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 3bre_1_B DATA FIRST_RESID 13 DATA SEQUENCE APLDGAVMVL LVDDQAMIGE AVRRSLASEA GIDFHFCSDP QQAVAVANQI DATA SEQUENCE KPTVILQDLV MPGVDGLTLL AAYRGNPATR DIPIIVLSTK EEPTVKSAAF DATA SEQUENCE AAGANDYLVK LPDAIELVAR IRYHSRSYIA LQQRDEAYRA LRESQQQLLE DATA SEQUENCE TNLVLQRLMN SDGLTGLSNR RHFDEYLEME WRRSLREQSQ LSLLMIDVDY DATA SEQUENCE FKSYNDTFGH VAGDEALRQV AGAIREGCSR SSDLAARYGG EEFAMVLPGT DATA SEQUENCE SPGGARLLAE KVRRTVESLQ ISHDQPRPGS HLTVSIGVST LVPGGGGQTF DATA SEQUENCE RVLIEMADQA LYQAKNNGRN QVGLMEQP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.566 177.584 -0.030 0.000 1.274 13 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 13 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 14 P HA 0.407 nan 4.420 nan 0.000 0.267 14 P C -0.258 177.035 177.300 -0.012 0.000 1.205 14 P CA 0.285 63.384 63.100 -0.001 0.000 0.765 14 P CB 0.585 32.303 31.700 0.031 0.000 0.828 15 L N 2.014 123.237 121.223 -0.001 0.000 2.473 15 L HA 0.105 4.447 4.340 0.002 0.000 0.268 15 L C 1.256 178.125 176.870 -0.002 0.000 1.215 15 L CA -0.255 54.582 54.840 -0.005 0.000 0.823 15 L CB 0.045 42.105 42.059 0.001 0.000 1.099 15 L HN 0.473 nan 8.230 nan 0.000 0.483 16 D N 0.995 121.390 120.400 -0.008 0.000 2.458 16 D HA 0.074 4.715 4.640 0.002 0.000 0.243 16 D C 0.971 177.273 176.300 0.004 0.000 1.146 16 D CA 1.266 55.262 54.000 -0.007 0.000 0.877 16 D CB 0.994 41.787 40.800 -0.012 0.000 1.176 16 D HN 0.720 nan 8.370 nan 0.000 0.461 17 G N 2.800 111.605 108.800 0.009 0.000 2.179 17 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 17 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 17 G C 0.512 175.428 174.900 0.027 0.000 0.977 17 G CA 0.425 45.535 45.100 0.017 0.000 0.641 17 G HN 0.917 nan 8.290 nan 0.000 0.533 18 A N 0.753 123.590 122.820 0.029 0.000 2.990 18 A HA 0.626 4.947 4.320 0.002 0.000 0.282 18 A C 0.704 178.317 177.584 0.049 0.000 1.688 18 A CA 0.247 52.306 52.037 0.037 0.000 1.391 18 A CB 0.026 19.046 19.000 0.034 0.000 1.112 18 A HN 1.045 nan 8.150 nan 0.000 0.588 19 V N 3.472 123.415 119.914 0.049 0.000 2.530 19 V HA 0.335 4.456 4.120 0.002 0.000 0.282 19 V C 0.293 176.420 176.094 0.055 0.000 1.048 19 V CA -0.075 62.258 62.300 0.055 0.000 0.997 19 V CB 1.166 33.025 31.823 0.060 0.000 0.987 19 V HN 0.802 nan 8.190 nan 0.000 0.477 20 M N 5.886 125.509 119.600 0.038 0.000 2.124 20 M HA 0.457 4.938 4.480 0.002 0.000 0.280 20 M C -1.288 175.007 176.300 -0.007 0.000 0.954 20 M CA -0.481 54.833 55.300 0.023 0.000 0.958 20 M CB 1.498 34.098 32.600 -0.000 0.000 1.611 20 M HN 0.487 nan 8.290 nan 0.000 0.449 21 V N 6.645 126.572 119.914 0.023 0.000 2.435 21 V HA 0.667 4.788 4.120 0.002 0.000 0.290 21 V C -1.495 174.533 176.094 -0.109 0.000 1.030 21 V CA -0.744 61.555 62.300 -0.002 0.000 0.881 21 V CB 1.992 33.890 31.823 0.124 0.000 0.983 21 V HN 0.756 nan 8.190 nan 0.000 0.445 22 L N 7.831 128.965 121.223 -0.149 0.000 2.316 22 L HA 0.639 4.980 4.340 0.002 0.000 0.280 22 L C -1.074 175.703 176.870 -0.155 0.000 1.006 22 L CA -0.259 54.459 54.840 -0.202 0.000 0.836 22 L CB 1.396 43.323 42.059 -0.220 0.000 1.221 22 L HN 0.693 nan 8.230 nan 0.000 0.418 23 L N 6.409 127.543 121.223 -0.149 0.000 2.275 23 L HA 0.625 4.966 4.340 0.002 0.000 0.288 23 L C -1.000 175.821 176.870 -0.082 0.000 1.046 23 L CA -0.060 54.789 54.840 0.015 0.000 0.805 23 L CB 1.612 43.856 42.059 0.308 0.000 1.193 23 L HN 0.418 nan 8.230 nan 0.000 0.426 24 V N 5.540 125.414 119.914 -0.068 0.000 2.284 24 V HA 0.510 4.631 4.120 0.002 0.000 0.274 24 V C -0.636 175.421 176.094 -0.062 0.000 1.023 24 V CA -0.466 61.753 62.300 -0.135 0.000 0.808 24 V CB 0.849 32.646 31.823 -0.044 0.000 1.035 24 V HN 0.787 nan 8.190 nan 0.000 0.445 25 D N 2.505 122.847 120.400 -0.096 0.000 2.661 25 D HA 0.244 4.885 4.640 0.002 0.000 0.228 25 D C 0.077 176.412 176.300 0.057 0.000 1.183 25 D CA -0.324 53.719 54.000 0.073 0.000 0.844 25 D CB 2.961 43.919 40.800 0.263 0.000 1.555 25 D HN 0.530 nan 8.370 nan 0.000 0.453 26 D N 0.838 121.287 120.400 0.082 0.000 2.333 26 D HA -0.082 4.559 4.640 0.002 0.000 0.208 26 D C -0.134 176.257 176.300 0.152 0.000 0.984 26 D CA 0.387 54.435 54.000 0.080 0.000 0.873 26 D CB 0.260 41.086 40.800 0.042 0.000 0.935 26 D HN 0.312 nan 8.370 nan 0.000 0.521 27 Q N 0.463 120.375 119.800 0.187 0.000 2.390 27 Q HA 0.541 4.882 4.340 0.002 0.000 0.249 27 Q C 0.599 176.715 176.000 0.193 0.000 0.996 27 Q CA -0.379 55.517 55.803 0.154 0.000 0.899 27 Q CB 1.795 30.587 28.738 0.091 0.000 1.216 27 Q HN 0.145 nan 8.270 nan 0.000 0.465 28 A N 3.418 126.335 122.820 