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 1dlo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDXX XXXXXXXXXX GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.365 177.300 0.109 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.737 31.700 0.062 0.000 0.726 2 I N -1.108 119.524 120.570 0.104 0.000 2.752 2 I HA 0.374 4.544 4.170 0.000 0.000 0.289 2 I C 0.403 176.579 176.117 0.098 0.000 1.197 2 I CA 0.163 61.532 61.300 0.114 0.000 1.432 2 I CB 0.428 38.487 38.000 0.098 0.000 1.359 2 I HN 0.259 nan 8.210 nan 0.000 0.571 3 S N 6.955 122.721 115.700 0.110 0.000 2.565 3 S HA 0.486 4.956 4.470 0.000 0.000 0.290 3 S C -2.278 172.369 174.600 0.079 0.000 1.150 3 S CA -1.639 56.616 58.200 0.090 0.000 1.058 3 S CB 1.127 64.387 63.200 0.100 0.000 1.032 3 S HN 0.636 nan 8.310 nan 0.000 0.510 4 P HA 0.172 nan 4.420 nan 0.000 0.257 4 P C -1.009 176.324 177.300 0.055 0.000 1.227 4 P CA 0.438 63.569 63.100 0.053 0.000 0.981 4 P CB -0.486 31.239 31.700 0.041 0.000 1.044 5 I N 1.777 122.385 120.570 0.063 0.000 2.689 5 I HA 0.303 4.473 4.170 0.000 0.000 0.299 5 I C 0.508 176.660 176.117 0.058 0.000 1.059 5 I CA -1.185 60.153 61.300 0.063 0.000 1.055 5 I CB 2.753 40.801 38.000 0.080 0.000 1.243 5 I HN 0.187 nan 8.210 nan 0.000 0.425 6 E N 3.586 123.817 120.200 0.050 0.000 2.259 6 E HA 0.288 4.638 4.350 0.000 0.000 0.281 6 E C -0.473 176.160 176.600 0.056 0.000 1.027 6 E CA -0.550 55.879 56.400 0.048 0.000 0.838 6 E CB 1.060 30.784 29.700 0.039 0.000 1.066 6 E HN 0.631 nan 8.360 nan 0.000 0.401 7 T N 0.845 115.437 114.554 0.062 0.000 2.907 7 T HA 0.222 4.572 4.350 0.000 0.000 0.298 7 T C 0.239 174.980 174.700 0.068 0.000 1.017 7 T CA -0.930 61.214 62.100 0.072 0.000 1.118 7 T CB 1.074 69.990 68.868 0.080 0.000 0.948 7 T HN 0.228 nan 8.240 nan 0.000 0.531 8 V N 6.045 126.002 119.914 0.072 0.000 2.508 8 V HA 0.264 4.384 4.120 0.000 0.000 0.281 8 V C -1.582 174.566 176.094 0.091 0.000 1.041 8 V CA -1.602 60.740 62.300 0.070 0.000 1.016 8 V CB 0.430 32.289 31.823 0.060 0.000 0.984 8 V HN 0.860 nan 8.190 nan 0.000 0.478 9 P HA 0.182 nan 4.420 nan 0.000 0.271 9 P C -0.834 176.529 177.300 0.105 0.000 1.226 9 P CA 0.164 63.320 63.100 0.093 0.000 0.765 9 P CB 0.942 32.687 31.700 0.076 0.000 0.835 10 V N 1.167 121.144 119.914 0.104 0.000 2.656 10 V HA 0.633 4.753 4.120 0.000 0.000 0.307 10 V C -0.225 175.968 176.094 0.164 0.000 1.051 10 V CA -0.850 61.485 62.300 0.058 0.000 0.893 10 V CB 2.490 34.283 31.823 -0.050 0.000 0.999 10 V HN 0.357 nan 8.190 nan 0.000 0.426 11 K N 3.086 123.564 120.400 0.130 0.000 2.443 11 K HA 0.701 5.021 4.320 0.000 0.000 0.251 11 K C -1.157 175.561 176.600 0.197 0.000 0.972 11 K CA -0.959 55.467 56.287 0.232 0.000 0.833 11 K CB 2.882 35.454 32.500 0.120 0.000 1.317 11 K HN 0.624 nan 8.250 nan 0.000 0.441 12 L N 1.938 123.260 121.223 0.165 0.000 2.453 12 L HA 0.218 4.558 4.340 0.000 0.000 0.261 12 L C 0.573 177.435 176.870 -0.013 0.000 1.179 12 L CA -0.226 54.632 54.840 0.030 0.000 0.813 12 L CB 0.306 42.259 42.059 -0.177 0.000 1.110 12 L HN 0.396 nan 8.230 nan 0.000 0.466 13 K N 2.278 122.656 120.400 -0.037 0.000 2.440 13 K HA 0.053 4.373 4.320 0.000 0.000 0.270 13 K C -2.131 174.450 176.600 -0.031 0.000 0.980 13 K CA -1.108 55.152 56.287 -0.044 0.000 0.953 13 K CB -0.111 32.362 32.500 -0.044 0.000 0.925 13 K HN 0.370 nan 8.250 nan 0.000 0.497 14 P HA -0.106 nan 4.420 nan 0.000 0.266 14 P C 0.636 177.929 177.300 -0.011 0.000 1.195 14 P CA 0.695 63.788 63.100 -0.012 0.000 0.768 14 P CB 0.921 32.614 31.700 -0.010 0.000 0.838 15 G N 2.393 111.191 108.800 -0.003 0.000 2.640 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 15 G C 0.337 175.234 174.900 -0.004 0.000 1.222 15 G CA 0.312 45.412 45.100 -0.000 0.000 0.729 15 G HN 0.524 nan 8.290 nan 0.000 0.516 16 M N 1.221 120.810 119.600 -0.018 0.000 2.240 16 M HA 0.478 4.958 4.480 0.000 0.000 0.333 16 M C 0.375 176.641 176.300 -0.056 0.000 1.110 16 M CA 0.025 55.306 55.300 -0.031 0.000 1.173 16 M CB 0.587 33.162 32.600 -0.042 0.000 1.458 16 M HN 0.341 nan 8.290 nan 0.000 0.458 17 D N 0.301 120.670 120.400 -0.051 0.000 2.494 17 D HA 0.547 5.187 4.640 0.000 0.000 0.259 17 D C -0.276 175.896 176.300 -0.213 0.000 1.109 17 D CA -0.235 53.730 54.000 -0.058 0.000 1.040 17 D CB 1.249 42.099 40.800 0.083 0.000 1.175 17 D HN 0.630 nan 8.370 nan 0.000 0.584 18 G N -0.169 108.432 108.800 -0.331 0.000 2.572 18 G HA2 0.409 4.369 3.960 0.000 0.000 0.261 18 G HA3 0.409 4.369 3.960 0.000 0.000 0.261 18 G C -2.283 172.582 174.900 -0.059 0.000 1.197 18 G CA -0.943 43.761 45.100 -0.660 0.000 0.870 18 G HN 0.394 nan 8.290 nan 0.000 0.548 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.815 176.634 177.300 0.249 0.000 1.216 19 P CA 0.020 63.202 63.100 0.136 0.000 0.771 19 P CB 1.053 32.828 31.700 0.125 0.000 0.864 20 K N 2.137 122.648 120.400 0.186 0.000 3.163 20 K HA 0.289 4.609 4.320 0.000 0.000 0.186 20 K C -0.279 176.393 176.600 0.121 0.000 1.111 20 K CA -0.579 55.799 56.287 0.151 0.000 0.918 20 K CB 0.845 33.409 32.500 0.106 0.000 1.059 20 K HN 0.227 nan 8.250 nan 0.000 0.558 21 V N 1.290 121.286 119.914 0.138 0.000 2.834 21 V HA 0.163 4.283 4.120 0.000 0.000 0.301 21 V C 0.562 176.737 176.094 0.134 0.000 1.066 21 V CA -0.391 61.997 62.300 0.147 0.000 1.052 21 V CB 0.993 32.920 31.823 0.173 0.000 1.021 21 V HN 0.348 nan 8.190 nan 0.000 0.480 22 K N 1.701 122.194 120.400 0.155 0.000 2.095 22 K HA 0.503 4.823 4.320 0.000 0.000 0.252 22 K C -0.524 176.161 176.600 0.142 0.000 0.977 22 K CA -0.783 55.581 56.287 0.128 0.000 0.900 22 K CB 1.220 33.794 32.500 0.123 0.000 1.060 22 K HN 0.619 nan 8.250 nan 0.000 0.449 23 Q N 2.268 122.094 119.800 0.043 0.000 2.256 23 Q HA 0.161 4.501 4.340 0.000 0.000 0.254 23 Q C -1.351 174.667 176.000 0.031 0.000 0.916 23 Q CA -0.554 55.182 55.803 -0.112 0.000 0.932 23 Q CB 0.659 29.311 28.738 -0.143 0.000 1.207 23 Q HN 0.412 nan 8.270 nan 0.000 0.426 24 W N 4.071 125.376 121.300 0.009 0.000 2.316 24 W HA 0.467 5.127 4.660 0.000 0.000 0.321 24 W C -2.259 174.225 176.519 -0.059 0.000 1.203 24 W CA -2.726 54.601 57.345 -0.031 0.000 1.214 24 W CB -0.586 28.842 29.460 -0.053 0.000 1.169 24 W HN 0.537 nan 8.180 nan 0.000 0.561 25 P HA 0.102 nan 4.420 nan 0.000 0.264 25 P C -0.494 176.834 177.300 0.047 0.000 1.183 25 P CA 0.495 63.624 63.100 0.049 0.000 0.763 25 P CB 1.100 32.807 31.700 0.011 0.000 0.807 26 L N 2.150 123.366 121.223 -0.012 0.000 2.333 26 L HA 0.443 4.783 4.340 0.000 0.000 0.269 26 L C 1.426 178.266 176.870 -0.050 0.000 1.010 26 L CA -0.758 54.064 54.840 -0.030 0.000 0.818 26 L CB 1.861 43.874 42.059 -0.077 0.000 1.306 26 L HN 0.387 nan 8.230 nan 0.000 0.430 27 T N -3.367 111.154 114.554 -0.056 0.000 2.754 27 T HA 0.067 4.417 4.350 0.000 0.000 0.286 27 T C 0.819 175.472 174.700 -0.079 0.000 0.997 27 T CA -0.373 61.696 62.100 -0.052 0.000 0.982 27 T CB 0.980 69.831 68.868 -0.029 0.000 1.027 27 T HN 0.761 nan 8.240 nan 0.000 0.529 28 E N -0.330 119.834 120.200 -0.060 0.000 2.152 28 E HA -0.148 4.202 4.350 0.000 0.000 0.192 28 E C 1.908 178.444 176.600 -0.106 0.000 0.983 28 E CA 0.812 57.171 56.400 -0.070 0.000 0.818 28 E CB -0.003 29.674 29.700 -0.039 0.000 0.758 28 E HN 0.765 nan 8.360 nan 0.000 0.467 29 E N 0.846 120.983 120.200 -0.105 0.000 2.107 29 E HA -0.121 4.229 4.350 0.000 0.000 0.191 29 E C 1.626 177.956 176.600 -0.450 0.000 0.982 29 E CA 1.243 57.551 56.400 -0.153 0.000 0.809 29 E CB 0.167 29.877 29.700 0.016 0.000 0.756 29 E HN 0.123 nan 8.360 nan 0.000 0.459 30 K N -0.289 119.845 120.400 -0.444 0.000 2.228 30 K HA 0.018 4.338 4.320 0.000 0.000 0.202 30 K C 2.058 178.421 176.600 -0.396 0.000 1.051 30 K CA 0.870 56.805 56.287 -0.587 0.000 0.960 30 K CB 0.062 32.359 32.500 -0.338 0.000 0.743 30 K HN 0.210 nan 8.250 nan 0.000 0.458 31 I N 1.210 121.628 120.570 -0.253 0.000 2.193 31 I HA -0.237 3.933 4.170 0.000 0.000 0.240 31 I C 2.060 178.075 176.117 -0.170 0.000 1.084 31 I CA 1.184 62.381 61.300 -0.171 0.000 1.365 31 I CB -0.150 37.782 38.000 -0.114 0.000 1.064 31 I HN 0.045 nan 8.210 nan 0.000 0.410 32 K N 1.033 121.330 120.400 -0.171 0.000 2.089 32 K HA -0.232 4.088 4.320 0.000 0.000 0.210 32 K C 2.183 178.676 176.600 -0.178 0.000 1.048 32 K CA 1.855 58.059 56.287 -0.139 0.000 0.926 32 K CB -0.326 32.104 32.500 -0.116 0.000 0.714 32 K HN 0.355 nan 8.250 nan 0.000 0.448 33 A N 0.759 123.383 122.820 -0.327 0.000 1.898 33 A HA -0.098 4.222 4.320 0.000 0.000 0.216 33 A C 2.051 179.506 177.584 -0.215 0.000 1.181 33 A CA 1.211 53.032 52.037 -0.359 0.000 0.620 33 A CB -0.454 18.035 19.000 -0.852 0.000 0.819 33 A HN 0.174 nan 8.150 nan 0.000 0.442 34 L N -0.848 120.250 121.223 -0.209 0.000 2.291 34 L HA -0.064 4.276 4.340 0.000 0.000 0.214 34 L C 2.348 179.185 176.870 -0.055 0.000 1.120 34 L CA 0.324 55.092 54.840 -0.119 0.000 0.799 34 L CB -0.197 41.797 42.059 -0.107 0.000 0.925 34 L HN 0.223 nan 8.230 nan 0.000 0.446 35 V N 0.072 119.953 119.914 -0.055 0.000 2.379 35 V HA -0.231 3.889 4.120 0.000 0.000 0.245 35 V C 2.899 178.978 176.094 -0.025 0.000 1.044 35 V CA 2.059 64.354 62.300 -0.009 0.000 1.036 35 V CB -0.535 31.276 31.823 -0.020 0.000 0.664 35 V HN 0.591 nan 8.190 nan 0.000 0.453 36 E N 0.292 120.465 120.200 -0.045 0.000 2.000 36 E HA -0.275 4.075 4.350 0.000 0.000 0.199 36 E C 1.955 178.525 176.600 -0.051 0.000 1.011 36 E CA 1.949 58.327 56.400 -0.037 0.000 0.836 36 E CB -0.916 28.768 29.700 -0.026 0.000 0.778 36 E HN 0.561 nan 8.360 nan 0.000 0.462 37 I N 0.314 120.853 120.570 -0.052 0.000 2.244 37 I HA -0.403 3.767 4.170 0.000 0.000 0.252 37 I C 2.608 178.647 176.117 -0.129 0.000 1.062 37 I CA 1.974 63.234 61.300 -0.067 0.000 1.342 37 I CB -0.493 37.473 38.000 -0.056 0.000 1.031 37 I HN 0.479 nan 8.210 nan 0.000 0.433 38 C N -0.177 119.030 119.300 -0.156 0.000 2.551 38 C HA -0.021 4.439 4.460 0.000 0.000 0.277 38 C C 2.987 177.794 174.990 -0.305 0.000 1.349 38 C CA 0.890 59.722 59.018 -0.310 0.000 1.750 38 C CB -1.020 26.477 27.740 -0.407 0.000 2.058 38 C HN 0.631 nan 8.230 nan 0.000 0.518 39 T N -0.112 114.362 114.554 -0.133 0.000 2.777 39 T HA -0.135 4.215 4.350 0.000 0.000 0.266 39 T C 1.465 176.108 174.700 -0.096 0.000 1.040 39 T CA 1.505 63.563 62.100 -0.069 0.000 1.141 39 T CB -0.243 68.613 68.868 -0.021 0.000 0.868 39 T HN 0.429 nan 8.240 nan 0.000 0.444 40 E N 0.920 121.059 120.200 -0.101 0.000 2.112 40 E HA 0.117 4.467 4.350 0.000 0.000 0.190 40 E C 2.055 178.570 176.600 -0.143 0.000 0.979 40 E CA 0.608 56.951 56.400 -0.095 0.000 0.814 40 E CB -0.470 29.189 29.700 -0.069 0.000 0.762 40 E HN 0.553 nan 8.360 nan 0.000 0.460 41 M N 0.630 120.106 119.600 -0.206 0.000 2.460 41 M HA -0.107 4.373 4.480 0.000 0.000 0.263 41 M C 1.935 178.060 176.300 -0.292 0.000 1.071 41 M CA 1.152 56.278 55.300 -0.290 0.000 1.096 41 M CB 0.255 32.631 32.600 -0.374 0.000 1.408 41 M HN -0.033 nan 8.290 nan 0.000 0.463 42 E N 0.030 120.078 120.200 -0.253 0.000 2.140 42 E HA -0.125 4.225 4.350 0.000 0.000 0.191 42 E C 1.651 178.185 176.600 -0.109 0.000 0.973 42 E CA 0.682 56.965 56.400 -0.194 0.000 0.829 42 E CB 0.232 29.840 29.700 -0.154 0.000 0.781 42 E HN 0.503 nan 8.360 nan 0.000 0.466 43 K N 0.731 121.077 120.400 -0.091 0.000 2.057 43 K HA -0.122 4.198 4.320 0.000 0.000 0.207 43 K C 1.765 178.328 176.600 -0.061 0.000 1.049 43 K CA 1.301 57.553 56.287 -0.058 0.000 0.931 43 K CB -0.018 32.453 32.500 -0.047 0.000 0.714 43 K HN 0.133 nan 8.250 nan 0.000 0.440 44 E N -0.136 120.014 120.200 -0.084 0.000 2.515 44 E HA -0.062 4.288 4.350 0.000 0.000 0.201 44 E C 0.808 177.364 176.600 -0.073 0.000 1.071 44 E CA 0.443 56.798 56.400 -0.075 0.000 0.880 44 E CB -0.041 29.600 29.700 -0.098 0.000 0.828 44 E HN 0.522 nan 8.360 nan 0.000 0.540 45 G N 1.992 110.745 108.800 -0.080 0.000 2.168 45 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 45 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 45 G C 0.817 175.672 174.900 -0.075 0.000 0.997 45 G CA 0.906 45.969 45.100 -0.060 0.000 0.708 45 G HN 0.315 nan 8.290 nan 0.000 0.520 46 K N -0.459 119.850 120.400 -0.151 0.000 2.137 46 K HA 0.281 4.601 4.320 0.000 0.000 0.202 46 K C 1.491 177.965 176.600 -0.210 0.000 1.052 46 K CA 1.327 57.498 56.287 -0.192 0.000 0.961 46 K CB 0.248 32.504 32.500 -0.407 0.000 0.741 46 K HN 0.798 nan 8.250 nan 0.000 0.452 47 I N -2.375 118.032 120.570 -0.272 0.000 2.828 47 I HA 0.424 4.594 4.170 0.000 0.000 0.302 47 I C -1.062 174.987 176.117 -0.113 0.000 1.101 47 I CA -0.848 60.296 61.300 -0.260 0.000 1.031 47 I CB 2.511 40.230 38.000 -0.468 0.000 1.231 47 I HN -0.263 nan 8.210 nan 0.000 0.427 48 S N 2.948 118.649 115.700 0.001 0.000 2.568 48 S HA 0.494 4.964 4.470 0.000 0.000 0.293 48 S C -0.685 173.986 174.600 0.119 0.000 1.089 48 S CA -0.951 57.283 58.200 0.057 0.000 0.945 48 S CB 2.001 65.212 63.200 0.019 0.000 1.077 48 S HN 0.549 nan 8.310 nan 0.000 0.485 49 K N 1.726 122.173 120.400 0.078 0.000 2.326 49 K HA 0.456 4.776 4.320 0.000 0.000 0.275 49 K C -0.214 176.317 176.600 -0.115 0.000 1.018 49 K CA -0.003 56.224 56.287 -0.101 0.000 0.962 49 K CB 0.217 32.623 32.500 -0.156 0.000 0.953 49 K HN 0.567 nan 8.250 nan 0.000 0.475 50 I N -2.023 118.442 120.570 -0.175 0.000 2.934 50 I HA 0.545 4.715 4.170 0.000 0.000 0.306 50 I C 0.355 176.393 176.117 -0.132 0.000 1.110 50 I CA -1.213 60.013 61.300 -0.124 0.000 1.019 50 I CB 1.913 39.854 38.000 -0.098 0.000 1.227 50 I HN 0.563 nan 8.210 nan 0.000 0.434 51 G N 1.720 110.462 108.800 -0.098 0.000 2.494 51 G HA2 0.449 4.409 3.960 0.000 0.000 0.270 51 G HA3 0.449 4.409 3.960 0.000 0.000 0.270 51 G C -1.714 173.129 174.900 -0.096 0.000 1.423 51 G CA -0.813 44.230 45.100 -0.095 0.000 1.055 51 G HN 0.631 nan 8.290 nan 0.000 0.536 52 P HA 0.036 nan 4.420 nan 0.000 0.245 52 P C 1.044 178.294 177.300 -0.085 0.000 1.203 52 P CA 0.579 63.629 63.100 -0.084 0.000 0.792 52 P CB 0.355 32.010 31.700 -0.074 0.000 0.997 53 E N 0.648 120.802 120.200 -0.077 0.000 2.505 53 E HA -0.088 4.262 4.350 0.000 0.000 0.197 53 E C -0.176 176.370 176.600 -0.092 0.000 1.111 53 E CA 0.253 56.607 56.400 -0.077 0.000 0.887 53 E CB -0.897 28.768 29.700 -0.059 0.000 0.913 53 E HN 0.091 nan 8.360 nan 0.000 0.517 54 N N 1.320 119.959 118.700 -0.101 0.000 2.564 54 N HA 0.223 4.963 4.740 0.000 0.000 0.248 54 N C -2.221 173.175 