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 2p27_1_A DATA FIRST_RESID 4 DATA SEQUENCE ARCERLRGAA LRDVLGRAQG VLFDCDGVLW NGERAVPGAP ELLERLARAG DATA SEQUENCE KAALFVSNNS RRARPELALR FARLGFGGLR AEQLFSSALC AARLLRQRLP DATA SEQUENCE GPPDAPGAVF VLGGEGLRAE LRAAGLRLAG DPSAXXXXAP RVRAVLVGYD DATA SEQUENCE EHFSFAKLRE ACAHLRDPEC LLVATDRDPW HPLSDGSRTP GTGSLAAAVE DATA SEQUENCE TASGRQALVV GKPSPYXFEC ITENFSIDPA RTLXVGDRLE TDILFGHRCG DATA SEQUENCE XTTVLTLTGV SRLEEAQAYL AAGQHDLVPH YYVESIADLT EGL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.553 177.584 -0.052 0.000 1.274 4 A CA 0.000 51.856 52.037 -0.302 0.000 0.836 4 A CB 0.000 18.773 19.000 -0.379 0.000 0.831 5 R N 0.368 120.827 120.500 -0.068 0.000 2.629 5 R HA 0.536 4.876 4.340 0.000 0.000 0.408 5 R C 0.878 177.180 176.300 0.005 0.000 1.057 5 R CA 0.814 56.911 56.100 -0.006 0.000 1.119 5 R CB -0.744 29.563 30.300 0.012 0.000 1.403 5 R HN 2.289 nan 8.270 nan 0.000 0.576 6 C N 1.702 121.003 119.300 0.001 0.000 3.899 6 C HA -0.153 4.307 4.460 0.000 0.000 0.297 6 C C 0.385 175.517 174.990 0.237 0.000 1.371 6 C CA 0.855 59.946 59.018 0.120 0.000 2.088 6 C CB -2.330 25.466 27.740 0.093 0.000 1.346 6 C HN 0.793 nan 8.230 nan 0.000 0.658 7 E N 0.420 120.698 120.200 0.131 0.000 2.283 7 E HA 0.443 4.793 4.350 0.000 0.000 0.278 7 E C 0.441 177.075 176.600 0.056 0.000 1.027 7 E CA -0.618 55.869 56.400 0.146 0.000 0.843 7 E CB 0.611 30.384 29.700 0.122 0.000 1.062 7 E HN 0.477 nan 8.360 nan 0.000 0.401 8 R N 4.173 124.563 120.500 -0.182 0.000 2.399 8 R HA 0.070 4.410 4.340 0.000 0.000 0.324 8 R C -1.170 174.990 176.300 -0.233 0.000 1.030 8 R CA -0.225 55.510 56.100 -0.609 0.000 0.984 8 R CB -0.213 29.796 30.300 -0.484 0.000 0.961 8 R HN 0.343 nan 8.270 nan 0.000 0.433 9 L N 6.153 127.241 121.223 -0.224 0.000 2.325 9 L HA 0.383 4.723 4.340 0.000 0.000 0.284 9 L C -0.684 176.086 176.870 -0.166 0.000 1.089 9 L CA 0.330 55.057 54.840 -0.188 0.000 0.836 9 L CB 0.010 41.893 42.059 -0.294 0.000 1.184 9 L HN 0.875 nan 8.230 nan 0.000 0.444 10 R N 3.056 123.478 120.500 -0.130 0.000 2.741 10 R HA 0.879 5.219 4.340 0.000 0.000 0.274 10 R C 0.277 176.535 176.300 -0.071 0.000 1.029 10 R CA -0.472 55.574 56.100 -0.090 0.000 0.880 10 R CB -0.433 29.827 30.300 -0.067 0.000 1.264 10 R HN 0.721 nan 8.270 nan 0.000 0.465 11 G N 0.168 108.937 108.800 -0.051 0.000 2.611 11 G HA2 -0.202 3.759 3.960 0.000 0.000 0.301 11 G HA3 -0.202 3.759 3.960 0.000 0.000 0.301 11 G C 0.982 175.855 174.900 -0.044 0.000 1.233 11 G CA 1.534 46.611 45.100 -0.038 0.000 0.993 11 G HN 1.369 nan 8.290 nan 0.000 0.553 12 A N -0.518 122.282 122.820 -0.034 0.000 1.902 12 A HA 0.312 4.632 4.320 0.000 0.000 0.217 12 A C 3.055 180.610 177.584 -0.047 0.000 1.181 12 A CA 3.591 55.608 52.037 -0.033 0.000 0.623 12 A CB -1.097 17.892 19.000 -0.019 0.000 0.818 12 A HN 2.272 nan 8.150 nan 0.000 0.443 13 A N -0.437 122.351 122.820 -0.052 0.000 1.940 13 A HA -0.075 4.245 4.320 0.000 0.000 0.219 13 A C 2.140 179.631 177.584 -0.155 0.000 1.176 13 A CA 1.806 53.797 52.037 -0.077 0.000 0.631 13 A CB -0.615 18.356 19.000 -0.048 0.000 0.814 13 A HN 0.748 nan 8.150 nan 0.000 0.446 14 L N -0.154 120.973 121.223 -0.159 0.000 2.017 14 L HA -0.121 4.219 4.340 0.000 0.000 0.208 14 L C 2.415 179.208 176.870 -0.129 0.000 1.073 14 L CA 1.951 56.682 54.840 -0.182 0.000 0.745 14 L CB -0.539 41.437 42.059 -0.139 0.000 0.894 14 L HN 0.337 nan 8.230 nan 0.000 0.432 15 R N -0.397 120.051 120.500 -0.087 0.000 2.120 15 R HA -0.123 4.217 4.340 0.000 0.000 0.234 15 R C 1.866 178.128 176.300 -0.063 0.000 1.123 15 R CA 1.492 57.554 56.100 -0.062 0.000 0.975 15 R CB -0.475 29.799 30.300 -0.043 0.000 0.866 15 R HN 0.535 nan 8.270 nan 0.000 0.446 16 D N 0.027 120.385 120.400 -0.069 0.000 2.137 16 D HA -0.069 4.571 4.640 0.000 0.000 0.202 16 D C 2.026 178.282 176.300 -0.073 0.000 0.970 16 D CA 0.889 54.854 54.000 -0.058 0.000 0.837 16 D CB 0.087 40.861 40.800 -0.043 0.000 0.981 16 D HN -0.011 nan 8.370 nan 0.000 0.475 17 V N 1.613 121.459 119.914 -0.114 0.000 2.261 17 V HA -0.207 3.913 4.120 0.000 0.000 0.246 17 V C 2.702 178.728 176.094 -0.113 0.000 1.047 17 V CA 1.182 63.400 62.300 -0.136 0.000 1.015 17 V CB -0.431 31.229 31.823 -0.271 0.000 0.642 17 V HN 0.160 nan 8.190 nan 0.000 0.446 18 L N 0.111 121.266 121.223 -0.114 0.000 2.083 18 L HA -0.083 4.257 4.340 0.000 0.000 0.209 18 L C 2.604 179.440 176.870 -0.058 0.000 1.083 18 L CA 1.616 56.407 54.840 -0.081 0.000 0.752 18 L CB -1.036 40.982 42.059 -0.068 0.000 0.899 18 L HN 0.488 nan 8.230 nan 0.000 0.433 19 G N -0.118 108.650 108.800 -0.053 0.000 2.446 19 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 19 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 19 G C 1.670 176.548 174.900 -0.037 0.000 1.168 19 G CA 0.592 45.669 45.100 -0.038 0.000 0.771 19 G HN 0.329 nan 8.290 nan 0.000 0.551 20 R N 0.542 121.016 120.500 -0.043 0.000 2.275 20 R HA 0.356 4.696 4.340 0.000 0.000 0.199 20 R C 1.209 177.482 176.300 -0.045 0.000 0.989 20 R CA 0.187 56.263 56.100 -0.039 0.000 1.016 20 R CB 0.104 30.381 30.300 -0.038 0.000 0.918 20 R HN 0.308 nan 8.270 nan 0.000 0.473 21 A N 1.296 124.083 122.820 -0.055 0.000 2.492 21 A HA 0.000 4.320 4.320 0.000 0.000 0.254 21 A C 0.668 178.222 177.584 -0.051 0.000 1.091 21 A CA -0.100 51.900 52.037 -0.063 0.000 0.768 21 A CB 0.493 19.445 19.000 -0.081 0.000 1.028 21 A HN 0.299 nan 8.150 nan 0.000 0.498 22 Q N 1.466 121.236 119.800 -0.049 0.000 2.302 22 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 22 Q C 0.892 176.863 176.000 -0.048 0.000 0.936 22 Q CA 0.858 56.638 55.803 -0.038 0.000 0.886 22 Q CB 0.371 29.091 28.738 -0.029 0.000 0.986 22 Q HN 0.925 nan 8.270 nan 0.000 0.487 23 G N -0.804 107.952 108.800 -0.072 0.000 2.660 23 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 23 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 23 G C -1.798 173.012 174.900 -0.151 0.000 1.432 23 G CA -0.493 44.547 45.100 -0.099 0.000 0.807 23 G HN -0.077 nan 8.290 nan 0.000 0.485 24 V N 0.506 120.293 119.914 -0.213 0.000 2.577 24 V HA 0.529 4.649 4.120 0.000 0.000 0.303 24 V C -0.890 174.913 176.094 -0.485 0.000 1.042 24 V CA -0.723 61.337 62.300 -0.400 0.000 0.872 24 V CB 1.565 33.055 31.823 -0.555 0.000 0.998 24 V HN 0.606 nan 8.190 nan 0.000 0.423 25 L N 5.042 125.999 121.223 -0.444 0.000 2.295 25 L HA 0.622 4.962 4.340 0.000 0.000 0.285 25 L C -0.721 175.902 176.870 -0.412 0.000 1.035 25 L CA 0.197 54.845 54.840 -0.319 0.000 0.806 25 L CB 1.024 43.032 42.059 -0.085 0.000 1.214 25 L HN 0.436 nan 8.230 nan 0.000 0.426 26 F N 1.306 121.168 119.950 -0.148 0.000 2.482 26 F HA 0.315 4.842 4.527 -0.000 0.000 0.331 26 F C 0.492 176.308 175.800 0.027 0.000 1.115 26 F CA -1.022 56.952 58.000 -0.043 0.000 0.955 26 F CB 1.470 40.478 39.000 0.014 0.000 1.136 26 F HN 0.447 nan 8.300 nan 0.000 0.452 27 D N 1.291 121.795 120.400 0.173 0.000 2.368 27 D HA 0.147 4.787 4.640 0.000 0.000 0.240 27 D C 0.316 176.609 176.300 -0.011 0.000 1.169 27 D CA -0.065 53.980 54.000 0.075 0.000 0.906 27 D CB 1.119 41.928 40.800 0.015 0.000 1.187 27 D HN 0.554 nan 8.370 nan 0.000 0.435 28 C N 0.220 119.422 119.300 -0.164 0.000 2.742 28 C HA 0.184 4.644 4.460 0.000 0.000 0.284 28 C C 0.144 174.677 174.990 -0.762 0.000 1.481 28 C CA -0.238 58.416 59.018 -0.606 0.000 1.809 28 C CB -0.671 26.721 27.740 -0.580 0.000 1.991 28 C HN 0.598 nan 8.230 nan 0.000 0.660 29 D N 0.676 120.859 120.400 -0.362 0.000 2.425 29 D HA 0.399 5.039 4.640 0.000 0.000 0.247 29 D C 1.127 177.349 176.300 -0.130 0.000 1.147 29 D CA 1.675 55.571 54.000 -0.173 0.000 0.879 29 D CB 0.269 41.084 40.800 0.025 0.000 1.179 29 D HN 0.716 nan 8.370 nan 0.000 0.456 30 G N 0.750 109.505 108.800 -0.074 0.000 2.179 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 30 G C 0.766 175.637 174.900 -0.049 0.000 0.977 30 G CA 0.434 45.522 45.100 -0.020 0.000 0.641 30 G HN 0.459 nan 8.290 nan 0.000 0.533 31 V N -0.468 119.352 119.914 -0.157 0.000 3.278 31 V HA 0.314 4.434 4.120 0.000 0.000 0.215 31 V C 2.357 178.347 176.094 -0.172 0.000 1.287 31 V CA 1.125 63.359 62.300 -0.110 0.000 1.302 31 V CB -0.211 31.571 31.823 -0.068 0.000 1.228 31 V HN 0.194 nan 8.190 nan 0.000 0.523 32 L N -0.532 120.406 121.223 -0.475 0.000 2.307 32 L HA 0.139 4.479 4.340 0.000 0.000 0.211 32 L C 0.651 177.467 176.870 -0.090 0.000 1.099 32 L CA 0.866 55.419 54.840 -0.479 0.000 0.816 32 L CB 0.005 41.295 42.059 -1.281 0.000 0.952 32 L HN 0.643 nan 8.230 nan 0.000 0.455 33 W N -1.927 119.349 121.300 -0.041 0.000 3.005 33 W HA 0.441 5.101 4.660 -0.000 0.000 0.343 33 W C -1.545 174.961 176.519 -0.022 0.000 1.243 33 W CA -1.487 55.851 57.345 -0.012 0.000 1.186 33 W CB 0.281 29.709 29.460 -0.053 0.000 1.453 33 W HN -0.290 nan 8.180 nan 0.000 0.575 34 N N 1.117 120.009 118.700 0.321 0.000 2.491 34 N HA 0.520 5.260 4.740 0.000 0.000 0.274 34 N C 0.599 176.213 175.510 0.172 0.000 1.023 34 N CA 0.353 53.538 53.050 0.226 0.000 0.902 34 N CB 1.829 40.398 38.487 0.136 0.000 1.267 34 N HN 1.121 nan 8.380 nan 0.000 0.503 35 G N 2.351 111.242 108.800 0.152 0.000 2.634 35 G HA2 -0.432 3.529 3.960 0.000 0.000 0.318 35 G HA3 -0.432 3.529 3.960 0.000 0.000 0.318 35 G C 0.957 175.801 174.900 -0.094 0.000 1.207 35 G CA 0.804 45.911 45.100 0.012 0.000 0.987 35 G HN 0.631 nan 8.290 nan 0.000 0.547 36 E N 1.581 121.742 120.200 -0.065 0.000 2.427 36 E HA 0.005 4.355 4.350 0.000 0.000 0.196 36 E C 1.428 177.999 176.600 -0.049 0.000 1.028 36 E CA 0.827 57.172 56.400 -0.092 0.000 0.864 36 E CB 0.101 29.765 29.700 -0.059 0.000 0.813 36 E HN 0.655 nan 8.360 nan 0.000 0.514 37 R N 0.977 121.489 120.500 0.020 0.000 2.310 37 R HA 0.521 4.861 4.340 