0.160 0.000 2.234 28 A HA -0.224 4.097 4.320 0.002 0.000 0.216 28 A C 1.809 179.304 177.584 -0.148 0.000 1.167 28 A CA 1.507 53.547 52.037 0.004 0.000 0.698 28 A CB -0.504 18.526 19.000 0.050 0.000 0.779 28 A HN 0.951 nan 8.150 nan 0.000 0.475 29 M N -1.657 117.906 119.600 -0.062 0.000 2.160 29 M HA 0.111 4.592 4.480 0.002 0.000 0.264 29 M C 1.812 178.052 176.300 -0.100 0.000 1.073 29 M CA 1.712 56.965 55.300 -0.078 0.000 1.142 29 M CB -0.503 32.076 32.600 -0.034 0.000 1.358 29 M HN 0.139 nan 8.290 nan 0.000 0.422 30 I N 1.480 122.021 120.570 -0.048 0.000 2.286 30 I HA -0.146 4.025 4.170 0.002 0.000 0.248 30 I C 2.716 178.785 176.117 -0.080 0.000 1.115 30 I CA 1.418 62.706 61.300 -0.020 0.000 1.392 30 I CB -1.027 37.011 38.000 0.064 0.000 1.065 30 I HN 0.596 nan 8.210 nan 0.000 0.418 31 G N 0.368 109.003 108.800 -0.275 0.000 2.433 31 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 31 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 31 G C 1.521 176.150 174.900 -0.452 0.000 1.186 31 G CA 0.820 45.513 45.100 -0.679 0.000 0.779 31 G HN 0.288 nan 8.290 nan 0.000 0.543 32 E N 1.049 121.006 120.200 -0.405 0.000 2.077 32 E HA -0.010 4.341 4.350 0.002 0.000 0.193 32 E C 2.693 179.150 176.600 -0.238 0.000 0.989 32 E CA 1.409 57.638 56.400 -0.286 0.000 0.800 32 E CB -0.626 28.951 29.700 -0.204 0.000 0.746 32 E HN 0.289 nan 8.360 nan 0.000 0.452 33 A N -0.220 122.490 122.820 -0.183 0.000 1.978 33 A HA -0.142 4.179 4.320 0.002 0.000 0.220 33 A C 2.387 179.868 177.584 -0.171 0.000 1.170 33 A CA 1.745 53.697 52.037 -0.142 0.000 0.636 33 A CB -0.430 18.514 19.000 -0.093 0.000 0.810 33 A HN 0.205 nan 8.150 nan 0.000 0.448 34 V N -0.513 119.276 119.914 -0.209 0.000 2.599 34 V HA -0.043 4.078 4.120 0.002 0.000 0.245 34 V C 2.259 178.001 176.094 -0.588 0.000 1.046 34 V CA 1.370 63.516 62.300 -0.257 0.000 1.065 34 V CB -0.716 31.056 31.823 -0.085 0.000 0.703 34 V HN 0.634 nan 8.190 nan 0.000 0.464 35 R N 0.138 120.153 120.500 -0.809 0.000 2.395 35 R HA -0.042 4.299 4.340 0.002 0.000 0.202 35 R C 1.898 177.888 176.300 -0.517 0.000 1.088 35 R CA 0.804 56.269 56.100 -1.058 0.000 1.090 35 R CB -0.022 29.903 30.300 -0.626 0.000 0.876 35 R HN 0.478 nan 8.270 nan 0.000 0.477 36 R N -2.256 118.021 120.500 -0.373 0.000 2.306 36 R HA 0.176 4.517 4.340 0.002 0.000 0.183 36 R C 1.994 178.189 176.300 -0.175 0.000 0.937 36 R CA 0.531 56.500 56.100 -0.219 0.000 1.118 36 R CB 0.075 30.277 30.300 -0.163 0.000 1.224 36 R HN 0.071 nan 8.270 nan 0.000 0.597 37 S N 1.471 117.070 115.700 -0.168 0.000 2.423 37 S HA -0.113 4.358 4.470 0.002 0.000 0.238 37 S C 1.061 175.602 174.600 -0.098 0.000 1.028 37 S CA 1.140 59.275 58.200 -0.110 0.000 1.000 37 S CB -0.051 63.095 63.200 -0.091 0.000 0.797 37 S HN 0.066 nan 8.310 nan 0.000 0.487 38 L N 0.121 121.253 121.223 -0.153 0.000 2.848 38 L HA 0.449 4.790 4.340 0.002 0.000 0.240 38 L C 1.392 178.214 176.870 -0.079 0.000 1.232 38 L CA -0.011 54.771 54.840 -0.096 0.000 1.031 38 L CB -0.477 41.533 42.059 -0.081 0.000 1.338 38 L HN 0.238 nan 8.230 nan 0.000 0.509 39 A N -1.370 121.397 122.820 -0.088 0.000 2.192 39 A HA 0.100 4.421 4.320 0.002 0.000 0.208 39 A C 1.867 179.430 177.584 -0.035 0.000 1.220 39 A CA 0.714 52.716 52.037 -0.058 0.000 0.900 39 A CB 0.053 19.006 19.000 -0.078 0.000 0.937 39 A HN 0.334 nan 8.150 nan 0.000 0.487 40 S N 0.288 115.966 115.700 -0.038 0.000 2.710 40 S HA 0.206 4.677 4.470 0.002 0.000 0.224 40 S C -0.118 174.475 174.600 -0.011 0.000 0.948 40 S CA -0.143 58.043 58.200 -0.024 0.000 0.949 40 S CB -0.354 62.829 63.200 -0.028 0.000 0.778 40 S HN 0.479 nan 8.310 nan 0.000 0.498 41 E N 0.281 120.478 120.200 -0.005 0.000 2.542 41 E HA 0.407 4.758 4.350 0.002 0.000 0.298 41 E C -0.044 176.566 176.600 0.017 0.000 0.980 41 E CA -0.310 56.095 56.400 0.008 0.000 0.792 41 E CB 1.414 31.122 29.700 0.013 0.000 1.463 41 E HN 0.254 nan 8.360 nan 0.000 0.389 42 A N 2.180 125.010 122.820 0.017 0.000 2.119 42 A HA 0.041 4.362 4.320 0.002 0.000 0.217 42 A C 1.778 179.380 177.584 0.030 0.000 1.153 42 A CA 1.096 53.147 52.037 0.024 0.000 0.692 42 A CB -0.139 18.872 19.000 0.018 0.000 0.799 42 A HN 0.555 nan 8.150 nan 0.000 0.458 43 G N -0.305 108.512 108.800 0.028 0.000 3.295 43 G HA2 0.378 4.339 3.960 0.002 0.000 0.231 43 G HA3 0.378 4.339 3.960 0.002 0.000 0.231 43 G C 0.127 175.051 174.900 0.041 0.000 1.277 43 G CA 0.464 45.582 45.100 0.031 0.000 1.013 43 G HN 0.719 nan 8.290 nan 0.000 0.509 44 I N -0.994 119.606 120.570 0.051 0.000 2.675 44 I HA 0.232 4.403 4.170 0.002 0.000 0.284 44 I C -1.747 174.426 176.117 0.094 0.000 