175.510 -0.190 0.000 0.986 54 N CA -2.435 50.552 53.050 -0.104 0.000 0.921 54 N CB 1.830 40.303 38.487 -0.023 0.000 1.136 54 N HN -0.251 nan 8.380 nan 0.000 0.509 55 P HA -0.025 nan 4.420 nan 0.000 0.222 55 P C -0.359 176.725 177.300 -0.360 0.000 1.147 55 P CA 1.019 63.869 63.100 -0.417 0.000 0.790 55 P CB -0.043 31.321 31.700 -0.561 0.000 0.780 56 Y N -0.260 120.064 120.300 0.039 0.000 2.330 56 Y HA 0.364 4.914 4.550 0.000 0.000 0.341 56 Y C 1.216 177.149 175.900 0.056 0.000 1.278 56 Y CA -0.099 58.038 58.100 0.062 0.000 1.453 56 Y CB 0.149 38.672 38.460 0.105 0.000 1.342 56 Y HN -0.131 nan 8.280 nan 0.000 0.590 57 N N -1.035 117.819 118.700 0.256 0.000 3.049 57 N HA 0.263 5.003 4.740 0.000 0.000 0.244 57 N C -1.997 173.612 175.510 0.166 0.000 1.203 57 N CA -0.335 52.820 53.050 0.174 0.000 0.945 57 N CB 1.954 40.503 38.487 0.102 0.000 1.616 57 N HN 0.676 nan 8.380 nan 0.000 0.505 58 T N 1.889 116.525 114.554 0.137 0.000 2.909 58 T HA 0.533 4.883 4.350 0.000 0.000 0.299 58 T C -2.866 171.835 174.700 0.001 0.000 1.073 58 T CA -0.966 61.172 62.100 0.063 0.000 0.999 58 T CB 2.310 71.141 68.868 -0.062 0.000 1.098 58 T HN 0.262 nan 8.240 nan 0.000 0.477 59 P HA 0.338 nan 4.420 nan 0.000 0.276 59 P C -0.857 176.297 177.300 -0.242 0.000 1.230 59 P CA -0.520 62.461 63.100 -0.198 0.000 0.776 59 P CB 0.527 32.193 31.700 -0.057 0.000 0.888 60 V N 1.976 121.688 119.914 -0.337 0.000 2.628 60 V HA 0.882 5.002 4.120 0.000 0.000 0.306 60 V C -0.563 175.354 176.094 -0.295 0.000 1.045 60 V CA -0.795 61.338 62.300 -0.277 0.000 0.905 60 V CB 1.141 32.847 31.823 -0.196 0.000 0.997 60 V HN 0.545 nan 8.190 nan 0.000 0.436 61 F N 1.467 121.203 119.950 -0.358 0.000 2.754 61 F HA 1.037 5.564 4.527 0.000 0.000 0.320 61 F C -0.470 175.267 175.800 -0.106 0.000 1.156 61 F CA -1.022 56.816 58.000 -0.270 0.000 0.950 61 F CB 1.179 40.050 39.000 -0.215 0.000 1.388 61 F HN 0.877 nan 8.300 nan 0.000 0.485 62 A N 1.319 124.126 122.820 -0.022 0.000 2.371 62 A HA 0.845 5.165 4.320 0.000 0.000 0.311 62 A C -0.770 176.987 177.584 0.290 0.000 1.068 62 A CA -0.618 51.414 52.037 -0.008 0.000 0.744 62 A CB 1.017 19.970 19.000 -0.079 0.000 1.239 62 A HN 1.165 nan 8.150 nan 0.000 0.435 63 I N -1.499 119.229 120.570 0.262 0.000 3.654 63 I HA 0.803 4.973 4.170 0.000 0.000 0.278 63 I C -0.306 175.932 176.117 0.202 0.000 1.193 63 I CA -1.177 60.301 61.300 0.296 0.000 1.087 63 I CB 1.855 39.989 38.000 0.224 0.000 1.372 63 I HN 0.478 nan 8.210 nan 0.000 0.507 64 K N 0.847 121.242 120.400 -0.008 0.000 2.761 64 K HA 0.227 4.547 4.320 0.000 0.000 0.257 64 K C -0.108 176.402 176.600 -0.150 0.000 1.053 64 K CA -0.516 55.649 56.287 -0.203 0.000 1.035 64 K CB 1.576 33.793 32.500 -0.471 0.000 1.267 64 K HN 0.599 nan 8.250 nan 0.000 0.505 65 K N 1.687 122.011 120.400 -0.126 0.000 2.108 65 K HA -0.248 4.072 4.320 0.000 0.000 0.219 65 K C 0.242 176.742 176.600 -0.167 0.000 1.054 65 K CA 2.049 58.251 56.287 -0.142 0.000 0.945 65 K CB 0.102 32.528 32.500 -0.124 0.000 0.728 65 K HN 0.458 nan 8.250 nan 0.000 0.462 66 K N -2.882 117.425 120.400 -0.154 0.000 1.757 66 K HA 0.328 4.648 4.320 0.000 0.000 0.294 66 K C -0.857 175.663 176.600 -0.134 0.000 0.907 66 K CA -0.058 56.145 56.287 -0.140 0.000 0.665 66 K CB 0.345 32.774 32.500 -0.118 0.000 3.156 66 K HN 0.029 nan 8.250 nan 0.000 1.117 67 D N 0.177 120.512 120.400 -0.108 0.000 2.225 67 D HA 0.321 4.961 4.640 0.000 0.000 0.249 67 D C -0.076 176.154 176.300 -0.117 0.000 1.052 67 D CA -0.027 53.911 54.000 -0.104 0.000 0.909 67 D CB 0.707 41.466 40.800 -0.068 0.000 1.186 67 D HN 0.586 nan 8.370 nan 0.000 0.431 68 S N -1.349 114.271 115.700 -0.134 0.000 3.425 68 S HA -0.049 4.421 4.470 0.000 0.000 0.377 68 S C 0.977 175.490 174.600 -0.146 0.000 0.989 68 S CA 1.971 60.090 58.200 -0.135 0.000 1.183 68 S CB -2.615 60.535 63.200 -0.083 0.000 0.908 68 S HN 1.868 nan 8.310 nan 0.000 0.472 69 T N 0.126 114.560 114.554 -0.199 0.000 2.061 69 T HA 0.740 5.090 4.350 0.000 0.000 0.190 69 T C -0.327 174.247 174.700 -0.210 0.000 0.781 69 T CA -0.471 61.528 62.100 -0.167 0.000 1.192 69 T CB 0.411 69.205 68.868 -0.124 0.000 2.891 69 T HN 0.290 nan 8.240 nan 0.000 0.450 70 K N 0.549 120.850 120.400 -0.165 0.000 2.206 70 K HA 0.459 4.779 4.320 0.000 0.000 0.264 70 K C -1.540 174.992 176.600 -0.113 0.000 0.967 70 K CA -0.319 55.901 56.287 -0.112 0.000 0.844 70 K CB 1.077 33.566 32.500 -0.019 0.000 1.099 70 K HN 0.581 nan 8.250 nan 0.000 0.441 71 W N 2.486 123.770 121.300 -0.025 0.000 2.257 71 W HA 0.091 4.751 4.660 0.000 0.000 0.337 71 W C 0.794 177.289 176.519 -0.039 0.000 1.321 71 W CA 0.028 57.355 57.345 -0.031 0.000 1.267 71 W CB 0.452 29.894 29.460 -0.030 0.000 1.187 71 W HN 0.270 nan 8.180 nan 0.000 0.565 72 R N 3.362 123.997 120.500 0.225 0.000 2.599 72 R HA 0.285 4.625 4.340 0.000 0.000 0.295 72 R C -0.566 175.761 176.300 0.045 0.000 0.963 72 R CA -1.026 55.132 56.100 0.097 0.000 0.883 72 R CB 1.187 31.507 30.300 0.033 0.000 1.171 72 R HN 0.446 nan 8.270 nan 0.000 0.450 73 K N 3.643 124.042 120.400 -0.002 0.000 2.249 73 K HA 0.233 4.553 4.320 0.000 0.000 0.280 73 K C -1.314 175.193 176.600 -0.155 0.000 1.033 73 K CA -0.475 55.750 56.287 -0.102 0.000 0.946 73 K CB 0.738 33.186 32.500 -0.088 0.000 1.005 73 K HN 0.286 nan 8.250 nan 0.000 0.469 74 L N 5.129 126.137 121.223 -0.358 0.000 2.439 74 L HA 0.389 4.729 4.340 0.000 0.000 0.270 74 L C -1.694 174.911 176.870 -0.442 0.000 0.972 74 L CA -0.605 53.999 54.840 -0.393 0.000 0.836 74 L CB 1.892 43.574 42.059 -0.628 0.000 1.255 74 L HN 0.433 nan 8.230 nan 0.000 0.404 75 V N 3.637 123.406 119.914 -0.241 0.000 2.435 75 V HA 0.348 4.468 4.120 0.000 0.000 0.290 75 V C -0.417 175.568 176.094 -0.182 0.000 1.030 75 V CA -0.613 61.472 62.300 -0.357 0.000 0.881 75 V CB 1.612 33.049 31.823 -0.643 0.000 0.983 75 V HN 0.767 nan 8.190 nan 0.000 0.445 76 D N 3.451 123.826 120.400 -0.042 0.000 2.517 76 D HA 0.185 4.825 4.640 0.000 0.000 0.220 76 D C 0.338 176.684 176.300 0.077 0.000 1.158 76 D CA -0.178 53.937 54.000 0.192 0.000 0.992 76 D CB 0.081 41.149 40.800 0.446 0.000 1.058 76 D HN 0.364 nan 8.370 nan 0.000 0.516 77 F N 1.799 121.860 119.950 0.184 0.000 2.804 77 F HA 0.212 4.739 4.527 0.000 0.000 0.303 77 F C 2.093 177.990 175.800 0.162 0.000 1.154 77 F CA -0.088 58.013 58.000 0.169 0.000 1.401 77 F CB -0.034 39.077 39.000 0.186 0.000 1.106 77 F HN 0.273 nan 8.300 nan 0.000 0.568 78 R N 0.022 120.692 120.500 0.283 0.000 2.119 78 R HA -0.251 4.089 4.340 0.000 0.000 0.246 78 R C 1.993 178.383 176.300 0.149 0.000 1.146 78 R CA 1.865 58.063 56.100 0.162 0.000 0.962 78 R CB -0.269 30.055 30.300 0.038 0.000 0.863 78 R HN 0.158 nan 8.270 nan 0.000 0.442 79 E N 0.616 120.916 120.200 0.167 0.000 2.046 79 E HA -0.131 4.219 4.350 0.000 0.000 0.190 79 E C 1.752 178.447 176.600 0.158 0.000 0.982 79 E CA 0.715 57.197 56.400 0.137 0.000 0.800 79 E CB -0.228 29.552 29.700 0.134 0.000 0.756 79 E HN 0.104 nan 8.360 nan 0.000 0.449 80 L N 1.066 122.438 121.223 0.248 0.000 2.079 80 L HA -0.189 4.151 4.340 0.000 0.000 0.210 80 L C 1.491 178.522 176.870 0.267 0.000 1.081 80 L CA 1.646 56.630 54.840 0.241 0.000 0.752 80 L CB -0.586 41.678 42.059 0.342 0.000 0.896 80 L HN 0.112 nan 8.230 nan 0.000 0.433 81 N N 0.235 119.097 118.700 0.270 0.000 2.069 81 N HA -0.207 4.533 4.740 0.000 0.000 0.191 81 N C 1.709 177.285 175.510 0.109 0.000 1.031 81 N CA 1.708 54.873 53.050 0.192 0.000 0.852 81 N CB -0.327 38.249 38.487 0.149 0.000 1.018 81 N HN 0.453 nan 8.380 nan 0.000 0.423 82 K N 0.705 121.156 120.400 0.084 0.000 2.152 82 K HA -0.063 4.257 4.320 0.000 0.000 0.206 82 K C 1.643 178.260 176.600 0.028 0.000 1.048 82 K CA 1.031 57.342 56.287 0.040 0.000 0.933 82 K CB -0.082 32.436 32.500 0.031 0.000 0.721 82 K HN 0.227 nan 8.250 nan 0.000 0.447 83 R N 0.315 120.840 120.500 0.042 0.000 2.317 83 R HA 0.079 4.419 4.340 0.000 0.000 0.208 83 R C 0.124 176.439 176.300 0.025 0.000 0.914 83 R CA 0.188 56.289 56.100 0.002 0.000 1.060 83 R CB 0.510 30.779 30.300 -0.051 0.000 1.015 83 R HN -0.035 nan 8.270 nan 0.000 0.498 84 T N 2.278 116.886 114.554 0.091 0.000 2.837 84 T HA 0.070 4.420 4.350 0.000 0.000 0.285 84 T C -0.237 174.407 174.700 -0.093 0.000 0.984 84 T CA -0.706 61.460 62.100 0.109 0.000 1.049 84 T CB 1.428 70.479 68.868 0.305 0.000 0.947 84 T HN 0.241 nan 8.240 nan 0.000 0.472 85 Q N 2.572 122.248 119.800 -0.206 0.000 2.398 85 Q HA -0.061 4.279 4.340 0.000 0.000 0.329 85 Q C -0.733 174.979 176.000 -0.481 0.000 1.079 85 Q CA 0.298 55.895 55.803 -0.342 0.000 1.041 85 Q CB 0.259 28.722 28.738 -0.457 0.000 1.084 85 Q HN 0.475 nan 8.270 nan 0.000 0.386 86 D N 3.452 123.694 120.400 -0.263 0.000 2.339 86 D HA 0.105 4.745 4.640 0.000 0.000 0.256 86 D C -0.449 175.743 176.300 -0.181 0.000 1.214 86 D CA -0.079 53.826 54.000 -0.158 0.000 0.877 86 D CB 0.333 41.095 40.800 -0.063 0.000 1.111 86 D HN 0.389 nan 8.370 nan 0.000 0.478 87 F N 1.637 121.529 119.950 -0.097 0.000 2.595 87 F HA 0.023 4.550 4.527 0.000 0.000 0.359 87 F C 2.046 177.812 175.800 -0.058 0.000 1.147 87 F CA -0.194 57.752 58.000 -0.090 0.000 1.341 87 F CB -0.163 38.758 39.000 -0.130 0.000 1.104 87 F HN 0.559 nan 8.300 nan 0.000 0.603 88 W N 1.048 122.429 121.300 0.134 0.000 2.154 88 W HA -0.142 4.518 4.660 0.000 0.000 0.325 88 W C 1.898 178.450 176.519 0.056 0.000 1.256 88 W CA 3.314 60.699 57.345 0.068 0.000 1.092 88 W CB -1.234 28.264 29.460 0.063 0.000 1.090 88 W HN 0.711 nan 8.180 nan 0.000 0.494 89 E N -2.882 117.349 120.200 0.051 0.000 2.489 89 E HA 0.376 4.726 4.350 0.000 0.000 0.208 89 E C 0.997 177.611 176.600 0.024 0.000 0.814 89 E CA 0.369 56.790 56.400 0.035 0.000 1.348 89 E CB 0.025 29.739 29.700 0.024 0.000 1.334 89 E HN 0.694 nan 8.360 nan 0.000 0.672 90 V N 4.365 124.284 119.914 0.008 0.000 2.356 90 V HA 0.053 4.173 4.120 0.000 0.000 0.244 90 V C 0.311 176.372 176.094 -0.054 0.000 1.120 90 V CA 0.029 62.308 62.300 -0.035 0.000 1.181 90 V CB -0.355 31.426 31.823 -0.070 0.000 1.244 90 V HN 0.461 nan 8.190 nan 0.000 0.487 91 Q N 3.213 123.002 119.800 -0.019 0.000 2.697 91 Q HA 0.219 4.559 4.340 0.000 0.000 0.196 91 Q C 1.557 177.512 176.000 -0.075 0.000 1.121 91 Q CA -0.290 55.508 55.803 -0.009 0.000 1.151 91 Q CB 0.745 29.510 28.738 0.045 0.000 1.250 91 Q HN 0.508 nan 8.270 nan 0.000 0.658 92 L N -0.642 120.544 121.223 -0.062 0.000 2.083 92 L HA -0.111 4.229 4.340 0.000 0.000 0.209 92 L C 1.374 178.193 176.870 -0.085 0.000 1.083 92 L CA 1.570 56.337 54.840 -0.120 0.000 0.752 92 L CB -0.642 41.359 42.059 -0.096 0.000 0.899 92 L HN 0.680 nan 8.230 nan 0.000 0.433 93 G N -0.540 108.258 108.800 -0.004 0.000 3.259 93 G HA2 0.585 4.545 3.960 0.000 0.000 0.178 93 G HA3 0.585 4.545 3.960 0.000 0.000 0.178 93 G C -0.891 174.057 174.900 0.079 0.000 1.129 93 G CA -0.218 44.884 45.100 0.004 0.000 0.816 93 G HN -0.051 nan 8.290 nan 0.000 0.634 94 I N -1.838 118.835 120.570 0.172 0.000 3.042 94 I HA 0.596 4.766 4.170 0.000 0.000 0.310 94 I C -2.629 173.611 176.117 0.205 0.000 1.117 94 I CA -2.668 58.721 61.300 0.148 0.000 1.003 94 I CB 0.855 38.917 38.000 0.103 0.000 1.228 94 I HN 0.203 nan 8.210 nan 0.000 0.443 95 P HA -0.100 nan 4.420 nan 0.000 0.255 95 P C -0.018 177.359 177.300 0.128 0.000 1.151 95 P CA 0.620 63.798 63.100 0.130 0.000 0.767 95 P CB -0.244 31.505 31.700 0.081 0.000 0.736 96 H N 6.674 125.776 119.070 0.054 0.000 3.237 96 H HA -0.038 4.518 4.556 0.000 0.000 0.270 96 H C -1.253 174.013 175.328 -0.102 0.000 0.900 96 H CA -0.888 55.117 56.048 -0.071 0.000 1.415 96 H CB 0.157 29.842 29.762 -0.128 0.000 1.484 96 H HN 0.260 nan 8.280 nan 0.000 0.540 97 P HA -0.022 nan 4.420 nan 0.000 0.254 97 P C 0.584 177.566 177.300 -0.530 0.000 1.467 97 P CA 0.065 62.889 63.100 -0.460 0.000 1.281 97 P CB -0.292 31.204 31.700 -0.340 0.000 1.754 98 A N 3.303 125.953 122.820 -0.282 0.000 2.139 98 A HA -0.101 4.219 4.320 0.000 0.000 0.221 98 A C 2.177 179.668 177.584 -0.156 0.000 1.159 98 A CA 1.711 53.652 52.037 -0.159 0.000 0.662 98 A CB -1.000 17.973 19.000 -0.045 0.000 0.796 98 A HN 0.491 nan 8.150 nan 0.000 0.463 99 G N -1.302 107.402 108.800 -0.161 0.000 2.985 99 G HA2 0.172 4.132 3.960 0.000 0.000 0.209 99 G HA3 0.172 4.132 3.960 0.000 0.000 0.209 99 G C 1.169 175.982 174.900 -0.146 0.000 1.165 99 G CA 0.556 45.580 45.100 -0.125 0.000 0.776 99 G HN 0.400 nan 8.290 nan 0.000 0.541 100 L N 1.360 122.464 121.223 -0.198 0.000 2.131 100 L HA 0.010 4.350 4.340 0.000 0.000 0.210 100 L C 2.817 179.564 176.870 -0.206 0.000 1.092 100 L CA 2.060 56.795 54.840 -0.175 0.000 0.759 100 L CB -0.205 41.729 42.059 -0.209 0.000 0.903 100 L HN 0.409 nan 8.230 nan 0.000 0.435 101 K N -1.259 119.001 120.400 -0.233 0.000 2.228 101 K HA -0.092 4.228 4.320 0.000 0.000 0.202 101 K C 1.635 178.059 176.600 -0.294 0.000 1.051 101 K CA 1.110 57.211 56.287 -0.311 0.000 0.960 101 K CB -0.306 32.048 32.500 -0.243 0.000 0.743 101 K HN 0.187 nan 8.250 nan 0.000 0.458 102 K N 1.043 121.326 120.400 -0.195 0.000 2.487 102 K HA 0.084 4.404 4.320 0.000 0.000 0.192 102 K C -0.127 176.388 176.600 -0.140 0.000 1.027 102 K CA 0.144 56.341 56.287 -0.150 0.000 1.054 102 K CB 0.214 32.654 32.500 -0.099 0.000 0.824 102 K HN 0.009 nan 8.250 nan 0.000 0.510 103 K N 1.447 121.750 120.400 -0.162 0.000 2.270 103 K HA 0.036 4.356 4.320 0.000 0.000 0.276 103 K C 0.881 177.400 176.600 -0.134 0.000 1.023 103 K CA -0.005 56.210 56.287 -0.120 0.000 0.955 103 K CB 1.058 33.501 32.500 -0.096 0.000 0.975 103 K HN -0.162 nan 8.250 nan 0.000 0.471 104 K N 0.732 121.083 120.400 -0.082 0.000 2.217 104 K HA -0.013 4.307 4.320 0.000 0.000 0.202 104 K C -0.223 176.375 176.600 -0.003 0.000 1.051 104 K CA 0.751 57.000 56.287 -0.064 0.000 0.952 104 K CB 0.380 32.849 32.500 -0.052 0.000 0.736 104 K HN 0.446 nan 8.250 nan 0.000 0.453 105 S N -0.633 115.007 115.700 -0.101 0.000 2.536 105 S HA 0.451 4.921 4.470 0.000 0.000 0.271 105 S C -1.502 172.949 174.600 -0.249 0.000 1.134 105 S CA -0.772 57.267 58.200 -0.268 0.000 0.897 105 S CB 2.709 65.469 63.200 -0.733 0.000 1.094 105 S HN -0.092 nan 8.310 nan 0.000 0.473 106 V N 2.504 122.254 119.914 -0.273 0.000 2.612 106 V HA 0.554 4.674 4.120 0.000 0.000 0.301 106 V C -0.649 175.377 176.094 -0.114 0.000 1.059 106 V CA -0.461 61.782 62.300 -0.094 0.000 0.886 106 V CB 2.204 33.981 