0.000 0.000 0.324 37 R C -0.744 175.649 176.300 0.156 0.000 0.955 37 R CA -0.282 55.857 56.100 0.064 0.000 0.830 37 R CB 1.213 31.550 30.300 0.061 0.000 1.154 37 R HN 0.065 nan 8.270 nan 0.000 0.458 38 A N 3.630 126.550 122.820 0.167 0.000 2.445 38 A HA 0.192 4.512 4.320 0.000 0.000 0.242 38 A C -0.039 177.657 177.584 0.187 0.000 1.075 38 A CA -0.388 51.818 52.037 0.282 0.000 0.777 38 A CB 0.681 19.805 19.000 0.206 0.000 1.013 38 A HN 0.556 nan 8.150 nan 0.000 0.493 39 V N 4.804 124.845 119.914 0.212 0.000 2.479 39 V HA 0.135 4.255 4.120 0.000 0.000 0.281 39 V C -1.936 174.209 176.094 0.085 0.000 1.031 39 V CA -0.784 61.593 62.300 0.128 0.000 1.038 39 V CB 0.593 32.484 31.823 0.113 0.000 0.981 39 V HN 0.748 nan 8.190 nan 0.000 0.478 40 P HA 0.240 nan 4.420 nan 0.000 0.264 40 P C 0.960 178.269 177.300 0.016 0.000 1.193 40 P CA 1.261 64.371 63.100 0.017 0.000 0.763 40 P CB 0.660 32.370 31.700 0.017 0.000 0.810 41 G N 2.483 111.276 108.800 -0.012 0.000 2.234 41 G HA2 -0.320 3.640 3.960 0.000 0.000 0.235 41 G HA3 -0.320 3.640 3.960 0.000 0.000 0.235 41 G C 1.192 176.096 174.900 0.006 0.000 0.997 41 G CA 0.445 45.543 45.100 -0.003 0.000 0.623 41 G HN 0.649 nan 8.290 nan 0.000 0.514 42 A N 1.383 124.219 122.820 0.026 0.000 1.877 42 A HA 0.281 4.601 4.320 0.000 0.000 0.216 42 A C 0.574 178.200 177.584 0.070 0.000 1.186 42 A CA 2.559 54.664 52.037 0.113 0.000 0.620 42 A CB -1.110 18.066 19.000 0.293 0.000 0.822 42 A HN 0.450 nan 8.150 nan 0.000 0.443 43 P HA -0.132 nan 4.420 nan 0.000 0.216 43 P C 0.877 178.125 177.300 -0.087 0.000 1.150 43 P CA 1.502 64.357 63.100 -0.409 0.000 0.837 43 P CB -0.035 31.278 31.700 -0.644 0.000 0.786 44 E N -0.873 119.287 120.200 -0.067 0.000 2.150 44 E HA -0.127 4.223 4.350 0.000 0.000 0.193 44 E C 1.810 178.428 176.600 0.030 0.000 0.985 44 E CA 0.572 56.963 56.400 -0.015 0.000 0.814 44 E CB -1.167 28.521 29.700 -0.019 0.000 0.752 44 E HN 0.133 nan 8.360 nan 0.000 0.466 45 L N 0.246 121.499 121.223 0.050 0.000 2.017 45 L HA -0.129 4.211 4.340 0.000 0.000 0.208 45 L C 1.864 178.800 176.870 0.109 0.000 1.073 45 L CA 1.620 56.511 54.840 0.085 0.000 0.745 45 L CB -0.382 41.742 42.059 0.110 0.000 0.894 45 L HN 0.153 nan 8.230 nan 0.000 0.432 46 L N -0.620 120.675 121.223 0.119 0.000 2.046 46 L HA -0.224 4.116 4.340 0.000 0.000 0.208 46 L C 2.560 179.510 176.870 0.133 0.000 1.077 46 L CA 1.577 56.512 54.840 0.158 0.000 0.747 46 L CB -0.544 41.662 42.059 0.245 0.000 0.896 46 L HN 0.364 nan 8.230 nan 0.000 0.432 47 E N -0.348 119.910 120.200 0.098 0.000 2.033 47 E HA -0.244 4.106 4.350 0.000 0.000 0.199 47 E C 2.358 178.994 176.600 0.060 0.000 1.011 47 E CA 1.208 57.649 56.400 0.068 0.000 0.815 47 E CB -0.049 29.674 29.700 0.039 0.000 0.755 47 E HN 0.310 nan 8.360 nan 0.000 0.451 48 R N 0.400 120.933 120.500 0.055 0.000 2.105 48 R HA -0.124 4.216 4.340 0.000 0.000 0.239 48 R C 2.499 178.832 176.300 0.055 0.000 1.135 48 R CA 0.816 56.944 56.100 0.047 0.000 0.967 48 R CB -0.666 29.659 30.300 0.041 0.000 0.861 48 R HN 0.282 nan 8.270 nan 0.000 0.442 49 L N 0.317 121.587 121.223 0.079 0.000 2.012 49 L HA -0.189 4.151 4.340 0.000 0.000 0.210 49 L C 2.713 179.621 176.870 0.064 0.000 1.073 49 L CA 1.454 56.343 54.840 0.082 0.000 0.748 49 L CB -0.680 41.459 42.059 0.134 0.000 0.891 49 L HN 0.175 nan 8.230 nan 0.000 0.431 50 A N -0.072 122.791 122.820 0.071 0.000 1.892 50 A HA -0.233 4.087 4.320 0.000 0.000 0.218 50 A C 2.454 180.063 177.584 0.041 0.000 1.188 50 A CA 2.069 54.140 52.037 0.058 0.000 0.631 50 A CB -0.656 18.383 19.000 0.065 0.000 0.822 50 A HN 0.317 nan 8.150 nan 0.000 0.447 51 R N -1.151 119.372 120.500 0.039 0.000 2.237 51 R HA 0.180 4.520 4.340 0.000 0.000 0.219 51 R C 1.944 178.257 176.300 0.022 0.000 1.080 51 R CA 1.001 57.118 56.100 0.028 0.000 0.995 51 R CB -1.214 29.101 30.300 0.025 0.000 0.875 51 R HN 0.760 nan 8.270 nan 0.000 0.462 52 A N -1.693 121.141 122.820 0.023 0.000 2.390 52 A HA 0.632 4.952 4.320 0.000 0.000 0.232 52 A C 1.294 178.884 177.584 0.010 0.000 1.233 52 A CA 0.630 52.677 52.037 0.015 0.000 0.907 52 A CB 0.416 19.426 19.000 0.016 0.000 0.967 52 A HN 0.537 nan 8.150 nan 0.000 0.512 53 G N -0.652 108.156 108.800 0.013 0.000 2.010 53 G HA2 0.193 4.153 3.960 0.000 0.000 0.088 53 G HA3 0.193 4.153 3.960 0.000 0.000 0.088 53 G C -0.594 174.313 174.900 0.012 0.000 1.216 53 G CA -0.129 44.975 45.100 0.007 0.000 1.074 53 G HN 0.229 nan 8.290 nan 0.000 0.300 54 K N 0.633 121.040 120.400 0.011 0.000 2.616 54 K HA 0.632 4.952 4.320 0.000 0.000 0.255 54 K C -0.462 176.136 176.600 -0.004 0.000 0.995 54 K CA -0.129 56.157 56.287 -0.001 0.000 0.860 54 K CB 2.247 34.749 32.500 0.003 0.000 1.264 54 K HN 0.800 nan 8.250 nan 0.000 0.451 55 A N 1.933 124.734 122.820 -0.032 0.000 2.407 55 A HA 0.666 4.986 4.320 0.000 0.000 0.248 55 A C -0.420 177.111 177.584 -0.088 0.000 1.082 55 A CA -0.067 51.932 52.037 -0.063 0.000 0.785 55 A CB 0.540 19.481 19.000 -0.098 0.000 1.020 55 A HN 0.671 nan 8.150 nan 0.000 0.489 56 A N 2.166 124.920 122.820 -0.110 0.000 2.343 56 A HA 0.700 5.020 4.320 0.000 0.000 0.308 56 A C -0.674 176.662 177.584 -0.414 0.000 1.092 56 A CA -0.388 51.544 52.037 -0.176 0.000 0.751 56 A CB 0.730 19.730 19.000 -0.001 0.000 1.203 56 A HN 0.806 nan 8.150 nan 0.000 0.452 57 L N 1.123 122.013 121.223 -0.555 0.000 2.350 57 L HA 0.721 5.061 4.340 0.000 0.000 0.260 57 L C -1.410 175.041 176.870 -0.698 0.000 1.015 57 L CA -0.634 53.889 54.840 -0.528 0.000 0.821 57 L CB 2.309 44.186 42.059 -0.303 0.000 1.370 57 L HN 0.698 nan 8.230 nan 0.000 0.416 58 F N 0.673 120.729 119.950 0.176 0.000 2.507 58 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 58 F C -0.310 175.624 175.800 0.224 0.000 1.116 58 F CA -0.891 57.233 58.000 0.207 0.000 0.930 58 F CB 2.022 41.147 39.000 0.208 0.000 1.146 58 F HN -0.123 nan 8.300 nan 0.000 0.447 59 V N 2.249 122.335 119.914 0.287 0.000 2.409 59 V HA 0.542 4.662 4.120 0.000 0.000 0.290 59 V C -0.592 175.558 176.094 0.093 0.000 1.017 59 V CA -0.499 61.904 62.300 0.172 0.000 0.841 59 V CB 1.489 33.339 31.823 0.045 0.000 1.003 59 V HN 0.779 nan 8.190 nan 0.000 0.426 60 S N 3.262 119.023 115.700 0.101 0.000 2.521 60 S HA 0.452 4.922 4.470 0.000 0.000 0.295 60 S C 0.608 175.216 174.600 0.013 0.000 1.098 60 S CA -0.685 57.545 58.200 0.050 0.000 0.999 60 S CB 1.438 64.694 63.200 0.092 0.000 1.034 60 S HN 0.660 nan 8.310 nan 0.000 0.483 61 N N 3.009 121.696 118.700 -0.021 0.000 2.521 61 N HA 0.017 4.757 4.740 0.000 0.000 0.188 61 N C 0.148 175.649 175.510 -0.014 0.000 1.146 61 N CA 0.146 53.188 53.050 -0.012 0.000 0.893 61 N CB -0.429 38.055 38.487 -0.004 0.000 0.975 61 N HN 0.578 nan 8.380 nan 0.000 0.451 62 N N 1.033 119.714 118.700 -0.031 0.000 2.411 62 N HA -0.063 4.677 4.740 0.000 0.000 0.261 62 N C 0.325 175.831 175.510 -0.007 0.000 1.248 62 N CA 0.508 53.521 53.050 -0.061 0.000 0.885 62 N CB 0.512 38.970 38.487 -0.049 0.000 1.062 62 N HN 0.121 nan 8.380 nan 0.000 0.471 63 S N 2.550 118.250 115.700 -0.001 0.000 2.846 63 S HA 0.205 4.675 4.470 0.000 0.000 0.249 63 S C 1.114 175.758 174.600 0.073 0.000 1.028 63 S CA -0.588 57.645 58.200 0.055 0.000 1.043 63 S CB 0.411 63.667 63.200 0.093 0.000 0.990 63 S HN 0.679 nan 8.310 nan 0.000 0.564 64 R N 1.021 121.538 120.500 0.027 0.000 2.206 64 R HA 0.329 4.669 4.340 0.000 0.000 0.198 64 R C -0.064 176.261 176.300 0.041 0.000 0.986 64 R CA 0.246 56.381 56.100 0.057 0.000 1.029 64 R CB 0.292 30.570 30.300 -0.037 0.000 0.966 64 R HN 0.124 nan 8.270 nan 0.000 0.487 65 R N -0.233 120.278 120.500 0.017 0.000 2.725 65 R HA 0.426 4.766 4.340 0.000 0.000 0.277 65 R C -1.086 175.226 176.300 0.020 0.000 0.987 65 R CA -0.629 55.481 56.100 0.016 0.000 0.901 65 R CB 1.755 32.054 30.300 -0.001 0.000 1.207 65 R HN 0.147 nan 8.270 nan 0.000 0.463 66 A N 1.383 124.214 122.820 0.018 0.000 2.346 66 A HA 0.196 4.516 4.320 0.000 0.000 0.252 66 A C 1.409 179.000 177.584 0.012 0.000 1.089 66 A CA -0.041 52.005 52.037 0.016 0.000 0.797 66 A CB 0.368 19.375 19.000 0.012 0.000 1.047 66 A HN 0.825 nan 8.150 nan 0.000 0.494 67 R N 0.279 120.783 120.500 0.006 0.000 2.091 67 R HA -0.099 4.241 4.340 0.000 0.000 0.238 67 R C -0.984 175.314 176.300 -0.003 0.000 1.136 67 R CA 2.140 58.239 56.100 -0.001 0.000 0.959 67 R CB -1.177 29.106 30.300 -0.030 0.000 0.856 67 R HN 0.601 nan 8.270 nan 0.000 0.437 68 P HA -0.137 nan 4.420 nan 0.000 0.216 68 P C 0.409 177.709 177.300 0.000 0.000 1.150 68 P CA 1.419 64.514 63.100 -0.008 0.000 0.843 68 P CB 0.090 31.785 31.700 -0.009 0.000 0.787 69 E N -1.000 119.201 120.200 0.002 0.000 2.112 69 E HA -0.024 4.326 4.350 0.000 0.000 0.190 69 E C 1.995 178.597 176.600 0.004 0.000 0.979 69 E CA 0.643 57.041 56.400 -0.002 0.000 0.814 69 E CB -0.982 28.715 29.700 -0.006 0.000 0.762 69 E HN 0.184 nan 8.360 nan 0.000 0.460 70 L N 0.265 121.503 121.223 0.025 0.000 2.083 70 L HA -0.149 4.191 4.340 0.000 0.000 0.209 70 L C 2.348 179.307 176.870 0.149 0.000 1.083 70 L CA 1.063 55.941 54.840 0.063 0.000 0.752 70 L CB -0.543 41.569 42.059 0.089 0.000 0.899 70 L HN 0.158 nan 8.230 nan 0.000 0.433 71 A N 0.149 123.041 122.820 0.121 0.000 1.986 71 A HA -0.203 4.117 4.320 0.000 0.000 0.220 71 A C 2.240 179.920 177.584 0.159 0.000 1.171 71 A CA 1.466 53.582 52.037 0.132 0.000 0.640 71 A CB -0.703 18.292 19.000 -0.007 0.000 0.811 71 A HN 0.406 nan 8.150 nan 0.000 0.451 72 L N -1.518 119.742 121.223 0.062 0.000 2.131 72 L HA -0.166 4.174 4.340 0.000 0.000 0.210 72 L C 2.738 179.586 176.870 -0.037 0.000 1.092 72 L CA 1.542 56.389 54.840 0.011 0.000 0.759 72 L CB -0.426 41.618 42.059 -0.026 0.000 0.903 72 L HN 0.442 nan 8.230 nan 0.000 0.435 73 R N -0.253 120.177 120.500 -0.116 0.000 2.096 73 R HA -0.164 4.176 4.340 0.000 0.000 0.235 73 R C 2.239 178.266 176.300 -0.454 0.000 1.127 73 R CA 1.425 57.274 56.100 -0.418 0.000 0.968 73 R CB -0.186 29.711 30.300 -0.672 0.000 0.861 73 R HN 0.140 nan 8.270 nan 0.000 0.440 74 F N 0.246 120.069 119.950 -0.212 0.000 2.046 74 F HA -0.199 4.328 4.527 0.000 0.000 0.297 74 F C 2.604 178.467 175.800 0.105 0.000 1.123 74 F CA 1.475 59.467 58.000 -0.013 0.000 1.199 74 F CB -0.769 38.190 39.000 -0.067 0.000 0.972 74 F HN 0.129 nan 8.300 nan 0.000 0.474 75 A N 0.459 123.411 122.820 0.220 0.000 1.873 75 A HA -0.301 4.019 4.320 0.000 0.000 0.218 75 A C 2.242 179.858 177.584 0.054 0.000 1.193 75 A CA 2.307 54.415 52.037 0.118 0.000 0.629 75 A CB -1.108 17.930 19.000 0.063 0.000 0.826 75 A HN 0.423 nan 8.150 nan 0.000 0.447 76 R N -0.237 120.256 120.500 -0.012 0.000 2.117 76 R HA -0.075 4.265 4.340 0.000 0.000 0.243 76 R C 1.137 177.400 176.300 -0.061 0.000 1.143 76 R CA 1.871 57.933 56.100 -0.063 0.000 0.968 76 R CB -0.409 29.817 30.300 -0.122 0.000 0.863 76 R HN 0.483 nan 8.270 nan 0.000 0.444 77 L N 0.160 121.360 121.223 -0.038 0.000 2.685 77 L HA 0.302 4.642 4.340 0.000 0.000 0.233 77 L C 0.693 177.612 176.870 0.082 0.000 1.173 77 L CA 0.331 55.193 54.840 0.036 0.000 0.961 77 L CB 0.646 42.708 42.059 0.005 0.000 1.217 77 L HN 0.673 nan 8.230 nan 0.000 0.478 78 G N -0.002 108.817 108.800 0.033 0.000 2.132 78 G HA2 -0.295 3.665 3.960 0.000 0.000 0.228 78 G HA3 -0.295 3.665 3.960 0.000 0.000 0.228 78 G C -0.099 174.675 174.900 -0.210 0.000 1.000 78 G CA -0.470 44.565 45.100 -0.109 0.000 0.693 78 G HN 0.248 nan 8.290 nan 0.000 0.515 79 F N 1.672 121.670 119.950 0.080 0.000 2.291 79 F HA 0.578 5.105 4.527 0.000 0.000 0.368 79 F C 1.204 177.063 175.800 0.099 0.000 1.085 79 F CA -0.186 57.888 58.000 0.122 0.000 1.165 79 F CB 1.228 40.375 39.000 0.246 0.000 1.429 79 F HN 0.244 nan 8.300 nan 0.000 0.503 80 G N 0.201 109.097 108.800 0.160 0.000 2.522 80 G HA2 0.460 4.420 3.960 0.000 0.000 0.304 80 G HA3 0.460 4.420 3.960 0.000 0.000 0.304 80 G C 0.785 175.744 174.900 0.098 0.000 1.210 80 G CA -0.249 44.914 45.100 0.105 0.000 0.960 80 G HN 1.028 nan 8.290 nan 0.000 0.497 81 G N -1.684 107.153 108.800 0.062 0.000 2.148 81 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 81 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 81 G C 0.225 175.152 174.900 0.046 0.000 0.981 81 G CA 0.528 45.659 45.100 0.052 0.000 0.670 81 G HN 0.655 nan 8.290 nan 0.000 0.528 82 L N 0.140 121.375 121.223 0.021 0.000 2.325 82 L HA 0.660 5.000 4.340 0.000 0.000 0.279 82 L C 0.943 177.777 176.870 -0.060 0.000 1.054 82 L CA -1.012 53.807 54.840 -0.034 0.000 0.804 82 L CB 1.203 43.155 42.059 -0.179 0.000 1.200 82 L HN 0.087 nan 8.230 nan 0.000 0.436 83 R N 1.425 121.901 120.500 -0.040 0.000 2.474 83 R HA 0.458 4.798 4.340 0.000 0.000 0.295 83 R C 0.804 177.061 176.300 -0.071 0.000 0.980 83 R CA -0.416 55.666 56.100 -0.031 0.000 0.934 83 R CB 1.538 31.850 30.300 0.021 0.000 1.101 83 R HN 0.805 nan 8.270 nan 0.000 0.469 84 A N 2.787 125.561 122.820 -0.077 0.000 1.997 84 A HA -0.276 4.044 4.320 0.000 0.000 0.221 84 A C 1.824 179.340 177.584 -0.113 0.000 1.172 84 A CA 2.089 54.064 52.037 -0.103 0.000 0.645 84 A CB -0.578 18.378 19.000 -0.073 0.000 0.813 84 A HN 0.942 nan 8.150 nan 0.000 0.454 85 E N -0.347 119.823 120.200 -0.051 0.000 2.409 85 E HA -0.213 4.137 4.350 0.000 0.000 0.198 85 E C 1.588 178.213 176.600 0.042 0.000 1.024 85 E CA 1.157 57.548 56.400 -0.015 0.000 0.861 85 E CB -0.331 29.425 29.700 0.093 0.000 0.788 85 E HN 0.789 nan 8.360 nan 0.000 0.521 86 Q N 0.127 119.938 119.800 0.020 0.000 2.451 86 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 86 Q C -0.159 175.898 176.000 0.096 0.000 0.947 86 Q CA -0.034 55.804 55.803 0.058 0.000 0.937 86 Q CB 0.340 29.154 28.738 0.125 0.000 1.025 86 Q HN 0.225 nan 8.270 nan 0.000 0.511 87 L N 0.415 121.564 121.223 -0.124 0.000 2.287 87 L HA 0.419 4.760 4.340 0.000 0.000 0.287 87 L C -1.415 175.262 176.870 -0.322 0.000 1.022 87 L CA -0.276 54.536 54.840 -0.047 0.000 0.814 87 L CB 0.572 42.590 42.059 -0.068 0.000 1.217 87 L HN -0.144 nan 8.230 nan 0.000 0.420 88 F N 3.632 123.662 119.950 0.133 0.000 2.449 88 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 88 F C 0.382 176.231 175.800 0.083 0.000 1.127 88 F CA -0.397 57.660 58.000 0.095 0.000 0.975 88 F CB 2.042 41.086 39.000 0.073 0.000 1.146 88 F HN 0.574 nan 8.300 nan 0.000 0.444 89 S N 0.070 115.884 115.700 0.190 0.000 2.607 89 S HA 0.378 4.848 4.470 0.000 0.000 0.303 89 S C 0.849 175.526 174.600 0.129 0.000 1.086 89 S CA -0.083 58.196 58.200 0.132 0.000 0.995 89 S CB 1.573 64.826 63.200 0.088 0.000 1.084 89 S HN 0.648 nan 8.310 nan 0.000 0.507 90 S N 1.182 116.937 115.700 0.093 0.000 2.419 90 S HA -0.070 4.400 4.470 0.000 0.000 0.233 90 S C 1.939 176.601 174.600 0.103 0.000 1.016 90 S CA 0.784 59.043 58.200 0.098 0.000 0.974 90 S CB -1.145 62.096 63.200 0.069 0.000 0.786 90 S HN 1.140 nan 8.310 nan 0.000 0.492 91 A N 2.251 125.122 122.820 0.085 0.000 1.845 91 A HA 0.063 4.383 4.320 0.000 0.000 0.215 91 A C 2.260 179.894 177.584 0.084 0.000 1.195 91 A CA 1.610 53.692 52.037 0.075 0.000 0.616 91 A CB -1.117 17.918 19.000 0.059 0.000 0.832 91 A HN 0.557 nan 8.150 nan 0.000 0.443 92 L N -0.146 121.131 121.223 0.089 0.000 2.012 92 L HA -0.222 4.118 4.340 0.000 0.000 0.210 92 L C 2.461 179.419 176.870 0.146 0.000 1.073 92 L CA 2.537 57.435 54.840 0.096 0.000 0.748 92 L CB -0.638 41.467 42.059 0.077 0.000 0.891 92 L HN 0.486 nan 8.230 nan 0.000 0.431 93 C N -0.656 118.760 119.300 0.194 0.000 2.450 93 C HA 0.042 4.502 4.460 0.000 0.000 0.279 93 C C 2.987 178.146 174.990 0.282 0.000 1.335 93 C CA 0.335 59.519 59.018 0.277 0.000 1.749 93 C CB -1.602 26.320 27.740 0.302 0.000 1.963 93 C HN 0.720 nan 8.230 nan 0.000 0.501 94 A N 0.893 123.816 122.820 0.171 0.000 1.902 94 A HA 0.058 4.378 4.320 0.000 0.000 0.217 94 A C 2.382 180.012 177.584 0.078 0.000 1.181 94 A CA 2.002 54.097 52.037 0.097 0.000 0.623 94 A CB -0.854 18.189 19.000 0.070 0.000 0.818 94 A HN 0.550 nan 8.150 nan 0.000 0.443 95 A N -0.126 122.746 122.820 0.087 0.000 1.902 95 A HA -0.171 4.149 4.320 0.000 0.000 0.217 95 A C 2.250 179.883 177.584 0.082 0.000 1.181 95 A CA 1.604 53.681 52.037 0.068 0.000 0.623 95 A CB -0.433 18.604 19.000 0.061 0.000 0.818 95 A HN 0.568 nan 8.150 nan 0.000 0.443 96 R N -0.996 119.581 120.500 0.128 0.000 2.075 96 R HA 0.013 4.353 4.340 0.000 0.000 0.232 96 R C 2.216 178.612 176.300 0.160 0.000 1.126 96 R CA 1.272 57.463 56.100 0.153 0.000 0.963 96 R CB -0.529 29.888 30.300 0.195 0.000 0.858 96 R HN 0.559 nan 8.270 nan 0.000 0.435 97 L N 1.046 122.361 121.223 0.153 0.000 2.046 97 L HA -0.182 4.158 4.340 0.000 0.000 0.208 97 L C 2.032 178.881 176.870 -0.034 0.000 1.077 97 L CA 1.455 56.270 54.840 -0.041 0.000 0.747 97 L CB -0.155 41.657 42.059 -0.412 0.000 0.896 97 L HN 0.160 nan 8.230 nan 0.000 0.432 98 L N -0.544 120.674 121.223 -0.009 0.000 2.017 98 L HA -0.231 4.109 4.340 0.000 0.000 0.208 98 L C 2.805 179.683 176.870 0.012 0.000 1.073 98 L CA 1.405 56.243 54.840 -0.003 0.000 0.745 98 L CB -0.545 41.518 42.059 0.007 0.000 0.894 98 L HN 0.282 nan 8.230 nan 0.000 0.432 99 R N 0.500 121.018 120.500 0.029 0.000 2.091 99 R HA -0.210 4.130 4.340 0.000 0.000 0.238 99 R C 2.194 178.513 176.300 0.033 0.000 1.136 99 R CA 1.738 57.857 56.100 0.032 0.000 0.959 99 R CB -0.372 29.953 30.300 0.043 0.000 0.856 99 R HN 0.403 nan 8.270 nan 0.000 0.437 100 Q N -0.928 118.898 119.800 0.044 0.000 2.297 100 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 100 Q C 1.658 177.672 176.000 0.024 0.000 0.962 100 Q CA 1.405 57.235 55.803 0.045 0.000 0.879 100 Q CB 0.204 28.990 28.738 0.079 0.000 0.947 100 Q HN 0.335 nan 8.270 nan 0.000 0.462 101 R N -0.706 119.799 120.500 0.007 0.000 2.492 101 R HA 0.225 4.565 4.340 0.000 0.000 0.219 101 R C 0.158 176.457 176.300 -0.002 0.000 0.886 101 R CA -0.111 55.987 56.100 -0.004 0.000 1.003 101 R CB 0.511 30.794 30.300 -0.028 0.000 1.345 101 R HN 0.058 nan 8.270 nan 0.000 0.631 102 L N 3.745 124.967 121.223 -0.001 0.000 4.035 102 L HA -0.151 4.189 4.340 0.000 0.000 0.490 102 L C -1.569 175.304 176.870 0.005 0.000 1.163 102 L CA -0.500 54.343 54.840 0.004 0.000 0.680 102 L CB -0.871 41.191 42.059 0.005 0.000 1.409 102 L HN 0.094 nan 8.230 nan 0.000 0.786 103 P HA -0.036 nan 4.420 nan 0.000 0.239 103 P C 1.124 178.427 177.300 0.006 0.000 1.184 103 P CA 1.060 64.163 63.100 0.005 0.000 0.760 103 P CB 0.177 31.880 31.700 0.005 0.000 0.884 104 G N 1.933 110.736 108.800 0.005 0.000 2.562 104 G HA2 0.390 4.350 3.960 0.000 0.000 0.275 104 G HA3 0.390 4.350 3.960 0.000 0.000 0.275 104 G C -2.449 172.455 174.900 0.006 0.000 1.196 104 G CA -1.291 43.813 45.100 0.005 0.000 0.908 104 G HN 0.005 nan 8.290 nan 0.000 0.524 105 P HA 0.061 nan 4.420 nan 0.000 0.267 105 P C -2.047 175.256 177.300 0.006 0.000 1.201 105 P CA -0.922 62.181 63.100 0.006 0.000 0.775 105 P CB 0.867 32.570 31.700 0.005 0.000 0.854 106 P HA -0.074 nan 4.420 nan 0.000 0.217 106 P C 0.351 177.655 177.300 0.006 0.000 1.150 106 P CA 1.704 64.808 63.100 0.006 0.000 0.832 106 P CB 0.243 31.947 31.700 0.006 0.000 0.787 107 D N -0.354 120.049 120.400 0.005 0.000 2.440 107 D HA 0.454 5.094 4.640 0.000 0.000 0.252 107 D C -1.336 174.967 176.300 0.005 0.000 1.180 107 D CA -0.464 53.539 54.000 0.005 0.000 0.894 107 D CB 1.054 41.857 40.800 0.005 0.000 1.111 107 D HN -0.129 nan 8.370 nan 0.000 0.544 108 A N 4.354 127.177 122.820 0.005 0.000 2.385 108 A HA 0.574 4.894 4.320 0.000 0.000 0.290 108 A C -2.288 175.299 177.584 0.005 0.000 1.094 108 A CA -1.244 50.796 