1.285 44 I CA -0.884 60.458 61.300 0.069 0.000 1.079 44 I CB 1.605 39.648 38.000 0.072 0.000 1.318 44 I HN -0.200 nan 8.210 nan 0.000 0.439 45 D N 5.867 126.328 120.400 0.103 0.000 2.411 45 D HA 0.436 5.077 4.640 0.002 0.000 0.251 45 D C -1.125 175.311 176.300 0.225 0.000 1.201 45 D CA 0.436 54.519 54.000 0.138 0.000 0.996 45 D CB 1.503 42.365 40.800 0.104 0.000 1.101 45 D HN 0.401 nan 8.370 nan 0.000 0.504 46 F N 0.099 120.086 119.950 0.060 0.000 2.601 46 F HA 0.342 4.870 4.527 0.002 0.000 0.309 46 F C -1.239 174.640 175.800 0.132 0.000 1.089 46 F CA -0.587 57.462 58.000 0.082 0.000 0.940 46 F CB 1.805 40.836 39.000 0.052 0.000 1.273 46 F HN 0.200 nan 8.300 nan 0.000 0.450 47 H N 5.553 124.090 119.070 -0.888 0.000 3.017 47 H HA 0.298 4.855 4.556 0.002 0.000 0.340 47 H C -2.102 172.783 175.328 -0.738 0.000 1.014 47 H CA -0.531 55.179 56.048 -0.562 0.000 1.341 47 H CB 1.568 31.167 29.762 -0.272 0.000 1.739 47 H HN 0.645 nan 8.280 nan 0.000 0.506 48 F N 5.200 124.823 119.950 -0.544 0.000 2.443 48 F HA 0.471 4.999 4.527 0.002 0.000 0.335 48 F C -0.787 175.001 175.800 -0.019 0.000 1.104 48 F CA -0.672 57.195 58.000 -0.221 0.000 1.013 48 F CB 0.777 39.789 39.000 0.021 0.000 1.136 48 F HN 0.542 nan 8.300 nan 0.000 0.470 49 C N 4.938 123.796 119.300 -0.737 0.000 2.431 49 C HA 0.592 5.053 4.460 0.002 0.000 0.321 49 C C 0.432 174.955 174.990 -0.778 0.000 1.202 49 C CA -0.216 58.495 59.018 -0.512 0.000 1.398 49 C CB 0.766 28.377 27.740 -0.215 0.000 2.047 49 C HN 0.931 nan 8.230 nan 0.000 0.465 50 S N 2.058 117.465 115.700 -0.490 0.000 2.511 50 S HA 0.139 4.610 4.470 0.002 0.000 0.214 50 S C -0.048 174.467 174.600 -0.141 0.000 0.997 50 S CA 0.229 58.247 58.200 -0.303 0.000 0.908 50 S CB -0.134 63.014 63.200 -0.087 0.000 0.803 50 S HN 0.896 nan 8.310 nan 0.000 0.504 51 D N 1.520 121.847 120.400 -0.122 0.000 2.392 51 D HA 0.320 4.961 4.640 0.002 0.000 0.228 51 D C -2.078 174.175 176.300 -0.080 0.000 1.074 51 D CA -2.339 51.616 54.000 -0.075 0.000 0.838 51 D CB 1.667 42.436 40.800 -0.052 0.000 1.067 51 D HN -0.093 nan 8.370 nan 0.000 0.511 52 P HA -0.162 nan 4.420 nan 0.000 0.216 52 P C 1.247 178.495 177.300 -0.085 0.000 1.150 52 P CA 0.994 64.049 63.100 -0.074 0.000 0.843 52 P CB 0.337 31.999 31.700 -0.063 0.000 0.787 53 Q N -0.634 119.124 119.800 -0.070 0.000 2.297 53 Q HA -0.172 4.169 4.340 0.002 0.000 0.208 53 Q C 1.710 177.670 176.000 -0.068 0.000 0.981 53 Q CA 1.453 57.216 55.803 -0.068 0.000 0.876 53 Q CB -0.429 28.279 28.738 -0.050 0.000 0.921 53 Q HN 0.549 nan 8.270 nan 0.000 0.446 54 Q N -1.462 118.299 119.800 -0.065 0.000 2.246 54 Q HA 0.276 4.617 4.340 0.002 0.000 0.222 54 Q C 1.803 177.766 176.000 -0.061 0.000 0.851 54 Q CA 0.345 56.113 55.803 -0.057 0.000 0.945 54 Q CB 0.383 29.094 28.738 -0.045 0.000 1.122 54 Q HN 0.267 nan 8.270 nan 0.000 0.508 55 A N 0.842 123.623 122.820 -0.065 0.000 1.896 55 A HA -0.232 4.089 4.320 0.002 0.000 0.220 55 A C 2.196 179.794 177.584 0.022 0.000 1.206 55 A CA 1.983 54.005 52.037 -0.024 0.000 0.647 55 A CB -0.903 18.099 19.000 0.004 0.000 0.828 55 A HN 0.219 nan 8.150 nan 0.000 0.455 56 V N -0.554 119.338 119.914 -0.037 0.000 2.358 56 V HA -0.200 3.921 4.120 0.002 0.000 0.246 56 V C 3.040 179.126 176.094 -0.012 0.000 1.047 56 V CA 1.943 64.241 62.300 -0.004 0.000 1.035 56 V CB -1.180 30.582 31.823 -0.101 0.000 0.658 56 V HN 0.669 nan 8.190 nan 0.000 0.452 57 A N -0.310 122.486 122.820 -0.040 0.000 1.902 57 A HA -0.152 4.169 4.320 0.002 0.000 0.217 57 A C 2.389 179.939 177.584 -0.056 0.000 1.181 57 A CA 1.997 54.009 52.037 -0.041 0.000 0.623 57 A CB -0.665 18.311 19.000 -0.040 0.000 0.818 57 A HN 0.323 nan 8.150 nan 0.000 0.443 58 V N -0.141 119.727 119.914 -0.077 0.000 2.343 58 V HA -0.248 3.873 4.120 0.002 0.000 0.247 58 V C 3.044 179.031 176.094 -0.178 0.000 1.051 58 V CA 1.932 64.144 62.300 -0.146 0.000 1.036 58 V CB -1.137 30.573 31.823 -0.189 0.000 0.654 58 V HN 0.616 nan 8.190 nan 0.000 0.451 59 A N -0.009 122.740 122.820 -0.117 0.000 1.933 59 A HA -0.255 4.067 4.320 0.002 0.000 0.218 59 A C 2.016 179.550 177.584 -0.083 0.000 1.175 59 A CA 2.223 54.192 52.037 -0.114 0.000 0.628 59 A CB -0.782 18.192 19.000 -0.044 0.000 0.814 59 A HN 0.606 nan 8.150 nan 0.000 0.444 60 N N -0.642 118.028 118.700 -0.049 0.000 2.244 60 N HA -0.114 4.627 4.740 0.002 0.000 0.183 60 N C 1.999 177.485 175.510 -0.039 0.000 1.016 60 N CA 1.400 54.432 53.050 -0.031 0.000 0.866 60 N CB -0.065 38.411 38.487 -0.018 0.000 0.980 60 N HN 0.580 nan 8.380 nan 0.000 0.430 61 Q N -0.252 119.512 119.800 -0.059 0.000 2.165 61 Q HA 0.070 4.411 