31.823 -0.076 0.000 1.007 106 V HN 0.937 nan 8.190 nan 0.000 0.426 107 T N 4.187 118.751 114.554 0.017 0.000 2.823 107 T HA 0.606 4.956 4.350 0.000 0.000 0.279 107 T C -0.424 174.208 174.700 -0.113 0.000 0.998 107 T CA -0.463 61.621 62.100 -0.027 0.000 0.994 107 T CB 1.841 70.765 68.868 0.094 0.000 0.960 107 T HN 0.319 nan 8.240 nan 0.000 0.448 108 V N 4.755 124.566 119.914 -0.172 0.000 2.370 108 V HA 0.465 4.585 4.120 0.000 0.000 0.283 108 V C -0.323 175.688 176.094 -0.138 0.000 1.023 108 V CA -0.683 61.447 62.300 -0.282 0.000 0.857 108 V CB 0.944 32.561 31.823 -0.344 0.000 0.985 108 V HN 0.699 nan 8.190 nan 0.000 0.443 109 L N 3.578 124.705 121.223 -0.161 0.000 2.346 109 L HA 0.533 4.873 4.340 0.000 0.000 0.276 109 L C -0.338 176.460 176.870 -0.120 0.000 1.006 109 L CA -0.620 54.152 54.840 -0.114 0.000 0.817 109 L CB 2.037 44.028 42.059 -0.113 0.000 1.272 109 L HN 0.510 nan 8.230 nan 0.000 0.421 110 D N 1.994 122.331 120.400 -0.106 0.000 2.374 110 D HA 0.142 4.782 4.640 0.000 0.000 0.240 110 D C 0.476 176.681 176.300 -0.158 0.000 1.229 110 D CA 0.002 53.932 54.000 -0.117 0.000 0.895 110 D CB 1.361 42.102 40.800 -0.098 0.000 1.046 110 D HN 0.164 nan 8.370 nan 0.000 0.498 111 V N 3.671 123.459 119.914 -0.209 0.000 3.649 111 V HA 0.098 4.218 4.120 0.000 0.000 0.275 111 V C 2.336 178.123 176.094 -0.512 0.000 1.281 111 V CA 0.824 62.938 62.300 -0.309 0.000 1.143 111 V CB 0.141 31.783 31.823 -0.302 0.000 0.892 111 V HN 0.735 nan 8.190 nan 0.000 0.441 112 G N 1.407 109.950 108.800 -0.428 0.000 2.550 112 G HA2 -0.329 3.631 3.960 0.000 0.000 0.222 112 G HA3 -0.329 3.631 3.960 0.000 0.000 0.222 112 G C 0.944 175.418 174.900 -0.711 0.000 1.113 112 G CA 1.514 46.309 45.100 -0.509 0.000 0.748 112 G HN 0.635 nan 8.290 nan 0.000 0.585 113 D N 0.861 120.943 120.400 -0.529 0.000 2.310 113 D HA 0.175 4.815 4.640 0.000 0.000 0.212 113 D C 2.468 178.474 176.300 -0.490 0.000 0.965 113 D CA 0.819 54.538 54.000 -0.467 0.000 0.879 113 D CB -0.258 40.445 40.800 -0.161 0.000 0.921 113 D HN 0.381 nan 8.370 nan 0.000 0.510 114 A N 0.341 122.761 122.820 -0.667 0.000 1.933 114 A HA -0.194 4.126 4.320 0.000 0.000 0.218 114 A C 1.476 178.560 177.584 -0.833 0.000 1.175 114 A CA 0.866 52.475 52.037 -0.713 0.000 0.628 114 A CB -0.888 17.528 19.000 -0.975 0.000 0.814 114 A HN 0.222 nan 8.150 nan 0.000 0.444 115 Y N -1.148 118.695 120.300 -0.762 0.000 2.333 115 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 115 Y C 1.588 177.386 175.900 -0.169 0.000 1.144 115 Y CA 0.189 57.947 58.100 -0.570 0.000 1.228 115 Y CB -0.872 37.293 38.460 -0.492 0.000 0.985 115 Y HN 0.342 nan 8.280 nan 0.000 0.542 116 F N -0.366 119.620 119.950 0.059 0.000 2.771 116 F HA -0.032 4.495 4.527 0.000 0.000 0.299 116 F C 2.230 178.085 175.800 0.090 0.000 1.177 116 F CA 0.384 58.441 58.000 0.095 0.000 1.450 116 F CB -1.091 37.952 39.000 0.070 0.000 1.114 116 F HN 0.098 nan 8.300 nan 0.000 0.587 117 S N -1.833 114.016 115.700 0.250 0.000 2.492 117 S HA 0.137 4.607 4.470 0.000 0.000 0.218 117 S C 0.518 175.258 174.600 0.232 0.000 1.016 117 S CA -0.071 58.265 58.200 0.226 0.000 0.916 117 S CB -0.370 62.967 63.200 0.228 0.000 0.791 117 S HN -0.104 nan 8.310 nan 0.000 0.513 118 V N 5.463 125.536 119.914 0.265 0.000 2.406 118 V HA 0.428 4.548 4.120 0.000 0.000 0.272 118 V C -2.103 174.114 176.094 0.205 0.000 1.043 118 V CA -2.117 60.331 62.300 0.246 0.000 0.915 118 V CB 1.033 33.041 31.823 0.308 0.000 0.988 118 V HN 0.350 nan 8.190 nan 0.000 0.466 119 P HA 0.234 nan 4.420 nan 0.000 0.272 119 P C -0.919 176.466 177.300 0.141 0.000 1.230 119 P CA -0.401 62.785 63.100 0.143 0.000 0.788 119 P CB 1.572 33.339 31.700 0.111 0.000 0.949 120 L N 1.394 122.698 121.223 0.135 0.000 2.346 120 L HA 0.465 4.805 4.340 0.000 0.000 0.274 120 L C -0.289 176.647 176.870 0.110 0.000 1.007 120 L CA -0.721 54.193 54.840 0.123 0.000 0.818 120 L CB 1.055 43.181 42.059 0.111 0.000 1.284 120 L HN 0.188 nan 8.230 nan 0.000 0.424 121 D N 2.729 123.195 120.400 0.110 0.000 2.662 121 D HA -0.104 4.536 4.640 0.000 0.000 0.237 121 D C 1.098 177.465 176.300 0.112 0.000 1.154 121 D CA 0.675 54.742 54.000 0.113 0.000 0.861 121 D CB 0.734 41.613 40.800 0.131 0.000 1.146 121 D HN 0.601 nan 8.370 nan 0.000 0.518 122 E N 2.730 122.977 120.200 0.078 0.000 2.171 122 E HA -0.222 4.128 4.350 0.000 0.000 0.197 122 E C 0.816 177.431 176.600 0.025 0.000 0.997 122 E CA 1.063 57.493 56.400 0.050 0.000 0.810 122 E CB 0.251 29.972 29.700 0.036 0.000 0.738 122 E HN 0.589 nan 8.360 nan 0.000 0.467 123 D N -0.766 119.660 120.400 0.043 0.000 2.149 123 D HA -0.120 4.520 4.640 0.000 0.000 0.201 123 D C 1.655 177.906 176.300 -0.080 0.000 0.972 123 D CA 0.531 54.529 54.000 -0.004 0.000 0.835 123 D CB -0.445 40.387 40.800 0.054 0.000 0.966 123 D HN 0.188 nan 8.370 nan 0.000 0.476 124 F N 1.559 121.441 119.950 -0.114 0.000 2.367 124 F HA 0.038 4.565 4.527 0.000 0.000 0.298 124 F C 2.174 177.843 175.800 -0.220 0.000 1.094 124 F CA 0.576 58.504 58.000 -0.120 0.000 1.409 124 F CB 0.167 39.175 39.000 0.013 0.000 1.064 124 F HN -0.237 nan 8.300 nan 0.000 0.528 125 R N 0.939 121.447 120.500 0.013 0.000 2.133 125 R HA -0.243 4.097 4.340 0.000 0.000 0.247 125 R C 2.242 178.472 176.300 -0.117 0.000 1.151 125 R CA 2.051 58.146 56.100 -0.009 0.000 0.971 125 R CB -0.527 29.797 30.300 0.040 0.000 0.866 125 R HN 0.412 nan 8.270 nan 0.000 0.447 126 K N -0.260 119.973 120.400 -0.278 0.000 2.113 126 K HA -0.193 4.127 4.320 0.000 0.000 0.208 126 K C 1.170 177.686 176.600 -0.141 0.000 1.047 126 K CA 1.681 57.842 56.287 -0.210 0.000 0.928 126 K CB -0.423 31.929 32.500 -0.247 0.000 0.716 126 K HN 0.222 nan 8.250 nan 0.000 0.446 127 Y N 2.444 122.489 120.300 -0.425 0.000 2.632 127 Y HA -0.021 4.529 4.550 0.000 0.000 0.301 127 Y C 2.021 177.736 175.900 -0.308 0.000 1.172 127 Y CA 0.953 58.665 58.100 -0.647 0.000 1.328 127 Y CB -0.567 37.220 38.460 -1.122 0.000 1.016 127 Y HN 0.346 nan 8.280 nan 0.000 0.529 128 T N -3.178 111.400 114.554 0.040 0.000 3.092 128 T HA 0.542 4.892 4.350 0.000 0.000 0.258 128 T C 0.885 175.882 174.700 0.494 0.000 1.031 128 T CA -0.000 62.276 62.100 0.293 0.000 0.925 128 T CB -0.396 68.587 68.868 0.191 0.000 1.036 128 T HN 0.174 nan 8.240 nan 0.000 0.544 129 A N 1.875 124.890 122.820 0.324 0.000 2.531 129 A HA 0.537 4.857 4.320 0.000 0.000 0.236 129 A C -0.020 177.751 177.584 0.311 0.000 1.062 129 A CA -0.304 51.878 52.037 0.243 0.000 0.760 129 A CB -0.483 18.605 19.000 0.147 0.000 0.995 129 A HN 0.760 nan 8.150 nan 0.000 0.501 130 F N -0.919 119.101 119.950 0.117 0.000 2.692 130 F HA 0.878 5.405 4.527 0.000 0.000 0.320 130 F C -0.363 175.451 175.800 0.024 0.000 1.123 130 F CA -0.898 57.130 58.000 0.048 0.000 0.961 130 F CB 1.313 40.328 39.000 0.026 0.000 1.383 130 F HN 0.380 nan 8.300 nan 0.000 0.483 131 T N 1.819 116.427 114.554 0.091 0.000 2.993 131 T HA 0.550 4.901 4.350 0.000 0.000 0.312 131 T C -0.961 173.758 174.700 0.032 0.000 1.115 131 T CA -0.436 61.636 62.100 -0.046 0.000 1.027 131 T CB 1.598 70.431 68.868 -0.060 0.000 1.116 131 T HN 0.610 nan 8.240 nan 0.000 0.464 132 I N 5.639 126.211 120.570 0.003 0.000 2.315 132 I HA 0.322 4.492 4.170 0.000 0.000 0.291 132 I C -1.794 174.294 176.117 -0.048 0.000 1.006 132 I CA -2.272 59.033 61.300 0.009 0.000 1.265 132 I CB 1.492 39.520 38.000 0.046 0.000 1.387 132 I HN 0.341 nan 8.210 nan 0.000 0.475 133 P HA 0.120 nan 4.420 nan 0.000 0.274 133 P C -0.824 176.440 177.300 -0.059 0.000 1.260 133 P CA -0.344 62.718 63.100 -0.063 0.000 0.793 133 P CB 0.891 32.552 31.700 -0.066 0.000 1.048 134 S N -0.761 114.907 115.700 -0.053 0.000 2.526 134 S HA 0.491 4.961 4.470 0.000 0.000 0.293 134 S C 0.075 174.650 174.600 -0.043 0.000 1.092 134 S CA -0.991 57.179 58.200 -0.050 0.000 0.980 134 S CB 0.555 63.725 63.200 -0.050 0.000 1.048 134 S HN 0.295 nan 8.310 nan 0.000 0.483 135 I N 3.135 123.680 120.570 -0.042 0.000 2.741 135 I HA 0.017 4.187 4.170 0.000 0.000 0.288 135 I C 1.120 177.219 176.117 -0.030 0.000 1.192 135 I CA 0.677 61.956 61.300 -0.035 0.000 1.426 135 I CB -0.207 37.773 38.000 -0.033 0.000 1.367 135 I HN 1.003 nan 8.210 nan 0.000 0.563 136 N N 5.644 124.328 118.700 -0.026 0.000 2.753 136 N HA -0.281 4.459 4.740 0.000 0.000 0.251 136 N C 0.001 175.496 175.510 -0.024 0.000 1.097 136 N CA 1.211 54.247 53.050 -0.023 0.000 0.786 136 N CB -1.037 37.438 38.487 -0.020 0.000 1.137 136 N HN 0.822 nan 8.380 nan 0.000 0.566 137 N N -0.882 117.801 118.700 -0.029 0.000 2.735 137 N HA -0.262 4.478 4.740 0.000 0.000 0.248 137 N C 0.769 176.260 175.510 -0.032 0.000 1.083 137 N CA 1.307 54.338 53.050 -0.031 0.000 0.703 137 N CB -1.096 37.375 38.487 -0.027 0.000 1.005 137 N HN 0.854 nan 8.380 nan 0.000 0.550 138 E N 0.275 120.455 120.200 -0.033 0.000 2.016 138 E HA -0.052 4.298 4.350 0.000 0.000 0.190 138 E C -0.135 176.442 176.600 -0.038 0.000 0.985 138 E CA 1.034 57.415 56.400 -0.032 0.000 0.802 138 E CB 0.168 29.850 29.700 -0.030 0.000 0.762 138 E HN 0.230 nan 8.360 nan 0.000 0.448 139 T N 3.685 118.212 114.554 -0.044 0.000 2.811 139 T HA 0.252 4.602 4.350 0.000 0.000 0.309 139 T C -2.500 172.163 174.700 -0.062 0.000 1.005 139 T CA -1.374 60.694 62.100 -0.053 0.000 0.955 139 T CB 1.343 70.178 68.868 -0.056 0.000 0.970 139 T HN 0.084 nan 8.240 nan 0.000 0.496 140 P HA 0.065 nan 4.420 nan 0.000 0.180 140 P C 0.888 178.135 177.300 -0.089 0.000 1.169 140 P CA 0.629 63.687 63.100 -0.069 0.000 1.228 140 P CB -0.791 30.868 31.700 -0.069 0.000 1.668 141 G N 3.464 112.212 108.800 -0.087 0.000 3.287 141 G HA2 -0.227 3.733 3.960 0.000 0.000 0.343 141 G HA3 -0.227 3.733 3.960 0.000 0.000 0.343 141 G C -0.109 174.696 174.900 -0.159 0.000 0.304 141 G CA -0.828 44.208 45.100 -0.107 0.000 1.257 141 G HN 0.399 nan 8.290 nan 0.000 0.567 142 I N 3.574 124.032 120.570 -0.187 0.000 2.291 142 I HA 0.254 4.424 4.170 0.000 0.000 0.292 142 I C 1.144 176.975 176.117 -0.475 0.000 1.064 142 I CA 0.018 61.120 61.300 -0.329 0.000 1.269 142 I CB 0.649 38.487 38.000 -0.270 0.000 1.418 142 I HN 0.434 nan 8.210 nan 0.000 0.485 143 R N 5.887 126.068 120.500 -0.531 0.000 2.428 143 R HA 0.641 4.981 4.340 0.000 0.000 0.294 143 R C -1.370 174.472 176.300 -0.764 0.000 1.000 143 R CA -0.573 55.203 56.100 -0.539 0.000 0.960 143 R CB 1.585 31.689 30.300 -0.326 0.000 1.076 143 R HN 0.345 nan 8.270 nan 0.000 0.475 144 Y N 0.048 119.957 120.300 -0.651 0.000 2.588 144 Y HA 0.216 4.766 4.550 0.000 0.000 0.343 144 Y C -0.455 175.114 175.900 -0.551 0.000 1.065 144 Y CA -1.032 56.690 58.100 -0.631 0.000 1.038 144 Y CB 2.274 40.256 38.460 -0.797 0.000 1.297 144 Y HN 0.480 nan 8.280 nan 0.000 0.467 145 Q N 0.697 120.481 119.800 -0.026 0.000 2.331 145 Q HA 0.514 4.854 4.340 0.000 0.000 0.272 145 Q C -1.944 174.185 176.000 0.216 0.000 1.062 145 Q CA -1.045 54.846 55.803 0.147 0.000 0.806 145 Q CB 1.880 30.673 28.738 0.091 0.000 1.312 145 Q HN 0.631 nan 8.270 nan 0.000 0.431 146 Y N 1.977 122.412 120.300 0.225 0.000 2.578 146 Y HA 0.020 4.570 4.550 0.000 0.000 0.339 146 Y C 1.125 177.082 175.900 0.094 0.000 1.231 146 Y CA 0.690 58.891 58.100 0.169 0.000 1.461 146 Y CB 0.617 39.192 38.460 0.193 0.000 1.323 146 Y HN 0.748 nan 8.280 nan 0.000 0.590 147 N N 0.771 119.596 118.700 0.208 0.000 2.250 147 N HA 0.086 4.826 4.740 0.000 0.000 0.190 147 N C -0.477 175.137 175.510 0.173 0.000 1.116 147 N CA 0.418 53.553 53.050 0.142 0.000 0.881 147 N CB 0.915 39.444 38.487 0.070 0.000 1.006 147 N HN 0.367 nan 8.380 nan 0.000 0.491 148 V N -1.820 118.249 119.914 0.258 0.000 3.155 148 V HA 0.506 4.626 4.120 0.000 0.000 0.313 148 V C 0.311 176.602 176.094 0.328 0.000 1.162 148 V CA -1.143 61.326 62.300 0.282 0.000 1.048 148 V CB 1.485 33.498 31.823 0.317 0.000 1.092 148 V HN -0.145 nan 8.190 nan 0.000 0.447 149 L N 2.491 123.883 121.223 0.281 0.000 2.559 149 L HA 0.250 4.590 4.340 0.000 0.000 0.274 149 L C -2.159 174.829 176.870 0.197 0.000 1.205 149 L CA -0.823 54.134 54.840 0.196 0.000 0.907 149 L CB 0.369 42.502 42.059 0.123 0.000 1.153 149 L HN 0.533 nan 8.230 nan 0.000 0.490 150 P HA 0.118 nan 4.420 nan 0.000 0.277 150 P C -0.124 177.147 177.300 -0.049 0.000 1.240 150 P CA -0.516 62.409 63.100 -0.292 0.000 0.798 150 P CB 0.730 31.923 31.700 -0.845 0.000 0.979 151 Q N 0.943 120.817 119.800 0.123 0.000 2.123 151 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 151 Q C 2.124 178.217 176.000 0.156 0.000 0.966 151 Q CA 1.776 57.665 55.803 0.144 0.000 0.845 151 Q CB -0.621 28.205 28.738 0.146 0.000 0.907 151 Q HN 0.697 nan 8.270 nan 0.000 0.439 152 G N 0.146 109.122 108.800 0.293 0.000 2.394 152 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 152 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 152 G C 0.122 175.175 174.900 0.255 0.000 1.165 152 G CA -0.390 44.954 45.100 0.406 0.000 0.784 152 G HN 0.229 nan 8.290 nan 0.000 0.535 153 W N 2.309 123.437 121.300 -0.286 0.000 2.691 153 W HA -0.053 4.607 4.660 0.000 0.000 0.332 153 W C 1.972 178.327 176.519 -0.274 0.000 1.121 153 W CA 0.506 57.570 57.345 -0.468 0.000 1.369 153 W CB 0.664 29.737 29.460 -0.645 0.000 1.180 153 W HN 0.299 nan 8.180 nan 0.000 0.577 154 K N 1.902 121.938 120.400 -0.608 0.000 2.323 154 K HA 0.160 4.480 4.320 0.000 0.000 0.197 154 K C 1.778 177.874 176.600 -0.839 0.000 1.043 154 K CA 1.053 57.020 56.287 -0.534 0.000 0.997 154 K CB -0.432 31.901 32.500 -0.278 0.000 0.807 154 K HN 0.480 nan 8.250 nan 0.000 0.497 155 G N 1.123 108.910 108.800 -1.688 0.000 2.448 155 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 155 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 155 G C 1.356 175.534 174.900 -1.203 0.000 1.135 155 G CA 0.694 44.766 45.100 -1.713 0.000 0.784 155 G HN 0.380 nan 8.290 nan 0.000 0.543 156 S N 2.122 117.281 115.700 -0.902 0.000 2.353 156 S HA -0.111 4.359 4.470 0.000 0.000 0.222 156 S C 0.238 174.431 174.600 -0.679 0.000 1.035 156 S CA 1.524 59.262 58.200 -0.771 0.000 1.025 156 S CB -1.389 61.029 63.200 -1.303 0.000 0.902 156 S HN 0.427 nan 8.310 nan 0.000 0.440 157 P HA 0.028 nan 4.420 nan 0.000 0.220 157 P C 1.353 178.494 177.300 -0.265 0.000 1.148 157 P CA 1.504 64.474 63.100 -0.217 0.000 0.803 157 P CB -0.112 31.482 31.700 -0.178 0.000 0.782 158 A N 0.200 122.706 122.820 -0.523 0.000 1.873 158 A HA -0.107 4.213 4.320 0.000 0.000 0.215 158 