52.037 0.005 0.000 0.729 108 A CB 1.933 20.936 19.000 0.004 0.000 1.194 108 A HN 0.279 nan 8.150 nan 0.000 0.442 109 P HA 0.074 nan 4.420 nan 0.000 0.233 109 P C 1.157 178.459 177.300 0.004 0.000 1.167 109 P CA 1.508 64.612 63.100 0.005 0.000 0.770 109 P CB 0.606 32.310 31.700 0.007 0.000 0.837 110 G N -0.628 108.173 108.800 0.001 0.000 2.560 110 G HA2 0.525 4.485 3.960 0.000 0.000 0.212 110 G HA3 0.525 4.485 3.960 0.000 0.000 0.212 110 G C -0.328 174.570 174.900 -0.003 0.000 2.038 110 G CA 0.330 45.430 45.100 0.000 0.000 0.728 110 G HN 0.253 nan 8.290 nan 0.000 0.784 111 A N -0.429 122.386 122.820 -0.010 0.000 2.303 111 A HA 0.673 4.993 4.320 0.000 0.000 0.317 111 A C -0.796 176.779 177.584 -0.015 0.000 1.149 111 A CA -0.331 51.699 52.037 -0.012 0.000 0.822 111 A CB 1.552 20.543 19.000 -0.014 0.000 1.131 111 A HN 0.624 nan 8.150 nan 0.000 0.493 112 V N 2.049 121.961 119.914 -0.004 0.000 2.370 112 V HA 0.305 4.425 4.120 0.000 0.000 0.283 112 V C -0.572 175.538 176.094 0.026 0.000 1.023 112 V CA -0.265 62.041 62.300 0.009 0.000 0.857 112 V CB 0.919 32.744 31.823 0.004 0.000 0.985 112 V HN 0.742 nan 8.190 nan 0.000 0.443 113 F N 6.160 126.046 119.950 -0.108 0.000 2.421 113 F HA 0.590 5.117 4.527 0.000 0.000 0.358 113 F C -0.116 175.680 175.800 -0.007 0.000 1.115 113 F CA -0.222 57.727 58.000 -0.084 0.000 1.160 113 F CB 0.978 39.888 39.000 -0.149 0.000 1.123 113 F HN 0.273 nan 8.300 nan 0.000 0.508 114 V N 7.878 127.442 119.914 -0.582 0.000 2.417 114 V HA 0.309 4.429 4.120 0.000 0.000 0.291 114 V C -0.354 175.460 176.094 -0.467 0.000 1.024 114 V CA -0.809 61.279 62.300 -0.353 0.000 0.861 114 V CB 1.506 33.215 31.823 -0.189 0.000 0.985 114 V HN 0.544 nan 8.190 nan 0.000 0.436 115 L N 5.520 126.624 121.223 -0.199 0.000 2.287 115 L HA 0.848 5.188 4.340 0.000 0.000 0.280 115 L C 0.659 177.537 176.870 0.013 0.000 1.055 115 L CA 0.662 55.468 54.840 -0.056 0.000 0.863 115 L CB 0.787 42.932 42.059 0.143 0.000 1.245 115 L HN 0.929 nan 8.230 nan 0.000 0.432 116 G N 1.061 109.861 108.800 0.000 0.000 2.313 116 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 116 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 116 G C -0.916 174.010 174.900 0.043 0.000 1.356 116 G CA -0.223 44.901 45.100 0.040 0.000 0.833 116 G HN 0.614 nan 8.290 nan 0.000 0.552 117 G N -1.268 107.577 108.800 0.076 0.000 2.568 117 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 117 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 117 G C 0.565 175.495 174.900 0.051 0.000 1.347 117 G CA 0.223 45.374 45.100 0.085 0.000 1.039 117 G HN 0.579 nan 8.290 nan 0.000 0.523 118 E N -0.337 119.892 120.200 0.049 0.000 2.077 118 E HA -0.039 4.311 4.350 0.000 0.000 0.193 118 E C 2.557 179.173 176.600 0.026 0.000 0.989 118 E CA 1.546 57.963 56.400 0.028 0.000 0.800 118 E CB -0.439 29.277 29.700 0.027 0.000 0.746 118 E HN 0.477 nan 8.360 nan 0.000 0.452 119 G N 0.558 109.380 108.800 0.036 0.000 2.402 119 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 119 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 119 G C 1.499 176.418 174.900 0.032 0.000 1.162 119 G CA 0.719 45.837 45.100 0.031 0.000 0.777 119 G HN 0.217 nan 8.290 nan 0.000 0.539 120 L N 0.672 121.920 121.223 0.041 0.000 2.017 120 L HA 0.060 4.400 4.340 0.000 0.000 0.208 120 L C 2.878 179.761 176.870 0.022 0.000 1.073 120 L CA 1.707 56.569 54.840 0.038 0.000 0.745 120 L CB -0.602 41.485 42.059 0.047 0.000 0.894 120 L HN 0.134 nan 8.230 nan 0.000 0.432 121 R N -0.592 119.915 120.500 0.012 0.000 2.091 121 R HA -0.137 4.203 4.340 0.000 0.000 0.238 121 R C 2.260 178.563 176.300 0.005 0.000 1.136 121 R CA 1.353 57.453 56.100 -0.001 0.000 0.959 121 R CB -0.705 29.589 30.300 -0.010 0.000 0.856 121 R HN 0.542 nan 8.270 nan 0.000 0.437 122 A N 1.335 124.160 122.820 0.009 0.000 1.902 122 A HA -0.187 4.133 4.320 0.000 0.000 0.217 122 A C 1.934 179.524 177.584 0.011 0.000 1.181 122 A CA 1.337 53.379 52.037 0.008 0.000 0.623 122 A CB -0.280 18.726 19.000 0.009 0.000 0.818 122 A HN 0.201 nan 8.150 nan 0.000 0.443 123 E N 0.140 120.349 120.200 0.016 0.000 2.058 123 E HA -0.185 4.165 4.350 0.000 0.000 0.194 123 E C 2.112 178.725 176.600 0.022 0.000 0.997 123 E CA 1.261 57.674 56.400 0.021 0.000 0.801 123 E CB -0.509 29.209 29.700 0.030 0.000 0.746 123 E HN 0.691 nan 8.360 nan 0.000 0.450 124 L N 0.460 121.695 121.223 0.020 0.000 2.012 124 L HA -0.201 4.139 4.340 0.000 0.000 0.210 124 L C 2.726 179.604 176.870 0.013 0.000 1.073 124 L CA 1.387 56.237 54.840 0.017 0.000 0.748 124 L CB -0.492 41.573 42.059 0.010 0.000 0.891 124 L HN 0.055 nan 8.230 nan 0.000 0.431 125 R N 0.044 120.549 120.500 0.008 0.000 2.096 125 R HA -0.130 4.210 4.340 0.000 0.000 0.235 125 R C 2.362 178.667 176.300 0.008 0.000 1.127 125 R CA 1.313 57.417 56.100 0.006 0.000 0.968 125 R CB -0.508 29.794 30.300 0.003 0.000 0.861 125 R HN 0.372 nan 8.270 nan 0.000 0.440 126 A N 1.079 123.904 122.820 0.009 0.000 2.067 126 A HA 0.016 4.336 4.320 0.000 0.000 0.219 126 A C 2.099 179.691 177.584 0.012 0.000 1.158 126 A CA 1.360 53.402 52.037 0.009 0.000 0.661 126 A CB -0.218 18.787 19.000 0.007 0.000 0.801 126 A HN 0.360 nan 8.150 nan 0.000 0.452 127 A N -1.659 121.172 122.820 0.018 0.000 2.238 127 A HA 0.425 4.745 4.320 0.000 0.000 0.208 127 A C 1.665 179.260 177.584 0.019 0.000 1.177 127 A CA 1.070 53.121 52.037 0.023 0.000 0.804 127 A CB -0.899 18.122 19.000 0.034 0.000 0.823 127 A HN 1.798 nan 8.150 nan 0.000 0.482 128 G N -1.221 107.587 108.800 0.014 0.000 2.132 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.234 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.234 128 G C -0.005 174.902 174.900 0.011 0.000 0.989 128 G CA 0.242 45.348 45.100 0.011 0.000 0.676 128 G HN 0.431 nan 8.290 nan 0.000 0.522 129 L N 0.219 121.449 121.223 0.011 0.000 2.350 129 L HA 0.527 4.867 4.340 0.000 0.000 0.275 129 L C 1.154 178.027 176.870 0.005 0.000 1.099 129 L CA -0.878 53.967 54.840 0.009 0.000 0.808 129 L CB 1.143 43.208 42.059 0.010 0.000 1.149 129 L HN 0.245 nan 8.230 nan 0.000 0.442 130 R N 3.522 124.024 120.500 0.003 0.000 2.308 130 R HA 0.546 4.886 4.340 0.000 0.000 0.305 130 R C -1.255 175.045 176.300 -0.001 0.000 1.053 130 R CA -0.459 55.642 56.100 0.002 0.000 0.957 130 R CB 0.574 30.875 30.300 0.002 0.000 1.022 130 R HN 0.569 nan 8.270 nan 0.000 0.461 131 L N 4.191 125.412 121.223 -0.003 0.000 2.329 131 L HA 0.413 4.753 4.340 0.000 0.000 0.279 131 L C 1.261 178.132 176.870 0.001 0.000 1.014 131 L CA -0.752 54.082 54.840 -0.010 0.000 0.814 131 L CB 1.845 43.891 42.059 -0.022 0.000 1.257 131 L HN 0.841 nan 8.230 nan 0.000 0.424 132 A N 2.706 125.535 122.820 0.015 0.000 1.948 132 A HA -0.136 4.184 4.320 0.000 0.000 0.220 132 A C 1.977 179.599 177.584 0.064 0.000 1.177 132 A CA 2.060 54.132 52.037 0.058 0.000 0.636 132 A CB -0.826 18.269 19.000 0.158 0.000 0.815 132 A HN 0.998 nan 8.150 nan 0.000 0.449 133 G N -0.907 107.909 108.800 0.026 0.000 2.598 133 G HA2 0.078 4.038 3.960 0.000 0.000 0.215 133 G HA3 0.078 4.038 3.960 0.000 0.000 0.215 133 G C 0.051 174.960 174.900 0.015 0.000 1.131 133 G CA 0.450 45.562 45.100 0.021 0.000 0.785 133 G HN 0.432 nan 8.290 nan 0.000 0.539 134 D N 0.653 121.059 120.400 0.010 0.000 2.312 134 D HA 0.396 5.036 4.640 0.000 0.000 0.248 134 D C -2.093 174.214 176.300 0.011 0.000 1.086 134 D CA -1.422 52.582 54.000 0.006 0.000 0.948 134 D CB 0.691 41.493 40.800 0.002 0.000 1.162 134 D HN -0.069 nan 8.370 nan 0.000 0.446 135 P HA 0.093 nan 4.420 nan 0.000 0.265 135 P C -0.421 176.885 177.300 0.010 0.000 1.193 135 P CA 0.151 63.256 63.100 0.009 0.000 0.765 135 P CB 0.562 32.266 31.700 0.006 0.000 0.823 136 S N 0.879 116.586 115.700 0.011 0.000 2.669 136 S HA 0.632 5.102 4.470 0.000 0.000 0.270 136 S C 0.333 174.938 174.600 0.009 0.000 1.225 136 S CA -0.456 57.750 58.200 0.011 0.000 0.991 136 S CB 0.784 63.992 63.200 0.013 0.000 0.987 136 S HN 0.574 nan 8.310 nan 0.000 0.552 143 P HA 0.210 nan 4.420 nan 0.000 0.268 143 P C 0.016 177.319 177.300 0.005 0.000 1.208 143 P CA -0.240 62.865 63.100 0.008 0.000 0.777 143 P CB 0.449 32.152 31.700 0.004 0.000 0.875 144 R N 1.070 121.571 120.500 0.003 0.000 2.489 144 R HA 0.217 4.557 4.340 0.000 0.000 0.287 144 R C -0.558 175.728 176.300 -0.024 0.000 1.053 144 R CA -0.378 55.722 56.100 0.000 0.000 1.036 144 R CB 0.250 30.553 30.300 0.005 0.000 0.966 144 R HN 0.256 nan 8.270 nan 0.000 0.432 145 V N 6.680 126.559 119.914 -0.058 0.000 2.488 145 V HA 0.146 4.266 4.120 0.000 0.000 0.277 145 V C 1.141 177.200 176.094 -0.057 0.000 1.046 145 V CA 0.216 62.440 62.300 -0.128 0.000 0.986 145 V CB 1.243 32.803 31.823 -0.439 0.000 0.989 145 V HN 0.874 nan 8.190 nan 0.000 0.475 146 R N 2.745 123.225 120.500 -0.032 0.000 2.476 146 R HA 0.573 4.913 4.340 0.000 0.000 0.276 146 R C 0.111 176.413 176.300 0.004 0.000 0.941 146 R CA 0.253 56.349 56.100 -0.007 0.000 1.088 146 R CB 1.214 31.513 30.300 -0.002 0.000 1.216 146 R HN 0.723 nan 8.270 nan 0.000 0.533 147 A N 0.437 123.262 122.820 0.007 0.000 2.589 147 A HA 0.545 4.865 4.320 0.000 0.000 0.296 147 A C -1.251 176.374 177.584 0.069 0.000 1.062 147 A CA -0.488 51.568 52.037 0.031 0.000 0.686 147 A CB 1.875 20.888 19.000 0.022 0.000 1.282 147 A HN -0.048 nan 8.150 nan 0.000 0.404 148 V N 2.066 122.042 119.914 0.104 0.000 2.417 148 V HA 0.575 4.695 4.120 0.000 0.000 0.291 148 V C -0.788 175.381 176.094 0.125 0.000 1.024 148 V CA -0.477 61.936 62.300 0.188 0.000 0.861 148 V CB 1.362 33.323 31.823 0.230 0.000 0.985 148 V HN 0.835 nan 8.190 nan 0.000 0.436 149 L N 6.813 128.099 121.223 0.104 0.000 2.305 149 L HA 0.665 5.005 4.340 0.000 0.000 0.284 149 L C -0.501 176.414 176.870 0.075 