4.340 0.002 0.000 0.197 61 Q C 2.079 178.042 176.000 -0.062 0.000 0.952 61 Q CA 0.788 56.560 55.803 -0.052 0.000 0.848 61 Q CB 0.232 28.941 28.738 -0.049 0.000 0.931 61 Q HN 0.586 nan 8.270 nan 0.000 0.470 62 I N -1.465 119.038 120.570 -0.112 0.000 3.059 62 I HA 0.048 4.219 4.170 0.002 0.000 0.270 62 I C -0.412 175.660 176.117 -0.075 0.000 1.238 62 I CA 0.251 61.486 61.300 -0.108 0.000 1.478 62 I CB 0.067 37.938 38.000 -0.214 0.000 1.097 62 I HN -0.059 nan 8.210 nan 0.000 0.455 63 K N 1.929 122.284 120.400 -0.075 0.000 4.387 63 K HA -0.112 4.209 4.320 0.002 0.000 0.290 63 K C -2.256 174.305 176.600 -0.065 0.000 0.936 63 K CA 0.153 56.413 56.287 -0.044 0.000 0.890 63 K CB -1.418 31.087 32.500 0.009 0.000 1.617 63 K HN 0.439 nan 8.250 nan 0.000 0.437 64 P HA 0.038 nan 4.420 nan 0.000 0.276 64 P C 0.741 177.871 177.300 -0.283 0.000 1.244 64 P CA -0.181 62.815 63.100 -0.174 0.000 0.801 64 P CB 1.065 32.639 31.700 -0.210 0.000 1.006 65 T N -1.959 112.473 114.554 -0.204 0.000 3.037 65 T HA 0.200 4.551 4.350 0.002 0.000 0.252 65 T C 0.647 175.169 174.700 -0.298 0.000 1.073 65 T CA 0.095 62.055 62.100 -0.233 0.000 1.091 65 T CB -0.086 68.806 68.868 0.040 0.000 0.935 65 T HN 0.314 nan 8.240 nan 0.000 0.488 66 V N 1.085 120.868 119.914 -0.218 0.000 2.969 66 V HA 0.698 4.819 4.120 0.002 0.000 0.304 66 V C -1.940 174.035 176.094 -0.199 0.000 1.192 66 V CA -1.466 60.723 62.300 -0.186 0.000 0.962 66 V CB 2.278 34.066 31.823 -0.058 0.000 1.045 66 V HN 0.575 nan 8.190 nan 0.000 0.428 67 I N 5.248 125.672 120.570 -0.244 0.000 2.545 67 I HA 0.650 4.821 4.170 0.002 0.000 0.292 67 I C -1.761 174.237 176.117 -0.198 0.000 1.040 67 I CA -0.876 60.278 61.300 -0.243 0.000 1.068 67 I CB 2.127 39.903 38.000 -0.374 0.000 1.251 67 I HN 0.595 nan 8.210 nan 0.000 0.424 68 L N 6.115 127.267 121.223 -0.117 0.000 2.262 68 L HA 0.476 4.817 4.340 0.002 0.000 0.288 68 L C -0.448 176.390 176.870 -0.054 0.000 1.035 68 L CA -0.418 54.382 54.840 -0.066 0.000 0.820 68 L CB 1.233 43.302 42.059 0.016 0.000 1.204 68 L HN 0.637 nan 8.230 nan 0.000 0.424 69 Q N 2.320 122.081 119.800 -0.066 0.000 2.293 69 Q HA 0.237 4.578 4.340 0.002 0.000 0.261 69 Q C -0.866 175.138 176.000 0.006 0.000 0.960 69 Q CA -0.502 55.293 55.803 -0.014 0.000 0.882 69 Q CB 1.650 30.395 28.738 0.011 0.000 1.275 69 Q HN 0.416 nan 8.270 nan 0.000 0.445 70 D N 3.417 123.832 120.400 0.025 0.000 2.348 70 D HA 0.057 4.698 4.640 0.002 0.000 0.253 70 D C 0.417 176.736 176.300 0.030 0.000 1.161 70 D CA 0.195 54.211 54.000 0.027 0.000 0.876 70 D CB 0.836 41.659 40.800 0.038 0.000 1.160 70 D HN 0.796 nan 8.370 nan 0.000 0.459 71 L N 2.819 124.061 121.223 0.032 0.000 2.313 71 L HA 0.047 4.388 4.340 0.002 0.000 0.214 71 L C 0.325 177.217 176.870 0.037 0.000 1.119 71 L CA 0.449 55.315 54.840 0.044 0.000 0.809 71 L CB 0.269 42.371 42.059 0.072 0.000 0.933 71 L HN 0.243 nan 8.230 nan 0.000 0.449 72 V N 0.852 120.786 119.914 0.032 0.000 2.376 72 V HA 0.372 4.493 4.120 0.002 0.000 0.287 72 V C -0.200 175.907 176.094 0.022 0.000 1.015 72 V CA -0.167 62.149 62.300 0.027 0.000 0.834 72 V CB 1.614 33.455 31.823 0.030 0.000 1.001 72 V HN 0.112 nan 8.190 nan 0.000 0.428 73 M N 5.781 125.390 119.600 0.014 0.000 2.518 73 M HA 0.547 5.028 4.480 0.002 0.000 0.300 73 M C -2.840 173.463 176.300 0.004 0.000 1.175 73 M CA -1.768 53.537 55.300 0.009 0.000 0.890 73 M CB 2.828 35.428 32.600 -0.000 0.000 1.710 73 M HN 0.276 nan 8.290 nan 0.000 0.453 74 P HA 0.167 nan 4.420 nan 0.000 0.267 74 P C 0.614 177.911 177.300 -0.005 0.000 1.205 74 P CA 0.744 63.845 63.100 0.002 0.000 0.765 74 P CB 0.471 32.174 31.700 0.006 0.000 0.828 75 G N 1.554 110.351 108.800 -0.006 0.000 2.203 75 G HA2 -0.168 3.793 3.960 0.002 0.000 0.263 75 G HA3 -0.168 3.793 3.960 0.002 0.000 0.263 75 G C -0.113 174.777 174.900 -0.017 0.000 1.012 75 G CA 0.171 45.264 45.100 -0.011 0.000 0.749 75 G HN 0.540 nan 8.290 nan 0.000 0.512 76 V N -0.575 119.329 119.914 -0.017 0.000 2.752 76 V HA 0.409 4.530 4.120 0.002 0.000 0.302 76 V C -0.350 175.732 176.094 -0.019 0.000 1.133 76 V CA -0.827 61.458 62.300 -0.026 0.000 0.919 76 V CB 1.957 33.758 31.823 -0.037 0.000 1.026 76 V HN 0.354 nan 8.190 nan 0.000 0.429 77 D N 3.229 123.617 120.400 -0.021 0.000 2.390 77 D HA 0.411 5.052 4.640 0.002 0.000 0.249 77 D C 1.330 177.622 176.300 -0.014 0.000 1.144 77 D CA 1.004 54.996 54.000 -0.013 0.000 0.880 77 D CB 1.923 42.715 40.800 -0.013 0.000 1.182 77 D HN 0.623 nan 8.370 nan 0.000 0.451 78 G N 3.093 111.893 108.800 0.000 0.000 2.414 78 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 78 