A C 2.375 179.628 177.584 -0.551 0.000 1.186 158 A CA 1.192 52.841 52.037 -0.646 0.000 0.616 158 A CB -1.417 16.807 19.000 -1.293 0.000 0.823 158 A HN 0.105 nan 8.150 nan 0.000 0.442 159 I N -2.339 117.905 120.570 -0.543 0.000 2.233 159 I HA -0.139 4.031 4.170 0.000 0.000 0.243 159 I C 1.819 177.891 176.117 -0.074 0.000 1.093 159 I CA 1.101 62.231 61.300 -0.283 0.000 1.380 159 I CB -0.147 37.742 38.000 -0.184 0.000 1.067 159 I HN 0.358 nan 8.210 nan 0.000 0.413 160 F N 1.318 121.175 119.950 -0.156 0.000 2.697 160 F HA 0.019 4.546 4.527 0.000 0.000 0.297 160 F C 1.999 177.762 175.800 -0.063 0.000 1.203 160 F CA 0.292 58.268 58.000 -0.039 0.000 1.421 160 F CB -0.297 38.781 39.000 0.129 0.000 1.033 160 F HN 0.059 nan 8.300 nan 0.000 0.512 161 Q N -0.864 118.893 119.800 -0.071 0.000 2.089 161 Q HA -0.107 4.233 4.340 0.000 0.000 0.195 161 Q C 2.346 178.238 176.000 -0.179 0.000 0.963 161 Q CA 1.433 57.177 55.803 -0.099 0.000 0.834 161 Q CB 0.054 28.733 28.738 -0.097 0.000 0.906 161 Q HN 0.327 nan 8.270 nan 0.000 0.452 162 S N 0.358 115.945 115.700 -0.188 0.000 2.372 162 S HA -0.210 4.260 4.470 0.000 0.000 0.227 162 S C 2.026 176.462 174.600 -0.273 0.000 1.044 162 S CA 1.501 59.591 58.200 -0.183 0.000 1.050 162 S CB -0.356 62.754 63.200 -0.150 0.000 0.901 162 S HN 0.353 nan 8.310 nan 0.000 0.447 163 S N 1.306 116.728 115.700 -0.463 0.000 2.344 163 S HA -0.124 4.346 4.470 0.000 0.000 0.217 163 S C 1.935 176.198 174.600 -0.561 0.000 1.033 163 S CA 1.641 59.448 58.200 -0.656 0.000 1.017 163 S CB -0.458 61.910 63.200 -1.386 0.000 0.941 163 S HN 0.394 nan 8.310 nan 0.000 0.430 164 M N 2.277 121.573 119.600 -0.505 0.000 2.082 164 M HA -0.157 4.323 4.480 0.000 0.000 0.258 164 M C 2.119 178.275 176.300 -0.239 0.000 1.069 164 M CA 2.184 57.352 55.300 -0.220 0.000 1.102 164 M CB -1.389 31.210 32.600 -0.001 0.000 1.336 164 M HN 0.511 nan 8.290 nan 0.000 0.404 165 T N -1.922 112.510 114.554 -0.203 0.000 2.788 165 T HA -0.165 4.185 4.350 0.000 0.000 0.268 165 T C 1.841 176.420 174.700 -0.202 0.000 1.044 165 T CA 1.648 63.651 62.100 -0.162 0.000 1.139 165 T CB -0.554 68.247 68.868 -0.112 0.000 0.867 165 T HN 0.474 nan 8.240 nan 0.000 0.454 166 K N 0.774 121.022 120.400 -0.254 0.000 2.097 166 K HA 0.120 4.440 4.320 0.000 0.000 0.205 166 K C 2.308 178.559 176.600 -0.581 0.000 1.050 166 K CA 1.209 57.333 56.287 -0.272 0.000 0.938 166 K CB -0.310 32.075 32.500 -0.190 0.000 0.718 166 K HN 0.397 nan 8.250 nan 0.000 0.442 167 I N 0.971 121.060 120.570 -0.802 0.000 2.353 167 I HA -0.224 3.946 4.170 0.000 0.000 0.248 167 I C 2.033 177.795 176.117 -0.591 0.000 1.119 167 I CA 1.129 61.665 61.300 -1.273 0.000 1.417 167 I CB -0.183 37.275 38.000 -0.903 0.000 1.078 167 I HN 0.140 nan 8.210 nan 0.000 0.421 168 L N 0.539 121.553 121.223 -0.347 0.000 2.341 168 L HA -0.090 4.250 4.340 0.000 0.000 0.214 168 L C 2.574 179.393 176.870 -0.086 0.000 1.115 168 L CA 0.469 55.193 54.840 -0.194 0.000 0.820 168 L CB -0.573 41.387 42.059 -0.166 0.000 0.944 168 L HN 0.341 nan 8.230 nan 0.000 0.452 169 E N 1.761 121.905 120.200 -0.093 0.000 2.086 169 E HA -0.278 4.072 4.350 0.000 0.000 0.205 169 E C -0.656 175.974 176.600 0.050 0.000 1.027 169 E CA 2.023 58.414 56.400 -0.014 0.000 0.830 169 E CB -1.159 28.535 29.700 -0.009 0.000 0.751 169 E HN 0.305 nan 8.360 nan 0.000 0.456 170 P HA -0.116 nan 4.420 nan 0.000 0.214 170 P C 1.369 178.724 177.300 0.092 0.000 1.163 170 P CA 1.299 64.501 63.100 0.170 0.000 0.883 170 P CB -0.380 31.556 31.700 0.393 0.000 0.788 171 F N 0.789 120.657 119.950 -0.137 0.000 2.161 171 F HA -0.194 4.333 4.527 0.000 0.000 0.300 171 F C 1.831 177.563 175.800 -0.114 0.000 1.089 171 F CA 1.692 59.569 58.000 -0.205 0.000 1.282 171 F CB -0.308 38.459 39.000 -0.388 0.000 1.010 171 F HN -0.195 nan 8.300 nan 0.000 0.485 172 K N -0.071 120.408 120.400 0.131 0.000 2.288 172 K HA -0.089 4.231 4.320 0.000 0.000 0.201 172 K C 2.321 178.923 176.600 0.003 0.000 1.048 172 K CA 1.076 57.407 56.287 0.073 0.000 0.956 172 K CB -0.184 32.347 32.500 0.052 0.000 0.746 172 K HN 0.291 nan 8.250 nan 0.000 0.461 173 K N 1.399 121.793 120.400 -0.008 0.000 2.021 173 K HA -0.112 4.208 4.320 0.000 0.000 0.205 173 K C 1.920 178.486 176.600 -0.057 0.000 1.047 173 K CA 1.139 57.415 56.287 -0.018 0.000 0.943 173 K CB -0.730 31.772 32.500 0.003 0.000 0.725 173 K HN 0.201 nan 8.250 nan 0.000 0.439 174 Q N 0.379 120.116 119.800 -0.105 0.000 2.061 174 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 174 Q C 0.086 175.967 176.000 -0.198 0.000 0.984 174 Q CA 1.050 56.752 55.803 -0.167 0.000 0.846 174 Q CB 0.096 28.672 28.738 -0.270 0.000 0.902 174 Q HN 0.488 nan 8.270 nan 0.000 0.421 175 N N 0.648 119.199 118.700 -0.249 0.000 2.518 175 N HA 0.160 4.900 4.740 0.000 0.000 0.254 175 N C -2.308 173.159 175.510 -0.072 0.000 0.979 175 N CA -1.014 51.923 53.050 -0.188 0.000 0.930 175 N CB 1.882 40.185 38.487 -0.307 0.000 1.152 175 N HN 0.107 nan 8.380 nan 0.000 0.505 176 P HA 0.266 nan 4.420 nan 0.000 0.282 176 P C -0.284 177.011 177.300 -0.007 0.000 1.327 176 P CA 0.272 63.362 63.100 -0.017 0.000 0.949 176 P CB 0.953 32.639 31.700 -0.022 0.000 1.445 177 D N -0.243 120.152 120.400 -0.008 0.000 2.469 177 D HA 0.249 4.889 4.640 0.000 0.000 0.215 177 D C 0.452 176.760 176.300 0.013 0.000 1.154 177 D CA 0.028 54.027 54.000 -0.002 0.000 0.832 177 D CB 0.654 41.450 40.800 -0.007 0.000 1.008 177 D HN 0.233 nan 8.370 nan 0.000 0.506 178 I N 1.915 122.502 120.570 0.028 0.000 2.307 178 I HA 0.147 4.317 4.170 0.000 0.000 0.287 178 I C -0.103 176.054 176.117 0.067 0.000 1.054 178 I CA -0.616 60.720 61.300 0.060 0.000 1.218 178 I CB 1.481 39.539 38.000 0.097 0.000 1.398 178 I HN -0.377 nan 8.210 nan 0.000 0.475 179 V N 7.851 127.794 119.914 0.048 0.000 2.508 179 V HA 0.252 4.372 4.120 0.000 0.000 0.281 179 V C 0.370 176.503 176.094 0.064 0.000 1.041 179 V CA 0.139 62.462 62.300 0.038 0.000 1.016 179 V CB 1.069 32.893 31.823 0.003 0.000 0.984 179 V HN 0.461 nan 8.190 nan 0.000 0.478 180 I N 5.376 125.988 120.570 0.071 0.000 2.498 180 I HA 0.464 4.634 4.170 0.000 0.000 0.290 180 I C -1.206 175.000 176.117 0.148 0.000 1.032 180 I CA -0.736 60.614 61.300 0.084 0.000 1.073 180 I CB 1.970 39.978 38.000 0.014 0.000 1.251 180 I HN 0.594 nan 8.210 nan 0.000 0.426 181 Y N 5.609 125.953 120.300 0.074 0.000 2.442 181 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 181 Y C -0.916 175.106 175.900 0.203 0.000 0.976 181 Y CA -0.657 57.502 58.100 0.099 0.000 1.040 181 Y CB 1.859 40.355 38.460 0.060 0.000 1.228 181 Y HN 0.515 nan 8.280 nan 0.000 0.451 182 Q N 5.398 124.905 119.800 -0.488 0.000 2.333 182 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 182 Q C -2.195 173.593 176.000 -0.353 0.000 0.989 182 Q CA -0.861 54.794 55.803 -0.247 0.000 0.842 182 Q CB 1.259 29.901 28.738 -0.160 0.000 1.262 182 Q HN 0.763 nan 8.270 nan 0.000 0.451 183 Y N 6.891 127.176 120.300 -0.024 0.000 2.345 183 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 183 Y C 0.452 176.471 175.900 0.199 0.000 0.959 183 Y CA -0.297 57.850 58.100 0.078 0.000 1.204 183 Y CB 0.367 39.006 38.460 0.300 0.000 1.135 183 Y HN 0.959 nan 8.280 nan 0.000 0.477 184 M N 1.419 120.793 119.600 -0.377 0.000 7.319 184 M HA -0.421 4.059 4.480 0.000 0.000 0.304 184 M C 0.233 176.587 176.300 0.090 0.000 0.480 184 M CA 2.278 57.462 55.300 -0.193 0.000 1.311 184 M CB -0.986 31.456 32.600 -0.265 0.000 0.421 184 M HN 0.544 nan 8.290 nan 0.000 0.665 185 D N 1.469 121.955 120.400 0.143 0.000 2.336 185 D HA 0.172 4.812 4.640 0.000 0.000 0.229 185 D C -0.318 175.987 176.300 0.009 0.000 1.061 185 D CA 0.659 54.718 54.000 0.099 0.000 0.875 185 D CB -0.163 40.687 40.800 0.083 0.000 0.904 185 D HN 0.321 nan 8.370 nan 0.000 0.525 186 D N 0.376 120.829 120.400 0.088 0.000 2.433 186 D HA 0.344 4.984 4.640 0.000 0.000 0.236 186 D C -0.635 175.698 176.300 0.055 0.000 1.026 186 D CA -0.668 53.358 54.000 0.043 0.000 0.884 186 D CB 2.623 43.476 40.800 0.089 0.000 1.384 186 D HN -0.134 nan 8.370 nan 0.000 0.477 187 L N 2.033 123.223 121.223 -0.055 0.000 2.342 187 L HA 0.296 4.637 4.340 0.000 0.000 0.276 187 L C -1.483 175.362 176.870 -0.042 0.000 0.997 187 L CA -0.575 54.258 54.840 -0.012 0.000 0.838 187 L CB 0.754 42.762 42.059 -0.085 0.000 1.224 187 L HN 0.240 nan 8.230 nan 0.000 0.416 188 Y N 4.439 124.789 120.300 0.084 0.000 2.452 188 Y HA 0.399 4.949 4.550 0.000 0.000 0.348 188 Y C 0.060 175.999 175.900 0.066 0.000 0.985 188 Y CA -0.221 57.946 58.100 0.111 0.000 1.214 188 Y CB 1.003 39.596 38.460 0.221 0.000 1.136 188 Y HN 0.232 nan 8.280 nan 0.000 0.523 189 V N 4.017 123.991 119.914 0.099 0.000 2.328 189 V HA 0.620 4.740 4.120 0.000 0.000 0.278 189 V C 0.395 176.558 176.094 0.114 0.000 1.021 189 V CA -0.710 61.629 62.300 0.065 0.000 0.838 189 V CB 1.148 32.954 31.823 -0.028 0.000 0.999 189 V HN 0.882 nan 8.190 nan 0.000 0.447 190 G N 3.202 112.070 108.800 0.112 0.000 2.470 190 G HA2 0.701 4.661 3.960 0.000 0.000 0.320 190 G HA3 0.701 4.661 3.960 0.000 0.000 0.320 190 G C -0.525 174.450 174.900 0.125 0.000 1.245 190 G CA -0.388 44.785 45.100 0.122 0.000 0.935 190 G HN 0.859 nan 8.290 nan 0.000 0.476 191 S N 0.604 116.425 115.700 0.202 0.000 2.546 191 S HA 0.343 4.813 4.470 0.000 0.000 0.272 191 S C -0.773 173.913 174.600 0.143 0.000 1.140 191 S CA -0.885 57.409 58.200 0.157 0.000 0.920 191 S CB 2.258 65.556 63.200 0.162 0.000 1.083 191 S HN 0.395 nan 8.310 nan 0.000 0.476 192 D N 2.520 122.961 120.400 0.068 0.000 2.977 192 D HA 0.226 4.866 4.640 0.000 0.000 0.241 192 D C 0.182 176.514 176.300 0.053 0.000 1.206 192 D CA 0.354 54.375 54.000 0.036 0.000 0.902 192 D CB -0.284 40.520 40.800 0.006 0.000 1.131 192 D HN 0.452 nan 8.370 nan 0.000 0.447 193 L N -0.127 121.166 121.223 0.115 0.000 2.347 193 L HA 0.328 4.668 4.340 0.000 0.000 0.268 193 L C 0.690 177.616 176.870 0.093 0.000 1.019 193 L CA -1.117 53.791 54.840 0.113 0.000 0.806 193 L CB 0.903 43.060 42.059 0.164 0.000 1.339 193 L HN -0.199 nan 8.230 nan 0.000 0.463 194 E N 0.305 120.552 120.200 0.078 0.000 2.338 194 E HA 0.071 4.421 4.350 0.000 0.000 0.272 194 E C 0.858 177.520 176.600 0.103 0.000 1.029 194 E CA -0.036 56.395 56.400 0.053 0.000 0.872 194 E CB 1.325 31.047 29.700 0.037 0.000 1.015 194 E HN 0.447 nan 8.360 nan 0.000 0.417 195 I N 2.469 123.080 120.570 0.067 0.000 2.300 195 I HA -0.269 3.901 4.170 0.000 0.000 0.252 195 I C 1.612 177.820 176.117 0.151 0.000 1.119 195 I CA 1.861 63.231 61.300 0.117 0.000 1.384 195 I CB -0.015 38.036 38.000 0.085 0.000 1.062 195 I HN 0.710 nan 8.210 nan 0.000 0.426 196 G N -0.801 108.058 108.800 0.098 0.000 2.430 196 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 196 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 196 G C 1.370 176.320 174.900 0.083 0.000 1.146 196 G CA 0.699 45.847 45.100 0.081 0.000 0.793 196 G HN 0.534 nan 8.290 nan 0.000 0.537 197 Q N 0.057 119.910 119.800 0.088 0.000 2.217 197 Q HA 0.338 4.678 4.340 0.000 0.000 0.226 197 Q C 1.323 177.378 176.000 0.093 0.000 0.875 197 Q CA 0.288 56.133 55.803 0.069 0.000 0.974 197 Q CB -0.727 28.040 28.738 0.049 0.000 1.079 197 Q HN 0.773 nan 8.270 nan 0.000 0.463 198 H N -1.003 118.089 119.070 0.037 0.000 2.545 198 H HA 0.228 4.784 4.556 0.000 0.000 0.251 198 H C 1.329 176.685 175.328 0.046 0.000 0.934 198 H CA 0.189 56.263 56.048 0.043 0.000 1.116 198 H CB 0.823 30.615 29.762 0.050 0.000 1.439 198 H HN 0.474 nan 8.280 nan 0.000 0.445 199 R N 0.482 121.057 120.500 0.126 0.000 2.339 199 R HA 0.006 4.346 4.340 0.000 0.000 0.199 199 R C 1.228 177.547 176.300 0.032 0.000 1.018 199 R CA 1.068 57.218 56.100 0.085 0.000 1.036 199 R CB 0.366 30.733 30.300 0.113 0.000 0.899 199 R HN 0.245 nan 8.270 nan 0.000 0.473 200 T N -0.049 114.514 114.554 0.015 0.000 2.990 200 T HA 0.032 4.382 4.350 0.000 0.000 0.237 200 T C 1.534 176.243 174.700 0.015 0.000 1.009 200 T CA 0.151 62.262 62.100 0.019 0.000 1.195 200 T CB 0.156 69.037 68.868 0.021 0.000 0.885 200 T HN -0.043 nan 8.240 nan 0.000 0.424 201 K N 1.249 121.643 120.400 -0.009 0.000 2.228 201 K HA -0.063 4.257 4.320 0.000 0.000 0.205 201 K C 2.005 178.655 176.600 0.082 0.000 1.045 201 K CA 0.880 57.187 56.287 0.034 0.000 0.931 201 K CB -0.408 32.073 32.500 -0.032 0.000 0.727 201 K HN 0.303 nan 8.250 nan 0.000 0.458 202 I N 0.364 120.907 120.570 -0.045 0.000 2.277 202 I HA -0.162 4.008 4.170 0.000 0.000 0.243 202 I C 2.230 178.337 176.117 -0.016 0.000 1.094 202 I CA 1.044 62.304 61.300 -0.065 0.000 1.393 202 I CB -1.126 36.821 38.000 -0.089 0.000 1.078 202 I HN 0.113 nan 8.210 nan 0.000 0.417 203 E N 1.311 121.519 120.200 0.013 0.000 2.265 203 E HA -0.196 4.154 4.350 0.000 0.000 0.196 203 E C 1.974 178.615 176.600 0.069 0.000 0.996 203 E CA 1.068 57.486 56.400 0.030 0.000 0.832 203 E CB -0.012 29.707 29.700 0.031 0.000 0.756 203 E HN 0.456 nan 8.360 nan 0.000 0.491 204 E N -0.536 119.735 120.200 0.119 0.000 2.152 204 E HA -0.146 4.204 4.350 0.000 0.000 0.192 204 E C 1.813 178.574 176.600 0.269 0.000 0.983 204 E CA 0.766 57.291 56.400 0.207 0.000 0.818 204 E CB -0.050 29.799 29.700 0.247 0.000 0.758 204 E HN 0.226 nan 8.360 nan 0.000 0.467 205 L N 1.100 122.396 121.223 0.122 0.000 2.179 205 L HA -0.055 4.285 4.340 0.000 0.000 0.208 205 L C 2.244 179.067 176.870 -0.079 0.000 1.096 205 L CA 1.417 56.115 54.840 -0.236 0.000 0.779 205 L CB -0.187 41.474 42.059 -0.663 0.000 0.922 205 L HN -0.087 nan 8.230 nan 0.000 0.443 206 R N -1.022 119.463 120.500 -0.025 0.000 2.070 206 R HA -0.151 4.189 4.340 0.000 0.000 0.233 206 R C 2.152 178.478 176.300 0.044 0.000 1.137 206 R CA 1.595 57.691 56.100 -0.007 0.000 0.945 206 R CB -0.121 30.177 30.300 -0.003 0.000 0.845 206 R HN 0.421 nan 8.270 nan 0.000 0.430 207 Q N -0.558 119.290 119.800 0.079 0.000 2.167 207 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 207 Q C 1.988 178.073 176.000 0.143 0.000 0.970 207 Q CA 1.215 57.075 55.803 0.095 0.000 0.855 207 Q CB -0.491 28.301 28.738 0.090 0.000 0.911 207 Q HN 0.552 nan 8.270 nan 0.000 0.438 208 H N 0.666 119.794 119.070 0.095 0.000 2.357 208 H HA 0.008 4.564 4.556 0.000 0.000 0.301 208 H C 1.980 177.402 175.328 0.158 0.000 1.082 208 H CA 1.005 57.144 56.048 0.151 0.000 1.342 208 H CB 0.050 29.944 29.762 0.220 0.000 1.389 208 H HN 0.168 nan 8.280 nan 0.000 