0.000 1.013 149 L CA -0.018 54.861 54.840 0.065 0.000 0.819 149 L CB 1.804 43.882 42.059 0.031 0.000 1.227 149 L HN 0.430 nan 8.230 nan 0.000 0.417 150 V N 5.848 125.813 119.914 0.084 0.000 2.350 150 V HA 0.819 4.939 4.120 0.000 0.000 0.276 150 V C 0.704 176.844 176.094 0.076 0.000 1.028 150 V CA 0.075 62.432 62.300 0.095 0.000 0.860 150 V CB 0.408 32.289 31.823 0.097 0.000 0.990 150 V HN 0.938 nan 8.190 nan 0.000 0.453 151 G N 2.440 111.288 108.800 0.079 0.000 3.175 151 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 151 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 151 G C -1.348 173.627 174.900 0.125 0.000 1.352 151 G CA -0.794 44.367 45.100 0.101 0.000 1.037 151 G HN 0.497 nan 8.290 nan 0.000 0.556 152 Y N 1.416 121.740 120.300 0.039 0.000 2.624 152 Y HA 0.373 4.923 4.550 0.000 0.000 0.354 152 Y C -0.450 175.480 175.900 0.050 0.000 1.051 152 Y CA -0.454 57.670 58.100 0.040 0.000 1.377 152 Y CB 0.537 39.016 38.460 0.032 0.000 1.168 152 Y HN 0.264 nan 8.280 nan 0.000 0.525 153 D N 5.432 125.669 120.400 -0.272 0.000 2.464 153 D HA 0.132 4.772 4.640 0.000 0.000 0.243 153 D C 0.340 176.493 176.300 -0.245 0.000 1.104 153 D CA -0.230 53.696 54.000 -0.124 0.000 0.883 153 D CB 0.728 41.581 40.800 0.089 0.000 1.050 153 D HN 0.732 nan 8.370 nan 0.000 0.524 154 E N 1.341 121.349 120.200 -0.320 0.000 2.409 154 E HA -0.128 4.222 4.350 0.000 0.000 0.198 154 E C 0.130 176.451 176.600 -0.465 0.000 1.024 154 E CA 0.674 56.837 56.400 -0.396 0.000 0.861 154 E CB 0.172 29.660 29.700 -0.354 0.000 0.788 154 E HN 0.606 nan 8.360 nan 0.000 0.521 155 H N -1.164 117.916 119.070 0.018 0.000 2.469 155 H HA 0.138 4.694 4.556 0.000 0.000 0.286 155 H C -0.435 174.941 175.328 0.079 0.000 1.106 155 H CA -0.630 55.445 56.048 0.044 0.000 1.055 155 H CB -0.062 29.714 29.762 0.023 0.000 1.618 155 H HN 0.007 nan 8.280 nan 0.000 0.559 156 F N 2.916 122.872 119.950 0.009 0.000 2.629 156 F HA 0.120 4.647 4.527 0.000 0.000 0.369 156 F C 0.617 176.453 175.800 0.059 0.000 1.125 156 F CA 0.340 58.353 58.000 0.022 0.000 1.330 156 F CB 0.488 39.475 39.000 -0.021 0.000 1.071 156 F HN 0.153 nan 8.300 nan 0.000 0.595 157 S N 5.257 120.661 115.700 -0.494 0.000 2.570 157 S HA 0.301 4.771 4.470 0.000 0.000 0.270 157 S C 0.225 174.601 174.600 -0.373 0.000 1.149 157 S CA -0.813 57.248 58.200 -0.232 0.000 0.837 157 S CB 0.687 63.852 63.200 -0.057 0.000 1.124 157 S HN 0.732 nan 8.310 nan 0.000 0.465 158 F N 2.036 121.863 119.950 -0.205 0.000 2.120 158 F HA -0.052 4.475 4.527 0.000 0.000 0.300 158 F C 2.511 178.221 175.800 -0.151 0.000 1.095 158 F CA 2.445 60.358 58.000 -0.144 0.000 1.249 158 F CB -0.706 38.264 39.000 -0.049 0.000 0.995 158 F HN 0.858 nan 8.300 nan 0.000 0.480 159 A N 0.083 122.941 122.820 0.064 0.000 1.883 159 A HA -0.244 4.076 4.320 0.000 0.000 0.217 159 A C 2.224 179.742 177.584 -0.109 0.000 1.186 159 A CA 2.072 54.111 52.037 0.003 0.000 0.624 159 A CB -0.704 18.325 19.000 0.048 0.000 0.822 159 A HN 0.476 nan 8.150 nan 0.000 0.444 160 K N -0.950 119.367 120.400 -0.138 0.000 2.097 160 K HA -0.076 4.244 4.320 0.000 0.000 0.205 160 K C 1.914 178.432 176.600 -0.137 0.000 1.050 160 K CA 1.216 57.472 56.287 -0.052 0.000 0.938 160 K CB -0.357 32.091 32.500 -0.088 0.000 0.718 160 K HN 0.384 nan 8.250 nan 0.000 0.442 161 L N 1.766 122.749 121.223 -0.399 0.000 2.012 161 L HA -0.198 4.142 4.340 0.000 0.000 0.210 161 L C 2.364 179.053 176.870 -0.302 0.000 1.073 161 L CA 1.725 56.369 54.840 -0.326 0.000 0.748 161 L CB -0.428 41.386 42.059 -0.409 0.000 0.891 161 L HN 0.055 nan 8.230 nan 0.000 0.431 162 R N -0.550 119.695 120.500 -0.425 0.000 2.073 162 R HA -0.238 4.102 4.340 0.000 0.000 0.234 162 R C 2.365 178.487 176.300 -0.296 0.000 1.134 162 R CA 1.899 57.780 56.100 -0.365 0.000 0.952 162 R CB -0.347 29.750 30.300 -0.339 0.000 0.850 162 R HN 0.639 nan 8.270 nan 0.000 0.433 163 E N -0.162 119.857 120.200 -0.300 0.000 2.051 163 E HA -0.207 4.143 4.350 0.000 0.000 0.192 163 E C 1.812 178.019 176.600 -0.655 0.000 0.991 163 E CA 1.309 57.425 56.400 -0.475 0.000 0.799 163 E CB -0.166 29.294 29.700 -0.401 0.000 0.748 163 E HN 0.468 nan 8.360 nan 0.000 0.449 164 A N 0.508 123.078 122.820 -0.417 0.000 1.892 164 A HA -0.258 4.062 4.320 0.000 0.000 0.218 164 A C 2.489 179.981 177.584 -0.153 0.000 1.188 164 A CA 1.712 53.634 52.037 -0.191 0.000 0.631 164 A CB -1.082 17.994 19.000 0.127 0.000 0.822 164 A HN 0.568 nan 8.150 nan 0.000 0.447 165 C N -1.236 117.963 119.300 -0.169 0.000 2.435 165 C HA 0.138 4.598 4.460 0.000 0.000 0.279 165 C C 3.294 178.186 174.990 -0.164 0.000 1.321 165 C CA 0.471 59.411 59.018 -0.129 0.000 1.752 165 C CB -1.412 26.254 27.740 -0.124 0.000 1.959 165 C HN 0.714 nan 8.230 nan 0.000 0.500 166 A N 0.516 123.169 122.820 -0.278 0.000 1.883 166 A HA -0.224 4.096 4.320 0.000 0.000 0.217 166 A C 1.944 179.362 177.584 -0.277 0.000 1.186 166 A CA 1.779 53.631 52.037 -0.308 0.000 0.624 166 A CB -0.900 17.837 19.000 -0.437 0.000 0.822 166 A HN 0.714 nan 8.150 nan 0.000 0.444 167 H N -0.239 118.720 119.070 -0.185 0.000 2.387 167 H HA -0.045 4.511 4.556 0.000 0.000 0.299 167 H C 1.895 177.176 175.328 -0.078 0.000 1.099 167 H CA 1.586 57.550 56.048 -0.140 0.000 1.315 167 H CB -0.478 29.174 29.762 -0.185 0.000 1.380 167 H HN 0.433 nan 8.280 nan 0.000 0.513 168 L N 0.601 121.843 121.223 0.032 0.000 2.551 168 L HA -0.053 4.287 4.340 0.000 0.000 0.228 168 L C 2.313 179.184 176.870 0.002 0.000 1.153 168 L CA 0.151 55.005 54.840 0.024 0.000 0.851 168 L CB -0.062 42.009 42.059 0.020 0.000 0.959 168 L HN 0.037 nan 8.230 nan 0.000 0.451 169 R N 0.005 120.494 120.500 -0.019 0.000 2.152 169 R HA -0.092 4.248 4.340 0.000 0.000 0.232 169 R C 0.499 176.795 176.300 -0.006 0.000 1.117 169 R CA 0.586 56.674 56.100 -0.020 0.000 0.981 169 R CB -0.784 29.494 30.300 -0.037 0.000 0.870 169 R HN 0.253 nan 8.270 nan 0.000 0.451 170 D N 1.908 122.311 120.400 0.005 0.000 2.344 170 D HA 0.033 4.673 4.640 0.000 0.000 0.253 170 D C -1.470 174.837 176.300 0.012 0.000 1.255 170 D CA -2.231 51.776 54.000 0.011 0.000 0.894 170 D CB 1.242 42.054 40.800 0.020 0.000 1.067 170 D HN -0.024 nan 8.370 nan 0.000 0.492 171 P HA -0.109 nan 4.420 nan 0.000 0.225 171 P C 0.534 177.841 177.300 0.011 0.000 1.148 171 P CA 0.844 63.949 63.100 0.009 0.000 0.779 171 P CB 0.391 32.095 31.700 0.007 0.000 0.780 172 E N -1.179 119.028 120.200 0.011 0.000 2.435 172 E HA -0.013 4.337 4.350 0.000 0.000 0.195 172 E C 0.625 177.233 176.600 0.013 0.000 1.029 172 E CA -0.160 56.246 56.400 0.011 0.000 0.865 172 E CB -0.153 29.553 29.700 0.009 0.000 0.833 172 E HN 0.177 nan 8.360 nan 0.000 0.510 173 C N 2.214 121.525 119.300 0.018 0.000 2.629 173 C HA 0.181 4.641 4.460 0.000 0.000 0.410 173 C C 0.641 175.645 174.990 0.024 0.000 1.339 173 C CA -0.669 58.362 59.018 0.023 0.000 1.810 173 C CB -1.022 26.739 27.740 0.037 0.000 2.549 173 C HN 0.222 nan 8.230 nan 0.000 0.589 174 L N 5.643 126.879 121.223 0.021 0.000 2.452 174 L HA 0.357 4.697 4.340 0.000 0.000 0.267 174 L C 0.068 176.957 176.870 0.033 0.000 1.188 174 L CA -0.383 54.468 54.840 0.019 0.000 0.821 174 L CB 0.514 42.578 42.059 0.008 0.000 1.102 174 L HN 0.551 nan 8.230 nan 0.000 0.470 175 L N 3.326 124.567 121.223 0.030 0.000 2.319 175 L HA 0.590 4.930 4.340 0.000 0.000 0.281 175 L C -0.721 176.167 176.870 0.029 0.000 1.005 175 L CA -0.166 54.700 54.840 0.043 0.000 0.828 175 L CB 1.651 43.737 42.059 0.045 0.000 1.227 175 L HN 0.226 nan 8.230 nan 0.000 0.415 176 V N 4.211 124.146 119.914 0.035 0.000 2.656 176 V HA 0.916 5.036 4.120 0.000 0.000 0.307 176 V C -0.112 176.003 176.094 0.035 0.000 1.051 176 V CA -0.425 61.886 62.300 0.018 0.000 0.893 176 V CB 1.596 33.419 31.823 0.000 0.000 0.999 176 V HN 0.942 nan 8.190 nan 0.000 0.426 177 A N 1.994 124.832 122.820 0.030 0.000 2.342 177 A HA 0.644 4.964 4.320 0.000 0.000 0.323 177 A C 1.017 178.627 177.584 0.044 0.000 1.125 177 A CA 0.191 52.254 52.037 0.042 0.000 0.785 177 A CB 1.542 20.566 19.000 0.040 0.000 1.221 177 A HN 1.057 nan 8.150 nan 0.000 0.463 178 T N -0.602 113.986 114.554 0.057 0.000 2.788 178 T HA -0.028 4.322 4.350 0.000 0.000 0.268 178 T C 0.427 175.165 174.700 0.062 0.000 1.044 178 T CA 1.675 63.814 62.100 0.065 0.000 1.139 178 T CB -0.534 68.380 68.868 0.077 0.000 0.867 178 T HN 0.901 nan 8.240 nan 0.000 0.454 179 D N -1.105 119.330 120.400 0.059 0.000 2.710 179 D HA 0.191 4.831 4.640 0.000 0.000 0.276 179 D C -0.699 175.624 176.300 0.038 0.000 1.267 179 D CA -0.898 53.130 54.000 0.047 0.000 0.772 179 D CB 1.143 41.973 40.800 0.051 0.000 1.299 179 D HN 0.044 nan 8.370 nan 0.000 0.421 180 R N -0.351 120.159 120.500 0.017 0.000 2.586 180 R HA 0.157 4.497 4.340 0.000 0.000 0.336 180 R C -0.783 175.491 176.300 -0.042 0.000 1.060 180 R CA -0.492 55.606 56.100 -0.003 0.000 1.079 180 R CB 0.263 30.560 30.300 -0.004 0.000 1.317 180 R HN 0.293 nan 8.270 nan 0.000 0.568 181 D N 2.357 122.730 120.400 -0.046 0.000 2.434 181 D HA -0.008 4.632 4.640 0.000 0.000 0.252 181 D C -1.332 174.829 176.300 -0.232 0.000 1.185 181 D CA -1.529 52.365 54.000 -0.178 0.000 0.886 181 D CB 1.265 41.980 40.800 -0.143 0.000 1.148 181 D HN 0.044 nan 8.370 nan 0.000 0.483 182 P HA -0.016 nan 4.420 nan 0.000 0.220 182 P C 0.076 177.355 177.300 -0.034 0.000 1.152 182 P CA 0.837 63.854 63.100 -0.138 0.000 0.812 182 P CB 0.300 31.956 31.700 -0.073 0.000 0.792 183 W N -2.171 118.963 121.300 -0.276 0.000 2.982 183 W HA 0.409 5.069 4.660 0.000 0.000 0.344 183 W C -1.564 174.642 176.519 -0.522 0.000 1.215 183 W CA -0.527 56.666 57.345 -0.252 0.000 1.182 183 W CB 0.172 29.576 29.460 -0.094 0.000 1.437 183 W HN -0.207 nan 8.180 nan 0.000 0.570 184 H N 0.900 120.246 