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 78 G C 1.511 176.418 174.900 0.011 0.000 1.188 78 G CA 0.247 45.353 45.100 0.009 0.000 0.783 78 G HN 0.578 nan 8.290 nan 0.000 0.537 79 L N 0.794 122.025 121.223 0.013 0.000 2.265 79 L HA -0.066 4.275 4.340 0.002 0.000 0.215 79 L C 2.963 179.833 176.870 0.001 0.000 1.117 79 L CA 1.223 56.072 54.840 0.015 0.000 0.782 79 L CB -0.333 41.736 42.059 0.017 0.000 0.914 79 L HN 0.216 nan 8.230 nan 0.000 0.441 80 T N -0.544 114.001 114.554 -0.015 0.000 2.978 80 T HA -0.084 4.267 4.350 0.002 0.000 0.262 80 T C 1.773 176.432 174.700 -0.069 0.000 1.063 80 T CA 0.469 62.549 62.100 -0.033 0.000 1.140 80 T CB -0.000 68.846 68.868 -0.036 0.000 0.886 80 T HN 0.082 nan 8.240 nan 0.000 0.470 81 L N 1.187 122.359 121.223 -0.085 0.000 2.093 81 L HA 0.108 4.449 4.340 0.002 0.000 0.208 81 L C 2.056 178.797 176.870 -0.216 0.000 1.085 81 L CA 1.429 56.156 54.840 -0.188 0.000 0.755 81 L CB -0.710 41.257 42.059 -0.153 0.000 0.904 81 L HN 0.241 nan 8.230 nan 0.000 0.435 82 L N -0.905 120.318 121.223 -0.001 0.000 1.989 82 L HA -0.220 4.121 4.340 0.002 0.000 0.211 82 L C 2.645 179.572 176.870 0.094 0.000 1.071 82 L CA 1.358 56.299 54.840 0.168 0.000 0.749 82 L CB -1.005 41.117 42.059 0.105 0.000 0.890 82 L HN 0.338 nan 8.230 nan 0.000 0.431 83 A N -0.040 122.791 122.820 0.017 0.000 1.978 83 A HA -0.200 4.121 4.320 0.002 0.000 0.220 83 A C 2.464 180.035 177.584 -0.021 0.000 1.170 83 A CA 1.774 53.815 52.037 0.007 0.000 0.636 83 A CB -0.645 18.352 19.000 -0.006 0.000 0.810 83 A HN 0.451 nan 8.150 nan 0.000 0.448 84 A N -1.721 121.038 122.820 -0.102 0.000 2.015 84 A HA -0.008 4.313 4.320 0.002 0.000 0.219 84 A C 2.000 179.500 177.584 -0.139 0.000 1.163 84 A CA 1.230 53.170 52.037 -0.160 0.000 0.646 84 A CB -0.670 18.168 19.000 -0.271 0.000 0.806 84 A HN 0.647 nan 8.150 nan 0.000 0.448 85 Y N -0.568 119.710 120.300 -0.037 0.000 2.263 85 Y HA -0.102 4.449 4.550 0.002 0.000 0.292 85 Y C 2.441 178.323 175.900 -0.030 0.000 1.130 85 Y CA 0.808 58.882 58.100 -0.043 0.000 1.179 85 Y CB 0.105 38.532 38.460 -0.057 0.000 0.998 85 Y HN 0.115 nan 8.280 nan 0.000 0.532 86 R N -0.206 120.376 120.500 0.137 0.000 2.280 86 R HA 0.024 4.365 4.340 0.002 0.000 0.207 86 R C 2.030 178.360 176.300 0.050 0.000 1.043 86 R CA 0.735 56.882 56.100 0.079 0.000 1.006 86 R CB -1.123 29.214 30.300 0.061 0.000 0.885 86 R HN 0.389 nan 8.270 nan 0.000 0.467 87 G N 0.108 108.928 108.800 0.033 0.000 2.744 87 G HA2 -0.105 3.856 3.960 0.002 0.000 0.211 87 G HA3 -0.105 3.856 3.960 0.002 0.000 0.211 87 G C 0.602 175.512 174.900 0.015 0.000 1.146 87 G CA -0.273 44.835 45.100 0.014 0.000 0.787 87 G HN 0.178 nan 8.290 nan 0.000 0.534 88 N N 0.680 119.396 118.700 0.027 0.000 2.472 88 N HA 0.222 4.964 4.740 0.002 0.000 0.277 88 N C -1.765 173.768 175.510 0.038 0.000 1.081 88 N CA -1.666 51.400 53.050 0.027 0.000 0.973 88 N CB 2.461 40.969 38.487 0.034 0.000 1.105 88 N HN -0.190 nan 8.380 nan 0.000 0.470 89 P HA -0.032 nan 4.420 nan 0.000 0.216 89 P C 0.624 177.951 177.300 0.046 0.000 1.153 89 P CA 1.297 64.417 63.100 0.035 0.000 0.848 89 P CB 0.211 31.926 31.700 0.025 0.000 0.787 90 A N -0.856 121.990 122.820 0.043 0.000 2.119 90 A HA -0.073 4.249 4.320 0.002 0.000 0.217 90 A C 1.930 179.550 177.584 0.060 0.000 1.153 90 A CA 1.964 54.033 52.037 0.053 0.000 0.692 90 A CB -1.452 17.570 19.000 0.036 0.000 0.799 90 A HN 0.342 nan 8.150 nan 0.000 0.458 91 T N -4.056 110.528 114.554 0.050 0.000 2.985 91 T HA 0.127 4.478 4.350 0.002 0.000 0.254 91 T C 1.680 176.401 174.700 0.034 0.000 1.021 91 T CA 0.451 62.565 62.100 0.024 0.000 0.957 91 T CB -0.155 68.753 68.868 0.067 0.000 1.047 91 T HN 0.411 nan 8.240 nan 0.000 0.511 92 R N 1.851 122.389 120.500 0.064 0.000 2.133 92 R HA -0.146 4.195 4.340 0.002 0.000 0.247 92 R C 0.893 177.232 176.300 0.065 0.000 1.151 92 R CA 2.184 58.323 56.100 0.065 0.000 0.971 92 R CB -0.351 29.985 30.300 0.060 0.000 0.866 92 R HN 0.338 nan 8.270 nan 0.000 0.447 93 D N -0.103 120.361 120.400 0.107 0.000 2.349 93 D HA 0.082 4.723 4.640 0.002 0.000 0.214 93 D C 0.150 176.564 176.300 0.191 0.000 1.063 93 D CA 0.185 54.283 54.000 0.163 0.000 0.847 93 D CB 0.266 41.188 40.800 0.203 0.000 0.933 93 D HN 0.297 nan 8.370 nan 0.000 0.513 94 I N 3.892 124.447 120.570 -0.025 0.000 2.471 94 I HA 0.084 4.255 4.170 0.002 0.000 0.286 94 I C -1.970 174.014 176.117 -0.222 0.000 1.079 94 I CA -1.662 59.435 61.300 -0.339 0.000 1.398 94 I CB 0.737 38.456 38.000 -0.468 0.000 1.403 94 I HN -0.320 nan 8.210 nan 0.000 0.530 95 P HA 0.193 nan 4.420 nan 0.000 0.271 95 P C -0.722 176.428 