0.511 209 L N 0.137 121.539 121.223 0.298 0.000 2.109 209 L HA -0.156 4.184 4.340 0.000 0.000 0.207 209 L C 2.755 179.711 176.870 0.143 0.000 1.086 209 L CA 0.405 55.369 54.840 0.207 0.000 0.760 209 L CB -0.344 41.752 42.059 0.061 0.000 0.910 209 L HN 0.197 nan 8.230 nan 0.000 0.437 210 L N 0.035 121.316 121.223 0.097 0.000 2.042 210 L HA -0.208 4.132 4.340 0.000 0.000 0.210 210 L C 2.691 179.599 176.870 0.062 0.000 1.076 210 L CA 1.764 56.643 54.840 0.065 0.000 0.749 210 L CB -0.530 41.557 42.059 0.047 0.000 0.893 210 L HN 0.112 nan 8.230 nan 0.000 0.432 211 R N -1.955 118.575 120.500 0.050 0.000 2.066 211 R HA -0.195 4.145 4.340 0.000 0.000 0.232 211 R C 1.921 178.230 176.300 0.014 0.000 1.131 211 R CA 1.440 57.536 56.100 -0.005 0.000 0.955 211 R CB -0.578 29.680 30.300 -0.071 0.000 0.851 211 R HN 0.453 nan 8.270 nan 0.000 0.432 212 W N 0.622 121.857 121.300 -0.109 0.000 3.204 212 W HA 0.019 4.679 4.660 0.000 0.000 0.249 212 W C 0.537 177.051 176.519 -0.008 0.000 1.322 212 W CA 1.502 58.808 57.345 -0.066 0.000 1.593 212 W CB 0.215 29.639 29.460 -0.060 0.000 1.122 212 W HN 0.452 nan 8.180 nan 0.000 0.710 213 G N 0.206 109.129 108.800 0.205 0.000 2.195 213 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 213 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 213 G C 0.076 175.043 174.900 0.112 0.000 0.990 213 G CA -0.124 45.069 45.100 0.154 0.000 0.639 213 G HN 0.085 nan 8.290 nan 0.000 0.514 214 L N 2.771 124.052 121.223 0.098 0.000 2.295 214 L HA 0.385 4.725 4.340 0.000 0.000 0.288 214 L C 0.160 177.027 176.870 -0.004 0.000 1.079 214 L CA -0.205 54.644 54.840 0.016 0.000 0.830 214 L CB 0.906 42.953 42.059 -0.019 0.000 1.200 214 L HN 0.062 nan 8.230 nan 0.000 0.438 215 T N 1.467 116.012 114.554 -0.016 0.000 3.176 215 T HA 0.124 4.474 4.350 0.000 0.000 0.301 215 T C 0.667 175.343 174.700 -0.041 0.000 1.115 215 T CA -0.235 61.857 62.100 -0.013 0.000 1.027 215 T CB -0.156 68.716 68.868 0.006 0.000 1.063 215 T HN 0.471 nan 8.240 nan 0.000 0.669 216 T N 6.163 120.689 114.554 -0.047 0.000 2.907 216 T HA 0.288 4.638 4.350 0.000 0.000 0.298 216 T C -1.950 172.725 174.700 -0.042 0.000 1.017 216 T CA -1.139 60.924 62.100 -0.063 0.000 1.118 216 T CB 0.554 69.382 68.868 -0.066 0.000 0.948 216 T HN 0.315 nan 8.240 nan 0.000 0.531 217 P HA 0.287 nan 4.420 nan 0.000 0.271 217 P C 0.094 177.378 177.300 -0.028 0.000 1.216 217 P CA -0.142 62.938 63.100 -0.033 0.000 0.771 217 P CB -0.001 31.675 31.700 -0.041 0.000 0.864 232 Y N 2.117 122.385 120.300 -0.054 0.000 2.327 232 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 232 Y C 0.068 175.939 175.900 -0.048 0.000 1.035 232 Y CA -1.117 56.955 58.100 -0.048 0.000 1.165 232 Y CB 1.154 39.575 38.460 -0.064 0.000 1.181 232 Y HN 0.523 nan 8.280 nan 0.000 0.494 233 E N 6.488 126.709 120.200 0.036 0.000 2.191 233 E HA 0.542 4.892 4.350 0.000 0.000 0.278 233 E C -1.269 175.078 176.600 -0.422 0.000 0.972 233 E CA -0.724 55.532 56.400 -0.241 0.000 0.804 233 E CB 1.689 31.276 29.700 -0.187 0.000 1.110 233 E HN 0.637 nan 8.360 nan 0.000 0.394 234 L N 2.811 123.705 121.223 -0.548 0.000 2.381 234 L HA 0.457 4.797 4.340 0.000 0.000 0.268 234 L C -0.583 175.931 176.870 -0.594 0.000 0.997 234 L CA -0.911 53.690 54.840 -0.399 0.000 0.818 234 L CB 1.784 43.715 42.059 -0.214 0.000 1.310 234 L HN 0.500 nan 8.230 nan 0.000 0.416 235 H N 2.833 121.825 119.070 -0.130 0.000 2.569 235 H HA 0.189 4.745 4.556 0.000 0.000 0.247 235 H C -2.078 172.957 175.328 -0.489 0.000 1.346 235 H CA -1.523 54.380 56.048 -0.243 0.000 1.502 235 H CB 1.318 31.002 29.762 -0.129 0.000 1.512 235 H HN 0.382 nan 8.280 nan 0.000 0.502 236 P HA -0.052 nan 4.420 nan 0.000 0.251 236 P C 0.441 177.275 177.300 -0.777 0.000 1.251 236 P CA 0.604 62.745 63.100 -1.598 0.000 0.763 236 P CB 0.475 31.323 31.700 -1.421 0.000 1.067 237 D N 0.638 120.801 120.400 -0.396 0.000 2.216 237 D HA -0.020 4.620 4.640 0.000 0.000 0.208 237 D C 2.278 178.534 176.300 -0.073 0.000 0.960 237 D CA 1.174 55.066 54.000 -0.180 0.000 0.861 237 D CB -0.220 40.510 40.800 -0.115 0.000 0.985 237 D HN 0.059 nan 8.370 nan 0.000 0.493 238 K N 0.064 120.451 120.400 -0.022 0.000 2.505 238 K HA 0.040 4.360 4.320 0.000 0.000 0.192 238 K C -0.053 176.742 176.600 0.326 0.000 1.025 238 K CA -0.022 56.343 56.287 0.130 0.000 1.086 238 K CB -0.908 31.682 32.500 0.150 0.000 0.840 238 K HN 0.131 nan 8.250 nan 0.000 0.514 239 W N 1.786 123.107 121.300 0.036 0.000 2.266 239 W HA 0.392 5.052 4.660 -0.000 0.000 0.317 239 W C 0.776 177.318 176.519 0.038 0.000 1.310 239 W CA -0.282 57.088 57.345 0.042 0.000 1.207 239 W CB 0.335 29.805 29.460 0.017 0.000 1.199 239 W HN 0.286 nan 8.180 nan 0.000 0.544 240 T N -0.658 114.039 114.554 0.240 0.000 2.907 240 T HA 0.750 5.100 4.350 0.000 0.000 0.290 240 T C -0.501 174.254 174.700 0.092 0.000 1.066 240 T CA -1.009 61.178 62.100 0.145 0.000 1.012 240 T CB 1.560 70.497 68.868 0.115 0.000 1.184 240 T HN 0.344 nan 8.240 nan 0.000 0.522 241 V N -0.741 119.221 119.914 0.080 0.000 2.547 241 V HA 0.776 4.896 4.120 0.000 0.000 0.299 241 V C -0.553 175.578 176.094 0.062 0.000 1.040 241 V CA -0.930 61.404 62.300 0.057 0.000 0.913 241 V CB 1.279 33.154 31.823 0.086 0.000 0.992 241 V HN 0.929 nan 8.190 nan 0.000 0.449 242 Q N 6.081 125.908 119.800 0.045 0.000 2.400 242 Q HA 0.564 4.904 4.340 0.000 0.000 0.255 242 Q C -2.493 173.641 176.000 0.224 0.000 1.008 242 Q CA -2.000 53.865 55.803 0.102 0.000 0.841 242 Q CB 1.682 30.457 28.738 0.061 0.000 1.220 242 Q HN 0.775 nan 8.270 nan 0.000 0.474 243 P HA 0.249 nan 4.420 nan 0.000 0.279 243 P C -0.477 176.974 177.300 0.251 0.000 1.276 243 P CA -0.466 62.791 63.100 0.262 0.000 0.801 243 P CB 1.134 32.938 31.700 0.173 0.000 1.127 244 I N 0.607 121.292 120.570 0.191 0.000 2.396 244 I HA 0.123 4.293 4.170 0.000 0.000 0.289 244 I C 0.258 176.397 176.117 0.037 0.000 1.056 244 I CA -0.441 60.889 61.300 0.050 0.000 1.365 244 I CB 0.689 38.681 38.000 -0.013 0.000 1.407 244 I HN 0.061 nan 8.210 nan 0.000 0.509 245 V N 5.940 125.867 119.914 0.022 0.000 2.540 245 V HA 0.541 4.661 4.120 0.000 0.000 0.302 245 V C -0.165 175.918 176.094 -0.018 0.000 1.035 245 V CA -0.925 61.379 62.300 0.007 0.000 0.873 245 V CB 1.424 33.261 31.823 0.023 0.000 0.992 245 V HN 0.469 nan 8.190 nan 0.000 0.428 246 L N 5.329 126.532 121.223 -0.033 0.000 2.399 246 L HA 0.560 4.900 4.340 0.000 0.000 0.266 246 L C -1.547 175.292 176.870 -0.053 0.000 1.114 246 L CA -1.492 53.319 54.840 -0.047 0.000 0.804 246 L CB 1.086 43.110 42.059 -0.059 0.000 1.146 246 L HN 0.535 nan 8.230 nan 0.000 0.451 247 P HA 0.170 nan 4.420 nan 0.000 0.277 247 P C -0.495 176.737 177.300 -0.113 0.000 1.271 247 P CA -0.474 62.581 63.100 -0.075 0.000 0.795 247 P CB 0.995 32.654 31.700 -0.067 0.000 1.101 248 E N 0.260 120.383 120.200 -0.127 0.000 2.076 248 E HA -0.074 4.276 4.350 0.000 0.000 0.190 248 E C 0.447 176.851 176.600 -0.326 0.000 0.979 248 E CA 1.153 57.442 56.400 -0.185 0.000 0.807 248 E CB -0.556 29.059 29.700 -0.141 0.000 0.761 248 E HN 0.439 nan 8.360 nan 0.000 0.454 249 K N 1.907 122.136 120.400 -0.286 0.000 3.006 249 K HA 0.096 4.416 4.320 0.000 0.000 0.265 249 K C -0.726 175.687 176.600 -0.311 0.000 1.279 249 K CA -0.130 55.931 56.287 -0.377 0.000 1.229 249 K CB -0.165 32.287 32.500 -0.081 0.000 1.555 249 K HN 0.052 nan 8.250 nan 0.000 0.300 250 D N -0.082 120.084 120.400 -0.389 0.000 2.304 250 D HA 0.071 4.711 4.640 0.000 0.000 0.250 250 D C 0.039 176.191 176.300 -0.246 0.000 1.107 250 D CA 0.315 54.170 54.000 -0.242 0.000 0.885 250 D CB 0.742 41.415 40.800 -0.211 0.000 1.192 250 D HN 0.182 nan 8.370 nan 0.000 0.436 251 S N 1.163 116.820 115.700 -0.072 0.000 3.521 251 S HA -0.191 4.279 4.470 0.000 0.000 0.328 251 S C 0.403 175.151 174.600 0.248 0.000 1.165 251 S CA 0.566 58.794 58.200 0.047 0.000 0.941 251 S CB -0.926 62.299 63.200 0.041 0.000 0.951 251 S HN 0.525 nan 8.310 nan 0.000 0.539 252 W N 1.293 122.587 121.300 -0.009 0.000 3.560 252 W HA 0.305 4.965 4.660 0.000 0.000 0.306 252 W C 1.768 178.282 176.519 -0.008 0.000 2.181 252 W CA 0.844 58.184 57.345 -0.008 0.000 1.692 252 W CB -1.665 27.790 29.460 -0.008 0.000 1.713 252 W HN 0.360 nan 8.180 nan 0.000 0.473 253 T N 0.025 114.735 114.554 0.260 0.000 2.855 253 T HA 0.105 4.455 4.350 0.000 0.000 0.314 253 T C 1.056 175.809 174.700 0.089 0.000 1.077 253 T CA -0.130 62.040 62.100 0.117 0.000 1.095 253 T CB 1.085 70.004 68.868 0.085 0.000 0.987 253 T HN -0.016 nan 8.240 nan 0.000 0.546 254 V N 2.603 122.548 119.914 0.053 0.000 2.287 254 V HA -0.217 3.903 4.120 0.000 0.000 0.248 254 V C 2.922 179.037 176.094 0.035 0.000 1.053 254 V CA 2.350 64.673 62.300 0.038 0.000 1.027 254 V CB -1.302 30.535 31.823 0.023 0.000 0.646 254 V HN 1.040 nan 8.190 nan 0.000 0.447 255 N N 0.120 118.839 118.700 0.033 0.000 2.061 255 N HA -0.258 4.482 4.740 0.000 0.000 0.193 255 N C 1.560 177.087 175.510 0.029 0.000 1.030 255 N CA 1.930 54.995 53.050 0.026 0.000 0.856 255 N CB -0.132 38.369 38.487 0.024 0.000 1.023 255 N HN 0.480 nan 8.380 nan 0.000 0.424 256 D N 0.819 121.246 120.400 0.045 0.000 2.133 256 D HA -0.154 4.487 4.640 0.000 0.000 0.195 256 D C 1.915 178.230 176.300 0.025 0.000 0.997 256 D CA 1.052 55.077 54.000 0.042 0.000 0.840 256 D CB -0.336 40.510 40.800 0.077 0.000 0.947 256 D HN 0.480 nan 8.370 nan 0.000 0.452 257 I N 0.467 121.056 120.570 0.033 0.000 2.830 257 I HA -0.149 4.021 4.170 0.000 0.000 0.263 257 I C 2.270 178.393 176.117 0.010 0.000 1.230 257 I CA 0.669 61.980 61.300 0.019 0.000 1.480 257 I CB -0.191 37.825 38.000 0.027 0.000 1.095 257 I HN -0.076 nan 8.210 nan 0.000 0.455 258 Q N 0.515 120.322 119.800 0.012 0.000 2.212 258 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 258 Q C 1.936 177.937 176.000 0.002 0.000 0.950 258 Q CA 0.624 56.431 55.803 0.007 0.000 0.863 258 Q CB 0.115 28.858 28.738 0.008 0.000 0.944 258 Q HN 0.313 nan 8.270 nan 0.000 0.465 259 K N 0.720 121.120 120.400 0.001 0.000 2.148 259 K HA -0.093 4.227 4.320 0.000 0.000 0.204 259 K C 1.966 178.560 176.600 -0.010 0.000 1.050 259 K CA 0.568 56.850 56.287 -0.007 0.000 0.942 259 K CB -0.184 32.311 32.500 -0.009 0.000 0.724 259 K HN 0.127 nan 8.250 nan 0.000 0.446 260 L N 0.631 121.849 121.223 -0.009 0.000 2.023 260 L HA -0.098 4.242 4.340 0.000 0.000 0.205 260 L C 1.929 178.794 176.870 -0.008 0.000 1.073 260 L CA 1.273 56.104 54.840 -0.014 0.000 0.745 260 L CB -0.341 41.706 42.059 -0.020 0.000 0.900 260 L HN -0.181 nan 8.230 nan 0.000 0.435 261 V N 0.051 119.962 119.914 -0.005 0.000 3.078 261 V HA -0.072 4.048 4.120 0.000 0.000 0.265 261 V C 2.345 178.444 176.094 0.009 0.000 1.122 261 V CA 1.209 63.507 62.300 -0.003 0.000 1.141 261 V CB -1.394 30.426 31.823 -0.004 0.000 0.735 261 V HN 0.607 nan 8.190 nan 0.000 0.498 262 G N 0.080 108.887 108.800 0.011 0.000 2.404 262 G HA2 -0.205 3.755 3.960 0.000 0.000 0.213 262 G HA3 -0.205 3.755 3.960 0.000 0.000 0.213 262 G C 1.574 176.505 174.900 0.052 0.000 1.189 262 G CA 0.717 45.830 45.100 0.021 0.000 0.796 262 G HN 0.469 nan 8.290 nan 0.000 0.532 263 K N 0.002 120.426 120.400 0.041 0.000 2.097 263 K HA 0.066 4.386 4.320 0.000 0.000 0.206 263 K C 2.369 179.054 176.600 0.142 0.000 1.049 263 K CA 0.836 57.178 56.287 0.091 0.000 0.933 263 K CB -0.244 32.272 32.500 0.026 0.000 0.717 263 K HN 0.321 nan 8.250 nan 0.000 0.442 264 L N 0.535 121.786 121.223 0.047 0.000 2.395 264 L HA -0.036 4.304 4.340 0.000 0.000 0.218 264 L C 1.931 178.789 176.870 -0.020 0.000 1.130 264 L CA 0.510 55.346 54.840 -0.007 0.000 0.826 264 L CB -0.347 41.688 42.059 -0.040 0.000 0.941 264 L HN 0.259 nan 8.230 nan 0.000 0.451 265 N N -0.237 118.477 118.700 0.023 0.000 2.416 265 N HA -0.197 4.543 4.740 0.000 0.000 0.177 265 N C 1.641 177.156 175.510 0.008 0.000 1.036 265 N CA 0.534 53.587 53.050 0.005 0.000 0.901 265 N CB -0.035 38.467 38.487 0.024 0.000 0.976 265 N HN 0.405 nan 8.380 nan 0.000 0.444 266 W N 0.930 122.169 121.300 -0.102 0.000 2.480 266 W HA 0.315 4.975 4.660 -0.000 0.000 0.299 266 W C 2.080 178.495 176.519 -0.174 0.000 1.187 266 W CA 1.401 58.670 57.345 -0.127 0.000 1.347 266 W CB -0.771 28.642 29.460 -0.080 0.000 1.121 266 W HN 0.055 nan 8.180 nan 0.000 0.533 267 A N 0.748 123.223 122.820 -0.574 0.000 1.948 267 A HA -0.259 4.061 4.320 0.000 0.000 0.220 267 A C 1.979 179.286 177.584 -0.462 0.000 1.177 267 A CA 2.595 54.195 52.037 -0.729 0.000 0.636 267 A CB -1.350 17.451 19.000 -0.332 0.000 0.815 267 A HN 0.371 nan 8.150 nan 0.000 0.449 268 S N 0.129 115.633 115.700 -0.326 0.000 2.440 268 S HA -0.261 4.209 4.470 0.000 0.000 0.240 268 S C 1.832 176.232 174.600 -0.335 0.000 1.014 268 S CA 1.495 59.551 58.200 -0.240 0.000 0.980 268 S CB -0.419 62.676 63.200 -0.175 0.000 0.775 268 S HN 0.754 nan 8.310 nan 0.000 0.499 269 Q N 0.374 119.824 119.800 -0.584 0.000 2.119 269 Q HA 0.038 4.378 4.340 0.000 0.000 0.201 269 Q C 2.025 177.600 176.000 -0.709 0.000 0.972 269 Q CA 0.992 56.304 55.803 -0.818 0.000 0.847 269 Q CB -0.242 27.562 28.738 -1.557 0.000 0.903 269 Q HN 0.572 nan 8.270 nan 0.000 0.433 270 I N -0.372 119.811 120.570 -0.646 0.000 2.558 270 I HA -0.153 4.017 4.170 0.000 0.000 0.229 270 I C 0.102 176.095 176.117 -0.207 0.000 1.060 270 I CA 0.412 61.489 61.300 -0.372 0.000 1.396 270 I CB -0.000 37.737 38.000 -0.439 0.000 1.207 270 I HN 0.046 nan 8.210 nan 0.000 0.423 271 Y N 1.916 122.077 120.300 -0.233 0.000 2.504 271 Y HA 0.324 4.874 4.550 0.000 0.000 0.339 271 Y C -2.049 173.750 175.900 -0.167 0.000 0.974 271 Y CA -4.136 53.876 58.100 -0.147 0.000 1.232 271 Y CB -0.981 37.420 38.460 -0.099 0.000 1.108 271 Y HN 0.136 nan 8.280 nan 0.000 0.509 272 P HA 0.074 nan 4.420 nan 0.000 0.269 272 P C 0.775 178.043 177.300 -0.054 0.000 1.601 272 P CA 0.443 63.508 63.100 -0.059 0.000 0.831 272 P CB -0.124 31.532 31.700 -0.073 0.000 1.688 273 G N -0.444 108.328 108.800 -0.047 0.000 3.690 273 G HA2 0.248 4.208 3.960 0.000 0.000 0.283 273 G HA3 0.248 4.208 3.960 0.000 0.000 0.283 273 G C 0.046 174.887 174.900 -0.099 0.000 1.057 273 G CA -0.035 45.024 45.100 -0.067 0.000 0.821 273 G HN 0.277 nan 8.290 nan 0.000 0.526 274 I N -0.225 120.279 120.570 -0.110 0.000 2.793 274 I HA 0.627 4.797 4.170 0.000 0.000 0.313 274 I C -0.659 175.404 176.117 -0.091 0.000 0.998 274 I CA -0.889 60.336 61.300 -0.125 