119.070 0.460 0.000 2.771 184 H HA 0.393 4.949 4.556 0.000 0.000 0.361 184 H C -2.466 173.110 175.328 0.413 0.000 1.108 184 H CA -1.609 54.611 56.048 0.287 0.000 1.201 184 H CB 2.844 32.660 29.762 0.091 0.000 1.681 184 H HN -0.132 nan 8.280 nan 0.000 0.534 185 P HA 0.250 nan 4.420 nan 0.000 0.278 185 P C -0.285 177.140 177.300 0.208 0.000 1.238 185 P CA -0.363 62.936 63.100 0.332 0.000 0.794 185 P CB 1.558 33.449 31.700 0.318 0.000 0.955 186 L N 1.112 122.421 121.223 0.143 0.000 2.304 186 L HA 0.314 4.654 4.340 0.000 0.000 0.268 186 L C 2.104 179.019 176.870 0.074 0.000 1.010 186 L CA -0.586 54.312 54.840 0.097 0.000 0.813 186 L CB 1.314 43.422 42.059 0.080 0.000 1.315 186 L HN 0.359 nan 8.230 nan 0.000 0.445 187 S N -0.437 115.296 115.700 0.055 0.000 2.370 187 S HA -0.222 4.248 4.470 0.000 0.000 0.226 187 S C 1.117 175.739 174.600 0.037 0.000 1.033 187 S CA 1.601 59.827 58.200 0.044 0.000 1.011 187 S CB -0.642 62.575 63.200 0.029 0.000 0.852 187 S HN 0.877 nan 8.310 nan 0.000 0.457 188 D N 0.692 121.110 120.400 0.031 0.000 2.378 188 D HA 0.257 4.897 4.640 0.000 0.000 0.227 188 D C 1.446 177.757 176.300 0.020 0.000 1.012 188 D CA 0.757 54.771 54.000 0.022 0.000 0.905 188 D CB -0.801 40.010 40.800 0.018 0.000 0.895 188 D HN 0.706 nan 8.370 nan 0.000 0.532 189 G N -0.414 108.403 108.800 0.027 0.000 2.194 189 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 189 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 189 G C 0.478 175.379 174.900 0.001 0.000 0.987 189 G CA 0.322 45.433 45.100 0.017 0.000 0.635 189 G HN 0.814 nan 8.290 nan 0.000 0.520 190 S N -0.630 115.076 115.700 0.009 0.000 2.655 190 S HA 0.840 5.310 4.470 0.000 0.000 0.265 190 S C 0.130 174.740 174.600 0.017 0.000 1.240 190 S CA -0.221 57.976 58.200 -0.004 0.000 0.986 190 S CB 1.774 64.978 63.200 0.007 0.000 0.985 190 S HN 0.586 nan 8.310 nan 0.000 0.562 191 R N -0.547 119.953 120.500 0.001 0.000 2.686 191 R HA 0.587 4.927 4.340 0.000 0.000 0.283 191 R C -0.945 175.423 176.300 0.113 0.000 0.978 191 R CA -0.464 55.676 56.100 0.065 0.000 0.897 191 R CB 2.151 32.395 30.300 -0.093 0.000 1.192 191 R HN 0.742 nan 8.270 nan 0.000 0.457 192 T N 2.672 117.359 114.554 0.222 0.000 2.867 192 T HA 0.472 4.822 4.350 0.000 0.000 0.282 192 T C -2.446 172.430 174.700 0.294 0.000 1.000 192 T CA -2.468 59.776 62.100 0.240 0.000 1.042 192 T CB 1.130 70.178 68.868 0.299 0.000 0.973 192 T HN 0.198 nan 8.240 nan 0.000 0.465 193 P HA 0.304 nan 4.420 nan 0.000 0.269 193 P C -0.153 177.319 177.300 0.288 0.000 1.209 193 P CA -0.107 63.107 63.100 0.191 0.000 0.776 193 P CB 0.456 32.193 31.700 0.063 0.000 0.876 194 G N 0.353 109.279 108.800 0.210 0.000 2.601 194 G HA2 0.315 4.275 3.960 0.000 0.000 0.317 194 G HA3 0.315 4.275 3.960 0.000 0.000 0.317 194 G C 0.814 175.809 174.900 0.159 0.000 1.246 194 G CA -0.390 44.872 45.100 0.270 0.000 1.012 194 G HN 0.342 nan 8.290 nan 0.000 0.494 195 T N 0.420 115.105 114.554 0.218 0.000 2.803 195 T HA -0.109 4.241 4.350 0.000 0.000 0.269 195 T C 2.523 177.231 174.700 0.013 0.000 1.052 195 T CA 1.774 63.933 62.100 0.097 0.000 1.136 195 T CB -0.444 68.507 68.868 0.138 0.000 0.864 195 T HN 0.647 nan 8.240 nan 0.000 0.467 196 G N 1.598 110.406 108.800 0.012 0.000 2.469 196 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 196 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 196 G C 1.899 176.781 174.900 -0.030 0.000 1.136 196 G CA 1.458 46.550 45.100 -0.013 0.000 0.759 196 G HN 0.656 nan 8.290 nan 0.000 0.562 197 S N 0.392 116.067 115.700 -0.041 0.000 2.387 197 S HA 0.069 4.539 4.470 0.000 0.000 0.226 197 S C 2.337 176.836 174.600 -0.168 0.000 1.026 197 S CA 0.955 59.116 58.200 -0.066 0.000 0.972 197 S CB -0.336 62.840 63.200 -0.040 0.000 0.814 197 S HN 0.310 nan 8.310 nan 0.000 0.477 198 L N 1.285 122.349 121.223 -0.266 0.000 2.109 198 L HA 0.106 4.446 4.340 0.000 0.000 0.207 198 L C 3.212 179.959 176.870 -0.206 0.000 1.086 198 L CA 1.019 55.559 54.840 -0.499 0.000 0.760 198 L CB -0.946 40.747 42.059 -0.611 0.000 0.910 198 L HN 0.449 nan 8.230 nan 0.000 0.437 199 A N 0.492 123.261 122.820 -0.085 0.000 1.933 199 A HA -0.139 4.181 4.320 0.000 0.000 0.218 199 A C 2.575 180.160 177.584 0.002 0.000 1.175 199 A CA 1.677 53.709 52.037 -0.008 0.000 0.628 199 A CB -0.596 18.409 19.000 0.009 0.000 0.814 199 A HN 0.384 nan 8.150 nan 0.000 0.444 200 A N -0.066 122.744 122.820 -0.016 0.000 1.902 200 A HA 0.136 4.456 4.320 0.000 0.000 0.217 200 A C 2.507 180.103 177.584 0.019 0.000 1.181 200 A CA 2.140 54.179 52.037 0.003 0.000 0.623 200 A CB -1.009 17.991 19.000 -0.000 0.000 0.818 200 A HN 1.041 nan 8.150 nan 0.000 0.443 201 A N -0.581 122.246 122.820 0.012 0.000 1.877 201 A HA -0.006 4.314 4.320 0.000 0.000 0.216 201 A C 2.243 179.887 177.584 0.099 0.000 1.186 201 A CA 1.842 53.923 52.037 0.073 0.000 0.620 201 A CB -0.983 18.091 19.000 0.124 0.000 0.822 201 A HN 0.404 nan 8.150 nan 0.000 0.443 202 V N 0.111 120.094 119.914 0.114 0.000 2.295 202 V HA -0.271 3.849 4.120 0.000 0.000 0.246 202 V C 2.418 178.550 176.094 0.064 0.000 1.049 202 V CA 2.296 64.664 62.300 0.113 0.000 1.024 202 V CB -0.908 31.003 31.823 0.147 0.000 0.648 202 V HN 0.630 nan 8.190 nan 0.000 0.447 203 E N -0.119 120.112 120.200 0.051 0.000 2.077 203 E HA -0.194 4.156 4.350 0.000 0.000 0.193 203 E C 2.311 178.930 176.600 0.031 0.000 0.989 203 E CA 1.867 58.289 56.400 0.037 0.000 0.800 203 E CB -0.272 29.447 29.700 0.031 0.000 0.746 203 E HN 0.592 nan 8.360 nan 0.000 0.452 204 T N 0.697 115.271 114.554 0.034 0.000 2.737 204 T HA -0.122 4.228 4.350 0.000 0.000 0.265 204 T C 1.983 176.698 174.700 0.026 0.000 1.038 204 T CA 1.277 63.395 62.100 0.031 0.000 1.144 204 T CB -0.195 68.695 68.868 0.037 0.000 0.866 204 T HN 0.234 nan 8.240 nan 0.000 0.434 205 A N 1.602 124.437 122.820 0.025 0.000 1.968 205 A HA -0.027 4.293 4.320 0.000 0.000 0.217 205 A C 2.457 180.038 177.584 -0.005 0.000 1.169 205 A CA 1.803 53.843 52.037 0.005 0.000 0.638 205 A CB -0.547 18.442 19.000 -0.018 0.000 0.812 205 A HN 0.576 nan 8.150 nan 0.000 0.446 206 S N -2.023 113.678 115.700 0.003 0.000 2.524 206 S HA 0.370 4.840 4.470 0.000 0.000 0.216 206 S C 1.386 175.989 174.600 0.005 0.000 0.987 206 S CA 1.030 59.229 58.200 -0.001 0.000 0.909 206 S CB -0.314 62.891 63.200 0.008 0.000 0.781 206 S HN 1.881 nan 8.310 nan 0.000 0.521 207 G N 1.394 110.201 108.800 0.011 0.000 2.198 207 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 207 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 207 G C -0.024 174.885 174.900 0.014 0.000 1.025 207 G CA 0.226 45.334 45.100 0.012 0.000 0.769 207 G HN 0.628 nan 8.290 nan 0.000 0.507 208 R N -1.011 119.499 120.500 0.017 0.000 2.854 208 R HA 0.590 4.930 4.340 0.000 0.000 0.271 208 R C -0.669 175.643 176.300 0.021 0.000 0.994 208 R CA -0.974 55.137 56.100 0.018 0.000 0.945 208 R CB 1.099 31.411 30.300 0.020 0.000 1.194 208 R HN 0.131 nan 8.270 nan 0.000 0.476 209 Q N 0.766 120.577 119.800 0.019 0.000 2.293 209 Q HA 0.436 4.776 4.340 0.000 0.000 0.261 209 Q C -0.725 175.287 176.000 0.021 0.000 0.960 209 Q CA -0.504 55.311 55.803 0.020 0.000 0.882 209 Q CB 2.141 30.889 28.738 0.017 0.000 1.275 209 Q HN 0.703 nan 8.270 nan 0.000 0.445 210 A N 2.514 125.348 122.820 0.023 0.000 2.371 210 A HA 0.353 4.673 4.320 0.000 0.000 0.257 210 A C -0.357 177.236 177.584 0.016 0.000 1.089 210 A CA -0.515 51.536 52.037 0.023 0.000 0.794 210 A CB 0.277 19.295 19.000 0.030 0.000 1.029 210 A HN 0.628 nan 8.150 nan 0.000 0.488 211 L N 3.310 124.536 121.223 0.006 0.000 2.361 211 L HA 0.402 4.742 4.340 0.000 0.000 0.278 211 L C -0.279 176.589 176.870 -0.004 0.000 1.113 211 L CA 0.458 55.293 54.840 -0.008 0.000 0.849 211 L CB 0.745 42.782 42.059 -0.036 0.000 1.155 211 L HN 0.390 nan 8.230 nan 0.000 0.452 212 V N 6.783 126.704 119.914 0.013 0.000 2.407 212 V HA 0.194 4.314 4.120 0.000 0.000 0.278 212 V C 0.980 177.101 176.094 0.046 0.000 1.037 212 V CA -0.421 61.897 62.300 0.030 0.000 0.900 212 V CB 1.372 33.221 31.823 0.043 0.000 0.983 212 V HN 0.764 nan 8.190 nan 0.000 0.459 213 V N 3.999 123.944 119.914 0.052 0.000 2.331 213 V HA 0.112 4.232 4.120 0.000 0.000 0.242 213 V C 1.569 177.774 176.094 0.186 0.000 1.034 213 V CA 1.750 64.117 62.300 0.112 0.000 1.027 213 V CB -0.535 31.343 31.823 0.092 0.000 0.667 213 V HN 0.938 nan 8.190 nan 0.000 0.457 214 G N -0.402 108.458 108.800 0.100 0.000 2.563 214 G HA2 0.302 4.262 3.960 0.000 0.000 0.283 214 G HA3 0.302 4.262 3.960 0.000 0.000 0.283 214 G C -0.391 174.497 174.900 -0.021 0.000 1.309 214 G CA -0.640 44.480 45.100 0.033 0.000 1.022 214 G HN 0.387 nan 8.290 nan 0.000 0.501 215 K N 0.838 121.118 120.400 -0.201 0.000 2.469 215 K HA 0.088 4.408 4.320 0.000 0.000 0.274 215 K C -1.732 174.844 176.600 -0.040 0.000 0.983 215 K CA -0.732 55.406 56.287 -0.250 0.000 0.974 215 K CB 0.914 33.119 32.500 -0.492 0.000 0.913 215 K HN 0.227 nan 8.250 nan 0.000 0.493 216 P HA -0.021 nan 4.420 nan 0.000 0.256 216 P C -0.260 177.215 177.300 0.291 0.000 1.384 216 P CA 0.062 63.282 63.100 0.201 0.000 0.879 216 P CB 0.388 32.167 31.700 0.132 0.000 1.403 217 S N 2.641 118.474 115.700 0.223 0.000 2.549 217 S HA 0.136 4.606 4.470 0.000 0.000 0.286 217 S C -1.022 173.810 174.600 0.387 0.000 1.314 217 S CA -1.063 57.282 58.200 0.242 0.000 1.062 217 S CB 0.214 63.531 63.200 0.196 0.000 0.865 217 S HN 0.044 nan 8.310 nan 0.000 0.498 218 P HA -0.049 nan 4.420 nan 0.000 0.230 218 P C 0.509 177.996 177.300 0.312 0.000 1.158 218 P CA 0.339 63.590 63.100 0.252 0.000 0.769 218 P CB -0.141 31.615 31.700 0.093 0.000 0.807 222 E N -0.020 120.095 120.200 -0.140 0.000 2.051 222 E HA -0.249 4.101 4.350 0.000 0.000 0.192 222 