177.300 -0.251 0.000 1.216 95 P CA 0.218 63.238 63.100 -0.133 0.000 0.771 95 P CB 0.940 32.637 31.700 -0.004 0.000 0.864 96 I N 3.967 124.380 120.570 -0.261 0.000 2.406 96 I HA 0.378 4.549 4.170 0.002 0.000 0.290 96 I C 0.354 176.295 176.117 -0.293 0.000 0.999 96 I CA -0.887 60.238 61.300 -0.292 0.000 1.124 96 I CB 1.632 39.467 38.000 -0.275 0.000 1.289 96 I HN 0.129 nan 8.210 nan 0.000 0.441 97 I N 7.058 127.470 120.570 -0.264 0.000 2.328 97 I HA 0.240 4.411 4.170 0.002 0.000 0.287 97 I C 0.107 176.136 176.117 -0.146 0.000 1.012 97 I CA -0.962 60.206 61.300 -0.220 0.000 1.195 97 I CB 1.446 39.338 38.000 -0.179 0.000 1.350 97 I HN 0.300 nan 8.210 nan 0.000 0.464 98 V N 5.729 125.569 119.914 -0.123 0.000 2.583 98 V HA 0.430 4.551 4.120 0.002 0.000 0.287 98 V C -0.153 175.880 176.094 -0.103 0.000 1.051 98 V CA -0.508 61.751 62.300 -0.068 0.000 1.010 98 V CB 1.084 32.910 31.823 0.005 0.000 0.988 98 V HN 0.507 nan 8.190 nan 0.000 0.478 99 L N 4.669 125.844 121.223 -0.080 0.000 2.280 99 L HA 0.530 4.871 4.340 0.002 0.000 0.287 99 L C 0.402 177.209 176.870 -0.105 0.000 1.023 99 L CA 0.040 54.814 54.840 -0.109 0.000 0.819 99 L CB 1.560 43.594 42.059 -0.042 0.000 1.212 99 L HN 0.883 nan 8.230 nan 0.000 0.420 100 S N 1.762 117.338 115.700 -0.207 0.000 2.525 100 S HA 0.414 4.885 4.470 0.002 0.000 0.290 100 S C -0.259 174.297 174.600 -0.072 0.000 1.152 100 S CA -0.363 57.763 58.200 -0.122 0.000 1.072 100 S CB 1.575 64.659 63.200 -0.194 0.000 1.027 100 S HN 0.583 nan 8.310 nan 0.000 0.500 101 T N 3.776 118.323 114.554 -0.012 0.000 2.767 101 T HA 0.335 4.686 4.350 0.002 0.000 0.288 101 T C 0.069 174.776 174.700 0.013 0.000 0.963 101 T CA -0.364 61.736 62.100 -0.001 0.000 1.019 101 T CB -0.010 68.866 68.868 0.013 0.000 0.923 101 T HN 0.782 nan 8.240 nan 0.000 0.468 102 K N 2.097 122.501 120.400 0.007 0.000 3.281 102 K HA -0.209 4.112 4.320 0.002 0.000 0.308 102 K C 0.310 176.930 176.600 0.034 0.000 1.218 102 K CA 1.626 57.924 56.287 0.018 0.000 0.923 102 K CB -1.651 30.861 32.500 0.021 0.000 1.222 102 K HN 1.067 nan 8.250 nan 0.000 0.440 103 E N -0.003 120.223 120.200 0.044 0.000 8.699 103 E HA -0.204 4.147 4.350 0.002 0.000 0.471 103 E C -0.745 175.925 176.600 0.118 0.000 1.169 103 E CA 1.523 57.981 56.400 0.097 0.000 2.050 103 E CB -0.612 29.142 29.700 0.089 0.000 1.006 103 E HN 0.401 nan 8.360 nan 0.000 0.262 104 E N 0.651 120.955 120.200 0.172 0.000 2.597 104 E HA 0.129 4.480 4.350 0.002 0.000 0.150 104 E C -2.381 174.275 176.600 0.093 0.000 0.871 104 E CA -0.179 56.294 56.400 0.122 0.000 1.364 104 E CB 0.453 30.222 29.700 0.115 0.000 1.061 104 E HN 0.213 nan 8.360 nan 0.000 0.514 105 P HA -0.249 nan 4.420 nan 0.000 0.023 105 P C 0.248 177.537 177.300 -0.018 0.000 0.582 105 P CA 1.938 65.040 63.100 0.002 0.000 1.020 105 P CB -0.696 31.018 31.700 0.023 0.000 1.865 106 T N -7.532 107.012 114.554 -0.016 0.000 3.555 106 T HA 0.001 4.352 4.350 0.002 0.000 0.290 106 T C 1.261 175.957 174.700 -0.006 0.000 0.893 106 T CA 0.252 62.346 62.100 -0.009 0.000 1.029 106 T CB -0.430 68.444 68.868 0.009 0.000 1.188 106 T HN -0.075 nan 8.240 nan 0.000 0.526 107 V N 2.650 122.572 119.914 0.013 0.000 2.343 107 V HA -0.102 4.019 4.120 0.002 0.000 0.247 107 V C 2.758 178.850 176.094 -0.004 0.000 1.051 107 V CA 2.381 64.700 62.300 0.032 0.000 1.036 107 V CB -0.833 31.041 31.823 0.085 0.000 0.654 107 V HN 0.524 nan 8.190 nan 0.000 0.451 108 K N 0.247 120.582 120.400 -0.108 0.000 2.032 108 K HA -0.326 3.995 4.320 0.002 0.000 0.218 108 K C 2.526 179.107 176.600 -0.033 0.000 1.054 108 K CA 2.330 58.437 56.287 -0.300 0.000 0.941 108 K CB -0.488 31.672 32.500 -0.566 0.000 0.720 108 K HN 0.411 nan 8.250 nan 0.000 0.449 109 S N -0.519 115.160 115.700 -0.036 0.000 2.356 109 S HA -0.144 4.327 4.470 0.002 0.000 0.223 109 S C 1.945 176.590 174.600 0.075 0.000 1.032 109 S CA 1.370 59.578 58.200 0.012 0.000 1.005 109 S CB -0.395 62.791 63.200 -0.024 0.000 0.867 109 S HN 0.502 nan 8.310 nan 0.000 0.449 110 A N 1.388 124.235 122.820 0.045 0.000 1.940 110 A HA 0.115 4.436 4.320 0.002 0.000 0.219 110 A C 2.452 180.075 177.584 0.065 0.000 1.176 110 A CA 1.982 54.048 52.037 0.049 0.000 0.631 110 A CB -1.391 17.628 19.000 0.031 0.000 0.814 110 A HN 0.758 nan 8.150 nan 0.000 0.446 111 A N -1.023 121.836 122.820 0.064 0.000 1.883 111 A HA -0.064 4.257 4.320 0.002 0.000 0.217 111 A C 1.969 179.545 177.584 -0.014 0.000 1.186 111 A CA 1.662 53.709 52.037 0.017 0.000 0.624 111 A CB -0.806 18.189 19.000 -0.009 0.000 0.822 111 A HN 0.478 nan 8.150 nan 0.000 0.444 112 F N 0.085 120.029 119.950 -0.009 