0.000 1.140 274 I CB 2.022 39.928 38.000 -0.156 0.000 1.327 274 I HN -0.275 nan 8.210 nan 0.000 0.491 275 K N 3.323 123.675 120.400 -0.080 0.000 2.469 275 K HA 0.372 4.692 4.320 0.000 0.000 0.254 275 K C 0.001 176.569 176.600 -0.053 0.000 0.939 275 K CA -0.412 55.839 56.287 -0.061 0.000 0.812 275 K CB 2.167 34.636 32.500 -0.052 0.000 1.301 275 K HN 0.414 nan 8.250 nan 0.000 0.433 276 V N 0.690 120.578 119.914 -0.044 0.000 2.795 276 V HA 0.083 4.203 4.120 0.000 0.000 0.243 276 V C 2.279 178.357 176.094 -0.027 0.000 1.069 276 V CA 0.993 63.272 62.300 -0.034 0.000 1.089 276 V CB -0.467 31.338 31.823 -0.029 0.000 0.756 276 V HN 0.877 nan 8.190 nan 0.000 0.471 277 R N 0.661 121.145 120.500 -0.026 0.000 2.271 277 R HA -0.316 4.024 4.340 0.000 0.000 0.235 277 R C 2.131 178.421 176.300 -0.017 0.000 1.112 277 R CA 2.913 59.001 56.100 -0.021 0.000 0.886 277 R CB -0.640 29.647 30.300 -0.021 0.000 0.934 277 R HN 0.491 nan 8.270 nan 0.000 0.420 278 Q N 0.110 119.899 119.800 -0.019 0.000 2.518 278 Q HA -0.004 4.337 4.340 0.000 0.000 0.217 278 Q C 1.373 177.365 176.000 -0.012 0.000 0.974 278 Q CA 0.782 56.576 55.803 -0.015 0.000 0.971 278 Q CB 0.135 28.863 28.738 -0.016 0.000 0.988 278 Q HN 0.567 nan 8.270 nan 0.000 0.536 279 L N -2.180 119.035 121.223 -0.013 0.000 2.663 279 L HA 0.086 4.426 4.340 0.000 0.000 0.218 279 L C 1.811 178.678 176.870 -0.004 0.000 1.043 279 L CA 0.220 55.055 54.840 -0.009 0.000 0.876 279 L CB -0.092 41.959 42.059 -0.014 0.000 1.263 279 L HN -0.049 nan 8.230 nan 0.000 0.486 280 S N 0.886 116.582 115.700 -0.007 0.000 2.419 280 S HA -0.173 4.297 4.470 0.000 0.000 0.233 280 S C 2.298 176.897 174.600 -0.002 0.000 1.016 280 S CA 1.688 59.886 58.200 -0.004 0.000 0.974 280 S CB -0.324 62.872 63.200 -0.006 0.000 0.786 280 S HN 0.458 nan 8.310 nan 0.000 0.492 281 K N 1.697 122.095 120.400 -0.003 0.000 2.057 281 K HA 0.132 4.452 4.320 0.000 0.000 0.207 281 K C 1.880 178.481 176.600 0.002 0.000 1.049 281 K CA 1.265 57.551 56.287 -0.002 0.000 0.931 281 K CB -1.272 31.226 32.500 -0.003 0.000 0.714 281 K HN 0.399 nan 8.250 nan 0.000 0.440 282 L N 0.023 121.248 121.223 0.004 0.000 2.201 282 L HA 0.000 4.340 4.340 0.000 0.000 0.212 282 L C 2.361 179.237 176.870 0.010 0.000 1.105 282 L CA 0.857 55.703 54.840 0.010 0.000 0.775 282 L CB -0.164 41.904 42.059 0.015 0.000 0.913 282 L HN 0.328 nan 8.230 nan 0.000 0.440 283 L N -0.783 120.444 121.223 0.007 0.000 2.554 283 L HA -0.001 4.339 4.340 0.000 0.000 0.226 283 L C 0.976 177.849 176.870 0.005 0.000 1.137 283 L CA -0.048 54.797 54.840 0.007 0.000 0.863 283 L CB -0.186 41.877 42.059 0.006 0.000 0.985 283 L HN 0.111 nan 8.230 nan 0.000 0.451 284 R N 0.575 121.077 120.500 0.004 0.000 2.449 284 R HA 0.363 4.703 4.340 0.000 0.000 0.296 284 R C 0.432 176.733 176.300 0.002 0.000 1.047 284 R CA 0.828 56.929 56.100 0.002 0.000 1.018 284 R CB 0.447 30.747 30.300 0.001 0.000 0.962 284 R HN 0.251 nan 8.270 nan 0.000 0.428 285 G N 0.607 109.408 108.800 0.002 0.000 2.302 285 G HA2 -0.093 3.867 3.960 0.000 0.000 0.276 285 G HA3 -0.093 3.867 3.960 0.000 0.000 0.276 285 G C -0.713 174.188 174.900 0.002 0.000 1.316 285 G CA -0.620 44.481 45.100 0.001 0.000 0.988 285 G HN 0.406 nan 8.290 nan 0.000 0.479 286 T N 1.451 116.006 114.554 0.001 0.000 3.823 286 T HA 0.315 4.665 4.350 0.000 0.000 0.261 286 T C 0.184 174.884 174.700 0.001 0.000 0.983 286 T CA -0.413 61.688 62.100 0.001 0.000 1.151 286 T CB 0.088 68.956 68.868 0.001 0.000 1.062 286 T HN 0.615 nan 8.240 nan 0.000 0.542 287 K N 1.357 121.758 120.400 0.002 0.000 2.219 287 K HA 0.702 5.022 4.320 0.000 0.000 0.258 287 K C 0.494 177.096 176.600 0.002 0.000 1.008 287 K CA -0.594 55.694 56.287 0.002 0.000 0.928 287 K CB 0.723 33.224 32.500 0.003 0.000 0.983 287 K HN 0.319 nan 8.250 nan 0.000 0.484 288 A N 1.903 124.724 122.820 0.000 0.000 2.407 288 A HA 0.132 4.452 4.320 0.000 0.000 0.248 288 A C 1.288 178.874 177.584 0.004 0.000 1.082 288 A CA -0.377 51.660 52.037 0.001 0.000 0.785 288 A CB -0.024 18.975 19.000 -0.003 0.000 1.020 288 A HN 0.784 nan 8.150 nan 0.000 0.489 289 L N 1.496 122.723 121.223 0.006 0.000 2.046 289 L HA -0.152 4.188 4.340 0.000 0.000 0.208 289 L C 2.354 179.232 176.870 0.013 0.000 1.077 289 L CA 1.856 56.703 54.840 0.011 0.000 0.747 289 L CB -0.811 41.254 42.059 0.011 0.000 0.896 289 L HN 0.843 nan 8.230 nan 0.000 0.432 290 T N -1.632 112.925 114.554 0.006 0.000 3.139 290 T HA -0.125 4.225 4.350 0.000 0.000 0.267 290 T C 0.649 175.345 174.700 -0.006 0.000 1.164 290 T CA 0.445 62.546 62.100 0.002 0.000 1.075 290 T CB -0.488 68.378 68.868 -0.005 0.000 0.904 290 T HN 0.293 nan 8.240 nan 0.000 0.540 291 E N 1.603 121.801 120.200 -0.003 0.000 2.130 291 E HA 0.261 4.611 4.350 0.000 0.000 0.284 291 E C -0.648 175.946 176.600 -0.011 0.000 1.018 291 E CA -0.428 55.964 56.400 -0.013 0.000 0.817 291 E CB 0.821 30.516 29.700 -0.009 0.000 1.078 291 E HN 0.030 nan 8.360 nan 0.000 0.396 292 V N 7.026 126.910 119.914 -0.049 0.000 2.324 292 V HA 0.010 4.130 4.120 0.000 0.000 0.244 292 V C 0.871 176.943 176.094 -0.037 0.000 1.144 292 V CA 0.324 62.580 62.300 -0.074 0.000 1.158 292 V CB -0.981 30.694 31.823 -0.247 0.000 1.254 292 V HN 0.705 nan 8.190 nan 0.000 0.492 293 I N 6.585 127.171 120.570 0.027 0.000 3.112 293 I HA 0.163 4.333 4.170 0.000 0.000 0.284 293 I C -1.328 174.827 176.117 0.063 0.000 1.227 293 I CA -1.361 59.961 61.300 0.037 0.000 1.369 293 I CB 1.185 39.212 38.000 0.044 0.000 1.376 293 I HN 0.405 nan 8.210 nan 0.000 0.608 294 P HA 0.093 nan 4.420 nan 0.000 0.276 294 P C -0.269 177.077 177.300 0.076 0.000 1.253 294 P CA -0.225 62.909 63.100 0.058 0.000 0.766 294 P CB 0.633 32.352 31.700 0.031 0.000 0.845 295 L N 4.196 125.484 121.223 0.108 0.000 2.416 295 L HA 0.195 4.535 4.340 0.000 0.000 0.243 295 L C 1.337 178.238 176.870 0.051 0.000 1.373 295 L CA -0.359 54.535 54.840 0.090 0.000 1.227 295 L CB -1.994 40.137 42.059 0.120 0.000 1.428 295 L HN 0.570 nan 8.230 nan 0.000 0.425 296 T N -2.458 112.118 114.554 0.036 0.000 2.946 296 T HA 0.364 4.714 4.350 0.000 0.000 0.311 296 T C 1.240 175.948 174.700 0.013 0.000 1.063 296 T CA 0.318 62.431 62.100 0.022 0.000 1.139 296 T CB 0.334 69.211 68.868 0.015 0.000 0.994 296 T HN 1.184 nan 8.240 nan 0.000 0.547 297 E N 1.088 121.294 120.200 0.010 0.000 2.510 297 E HA -0.089 4.261 4.350 0.000 0.000 0.202 297 E C 1.662 178.260 176.600 -0.003 0.000 1.072 297 E CA 1.237 57.639 56.400 0.003 0.000 0.883 297 E CB -0.884 28.818 29.700 0.003 0.000 0.818 297 E HN 1.011 nan 8.360 nan 0.000 0.548 298 E N -1.101 119.097 120.200 -0.002 0.000 2.166 298 E HA 0.282 4.632 4.350 0.000 0.000 0.192 298 E C 2.369 178.963 176.600 -0.010 0.000 0.967 298 E CA 0.508 56.904 56.400 -0.007 0.000 0.840 298 E CB -0.072 29.625 29.700 -0.005 0.000 0.795 298 E HN 0.346 nan 8.360 nan 0.000 0.470 299 A N 2.352 125.168 122.820 -0.007 0.000 1.854 299 A HA -0.153 4.167 4.320 0.000 0.000 0.214 299 A C 2.098 179.671 177.584 -0.018 0.000 1.192 299 A CA 1.263 53.294 52.037 -0.010 0.000 0.611 299 A CB -0.379 18.620 19.000 -0.001 0.000 0.832 299 A HN 0.104 nan 8.150 nan 0.000 0.442 300 E N -0.098 120.093 120.200 -0.014 0.000 2.233 300 E HA -0.229 4.121 4.350 0.000 0.000 0.199 300 E C 1.820 178.404 176.600 -0.026 0.000 1.004 300 E CA 1.170 57.557 56.400 -0.022 0.000 0.819 300 E CB -0.647 29.044 29.700 -0.014 0.000 0.738 300 E HN 0.586 nan 8.360 nan 0.000 0.478 301 L N 1.037 122.247 121.223 -0.022 0.000 2.027 301 L HA -0.169 4.171 4.340 0.000 0.000 0.206 301 L C 2.284 179.134 176.870 -0.033 0.000 1.074 301 L CA 1.716 56.542 54.840 -0.025 0.000 0.745 301 L CB -0.157 41.890 42.059 -0.021 0.000 0.898 301 L HN -0.104 nan 8.230 nan 0.000 0.433 302 E N -0.271 119.909 120.200 -0.034 0.000 2.031 302 E HA -0.212 4.138 4.350 0.000 0.000 0.193 302 E C 2.149 178.718 176.600 -0.051 0.000 0.994 302 E CA 1.775 58.150 56.400 -0.042 0.000 0.800 302 E CB -0.481 29.196 29.700 -0.037 0.000 0.752 302 E HN 0.450 nan 8.360 nan 0.000 0.447 303 L N -0.127 121.067 121.223 -0.048 0.000 1.990 303 L HA -0.281 4.059 4.340 0.000 0.000 0.213 303 L C 2.375 179.208 176.870 -0.061 0.000 1.072 303 L CA 1.660 56.466 54.840 -0.057 0.000 0.755 303 L CB -0.537 41.489 42.059 -0.056 0.000 0.889 303 L HN 0.184 nan 8.230 nan 0.000 0.432 304 A N -0.538 122.250 122.820 -0.053 0.000 2.015 304 A HA -0.145 4.175 4.320 0.000 0.000 0.219 304 A C 2.363 179.913 177.584 -0.057 0.000 1.163 304 A CA 1.671 53.677 52.037 -0.052 0.000 0.646 304 A CB -0.726 18.249 19.000 -0.041 0.000 0.806 304 A HN 0.459 nan 8.150 nan 0.000 0.448 305 E N -0.357 119.808 120.200 -0.058 0.000 2.028 305 E HA -0.244 4.106 4.350 0.000 0.000 0.191 305 E C 1.973 178.518 176.600 -0.092 0.000 0.988 305 E CA 2.214 58.575 56.400 -0.066 0.000 0.799 305 E CB -1.935 27.728 29.700 -0.061 0.000 0.755 305 E HN 0.907 nan 8.360 nan 0.000 0.447 306 N N 1.412 120.054 118.700 -0.097 0.000 2.018 306 N HA -0.284 4.456 4.740 0.000 0.000 0.196 306 N C 2.257 177.685 175.510 -0.137 0.000 1.043 306 N CA 1.979 54.953 53.050 -0.126 0.000 0.856 306 N CB -0.663 37.762 38.487 -0.103 0.000 1.042 306 N HN 0.453 nan 8.380 nan 0.000 0.423 307 R N 0.208 120.647 120.500 -0.101 0.000 2.113 307 R HA -0.183 4.157 4.340 0.000 0.000 0.244 307 R C 2.736 178.981 176.300 -0.091 0.000 1.142 307 R CA 2.222 58.270 56.100 -0.087 0.000 0.953 307 R CB -1.113 29.148 30.300 -0.065 0.000 0.860 307 R HN 0.811 nan 8.270 nan 0.000 0.438 308 E N 1.483 121.632 120.200 -0.085 0.000 2.005 308 E HA -0.195 4.155 4.350 0.000 0.000 0.198 308 E C 1.880 178.418 176.600 -0.104 0.000 1.010 308 E CA 1.585 57.941 56.400 -0.073 0.000 0.825 308 E CB -0.892 28.773 29.700 -0.058 0.000 0.769 308 E HN 0.289 nan 8.360 nan 0.000 0.456 309 I N 0.422 120.896 120.570 -0.160 0.000 2.623 309 I HA -0.181 3.989 4.170 0.000 0.000 0.261 309 I C 2.316 178.167 176.117 -0.444 0.000 1.204 309 I CA 0.886 62.036 61.300 -0.250 0.000 1.444 309 I CB -0.005 37.815 38.000 -0.301 0.000 1.094 309 I HN 0.360 nan 8.210 nan 0.000 0.451 310 L N -0.446 120.566 121.223 -0.351 0.000 2.095 310 L HA -0.073 4.267 4.340 0.000 0.000 0.204 310 L C 1.156 178.029 176.870 0.005 0.000 1.080 310 L CA 0.689 55.369 54.840 -0.266 0.000 0.759 310 L CB -0.380 41.589 42.059 -0.151 0.000 0.914 310 L HN -0.003 nan 8.230 nan 0.000 0.439 311 K N 1.643 122.039 120.400 -0.006 0.000 2.278 311 K HA 0.148 4.468 4.320 0.000 0.000 0.237 311 K C -0.422 176.221 176.600 0.072 0.000 1.229 311 K CA 0.206 56.522 56.287 0.048 0.000 1.155 311 K CB -0.002 32.511 32.500 0.021 0.000 1.590 311 K HN 0.115 nan 8.250 nan 0.000 0.290 312 E N 2.089 122.378 120.200 0.149 0.000 2.478 312 E HA 0.139 4.489 4.350 0.000 0.000 0.293 312 E C -2.837 173.913 176.600 0.250 0.000 1.011 312 E CA -1.619 54.888 56.400 0.177 0.000 0.834 312 E CB 1.770 31.564 29.700 0.158 0.000 1.226 312 E HN 0.131 nan 8.360 nan 0.000 0.419 313 P HA 0.122 nan 4.420 nan 0.000 0.276 313 P C 0.072 177.430 177.300 0.097 0.000 1.230 313 P CA -0.371 62.795 63.100 0.111 0.000 0.776 313 P CB 0.861 32.599 31.700 0.064 0.000 0.888 314 V N 3.613 123.527 119.914 0.000 0.000 3.139 314 V HA -0.008 4.112 4.120 0.000 0.000 0.307 314 V C 1.287 177.395 176.094 0.023 0.000 1.095 314 V CA 0.151 62.414 62.300 -0.062 0.000 1.160 314 V CB -0.445 31.260 31.823 -0.196 0.000 1.003 314 V HN 0.610 nan 8.190 nan 0.000 0.489 315 H N 1.079 120.143 119.070 -0.010 0.000 2.508 315 H HA 0.382 4.938 4.556 0.000 0.000 0.344 315 H C 1.313 176.661 175.328 0.034 0.000 1.192 315 H CA 0.615 56.676 56.048 0.022 0.000 1.290 315 H CB 1.517 31.293 29.762 0.023 0.000 1.571 315 H HN 0.899 nan 8.280 nan 0.000 0.555 316 G N 1.027 109.917 108.800 0.150 0.000 2.270 316 G HA2 -0.331 3.629 3.960 0.000 0.000 0.268 316 G HA3 -0.331 3.629 3.960 0.000 0.000 0.268 316 G C 0.467 175.507 174.900 0.233 0.000 0.982 316 G CA 0.712 45.912 45.100 0.167 0.000 0.628 316 G HN 0.636 nan 8.290 nan 0.000 0.544 317 V N -0.539 119.468 119.914 0.155 0.000 2.415 317 V HA 0.679 4.799 4.120 0.000 0.000 0.267 317 V C -0.184 176.052 176.094 0.235 0.000 1.042 317 V CA -0.331 62.052 62.300 0.139 0.000 1.000 317 V CB -0.324 31.541 31.823 0.069 0.000 1.015 317 V HN 1.343 nan 8.190 nan 0.000 0.478 318 Y N 3.396 123.707 120.300 0.019 0.000 2.519 318 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 318 Y C -1.111 174.812 175.900 0.039 0.000 1.089 318 Y CA -2.433 55.693 58.100 0.045 0.000 1.025 318 Y CB 0.753 39.229 38.460 0.026 0.000 1.318 318 Y HN 0.632 nan 8.280 nan 0.000 0.452 319 Y N 3.418 123.654 120.300 -0.107 0.000 2.511 319 Y HA 0.345 4.895 4.550 0.000 0.000 0.332 319 Y C -0.434 175.300 175.900 -0.277 0.000 1.177 319 Y CA 0.093 58.047 58.100 -0.244 0.000 1.422 319 Y CB 0.630 39.026 38.460 -0.107 0.000 1.271 319 Y HN 0.807 nan 8.280 nan 0.000 0.550 320 D N 8.160 127.954 120.400 -1.011 0.000 2.462 320 D HA 0.308 4.948 4.640 0.000 0.000 0.245 320 D C -2.288 173.398 176.300 -1.024 0.000 1.122 320 D CA -2.444 51.072 54.000 -0.808 0.000 0.864 320 D CB 1.952 42.403 40.800 -0.581 0.000 1.098 320 D HN 0.290 nan 8.370 nan 0.000 0.541 321 P HA -0.147 nan 4.420 nan 0.000 0.221 321 P C 1.037 178.156 177.300 -0.302 0.000 1.141 321 P CA 1.126 63.898 63.100 -0.545 0.000 0.794 321 P CB 0.300 31.875 31.700 -0.208 0.000 0.764 322 S N -2.902 112.626 115.700 -0.288 0.000 2.478 322 S HA 0.099 4.569 4.470 0.000 0.000 0.222 322 S C 0.790 175.287 174.600 -0.172 0.000 1.008 322 S CA 0.207 58.299 58.200 -0.179 0.000 0.928 322 S CB -0.248 62.871 63.200 -0.136 0.000 0.781 322 S HN 0.083 nan 8.310 nan 0.000 0.518 323 K N 1.854 122.116 120.400 -0.230 0.000 2.118 323 K HA 0.387 4.707 4.320 0.000 0.000 0.254 323 K C -0.909 175.581 176.600 -0.183 0.000 0.961 323 K CA -0.754 55.419 56.287 -0.190 0.000 0.876 323 K CB 0.664 33.043 32.500 -0.202 0.000 1.077 323 K HN 0.153 nan 8.250 nan 0.000 0.440 324 D N 1.605 121.908 120.400 -0.161 0.000 2.362 324 D HA 0.070 4.710 4.640 0.000 0.000 0.242 324 D C -0.073 176.081 176.300 -0.244 0.000 1.132 324 D CA 0.126 54.021 54.000 -0.175 0.000 0.907 324 D CB 0.773 41.471 40.800 -0.169 0.000 1.195 324 D HN 0.192 nan 8.370 nan 0.000 0.429 325 L N 1.856 122.904 121.223 -0.292 0.000 2.292 325 L HA 0.349 4.689 4.340 0.000 0.000 0.284 325 L C -0.131 176.427 176.870 -0.521 0.000 1.065 325 L CA -0.614 53.967 54.840 -0.431 0.000 0.806 325 L CB 