E C 2.063 178.426 176.600 -0.396 0.000 0.991 222 E CA 1.771 58.011 56.400 -0.267 0.000 0.799 222 E CB -0.446 29.110 29.700 -0.241 0.000 0.748 222 E HN 0.528 nan 8.360 nan 0.000 0.449 223 C N 0.775 119.752 119.300 -0.538 0.000 2.413 223 C HA -0.150 4.310 4.460 0.000 0.000 0.276 223 C C 2.567 177.341 174.990 -0.360 0.000 1.248 223 C CA 0.670 59.450 59.018 -0.396 0.000 1.742 223 C CB -0.919 26.621 27.740 -0.333 0.000 2.017 223 C HN 0.351 nan 8.230 nan 0.000 0.481 224 I N 1.357 121.545 120.570 -0.637 0.000 2.179 224 I HA -0.166 4.004 4.170 0.000 0.000 0.242 224 I C 2.694 178.504 176.117 -0.512 0.000 1.088 224 I CA 2.188 62.891 61.300 -0.995 0.000 1.357 224 I CB -0.597 36.797 38.000 -1.010 0.000 1.051 224 I HN 0.527 nan 8.210 nan 0.000 0.409 225 T N -2.296 111.930 114.554 -0.546 0.000 3.035 225 T HA -0.124 4.226 4.350 0.000 0.000 0.268 225 T C 1.639 176.215 174.700 -0.206 0.000 1.109 225 T CA 0.694 62.561 62.100 -0.388 0.000 1.119 225 T CB -0.286 68.304 68.868 -0.463 0.000 0.900 225 T HN 0.380 nan 8.240 nan 0.000 0.503 226 E N 1.872 121.962 120.200 -0.184 0.000 2.097 226 E HA -0.231 4.119 4.350 0.000 0.000 0.196 226 E C 1.709 178.244 176.600 -0.109 0.000 1.000 226 E CA 1.665 57.999 56.400 -0.109 0.000 0.804 226 E CB -0.191 29.468 29.700 -0.068 0.000 0.740 226 E HN 0.743 nan 8.360 nan 0.000 0.454 227 N N -1.836 116.795 118.700 -0.114 0.000 2.409 227 N HA 0.072 4.812 4.740 0.000 0.000 0.174 227 N C -0.481 174.708 175.510 -0.536 0.000 1.037 227 N CA 0.127 53.007 53.050 -0.284 0.000 0.898 227 N CB 0.469 38.823 38.487 -0.223 0.000 1.010 227 N HN -0.060 nan 8.380 nan 0.000 0.445 228 F N -0.326 119.586 119.950 -0.064 0.000 2.565 228 F HA 0.362 4.889 4.527 -0.000 0.000 0.313 228 F C 0.005 175.733 175.800 -0.121 0.000 1.091 228 F CA -1.200 56.758 58.000 -0.071 0.000 0.915 228 F CB 1.884 40.847 39.000 -0.062 0.000 1.208 228 F HN -0.322 nan 8.300 nan 0.000 0.453 229 S N 4.486 120.246 115.700 0.100 0.000 2.422 229 S HA 0.592 5.062 4.470 0.000 0.000 0.283 229 S C -0.561 174.057 174.600 0.029 0.000 1.163 229 S CA -0.502 57.715 58.200 0.028 0.000 1.054 229 S CB -0.738 62.475 63.200 0.022 0.000 0.967 229 S HN 0.489 nan 8.310 nan 0.000 0.499 230 I N 1.848 122.406 120.570 -0.019 0.000 2.465 230 I HA 0.566 4.736 4.170 0.000 0.000 0.291 230 I C -0.761 175.395 176.117 0.065 0.000 1.014 230 I CA -1.037 60.267 61.300 0.006 0.000 1.093 230 I CB 1.904 39.891 38.000 -0.022 0.000 1.267 230 I HN 0.304 nan 8.210 nan 0.000 0.431 231 D N 8.590 129.021 120.400 0.050 0.000 2.380 231 D HA 0.307 4.947 4.640 0.000 0.000 0.230 231 D C -1.542 174.783 176.300 0.042 0.000 1.154 231 D CA -2.463 51.564 54.000 0.045 0.000 0.859 231 D CB 1.655 42.461 40.800 0.010 0.000 1.045 231 D HN 0.340 nan 8.370 nan 0.000 0.495 232 P HA -0.162 nan 4.420 nan 0.000 0.216 232 P C 1.076 178.314 177.300 -0.103 0.000 1.150 232 P CA 0.944 64.008 63.100 -0.059 0.000 0.837 232 P CB 0.147 31.720 31.700 -0.212 0.000 0.786 233 A N -0.023 122.751 122.820 -0.076 0.000 2.076 233 A HA -0.136 4.184 4.320 0.000 0.000 0.220 233 A C 1.982 179.521 177.584 -0.076 0.000 1.160 233 A CA 1.266 53.255 52.037 -0.080 0.000 0.653 233 A CB -0.664 18.302 19.000 -0.057 0.000 0.801 233 A HN 0.035 nan 8.150 nan 0.000 0.455 234 R N -0.193 120.272 120.500 -0.059 0.000 2.507 234 R HA 0.174 4.514 4.340 0.000 0.000 0.298 234 R C -0.694 175.565 176.300 -0.069 0.000 0.999 234 R CA 0.193 56.259 56.100 -0.058 0.000 1.082 234 R CB -0.213 30.063 30.300 -0.039 0.000 1.246 234 R HN 0.327 nan 8.270 nan 0.000 0.553 235 T N 1.364 115.869 114.554 -0.083 0.000 2.829 235 T HA 0.520 4.870 4.350 0.000 0.000 0.280 235 T C 0.519 175.139 174.700 -0.133 0.000 0.999 235 T CA -0.482 61.561 62.100 -0.095 0.000 0.983 235 T CB 2.096 70.933 68.868 -0.050 0.000 0.968 235 T HN -0.093 nan 8.240 nan 0.000 0.446 239 G N 2.143 110.972 108.800 0.048 0.000 2.660 239 G HA2 0.662 4.622 3.960 0.000 0.000 0.290 239 G HA3 0.662 4.622 3.960 0.000 0.000 0.290 239 G C -0.374 174.555 174.900 0.048 0.000 1.432 239 G CA 0.223 45.350 45.100 0.046 0.000 0.807 239 G HN 0.668 nan 8.290 nan 0.000 0.485 240 D N -1.293 119.126 120.400 0.031 0.000 2.407 240 D HA 0.072 4.712 4.640 0.000 0.000 0.208 240 D C 0.656 176.970 176.300 0.023 0.000 1.083 240 D CA -0.178 53.842 54.000 0.034 0.000 0.844 240 D CB 1.100 41.917 40.800 0.027 0.000 0.967 240 D HN 0.253 nan 8.370 nan 0.000 0.506 241 R N 0.889 121.393 120.500 0.007 0.000 2.337 241 R HA 0.378 4.718 4.340 0.000 0.000 0.319 241 R C 1.162 177.464 176.300 0.003 0.000 0.954 241 R CA -0.453 55.639 56.100 -0.014 0.000 0.840 241 R CB 1.311 31.575 30.300 -0.061 0.000 1.164 241 R HN -0.100 nan 8.270 nan 0.000 0.472 242 L N 2.714 123.953 121.223 0.026 0.000 2.012 242 L HA -0.187 4.153 4.340 0.000 0.000 0.210 242 L C 1.234 178.097 176.870 -0.011 0.000 1.073 242 L CA 1.565 56.424 54.840 0.030 0.000 0.748 242 L CB -0.061 42.054 42.059 0.092 0.000 0.891 242 L HN 0.645 nan 8.230 nan 0.000 0.431 243 E N -1.153 119.034 120.200 -0.021 0.000 2.482 243 E HA -0.075 4.275 4.350 0.000 0.000 0.196 243 E C 1.643 178.227 176.600 -0.027 0.000 1.047 243 E CA 0.879 57.252 56.400 -0.045 0.000 0.869 243 E CB 0.086 29.765 29.700 -0.036 0.000 0.836 243 E HN 0.398 nan 8.360 nan 0.000 0.520 244 T N -0.407 114.135 114.554 -0.020 0.000 3.205 244 T HA 0.009 4.359 4.350 0.000 0.000 0.238 244 T C 0.977 175.697 174.700 0.034 0.000 0.974 244 T CA 0.316 62.408 62.100 -0.013 0.000 1.246 244 T CB -0.023 68.812 68.868 -0.054 0.000 1.007 244 T HN 0.001 nan 8.240 nan 0.000 0.414 245 D N 1.514 121.930 120.400 0.026 0.000 2.120 245 D HA 0.027 4.667 4.640 0.000 0.000 0.202 245 D C 2.087 178.447 176.300 0.099 0.000 0.972 245 D CA 0.801 54.843 54.000 0.069 0.000 0.837 245 D CB -0.041 40.780 40.800 0.035 0.000 0.989 245 D HN 0.196 nan 8.370 nan 0.000 0.469 246 I N 0.923 121.518 120.570 0.042 0.000 2.286 246 I HA -0.136 4.034 4.170 0.000 0.000 0.245 246 I C 2.474 178.590 176.117 -0.001 0.000 1.104 246 I CA 0.452 61.745 61.300 -0.010 0.000 1.397 246 I CB -1.043 36.962 38.000 0.009 0.000 1.072 246 I HN 0.004 nan 8.210 nan 0.000 0.417 247 L N 0.859 122.119 121.223 0.062 0.000 2.042 247 L HA -0.241 4.099 4.340 0.000 0.000 0.210 247 L C 2.485 179.410 176.870 0.092 0.000 1.076 247 L CA 1.725 56.614 54.840 0.082 0.000 0.749 247 L CB -1.052 41.029 42.059 0.036 0.000 0.893 247 L HN 0.142 nan 8.230 nan 0.000 0.432 248 F N 0.408 120.332 119.950 -0.043 0.000 2.065 248 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 248 F C 2.231 177.963 175.800 -0.114 0.000 1.112 248 F CA 1.917 59.883 58.000 -0.056 0.000 1.212 248 F CB -1.098 37.879 39.000 -0.038 0.000 0.975 248 F HN 0.144 nan 8.300 nan 0.000 0.476 249 G N -0.551 108.146 108.800 -0.170 0.000 2.491 249 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 249 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 249 G C 1.640 176.322 174.900 -0.362 0.000 1.180 249 G CA 1.216 46.108 45.100 -0.346 0.000 0.774 249 G HN 0.482 nan 8.290 nan 0.000 0.562 250 H N 0.662 119.651 119.070 -0.136 0.000 2.319 250 H HA -0.003 4.553 4.556 0.000 0.000 0.299 250 H C 2.855 178.079 175.328 -0.175 0.000 1.092 250 H CA 1.401 57.380 56.048 -0.116 0.000 1.302 250 H CB -0.202 29.508 29.762 -0.087 0.000 1.373 250 H HN 0.314 nan 8.280 nan 0.000 0.497 251 R N -0.265 120.187 120.500 -0.079 0.000 2.159 251 R HA -0.095 4.245 4.340 0.000 0.000 0.237 251 R C 2.171 178.301 176.300 -0.284 0.000 1.131 251 R CA 1.305 57.318 56.100 -0.144 0.000 0.982 251 R CB -0.122 30.115 30.300 -0.105 0.000 0.868 251 R HN 0.252 nan 8.270 nan 0.000 0.453 252 C N -0.251 118.749 119.300 -0.500 0.000 2.696 252 C HA 0.322 4.782 4.460 0.000 0.000 0.264 252 C C 1.171 175.826 174.990 -0.559 0.000 1.288 252 C CA 0.100 58.676 59.018 -0.736 0.000 1.717 252 C CB -0.866 26.049 27.740 -1.374 0.000 1.893 252 C HN 0.766 nan 8.230 nan 0.000 0.577 256 T N -0.117 114.500 114.554 0.104 0.000 2.829 256 T HA 0.801 5.151 4.350 0.000 0.000 0.282 256 T C -0.391 174.393 174.700 0.139 0.000 0.990 256 T CA -0.803 61.325 62.100 0.046 0.000 1.028 256 T CB 1.381 70.180 68.868 -0.116 0.000 0.951 256 T HN 0.406 nan 8.240 nan 0.000 0.460 257 V N 3.980 123.948 119.914 0.091 0.000 2.443 257 V HA 0.418 4.538 4.120 0.000 0.000 0.293 257 V C -0.405 175.760 176.094 0.117 0.000 1.021 257 V CA -0.972 61.414 62.300 0.143 0.000 0.848 257 V CB 1.354 33.234 31.823 0.095 0.000 0.998 257 V HN 0.964 nan 8.190 nan 0.000 0.424 258 L N 4.745 126.065 121.223 0.162 0.000 2.319 258 L HA 0.622 4.962 4.340 0.000 0.000 0.280 258 L C 0.375 177.349 176.870 0.174 0.000 1.099 258 L CA 1.020 55.949 54.840 0.147 0.000 0.828 258 L CB 1.503 43.648 42.059 0.143 0.000 1.150 258 L HN 0.751 nan 8.230 nan 0.000 0.442 259 T N 4.892 119.524 114.554 0.131 0.000 2.902 259 T HA 0.421 4.771 4.350 0.000 0.000 0.283 259 T C 0.844 175.610 174.700 0.111 0.000 1.009 259 T CA -0.534 61.645 62.100 0.132 0.000 1.051 259 T CB 0.654 69.589 68.868 0.113 0.000 0.999 259 T HN 0.661 nan 8.240 nan 0.000 0.474 260 L N 3.392 124.685 121.223 0.117 0.000 2.628 260 L HA 0.178 4.518 4.340 0.000 0.000 0.229 260 L C 2.128 179.042 176.870 0.074 0.000 1.137 260 L CA 0.080 54.973 54.840 0.089 0.000 0.909 260 L CB -0.083 42.033 42.059 0.095 0.000 1.137 260 L HN 0.792 nan 8.230 nan 0.000 0.470 261 T N -3.385 111.213 114.554 0.074 0.000 3.194 261 T HA 0.245 4.595 4.350 0.000 0.000 0.251 261 T C 0.897 175.635 174.700 0.063 0.000 1.132 261 T CA 0.313 62.453 62.100 0.067 0.000 1.028 261 T CB 0.292 69.199 68.868 0.065 0.000 0.976 261 T HN 0.309 nan 8.240 nan 0.000 0.535 262 G N 0.457 109.294 108.800 0.062 0.000 3.291 262 G HA2 0.465 4.425 3.960 0.000 0.000 0.173 262 G HA3 0.465 4.425 3.960 0.000 0.000 0.173 262 G C 0.592 