0.000 2.186 112 F HA -0.067 4.461 4.527 0.002 0.000 0.299 112 F C 2.784 178.590 175.800 0.010 0.000 1.090 112 F CA 1.018 59.020 58.000 0.004 0.000 1.307 112 F CB -0.427 38.566 39.000 -0.011 0.000 1.019 112 F HN 0.261 nan 8.300 nan 0.000 0.489 113 A N -0.043 122.887 122.820 0.184 0.000 1.933 113 A HA -0.084 4.237 4.320 0.002 0.000 0.218 113 A C 2.337 179.964 177.584 0.071 0.000 1.175 113 A CA 1.630 53.731 52.037 0.106 0.000 0.628 113 A CB -1.251 17.794 19.000 0.074 0.000 0.814 113 A HN 0.289 nan 8.150 nan 0.000 0.444 114 A N -2.184 120.668 122.820 0.054 0.000 2.172 114 A HA 0.353 4.674 4.320 0.002 0.000 0.216 114 A C 1.817 179.418 177.584 0.030 0.000 1.154 114 A CA 1.706 53.763 52.037 0.034 0.000 0.701 114 A CB -0.634 18.381 19.000 0.025 0.000 0.789 114 A HN 1.794 nan 8.150 nan 0.000 0.465 115 G N -2.900 105.913 108.800 0.022 0.000 2.318 115 G HA2 0.247 4.208 3.960 0.002 0.000 0.172 115 G HA3 0.247 4.208 3.960 0.002 0.000 0.172 115 G C 0.412 175.280 174.900 -0.055 0.000 1.002 115 G CA 0.051 45.158 45.100 0.011 0.000 0.697 115 G HN 1.388 nan 8.290 nan 0.000 0.483 116 A N 0.062 122.795 122.820 -0.145 0.000 2.507 116 A HA 0.598 4.919 4.320 0.002 0.000 0.235 116 A C 0.913 178.268 177.584 -0.381 0.000 1.070 116 A CA 1.308 53.149 52.037 -0.327 0.000 0.768 116 A CB 0.095 18.781 19.000 -0.524 0.000 1.011 116 A HN 0.505 nan 8.150 nan 0.000 0.502 117 N N -0.780 117.723 118.700 -0.329 0.000 2.257 117 N HA 0.159 4.900 4.740 0.002 0.000 0.200 117 N C -0.844 174.653 175.510 -0.021 0.000 1.163 117 N CA 0.108 53.099 53.050 -0.098 0.000 0.891 117 N CB 0.627 39.099 38.487 -0.025 0.000 1.067 117 N HN 0.699 nan 8.380 nan 0.000 0.497 118 D N -1.019 119.236 120.400 -0.241 0.000 2.609 118 D HA 0.212 4.853 4.640 0.002 0.000 0.239 118 D C -1.968 174.320 176.300 -0.020 0.000 1.229 118 D CA -0.577 53.431 54.000 0.014 0.000 0.808 118 D CB 1.475 42.279 40.800 0.006 0.000 1.448 118 D HN -0.135 nan 8.370 nan 0.000 0.433 119 Y N 2.097 122.435 120.300 0.064 0.000 2.338 119 Y HA 0.602 5.153 4.550 0.002 0.000 0.333 119 Y C -1.503 174.439 175.900 0.071 0.000 0.968 119 Y CA -0.601 57.535 58.100 0.059 0.000 1.123 119 Y CB 0.872 39.474 38.460 0.236 0.000 1.165 119 Y HN 0.303 nan 8.280 nan 0.000 0.452 120 L N 6.494 127.522 121.223 -0.325 0.000 2.365 120 L HA 0.547 4.888 4.340 0.002 0.000 0.273 120 L C -0.917 175.712 176.870 -0.401 0.000 1.000 120 L CA -1.433 53.252 54.840 -0.259 0.000 0.819 120 L CB 2.185 44.173 42.059 -0.118 0.000 1.284 120 L HN 0.333 nan 8.230 nan 0.000 0.418 121 V N 4.127 123.880 119.914 -0.268 0.000 2.387 121 V HA 0.098 4.219 4.120 0.002 0.000 0.260 121 V C 0.356 176.379 176.094 -0.119 0.000 1.054 121 V CA -0.851 61.325 62.300 -0.206 0.000 0.967 121 V CB 0.413 32.176 31.823 -0.099 0.000 1.036 121 V HN 0.614 nan 8.190 nan 0.000 0.481 122 K N 5.814 126.148 120.400 -0.111 0.000 2.587 122 K HA -0.194 4.127 4.320 0.002 0.000 0.252 122 K C 0.221 176.797 176.600 -0.040 0.000 1.092 122 K CA 0.625 56.877 56.287 -0.059 0.000 1.135 122 K CB -0.577 31.903 32.500 -0.034 0.000 0.921 122 K HN 0.736 nan 8.250 nan 0.000 0.504 123 L N 1.115 122.319 121.223 -0.032 0.000 3.460 123 L HA -0.241 4.100 4.340 0.002 0.000 0.626 123 L C -0.941 175.915 176.870 -0.023 0.000 1.036 123 L CA -0.228 54.599 54.840 -0.022 0.000 1.167 123 L CB -1.124 40.923 42.059 -0.020 0.000 1.331 123 L HN 0.535 nan 8.230 nan 0.000 0.754 124 P HA 0.221 nan 4.420 nan 0.000 0.297 124 P C -0.350 176.943 177.300 -0.012 0.000 1.303 124 P CA -0.404 62.688 63.100 -0.014 0.000 0.753 124 P CB 0.730 32.425 31.700 -0.008 0.000 1.281 125 D N -0.884 119.511 120.400 -0.009 0.000 2.345 125 D HA 0.171 4.812 4.640 0.002 0.000 0.247 125 D C 1.403 177.699 176.300 -0.007 0.000 1.108 125 D CA -0.035 53.959 54.000 -0.011 0.000 0.894 125 D CB 1.233 42.028 40.800 -0.009 0.000 1.203 125 D HN 0.356 nan 8.370 nan 0.000 0.430 126 A N 3.196 126.008 122.820 -0.013 0.000 2.054 126 A HA -0.272 4.049 4.320 0.002 0.000 0.225 126 A C 2.060 179.644 177.584 0.001 0.000 1.209 126 A CA 1.464 53.495 52.037 -0.011 0.000 0.678 126 A CB -0.632 18.356 19.000 -0.020 0.000 0.823 126 A HN 0.714 nan 8.150 nan 0.000 0.484 127 I N -1.500 119.070 120.570 0.001 0.000 2.163 127 I HA -0.212 3.959 4.170 0.002 0.000 0.240 127 I C 2.626 178.752 176.117 0.014 0.000 1.081 127 I CA 1.838 63.142 61.300 0.007 0.000 1.353 127 I CB -0.324 37.679 38.000 0.004 0.000 1.054 127 I HN 0.547 nan 8.210 nan 0.000 0.407 128 E N 0.787 120.995 120.200 0.012 0.000 2.152 128 E HA -0.238 4.113 4.350 0.002 0.000 0.192 128 E C 2.203 178.822 176.600 0.033 0.000 0.983 128 E CA 0.701 57.113 