0.764 42.548 42.059 -0.458 0.000 1.175 325 L HN 0.145 nan 8.230 nan 0.000 0.431 326 I N 2.809 122.954 120.570 -0.709 0.000 2.474 326 I HA 0.594 4.764 4.170 0.000 0.000 0.294 326 I C -0.011 175.587 176.117 -0.864 0.000 1.005 326 I CA -0.050 60.771 61.300 -0.798 0.000 1.113 326 I CB 2.008 39.466 38.000 -0.904 0.000 1.289 326 I HN 0.574 nan 8.210 nan 0.000 0.436 327 A N 5.222 127.629 122.820 -0.689 0.000 2.350 327 A HA 0.851 5.171 4.320 0.000 0.000 0.324 327 A C -0.745 176.707 177.584 -0.220 0.000 1.118 327 A CA -0.505 51.241 52.037 -0.484 0.000 0.783 327 A CB 1.010 19.617 19.000 -0.656 0.000 1.236 327 A HN 0.696 nan 8.150 nan 0.000 0.457 328 E N 1.339 121.516 120.200 -0.038 0.000 2.256 328 E HA 0.540 4.890 4.350 0.000 0.000 0.268 328 E C -1.406 175.258 176.600 0.106 0.000 0.877 328 E CA -0.325 56.109 56.400 0.057 0.000 0.757 328 E CB 2.198 31.966 29.700 0.114 0.000 1.183 328 E HN 0.612 nan 8.360 nan 0.000 0.418 329 I N 1.882 122.543 120.570 0.152 0.000 2.693 329 I HA 0.318 4.488 4.170 0.000 0.000 0.303 329 I C -0.573 175.686 176.117 0.236 0.000 1.025 329 I CA -0.810 60.636 61.300 0.244 0.000 1.086 329 I CB 1.821 39.987 38.000 0.277 0.000 1.268 329 I HN 0.306 nan 8.210 nan 0.000 0.440 330 Q N 3.373 123.334 119.800 0.267 0.000 2.347 330 Q HA 0.382 4.722 4.340 0.000 0.000 0.271 330 Q C -0.953 175.083 176.000 0.061 0.000 1.064 330 Q CA -0.817 55.083 55.803 0.161 0.000 0.800 330 Q CB 2.476 31.282 28.738 0.113 0.000 1.304 330 Q HN 0.326 nan 8.270 nan 0.000 0.438 331 K N 1.844 122.144 120.400 -0.167 0.000 2.322 331 K HA 0.159 4.479 4.320 0.000 0.000 0.283 331 K C -0.548 175.795 176.600 -0.429 0.000 1.042 331 K CA 0.119 55.980 56.287 -0.711 0.000 0.958 331 K CB 0.595 32.721 32.500 -0.623 0.000 0.984 331 K HN 0.512 nan 8.250 nan 0.000 0.473 332 Q N 2.961 122.467 119.800 -0.491 0.000 2.563 332 Q HA 0.210 4.550 4.340 0.000 0.000 0.367 332 Q C 0.036 175.910 176.000 -0.210 0.000 0.845 332 Q CA -0.083 55.578 55.803 -0.238 0.000 1.077 332 Q CB 1.449 30.122 28.738 -0.107 0.000 1.409 332 Q HN 1.057 nan 8.270 nan 0.000 0.396 333 G N 1.202 109.864 108.800 -0.231 0.000 2.451 333 G HA2 -0.213 3.747 3.960 0.000 0.000 0.208 333 G HA3 -0.213 3.747 3.960 0.000 0.000 0.208 333 G C -0.644 174.180 174.900 -0.128 0.000 1.248 333 G CA -0.916 44.098 45.100 -0.144 0.000 0.989 333 G HN 0.215 nan 8.290 nan 0.000 0.559 334 Q N 1.594 121.353 119.800 -0.067 0.000 2.736 334 Q HA 0.401 4.741 4.340 0.000 0.000 0.234 334 Q C 1.339 177.336 176.000 -0.005 0.000 1.354 334 Q CA 1.217 57.002 55.803 -0.031 0.000 0.891 334 Q CB -0.311 28.418 28.738 -0.016 0.000 1.665 334 Q HN 2.423 nan 8.270 nan 0.000 0.563 335 G N 1.859 110.671 108.800 0.020 0.000 2.176 335 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 335 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 335 G C -0.047 174.928 174.900 0.125 0.000 1.024 335 G CA 0.201 45.378 45.100 0.129 0.000 0.755 335 G HN 0.501 nan 8.290 nan 0.000 0.507 336 Q N -1.091 118.696 119.800 -0.022 0.000 2.333 336 Q HA 0.648 4.988 4.340 0.000 0.000 0.267 336 Q C -0.965 174.939 176.000 -0.160 0.000 1.012 336 Q CA -0.945 54.856 55.803 -0.003 0.000 0.824 336 Q CB 1.297 30.012 28.738 -0.040 0.000 1.290 336 Q HN 0.313 nan 8.270 nan 0.000 0.449 337 W N 0.856 122.231 121.300 0.125 0.000 3.107 337 W HA 0.503 5.163 4.660 0.000 0.000 0.331 337 W C -0.583 176.042 176.519 0.177 0.000 1.204 337 W CA -0.387 57.063 57.345 0.175 0.000 1.184 337 W CB 1.900 31.521 29.460 0.267 0.000 1.421 337 W HN 0.563 nan 8.180 nan 0.000 0.544 338 T N -0.898 113.867 114.554 0.352 0.000 2.887 338 T HA 0.858 5.208 4.350 0.000 0.000 0.292 338 T C -1.251 173.565 174.700 0.193 0.000 1.087 338 T CA -0.803 61.396 62.100 0.166 0.000 1.009 338 T CB 2.280 71.198 68.868 0.083 0.000 1.203 338 T HN 0.594 nan 8.240 nan 0.000 0.518 339 Y N -1.427 118.852 120.300 -0.035 0.000 2.705 339 Y HA 0.822 5.372 4.550 0.000 0.000 0.332 339 Y C -1.901 173.850 175.900 -0.247 0.000 1.221 339 Y CA -1.445 56.602 58.100 -0.088 0.000 1.059 339 Y CB 1.244 39.708 38.460 0.008 0.000 1.298 339 Y HN 0.663 nan 8.280 nan 0.000 0.459 340 Q N 1.305 121.111 119.800 0.010 0.000 2.284 340 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 340 Q C -1.746 174.287 176.000 0.055 0.000 1.026 340 Q CA -0.429 55.324 55.803 -0.084 0.000 0.831 340 Q CB 3.115 31.757 28.738 -0.160 0.000 1.322 340 Q HN 0.719 nan 8.270 nan 0.000 0.419 341 I N 3.699 124.296 120.570 0.046 0.000 2.389 341 I HA 0.603 4.773 4.170 0.000 0.000 0.288 341 I C -0.970 175.060 176.117 -0.145 0.000 0.999 341 I CA -0.956 60.258 61.300 -0.143 0.000 1.129 341 I CB 0.657 38.624 38.000 -0.056 0.000 1.288 341 I HN 0.652 nan 8.210 nan 0.000 0.444 342 Y N 3.221 123.374 120.300 -0.244 0.000 2.728 342 Y HA 0.544 5.094 4.550 0.000 0.000 0.330 342 Y C -0.184 175.557 175.900 -0.265 0.000 1.234 342 Y CA -0.887 57.075 58.100 -0.231 0.000 1.070 342 Y CB 1.092 39.456 38.460 -0.161 0.000 1.300 342 Y HN 0.423 nan 8.280 nan 0.000 0.467 343 Q N -0.459 119.340 119.800 -0.001 0.000 2.384 343 Q HA 0.267 4.607 4.340 0.000 0.000 0.264 343 Q C -0.965 175.044 176.000 0.016 0.000 0.825 343 Q CA 0.180 55.915 55.803 -0.114 0.000 0.984 343 Q CB 1.497 30.113 28.738 -0.205 0.000 1.183 343 Q HN 0.767 nan 8.270 nan 0.000 0.537 344 E N 2.315 122.560 120.200 0.076 0.000 2.216 344 E HA 0.241 4.591 4.350 0.000 0.000 0.260 344 E C -2.649 173.935 176.600 -0.027 0.000 0.880 344 E CA -2.281 54.129 56.400 0.017 0.000 0.765 344 E CB 1.718 31.397 29.700 -0.035 0.000 1.174 344 E HN -0.053 nan 8.360 nan 0.000 0.417 345 P HA -0.171 nan 4.420 nan 0.000 0.262 345 P C -0.133 176.897 177.300 -0.450 0.000 1.151 345 P CA 0.753 63.487 63.100 -0.610 0.000 0.757 345 P CB 0.217 31.628 31.700 -0.481 0.000 0.754 346 F N -0.262 119.478 119.950 -0.351 0.000 2.590 346 F HA -0.233 4.294 4.527 0.000 0.000 0.471 346 F C 0.957 176.668 175.800 -0.148 0.000 0.551 346 F CA 1.258 59.140 58.000 -0.196 0.000 1.228 346 F CB -1.838 37.066 39.000 -0.159 0.000 1.862 346 F HN 0.366 nan 8.300 nan 0.000 0.271 347 K N 1.724 122.117 120.400 -0.011 0.000 2.265 347 K HA 0.281 4.601 4.320 0.000 0.000 0.242 347 K C -0.164 176.456 176.600 0.034 0.000 1.137 347 K CA -0.412 55.883 56.287 0.013 0.000 1.082 347 K CB 0.052 32.558 32.500 0.011 0.000 1.731 347 K HN 0.082 nan 8.250 nan 0.000 0.392 348 N N 1.604 120.333 118.700 0.048 0.000 2.513 348 N HA 0.063 4.803 4.740 0.000 0.000 0.268 348 N C 0.901 176.451 175.510 0.067 0.000 1.180 348 N CA 0.041 53.145 53.050 0.090 0.000 0.948 348 N CB 0.752 39.302 38.487 0.104 0.000 1.083 348 N HN 0.312 nan 8.380 nan 0.000 0.455 349 L N 0.869 122.121 121.223 0.048 0.000 2.354 349 L HA 0.259 4.599 4.340 0.000 0.000 0.212 349 L C 0.815 177.826 176.870 0.236 0.000 1.091 349 L CA 0.540 55.433 54.840 0.089 0.000 0.828 349 L CB 0.040 42.004 42.059 -0.159 0.000 0.973 349 L HN 0.487 nan 8.230 nan 0.000 0.461 350 K N -0.242 120.272 120.400 0.189 0.000 2.587 350 K HA 0.404 4.724 4.320 0.000 0.000 0.276 350 K C -1.384 175.241 176.600 0.043 0.000 0.956 350 K CA -0.430 55.968 56.287 0.185 0.000 0.857 350 K CB 2.184 34.881 32.500 0.328 0.000 1.431 350 K HN -0.072 nan 8.250 nan 0.000 0.420 351 T N -0.791 113.721 114.554 -0.071 0.000 2.923 351 T HA 0.840 5.190 4.350 0.000 0.000 0.311 351 T C -0.366 174.093 174.700 -0.402 0.000 1.183 351 T CA -0.316 61.594 62.100 -0.317 0.000 1.020 351 T CB 1.872 70.575 68.868 -0.275 0.000 1.165 351 T HN 0.772 nan 8.240 nan 0.000 0.482 352 G N 0.621 108.947 108.800 -0.790 0.000 2.619 352 G HA2 0.639 4.599 3.960 0.000 0.000 0.305 352 G HA3 0.639 4.599 3.960 0.000 0.000 0.305 352 G C -1.900 172.703 174.900 -0.495 0.000 1.330 352 G CA -0.997 43.733 45.100 -0.616 0.000 0.789 352 G HN 0.821 nan 8.290 nan 0.000 0.487 353 K N 0.174 120.485 120.400 -0.147 0.000 2.723 353 K HA 0.335 4.655 4.320 0.000 0.000 0.229 353 K C -1.690 175.039 176.600 0.215 0.000 1.022 353 K CA -0.723 55.600 56.287 0.059 0.000 1.045 353 K CB 1.293 33.829 32.500 0.060 0.000 1.227 353 K HN 0.532 nan 8.250 nan 0.000 0.516 354 Y N 2.784 123.259 120.300 0.291 0.000 2.526 354 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 354 Y C -0.755 175.301 175.900 0.260 0.000 1.156 354 Y CA 0.370 58.628 58.100 0.264 0.000 1.419 354 Y CB 0.937 39.543 38.460 0.243 0.000 1.250 354 Y HN 0.577 nan 8.280 nan 0.000 0.540 355 A N 4.891 127.429 122.820 -0.470 0.000 2.604 355 A HA 0.729 5.049 4.320 0.000 0.000 0.285 355 A C -0.444 176.918 177.584 -0.369 0.000 1.095 355 A CA -0.109 51.758 52.037 -0.283 0.000 0.842 355 A CB 0.195 19.158 19.000 -0.061 0.000 1.385 355 A HN 1.206 nan 8.150 nan 0.000 0.404 356 R N 0.545 120.798 120.500 -0.412 0.000 2.584 356 R HA 0.702 5.042 4.340 0.000 0.000 0.218 356 R C -0.525 175.737 176.300 -0.062 0.000 1.396 356 R CA 0.761 56.732 56.100 -0.216 0.000 1.436 356 R CB -0.537 29.619 30.300 -0.239 0.000 1.468 356 R HN 2.399 nan 8.270 nan 0.000 0.776 357 M N -0.103 119.499 119.600 0.003 0.000 2.213 357 M HA 0.972 5.452 4.480 0.000 0.000 0.286 357 M C -0.172 176.161 176.300 0.055 0.000 1.008 357 M CA -0.433 54.910 55.300 0.072 0.000 0.937 357 M CB 1.066 33.767 32.600 0.170 0.000 1.600 357 M HN 1.905 nan 8.290 nan 0.000 0.450 358 R N 1.787 122.314 120.500 0.044 0.000 2.647 358 R HA 0.883 5.223 4.340 0.000 0.000 0.260 358 R C 0.989 177.305 176.300 0.026 0.000 1.154 358 R CA 0.397 56.516 56.100 0.032 0.000 1.029 358 R CB 0.242 30.555 30.300 0.022 0.000 1.262 358 R HN 3.061 nan 8.270 nan 0.000 0.437 359 G N 1.064 109.877 108.800 0.022 0.000 2.675 359 G HA2 -0.067 3.893 3.960 0.000 0.000 0.312 359 G HA3 -0.067 3.893 3.960 0.000 0.000 0.312 359 G C 1.712 176.621 174.900 0.016 0.000 1.186 359 G CA 2.571 47.681 45.100 0.016 0.000 0.965 359 G HN 2.310 nan 8.290 nan 0.000 0.548 360 A N -0.545 122.285 122.820 0.017 0.000 1.948 360 A HA 0.138 4.458 4.320 0.000 0.000 0.220 360 A C 2.384 179.980 177.584 0.020 0.000 1.177 360 A CA 3.468 55.516 52.037 0.018 0.000 0.636 360 A CB -1.226 17.786 19.000 0.020 0.000 0.815 360 A HN 2.452 nan 8.150 nan 0.000 0.449 361 H N -1.969 117.116 119.070 0.026 0.000 2.529 361 H HA 0.560 5.116 4.556 0.000 0.000 0.277 361 H C 1.212 176.557 175.328 0.028 0.000 1.004 361 H CA 1.043 57.106 56.048 0.026 0.000 1.167 361 H CB -1.127 28.663 29.762 0.046 0.000 1.445 361 H HN 0.659 nan 8.280 nan 0.000 0.554 362 T N 1.148 115.718 114.554 0.026 0.000 4.313 362 T HA 0.310 4.660 4.350 0.000 0.000 0.272 362 T C 0.216 174.922 174.700 0.010 0.000 1.298 362 T CA -0.327 61.794 62.100 0.035 0.000 1.124 362 T CB -0.842 68.043 68.868 0.029 0.000 1.352 362 T HN 0.575 nan 8.240 nan 0.000 1.013 363 N N 1.314 120.009 118.700 -0.009 0.000 2.371 363 N HA 0.252 4.992 4.740 0.000 0.000 0.291 363 N C -0.383 175.104 175.510 -0.038 0.000 1.053 363 N CA -0.526 52.482 53.050 -0.071 0.000 0.870 363 N CB 1.946 40.343 38.487 -0.150 0.000 1.503 363 N HN 0.183 nan 8.380 nan 0.000 0.485 364 D N 1.766 122.182 120.400 0.027 0.000 2.123 364 D HA -0.058 4.582 4.640 0.000 0.000 0.200 364 D C 1.728 178.068 176.300 0.068 0.000 0.976 364 D CA 1.123 55.230 54.000 0.179 0.000 0.831 364 D CB 0.467 41.420 40.800 0.256 0.000 0.974 364 D HN 0.343 nan 8.370 nan 0.000 0.469 365 V N 0.691 120.574 119.914 -0.052 0.000 2.515 365 V HA -0.207 3.913 4.120 0.000 0.000 0.250 365 V C 2.214 178.076 176.094 -0.386 0.000 1.058 365 V CA 1.337 63.591 62.300 -0.077 0.000 1.064 365 V CB -0.440 31.387 31.823 0.008 0.000 0.675 365 V HN 0.134 nan 8.190 nan 0.000 0.461 366 K N 0.012 119.978 120.400 -0.724 0.000 2.057 366 K HA -0.200 4.120 4.320 0.000 0.000 0.206 366 K C 2.283 178.662 176.600 -0.367 0.000 1.050 366 K CA 1.509 57.239 56.287 -0.927 0.000 0.935 366 K CB -0.104 31.909 32.500 -0.813 0.000 0.715 366 K HN 0.521 nan 8.250 nan 0.000 0.439 367 Q N 0.227 119.895 119.800 -0.219 0.000 2.050 367 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 367 Q C 2.146 177.852 176.000 -0.490 0.000 0.980 367 Q CA 1.317 57.025 55.803 -0.158 0.000 0.840 367 Q CB -0.149 28.663 28.738 0.123 0.000 0.898 367 Q HN 0.234 nan 8.270 nan 0.000 0.424 368 L N 0.508 121.384 121.223 -0.579 0.000 2.083 368 L HA -0.142 4.198 4.340 0.000 0.000 0.209 368 L C 2.079 178.825 176.870 -0.206 0.000 1.083 368 L CA 1.900 56.346 54.840 -0.657 0.000 0.752 368 L CB -0.700 41.164 42.059 -0.324 0.000 0.899 368 L HN 0.123 nan 8.230 nan 0.000 0.433 369 T N -0.650 113.908 114.554 0.007 0.000 2.915 369 T HA -0.134 4.216 4.350 0.000 0.000 0.269 369 T C 1.576 176.271 174.700 -0.008 0.000 1.071 369 T CA 1.582 63.796 62.100 0.190 0.000 1.132 369 T CB -0.144 68.842 68.868 0.196 0.000 0.878 369 T HN 0.498 nan 8.240 nan 0.000 0.479 370 E N 0.636 120.720 120.200 -0.193 0.000 2.318 370 E HA 0.204 4.555 4.350 0.000 0.000 0.193 370 E C 2.387 178.630 176.600 -0.596 0.000 0.998 370 E CA 0.451 56.674 56.400 -0.294 0.000 0.859 370 E CB -0.005 29.583 29.700 -0.186 0.000 0.812 370 E HN 0.438 nan 8.360 nan 0.000 0.492 371 A N 1.020 123.387 122.820 -0.754 0.000 1.874 371 A HA -0.072 4.248 4.320 0.000 0.000 0.214 371 A C 2.424 179.717 177.584 -0.485 0.000 1.189 371 A CA 0.648 52.132 52.037 -0.922 0.000 0.615 371 A CB -0.538 18.026 19.000 -0.726 0.000 0.830 371 A HN 0.094 nan 8.150 nan 0.000 0.443 372 V N 0.304 120.022 119.914 -0.326 0.000 2.568 372 V HA -0.326 3.794 4.120 0.000 0.000 0.253 372 V C 2.567 178.581 176.094 -0.133 0.000 1.072 372 V CA 2.299 64.423 62.300 -0.293 0.000 1.084 372 V CB -0.875 30.802 31.823 -0.244 0.000 0.676 372 V HN 0.637 nan 8.190 nan 0.000 0.469 373 Q N -0.744 118.990 119.800 -0.110 0.000 2.137 373 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 373 Q C 2.369 178.403 176.000 0.056 0.000 0.960 373 Q CA 0.973 56.794 55.803 0.028 0.000 0.847 373 Q CB -0.077 28.548 28.738 -0.187 0.000 0.915 373 Q HN 0.582 nan 8.270 nan 0.000 0.448 374 K N 0.624 120.944 120.400 -0.133 0.000 2.057 374 K HA -0.072 4.248 4.320 0.000 0.000 0.206 374 K C 2.006 178.469 176.600 -0.230 0.000 1.050 374 K CA 0.983 57.191 56.287 -0.132 0.000 0.935 374 K CB -0.059 32.318 32.500 -0.205 0.000 0.715 374 K HN 0.172 nan 8.250 nan 0.000 0.439 375 I N 1.040 121.412 120.570 -0.330 0.000 2.335 375 I HA -0.258 3.912 4.170 0.000 0.000 0.251 375 I C 1.988 178.011 176.117 -0.155 0.000 1.129 375 I CA 1.217 62.280 61.300 -0.396 0.000 1.402 375 I CB -0.365 37.381 38.000 -0.425 0.000 1.069 375 I HN 0.163 nan 8.210 nan 