175.538 174.900 0.077 0.000 1.099 262 G CA -0.015 45.122 45.100 0.063 0.000 0.794 262 G HN 0.031 nan 8.290 nan 0.000 0.651 263 V N 0.735 120.689 119.914 0.066 0.000 2.283 263 V HA 0.031 4.152 4.120 0.000 0.000 0.243 263 V C 1.568 177.714 176.094 0.087 0.000 1.039 263 V CA 1.637 63.988 62.300 0.085 0.000 1.016 263 V CB -0.394 31.420 31.823 -0.016 0.000 0.650 263 V HN 0.393 nan 8.190 nan 0.000 0.449 264 S N 0.409 116.141 115.700 0.054 0.000 2.584 264 S HA 0.443 4.913 4.470 0.000 0.000 0.273 264 S C 0.043 174.668 174.600 0.041 0.000 1.311 264 S CA -0.560 57.674 58.200 0.056 0.000 1.034 264 S CB 0.769 64.002 63.200 0.055 0.000 0.939 264 S HN 0.288 nan 8.310 nan 0.000 0.513 265 R N 1.371 121.886 120.500 0.024 0.000 2.604 265 R HA 0.309 4.649 4.340 0.000 0.000 0.287 265 R C 0.950 177.218 176.300 -0.054 0.000 0.970 265 R CA -0.852 55.242 56.100 -0.010 0.000 0.946 265 R CB 0.668 30.962 30.300 -0.011 0.000 1.127 265 R HN 0.521 nan 8.270 nan 0.000 0.473 266 L N 2.354 123.510 121.223 -0.111 0.000 2.051 266 L HA -0.232 4.108 4.340 0.000 0.000 0.214 266 L C 2.120 178.900 176.870 -0.151 0.000 1.076 266 L CA 2.046 56.758 54.840 -0.213 0.000 0.758 266 L CB -0.473 41.388 42.059 -0.330 0.000 0.890 266 L HN 0.776 nan 8.230 nan 0.000 0.433 267 E N -0.642 119.493 120.200 -0.108 0.000 2.110 267 E HA -0.267 4.083 4.350 0.000 0.000 0.193 267 E C 1.896 178.429 176.600 -0.113 0.000 0.988 267 E CA 1.588 57.931 56.400 -0.096 0.000 0.804 267 E CB -0.069 29.586 29.700 -0.074 0.000 0.745 267 E HN 0.725 nan 8.360 nan 0.000 0.458 268 E N 0.399 120.534 120.200 -0.108 0.000 2.072 268 E HA -0.161 4.189 4.350 0.000 0.000 0.191 268 E C 2.124 178.649 176.600 -0.125 0.000 0.985 268 E CA 0.897 57.194 56.400 -0.172 0.000 0.801 268 E CB -0.196 29.443 29.700 -0.100 0.000 0.750 268 E HN 0.329 nan 8.360 nan 0.000 0.452 269 A N 1.612 124.428 122.820 -0.006 0.000 1.883 269 A HA -0.297 4.023 4.320 0.000 0.000 0.217 269 A C 2.131 179.721 177.584 0.010 0.000 1.186 269 A CA 1.744 53.818 52.037 0.062 0.000 0.624 269 A CB -0.554 18.449 19.000 0.005 0.000 0.822 269 A HN 0.197 nan 8.150 nan 0.000 0.444 270 Q N -0.850 118.916 119.800 -0.057 0.000 2.167 270 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 270 Q C 2.403 178.359 176.000 -0.073 0.000 0.970 270 Q CA 1.058 56.825 55.803 -0.060 0.000 0.855 270 Q CB -0.360 28.337 28.738 -0.069 0.000 0.911 270 Q HN 0.695 nan 8.270 nan 0.000 0.438 271 A N 0.350 123.097 122.820 -0.121 0.000 1.877 271 A HA -0.199 4.121 4.320 0.000 0.000 0.216 271 A C 1.721 179.221 177.584 -0.139 0.000 1.186 271 A CA 1.223 53.160 52.037 -0.167 0.000 0.620 271 A CB -0.919 17.919 19.000 -0.271 0.000 0.822 271 A HN 0.429 nan 8.150 nan 0.000 0.443 272 Y N -0.650 119.599 120.300 -0.084 0.000 2.293 272 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 272 Y C 2.326 178.118 175.900 -0.179 0.000 1.137 272 Y CA 0.867 58.901 58.100 -0.110 0.000 1.202 272 Y CB -0.121 38.279 38.460 -0.100 0.000 0.990 272 Y HN 0.244 nan 8.280 nan 0.000 0.537 273 L N -0.471 120.731 121.223 -0.036 0.000 2.017 273 L HA -0.266 4.074 4.340 0.000 0.000 0.208 273 L C 2.538 179.319 176.870 -0.148 0.000 1.073 273 L CA 1.545 56.277 54.840 -0.179 0.000 0.745 273 L CB -0.570 41.425 42.059 -0.108 0.000 0.894 273 L HN 0.286 nan 8.230 nan 0.000 0.432 274 A N -0.568 122.206 122.820 -0.076 0.000 1.969 274 A HA -0.067 4.253 4.320 0.000 0.000 0.218 274 A C 2.093 179.653 177.584 -0.039 0.000 1.169 274 A CA 1.367 53.374 52.037 -0.050 0.000 0.635 274 A CB -0.527 18.447 19.000 -0.043 0.000 0.810 274 A HN 0.496 nan 8.150 nan 0.000 0.445 275 A N -1.376 121.423 122.820 -0.035 0.000 2.302 275 A HA 0.429 4.749 4.320 0.000 0.000 0.219 275 A C 1.685 179.259 177.584 -0.016 0.000 1.243 275 A CA 0.981 53.013 52.037 -0.009 0.000 0.856 275 A CB -1.169 17.844 19.000 0.021 0.000 0.893 275 A HN 1.778 nan 8.150 nan 0.000 0.491 276 G N -0.652 108.104 108.800 -0.074 0.000 2.233 276 G HA2 -0.320 3.640 3.960 0.000 0.000 0.270 276 G HA3 -0.320 3.640 3.960 0.000 0.000 0.270 276 G C 0.228 175.073 174.900 -0.091 0.000 1.011 276 G CA 0.622 45.670 45.100 -0.088 0.000 0.762 276 G HN 0.647 nan 8.290 nan 0.000 0.511 277 Q N -0.351 119.370 119.800 -0.130 0.000 3.027 277 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 277 Q C 1.240 177.112 176.000 -0.212 0.000 1.379 277 Q CA -0.392 55.346 55.803 -0.108 0.000 1.038 277 Q CB -0.002 28.706 28.738 -0.050 0.000 1.578 277 Q HN 0.723 nan 8.270 nan 0.000 0.571 278 H N -0.216 118.757 119.070 -0.162 0.000 2.491 278 H HA -0.107 4.449 4.556 0.000 0.000 0.290 278 H C 0.853 175.911 175.328 -0.449 0.000 1.050 278 H CA 1.061 56.956 56.048 -0.255 0.000 1.309 278 H CB 0.454 30.070 29.762 -0.245 0.000 1.392 278 H HN 0.429 nan 8.280 nan 0.000 0.554 279 D N -0.370 119.855 120.400 -0.291 0.000 2.347 279 D HA -0.013 4.627 4.640 0.000 0.000 0.215 279 D C 0.880 177.106 176.300 -0.123 0.000 0.976 279 D CA 0.601 54.403 54.000 -0.331 0.000 0.884 279 D CB 0.229 40.929 40.800 -0.167 0.000 0.915 279 D HN 0.381 nan 8.370 nan 0.000 0.526 280 L N -0.036 121.047 121.223 -0.233 0.000 2.910 280 L HA 0.223 4.563 4.340 0.000 0.000 0.252 280 L C -0.311 176.483 176.870 -0.126 0.000 1.195 280 L CA -0.137 54.534 54.840 -0.281 0.000 1.003 280 L CB 0.997 42.552 42.059 -0.839 0.000 1.328 280 L HN -0.264 nan 8.230 nan 0.000 0.540 281 V N 1.576 121.459 119.914 -0.052 0.000 2.398 281 V HA 0.394 4.514 4.120 0.000 0.000 0.286 281 V C -2.117 174.044 176.094 0.111 0.000 1.026 281 V CA -1.694 60.609 62.300 0.005 0.000 0.868 281 V CB 1.689 33.454 31.823 -0.097 0.000 0.982 281 V HN -0.023 nan 8.190 nan 0.000 0.443 282 P HA 0.285 nan 4.420 nan 0.000 0.277 282 P C 0.151 177.429 177.300 -0.037 0.000 1.240 282 P CA -0.148 62.982 63.100 0.049 0.000 0.798 282 P CB 1.016 32.776 31.700 0.101 0.000 0.979 283 H N 0.636 119.679 119.070 -0.044 0.000 2.319 283 H HA -0.073 4.483 4.556 0.000 0.000 0.299 283 H C 0.151 175.140 175.328 -0.564 0.000 1.092 283 H CA 2.135 57.993 56.048 -0.317 0.000 1.302 283 H CB -0.333 29.208 29.762 -0.368 0.000 1.373 283 H HN 0.449 nan 8.280 nan 0.000 0.497 284 Y N -1.909 118.503 120.300 0.186 0.000 2.609 284 Y HA 0.341 4.891 4.550 0.000 0.000 0.342 284 Y C -0.841 175.160 175.900 0.168 0.000 1.058 284 Y CA -1.692 56.476 58.100 0.113 0.000 1.055 284 Y CB 1.361 39.839 38.460 0.029 0.000 1.292 284 Y HN -0.009 nan 8.280 nan 0.000 0.476 285 Y N -0.777 119.654 120.300 0.220 0.000 2.605 285 Y HA 0.905 5.455 4.550 0.000 0.000 0.343 285 Y C -1.456 174.513 175.900 0.115 0.000 1.036 285 Y CA -1.807 56.374 58.100 0.136 0.000 1.065 285 Y CB 1.341 39.858 38.460 0.095 0.000 1.288 285 Y HN 0.463 nan 8.280 nan 0.000 0.481 286 V N -1.140 118.895 119.914 0.201 0.000 2.971 286 V HA 0.467 4.588 4.120 0.000 0.000 0.309 286 V C 0.554 176.775 176.094 0.212 0.000 1.130 286 V CA -0.638 61.724 62.300 0.102 0.000 0.964 286 V CB 1.708 33.566 31.823 0.060 0.000 1.029 286 V HN 1.103 nan 8.190 nan 0.000 0.427 287 E N 2.312 122.612 120.200 0.167 0.000 2.033 287 E HA -0.106 4.244 4.350 0.000 0.000 0.199 287 E C 0.918 177.589 176.600 0.118 0.000 1.011 287 E CA 2.001 58.491 56.400 0.150 0.000 0.815 287 E CB 0.107 29.873 29.700 0.109 0.000 0.755 287 E HN 1.119 nan 8.360 nan 0.000 0.451 288 S N -1.607 114.151 115.700 0.097 0.000 2.607 288 S HA 0.212 4.682 4.470 0.000 0.000 0.273 288 S C 0.870 175.524 174.600 0.091 0.000 1.148 288 S CA -0.422 57.831 58.200 0.089 0.000 0.833 288 S CB 0.851 64.096 63.200 0.076 0.000 1.130 288 S HN 0.334 nan 8.310 nan 0.000 0.470 289 I N -0.834 119.798 120.570 0.103 0.000 2.916 289 I HA 0.199 4.369 4.170 0.000 0.000 0.267 289 I C 2.054 178.232 176.117 0.101 0.000 1.263 289 I CA 0.991 62.368 61.300 0.127 0.000 1.471 289 I CB -0.710 37.402 38.000 0.187 0.000 1.089 289 I HN 0.662 nan 8.210 nan 0.000 0.468 290 A N 1.652 124.518 122.820 0.077 0.000 2.019 290 A HA -0.190 4.130 4.320 0.000 0.000 0.219 290 A C 1.786 179.397 177.584 0.045 0.000 1.164 290 A CA 1.827 53.898 52.037 0.057 0.000 0.644 290 A CB -0.603 18.424 19.000 0.045 0.000 0.805 290 A HN 0.490 nan 8.150 nan 0.000 0.449 291 D N -0.175 120.252 120.400 0.044 0.000 2.348 291 D HA -0.027 4.613 4.640 0.000 0.000 0.216 291 D C 1.617 177.925 176.300 0.012 0.000 0.970 291 D CA 0.610 54.624 54.000 0.023 0.000 0.889 291 D CB -0.080 40.731 40.800 0.018 0.000 0.912 291 D HN 0.505 nan 8.370 nan 0.000 0.524 292 L N 0.241 121.483 121.223 0.032 0.000 2.270 292 L HA -0.037 4.303 4.340 0.000 0.000 0.210 292 L C 2.299 179.182 176.870 0.022 0.000 1.104 292 L CA 0.660 55.513 54.840 0.022 0.000 0.804 292 L CB -0.381 41.713 42.059 0.058 0.000 0.937 292 L HN -0.070 nan 8.230 nan 0.000 0.450 293 T N -0.350 114.225 114.554 0.035 0.000 2.720 293 T HA -0.198 4.152 4.350 0.000 0.000 0.268 293 T C 1.602 176.310 174.700 0.014 0.000 1.037 293 T CA 1.487 63.607 62.100 0.033 0.000 1.144 293 T CB -0.202 68.687 68.868 0.034 0.000 0.864 293 T HN 0.315 nan 8.240 nan 0.000 0.444 294 E N 0.888 121.091 120.200 0.005 0.000 2.267 294 E HA -0.010 4.340 4.350 0.000 0.000 0.197 294 E C 2.301 178.894 176.600 -0.012 0.000 0.998 294 E CA 0.851 57.249 56.400 -0.004 0.000 0.830 294 E CB -0.626 29.070 29.700 -0.007 0.000 0.751 294 E HN 0.569 nan 8.360 nan 0.000 0.491 295 G N 0.127 108.916 108.800 -0.018 0.000 2.471 295 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 295 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 295 G C 0.617 175.503 174.900 -0.023 0.000 1.125 295 G CA 0.237 45.318 45.100 -0.032 0.000 0.775 295 G HN 0.075 nan 8.290 nan 0.000 0.548 296 L N 0.000 121.218 121.223 -0.008 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 296 L CB 0.000 42.066 42.059 0.011 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502