0.000 0.424 376 T N -0.523 114.012 114.554 -0.033 0.000 2.942 376 T HA -0.094 4.256 4.350 0.000 0.000 0.265 376 T C 1.982 176.540 174.700 -0.237 0.000 1.062 376 T CA 1.717 63.722 62.100 -0.158 0.000 1.139 376 T CB -0.317 68.352 68.868 -0.333 0.000 0.883 376 T HN 0.528 nan 8.240 nan 0.000 0.468 377 T N 1.158 115.726 114.554 0.023 0.000 2.857 377 T HA 0.028 4.378 4.350 0.000 0.000 0.266 377 T C 1.730 176.456 174.700 0.043 0.000 1.048 377 T CA 0.763 62.987 62.100 0.205 0.000 1.139 377 T CB -0.309 68.826 68.868 0.445 0.000 0.874 377 T HN 0.396 nan 8.240 nan 0.000 0.455 378 E N 1.273 121.402 120.200 -0.119 0.000 2.268 378 E HA -0.044 4.306 4.350 0.000 0.000 0.195 378 E C 2.295 178.738 176.600 -0.261 0.000 0.995 378 E CA 1.117 57.359 56.400 -0.263 0.000 0.836 378 E CB -0.082 29.207 29.700 -0.685 0.000 0.763 378 E HN 0.530 nan 8.360 nan 0.000 0.491 379 S N 0.441 115.996 115.700 -0.241 0.000 2.421 379 S HA 0.022 4.492 4.470 0.000 0.000 0.224 379 S C 1.975 176.369 174.600 -0.344 0.000 1.035 379 S CA 0.232 58.318 58.200 -0.191 0.000 0.953 379 S CB 0.070 63.267 63.200 -0.005 0.000 0.810 379 S HN 0.155 nan 8.310 nan 0.000 0.497 380 I N 1.289 121.611 120.570 -0.413 0.000 2.142 380 I HA -0.159 4.011 4.170 0.000 0.000 0.240 380 I C 2.227 178.041 176.117 -0.505 0.000 1.078 380 I CA 0.922 61.882 61.300 -0.566 0.000 1.343 380 I CB -0.503 37.125 38.000 -0.620 0.000 1.046 380 I HN 0.120 nan 8.210 nan 0.000 0.405 381 V N 1.313 120.988 119.914 -0.399 0.000 2.220 381 V HA -0.316 3.804 4.120 0.000 0.000 0.246 381 V C 2.292 178.231 176.094 -0.259 0.000 1.049 381 V CA 2.275 64.415 62.300 -0.266 0.000 1.003 381 V CB -0.483 31.333 31.823 -0.013 0.000 0.634 381 V HN 0.304 nan 8.190 nan 0.000 0.444 382 I N -1.467 118.864 120.570 -0.398 0.000 2.142 382 I HA -0.253 3.917 4.170 0.000 0.000 0.240 382 I C 2.201 177.711 176.117 -1.011 0.000 1.078 382 I CA 1.964 62.819 61.300 -0.743 0.000 1.343 382 I CB -0.349 36.904 38.000 -1.246 0.000 1.046 382 I HN 0.419 nan 8.210 nan 0.000 0.405 383 W N -0.123 120.770 121.300 -0.679 0.000 2.975 383 W HA 0.388 5.048 4.660 0.000 0.000 0.316 383 W C 1.317 177.107 176.519 -1.215 0.000 1.131 383 W CA 0.602 57.333 57.345 -1.025 0.000 1.624 383 W CB -0.383 28.401 29.460 -1.126 0.000 1.038 383 W HN 0.303 nan 8.180 nan 0.000 0.571 384 G N 2.443 110.688 108.800 -0.925 0.000 2.225 384 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 384 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 384 G C -0.141 174.584 174.900 -0.292 0.000 1.060 384 G CA 0.907 45.653 45.100 -0.589 0.000 0.833 384 G HN 0.270 nan 8.290 nan 0.000 0.498 385 K N -0.593 119.584 120.400 -0.372 0.000 2.575 385 K HA 0.673 4.993 4.320 0.000 0.000 0.279 385 K C 0.082 176.475 176.600 -0.345 0.000 0.969 385 K CA -0.202 55.930 56.287 -0.258 0.000 0.868 385 K CB 1.084 33.531 32.500 -0.088 0.000 1.457 385 K HN 0.350 nan 8.250 nan 0.000 0.426 386 T N 0.715 115.095 114.554 -0.291 0.000 2.902 386 T HA 0.617 4.967 4.350 0.000 0.000 0.283 386 T C -2.599 171.950 174.700 -0.252 0.000 1.009 386 T CA -1.841 60.087 62.100 -0.287 0.000 1.051 386 T CB 1.429 70.173 68.868 -0.207 0.000 0.999 386 T HN 0.283 nan 8.240 nan 0.000 0.474 387 P HA 0.411 nan 4.420 nan 0.000 0.281 387 P C -0.963 175.999 177.300 -0.563 0.000 1.264 387 P CA -1.007 61.768 63.100 -0.541 0.000 0.824 387 P CB 0.675 31.895 31.700 -0.801 0.000 1.092 388 K N 1.730 121.831 120.400 -0.498 0.000 2.234 388 K HA 0.349 4.669 4.320 0.000 0.000 0.277 388 K C -1.107 175.245 176.600 -0.414 0.000 1.038 388 K CA -0.364 55.739 56.287 -0.307 0.000 0.888 388 K CB -0.008 32.351 32.500 -0.235 0.000 1.091 388 K HN 0.206 nan 8.250 nan 0.000 0.467 389 F N 2.927 122.786 119.950 -0.151 0.000 2.385 389 F HA 0.309 4.836 4.527 0.000 0.000 0.336 389 F C 0.392 176.079 175.800 -0.188 0.000 1.100 389 F CA -0.508 57.402 58.000 -0.150 0.000 1.116 389 F CB 1.249 40.188 39.000 -0.101 0.000 1.166 389 F HN 0.327 nan 8.300 nan 0.000 0.511 390 K N 3.744 124.140 120.400 -0.007 0.000 2.414 390 K HA 0.457 4.777 4.320 0.000 0.000 0.251 390 K C -1.178 175.398 176.600 -0.040 0.000 1.037 390 K CA -0.167 56.088 56.287 -0.053 0.000 0.980 390 K CB 0.693 33.181 32.500 -0.020 0.000 1.280 390 K HN 0.500 nan 8.250 nan 0.000 0.451 391 L N 5.021 126.148 121.223 -0.161 0.000 2.292 391 L HA 0.357 4.697 4.340 0.000 0.000 0.284 391 L C -1.695 175.165 176.870 -0.015 0.000 1.065 391 L CA -1.955 52.770 54.840 -0.191 0.000 0.806 391 L CB 1.062 42.760 42.059 -0.602 0.000 1.175 391 L HN 0.397 nan 8.230 nan 0.000 0.431 392 P HA 0.192 nan 4.420 nan 0.000 0.226 392 P C -0.591 176.805 177.300 0.160 0.000 1.783 392 P CA 0.372 63.558 63.100 0.143 0.000 0.980 392 P CB 0.280 32.119 31.700 0.231 0.000 1.967 393 I N -1.321 119.332 120.570 0.139 0.000 3.066 393 I HA 0.263 4.433 4.170 0.000 0.000 0.307 393 I C -1.263 174.880 176.117 0.044 0.000 1.366 393 I CA -0.947 60.430 61.300 0.128 0.000 0.972 393 I CB 2.632 40.737 38.000 0.175 0.000 1.307 393 I HN -0.205 nan 8.210 nan 0.000 0.470 394 Q N 4.037 123.813 119.800 -0.040 0.000 2.261 394 Q HA 0.181 4.521 4.340 0.000 0.000 0.252 394 Q C 0.557 176.278 176.000 -0.465 0.000 0.915 394 Q CA -0.153 55.547 55.803 -0.171 0.000 0.915 394 Q CB 1.933 30.628 28.738 -0.072 0.000 1.204 394 Q HN 0.650 nan 8.270 nan 0.000 0.421 395 K N 2.885 122.783 120.400 -0.837 0.000 2.049 395 K HA -0.311 4.009 4.320 0.000 0.000 0.219 395 K C 1.017 177.298 176.600 -0.531 0.000 1.056 395 K CA 2.518 58.068 56.287 -1.229 0.000 0.946 395 K CB 0.206 32.315 32.500 -0.651 0.000 0.723 395 K HN 0.503 nan 8.250 nan 0.000 0.453 396 E N -0.181 119.850 120.200 -0.281 0.000 2.118 396 E HA -0.137 4.213 4.350 0.000 0.000 0.195 396 E C 2.007 178.545 176.600 -0.104 0.000 0.992 396 E CA 1.973 58.281 56.400 -0.153 0.000 0.804 396 E CB -0.349 29.290 29.700 -0.102 0.000 0.741 396 E HN 0.429 nan 8.360 nan 0.000 0.458 397 T N 0.406 114.936 114.554 -0.040 0.000 2.737 397 T HA -0.155 4.195 4.350 0.000 0.000 0.265 397 T C 1.338 176.158 174.700 0.199 0.000 1.038 397 T CA 1.129 63.294 62.100 0.109 0.000 1.144 397 T CB -0.414 68.552 68.868 0.164 0.000 0.866 397 T HN 0.419 nan 8.240 nan 0.000 0.434 398 W N 2.432 123.703 121.300 -0.049 0.000 2.355 398 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 398 W C 1.669 178.228 176.519 0.066 0.000 1.206 398 W CA 1.180 58.535 57.345 0.016 0.000 1.284 398 W CB -0.228 29.184 29.460 -0.080 0.000 1.145 398 W HN 0.384 nan 8.180 nan 0.000 0.502 399 E N -0.390 119.859 120.200 0.083 0.000 2.265 399 E HA -0.201 4.149 4.350 0.000 0.000 0.196 399 E C 2.016 178.444 176.600 -0.286 0.000 0.996 399 E CA 1.981 58.373 56.400 -0.014 0.000 0.832 399 E CB -0.332 29.359 29.700 -0.015 0.000 0.756 399 E HN 0.305 nan 8.360 nan 0.000 0.491 400 T N -3.463 110.839 114.554 -0.421 0.000 3.100 400 T HA -0.021 4.329 4.350 0.000 0.000 0.253 400 T C 1.113 175.192 174.700 -1.034 0.000 1.118 400 T CA 0.004 61.626 62.100 -0.797 0.000 1.058 400 T CB -0.205 68.059 68.868 -1.008 0.000 0.953 400 T HN 0.307 nan 8.240 nan 0.000 0.515 401 W N -0.422 120.757 121.300 -0.201 0.000 2.701 401 W HA 0.348 5.008 4.660 0.000 0.000 0.254 401 W C 1.951 178.322 176.519 -0.247 0.000 1.017 401 W CA -1.142 56.104 57.345 -0.164 0.000 1.326 401 W CB -0.053 29.448 29.460 0.067 0.000 0.881 401 W HN 0.168 nan 8.180 nan 0.000 0.647 402 W N 1.966 122.990 121.300 -0.460 0.000 2.313 402 W HA -0.246 4.414 4.660 0.000 0.000 0.293 402 W C 1.478 177.877 176.519 -0.201 0.000 1.216 402 W CA 2.279 59.253 57.345 -0.618 0.000 1.223 402 W CB -1.990 26.578 29.460 -1.487 0.000 1.138 402 W HN -0.021 nan 8.180 nan 0.000 0.535 403 T N -1.558 112.417 114.554 -0.965 0.000 3.113 403 T HA -0.074 4.276 4.350 0.000 0.000 0.263 403 T C 1.351 175.913 174.700 -0.229 0.000 1.143 403 T CA 1.131 62.777 62.100 -0.757 0.000 1.090 403 T CB -0.230 67.993 68.868 -1.075 0.000 0.922 403 T HN 0.052 nan 8.240 nan 0.000 0.521 404 E N 0.476 120.485 120.200 -0.319 0.000 2.385 404 E HA 0.085 4.435 4.350 0.000 0.000 0.194 404 E C 0.321 176.556 176.600 -0.608 0.000 1.013 404 E CA 0.605 56.717 56.400 -0.481 0.000 0.866 404 E CB 0.065 29.307 29.700 -0.764 0.000 0.832 404 E HN 0.840 nan 8.360 nan 0.000 0.500 405 Y N -2.353 118.012 120.300 0.108 0.000 2.527 405 Y HA 0.190 4.740 4.550 0.000 0.000 0.247 405 Y C 0.705 176.697 175.900 0.154 0.000 1.138 405 Y CA -0.964 57.193 58.100 0.095 0.000 1.228 405 Y CB 0.120 38.609 38.460 0.049 0.000 1.252 405 Y HN -0.013 nan 8.280 nan 0.000 0.531 406 W N 2.980 124.389 121.300 0.181 0.000 2.303 406 W HA 0.369 5.029 4.660 0.000 0.000 0.318 406 W C 0.289 176.894 176.519 0.142 0.000 1.362 406 W CA 1.054 58.544 57.345 0.242 0.000 1.234 406 W CB 0.914 30.632 29.460 0.430 0.000 1.248 406 W HN 0.202 nan 8.180 nan 0.000 0.546 407 Q N 3.643 123.244 119.800 -0.332 0.000 2.103 407 Q HA 0.426 4.766 4.340 0.000 0.000 0.219 407 Q C 0.092 175.838 176.000 -0.424 0.000 0.784 407 Q CA 0.316 55.967 55.803 -0.254 0.000 1.014 407 Q CB 0.516 29.111 28.738 -0.239 0.000 1.183 407 Q HN 0.561 nan 8.270 nan 0.000 0.469 408 A N 0.465 122.809 122.820 -0.794 0.000 2.304 408 A HA 0.566 4.886 4.320 0.000 0.000 0.301 408 A C 1.413 178.745 177.584 -0.420 0.000 1.132 408 A CA 0.345 51.839 52.037 -0.905 0.000 0.819 408 A CB 0.712 18.654 19.000 -1.763 0.000 1.094 408 A HN 0.707 nan 8.150 nan 0.000 0.492 409 T N -1.042 113.212 114.554 -0.500 0.000 3.085 409 T HA 0.042 4.392 4.350 0.000 0.000 0.263 409 T C 0.441 175.186 174.700 0.075 0.000 1.127 409 T CA 0.431 62.447 62.100 -0.141 0.000 1.103 409 T CB -0.458 68.353 68.868 -0.095 0.000 0.921 409 T HN 0.679 nan 8.240 nan 0.000 0.510 410 W N 0.267 121.852 121.300 0.475 0.000 2.736 410 W HA 0.758 5.418 4.660 -0.000 0.000 0.355 410 W C -1.210 175.687 176.519 0.630 0.000 1.102 410 W CA -1.880 55.742 57.345 0.461 0.000 1.164 410 W CB 0.886 30.608 29.460 0.437 0.000 1.422 410 W HN -0.126 nan 8.180 nan 0.000 0.572 411 I N 3.024 124.076 120.570 0.802 0.000 2.478 411 I HA 0.230 4.401 4.170 0.000 0.000 0.287 411 I C -2.107 174.058 176.117 0.080 0.000 1.042 411 I CA -2.242 59.257 61.300 0.332 0.000 1.067 411 I CB 2.200 40.152 38.000 -0.080 0.000 1.233 411 I HN -0.034 nan 8.210 nan 0.000 0.431 412 P HA 0.273 nan 4.420 nan 0.000 0.276 412 P C -0.683 176.320 177.300 -0.494 0.000 1.261 412 P CA -0.374 62.679 63.100 -0.079 0.000 0.800 412 P CB 1.154 33.012 31.700 0.263 0.000 1.066 413 E N -0.187 119.853 120.200 -0.266 0.000 2.349 413 E HA 0.410 4.760 4.350 0.000 0.000 0.265 413 E C -0.972 175.480 176.600 -0.247 0.000 1.064 413 E CA 0.134 56.299 56.400 -0.391 0.000 0.886 413 E CB 0.358 29.941 29.700 -0.194 0.000 1.036 413 E HN 0.367 nan 8.360 nan 0.000 0.413 414 W N 0.930 122.111 121.300 -0.198 0.000 3.118 414 W HA 0.637 5.297 4.660 0.000 0.000 0.328 414 W C -0.996 175.218 176.519 -0.508 0.000 1.239 414 W CA -1.002 56.127 57.345 -0.361 0.000 1.176 414 W CB 0.460 29.561 29.460 -0.598 0.000 1.433 414 W HN 0.425 nan 8.180 nan 0.000 0.562 415 E N 0.586 120.600 120.200 -0.310 0.000 2.369 415 E HA 0.687 5.037 4.350 0.000 0.000 0.270 415 E C -1.840 174.397 176.600 -0.604 0.000 0.909 415 E CA -0.924 55.268 56.400 -0.348 0.000 0.775 415 E CB 2.064 31.679 29.700 -0.143 0.000 1.270 415 E HN 0.308 nan 8.360 nan 0.000 0.445 416 F N 1.555 121.478 119.950 -0.045 0.000 2.480 416 F HA 0.513 5.040 4.527 0.000 0.000 0.329 416 F C 0.294 176.072 175.800 -0.037 0.000 1.091 416 F CA -0.554 57.396 58.000 -0.084 0.000 0.972 416 F CB 1.690 40.636 39.000 -0.091 0.000 1.150 416 F HN 0.301 nan 8.300 nan 0.000 0.467 417 V N -0.405 119.597 119.914 0.147 0.000 3.084 417 V HA 0.662 4.782 4.120 0.000 0.000 0.311 417 V C -1.409 174.735 176.094 0.084 0.000 1.311 417 V CA -0.861 61.495 62.300 0.093 0.000 1.062 417 V CB 2.479 34.337 31.823 0.058 0.000 1.113 417 V HN 0.716 nan 8.190 nan 0.000 0.468 418 N N 0.929 119.667 118.700 0.064 0.000 2.549 418 N HA 0.397 5.137 4.740 0.000 0.000 0.281 418 N C -1.059 174.478 175.510 0.045 0.000 1.084 418 N CA -0.306 52.775 53.050 0.052 0.000 0.862 418 N CB 1.987 40.500 38.487 0.044 0.000 1.333 418 N HN 0.887 nan 8.380 nan 0.000 0.523 419 T N 2.484 117.065 114.554 0.044 0.000 2.814 419 T HA 0.270 4.620 4.350 0.000 0.000 0.297 419 T C -1.343 173.366 174.700 0.016 0.000 0.956 419 T CA -0.489 61.631 62.100 0.035 0.000 1.123 419 T CB 1.298 70.189 68.868 0.039 0.000 0.902 419 T HN 0.301 nan 8.240 nan 0.000 0.528 420 P HA 0.296 nan 4.420 nan 0.000 0.311 420 P C -1.578 175.703 177.300 -0.032 0.000 1.395 420 P CA -0.465 62.630 63.100 -0.009 0.000 0.860 420 P CB -0.298 31.399 31.700 -0.005 0.000 2.148 421 P HA 0.256 nan 4.420 nan 0.000 0.269 421 P C 0.879 178.090 177.300 -0.148 0.000 1.478 421 P CA 0.190 63.238 63.100 -0.087 0.000 1.045 421 P CB -0.044 31.606 31.700 -0.083 0.000 1.512 422 L N -0.578 120.557 121.223 -0.147 0.000 2.187 422 L HA -0.144 4.196 4.340 0.000 0.000 0.213 422 L C 2.385 179.221 176.870 -0.056 0.000 1.100 422 L CA 0.941 55.671 54.840 -0.183 0.000 0.765 422 L CB -0.800 41.246 42.059 -0.023 0.000 0.904 422 L HN -0.115 nan 8.230 nan 0.000 0.437 423 V N 0.594 120.492 119.914 -0.027 0.000 2.220 423 V HA -0.354 3.766 4.120 0.000 0.000 0.246 423 V C 3.032 179.109 176.094 -0.028 0.000 1.049 423 V CA 2.676 64.977 62.300 0.001 0.000 1.003 423 V CB -1.070 30.737 31.823 -0.027 0.000 0.634 423 V HN 0.570 nan 8.190 nan 0.000 0.444 424 K N -0.222 120.133 120.400 -0.075 0.000 2.442 424 K HA 0.185 4.505 4.320 0.000 0.000 0.198 424 K C 1.796 178.312 176.600 -0.140 0.000 1.044 424 K CA 1.767 58.003 56.287 -0.086 0.000 0.948 424 K CB -1.465 30.988 32.500 -0.079 0.000 0.762 424 K HN 0.689 nan 8.250 nan 0.000 0.472 425 L N -3.307 117.761 121.223 -0.258 0.000 2.616 425 L HA 0.469 4.809 4.340 0.000 0.000 0.229 425 L C 2.048 178.563 176.870 -0.593 0.000 1.110 425 L CA 0.281 54.837 54.840 -0.473 0.000 0.884 425 L CB -0.913 40.612 42.059 -0.890 0.000 1.115 425 L HN 0.666 nan 8.230 nan 0.000 0.481 426 W N -2.333 118.910 121.300 -0.097 0.000 2.901 426 W HA 0.452 5.112 4.660 0.000 0.000 0.281 426 W C 1.564 178.094 176.519 0.018 0.000 1.167 426 W CA 0.575 57.922 57.345 0.003 0.000 1.506 426 W CB 0.199 29.660 29.460 0.001 0.000 0.985 426 W HN 0.363 nan 8.180 nan 0.000 0.590 427 Y N 0.000 120.398 120.300 0.163 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 427 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758