56.400 0.019 0.000 0.818 128 E CB 0.138 29.846 29.700 0.015 0.000 0.758 128 E HN 0.263 nan 8.360 nan 0.000 0.467 129 L N 0.820 122.060 121.223 0.028 0.000 1.955 129 L HA -0.199 4.142 4.340 0.002 0.000 0.213 129 L C 2.622 179.527 176.870 0.059 0.000 1.072 129 L CA 2.200 57.063 54.840 0.038 0.000 0.755 129 L CB -0.871 41.200 42.059 0.021 0.000 0.888 129 L HN 0.211 nan 8.230 nan 0.000 0.432 130 V N -2.047 117.895 119.914 0.048 0.000 2.490 130 V HA -0.186 3.935 4.120 0.002 0.000 0.250 130 V C 2.485 178.624 176.094 0.076 0.000 1.061 130 V CA 1.558 63.893 62.300 0.059 0.000 1.064 130 V CB -1.948 29.899 31.823 0.040 0.000 0.670 130 V HN 0.515 nan 8.190 nan 0.000 0.461 131 A N 1.032 123.891 122.820 0.065 0.000 1.865 131 A HA -0.209 4.113 4.320 0.002 0.000 0.217 131 A C 2.453 180.107 177.584 0.116 0.000 1.191 131 A CA 2.281 54.361 52.037 0.071 0.000 0.623 131 A CB -0.634 18.388 19.000 0.036 0.000 0.826 131 A HN 0.589 nan 8.150 nan 0.000 0.444 132 R N -0.777 119.800 120.500 0.129 0.000 2.092 132 R HA 0.048 4.389 4.340 0.002 0.000 0.231 132 R C 2.060 178.563 176.300 0.338 0.000 1.119 132 R CA 1.302 57.544 56.100 0.237 0.000 0.970 132 R CB -0.431 30.013 30.300 0.241 0.000 0.864 132 R HN 0.563 nan 8.270 nan 0.000 0.440 133 I N 0.528 121.222 120.570 0.207 0.000 2.226 133 I HA -0.296 3.875 4.170 0.002 0.000 0.245 133 I C 2.407 178.621 176.117 0.161 0.000 1.100 133 I CA 1.490 62.894 61.300 0.173 0.000 1.374 133 I CB -0.192 37.877 38.000 0.115 0.000 1.057 133 I HN 0.174 nan 8.210 nan 0.000 0.413 134 R N -0.680 119.900 120.500 0.134 0.000 2.119 134 R HA -0.157 4.184 4.340 0.002 0.000 0.222 134 R C 2.329 178.680 176.300 0.085 0.000 1.088 134 R CA 1.076 57.234 56.100 0.097 0.000 0.984 134 R CB -0.376 29.971 30.300 0.078 0.000 0.884 134 R HN 0.328 nan 8.270 nan 0.000 0.447 135 Y N 0.894 121.187 120.300 -0.012 0.000 2.181 135 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 135 Y C 1.834 177.651 175.900 -0.139 0.000 1.146 135 Y CA 1.840 59.877 58.100 -0.105 0.000 1.164 135 Y CB -0.113 38.226 38.460 -0.203 0.000 0.982 135 Y HN 0.126 nan 8.280 nan 0.000 0.515 136 H N -1.637 117.500 119.070 0.110 0.000 2.403 136 H HA -0.054 4.503 4.556 0.002 0.000 0.298 136 H C 2.404 177.732 175.328 0.001 0.000 1.059 136 H CA 1.486 57.561 56.048 0.044 0.000 1.363 136 H CB -0.086 29.730 29.762 0.090 0.000 1.410 136 H HN 0.207 nan 8.280 nan 0.000 0.528 137 S N 0.292 116.068 115.700 0.127 0.000 2.356 137 S HA -0.175 4.296 4.470 0.002 0.000 0.223 137 S C 2.058 176.702 174.600 0.074 0.000 1.032 137 S CA 1.128 59.390 58.200 0.103 0.000 1.005 137 S CB -0.124 63.124 63.200 0.080 0.000 0.867 137 S HN 0.371 nan 8.310 nan 0.000 0.449 138 R N 1.060 121.552 120.500 -0.013 0.000 2.091 138 R HA -0.109 4.232 4.340 0.002 0.000 0.238 138 R C 2.511 178.752 176.300 -0.099 0.000 1.136 138 R CA 1.719 57.780 56.100 -0.066 0.000 0.959 138 R CB -0.566 29.662 30.300 -0.119 0.000 0.856 138 R HN 0.350 nan 8.270 nan 0.000 0.437 139 S N -0.488 115.114 115.700 -0.162 0.000 2.348 139 S HA -0.222 4.249 4.470 0.002 0.000 0.221 139 S C 1.744 176.334 174.600 -0.018 0.000 1.033 139 S CA 1.435 59.547 58.200 -0.146 0.000 1.010 139 S CB -0.520 62.562 63.200 -0.196 0.000 0.891 139 S HN 0.569 nan 8.310 nan 0.000 0.442 140 Y N 2.222 122.483 120.300 -0.064 0.000 2.128 140 Y HA -0.139 4.413 4.550 0.002 0.000 0.284 140 Y C 1.991 177.860 175.900 -0.051 0.000 1.154 140 Y CA 1.737 59.812 58.100 -0.041 0.000 1.149 140 Y CB -0.484 37.961 38.460 -0.025 0.000 0.976 140 Y HN 0.232 nan 8.280 nan 0.000 0.505 141 I N 0.719 121.271 120.570 -0.030 0.000 2.118 141 I HA -0.374 3.797 4.170 0.002 0.000 0.241 141 I C 2.729 178.740 176.117 -0.176 0.000 1.070 141 I CA 1.680 62.908 61.300 -0.120 0.000 1.327 141 I CB -2.093 35.895 38.000 -0.021 0.000 1.034 141 I HN 0.396 nan 8.210 nan 0.000 0.405 142 A N 1.068 123.806 122.820 -0.137 0.000 1.873 142 A HA -0.211 4.110 4.320 0.002 0.000 0.218 142 A C 2.441 179.916 177.584 -0.181 0.000 1.193 142 A CA 1.700 53.652 52.037 -0.143 0.000 0.629 142 A CB -1.034 17.892 19.000 -0.124 0.000 0.826 142 A HN 0.429 nan 8.150 nan 0.000 0.447 143 L N -0.726 120.382 121.223 -0.191 0.000 2.042 143 L HA -0.261 4.080 4.340 0.002 0.000 0.210 143 L C 2.954 179.678 176.870 -0.243 0.000 1.076 143 L CA 1.424 56.146 54.840 -0.198 0.000 0.749 143 L CB -0.540 41.420 42.059 -0.164 0.000 0.893 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 Q N -0.180 119.420 119.800 -0.334 0.000 2.079 144 Q HA -0.210 4.131 4.340 0.002 0.000 0.200 144 Q C 2.175 178.052 176.000 -0.206 0.000 0.974 144 Q CA 1.493 57.110 55.803 -0.311 0.000 0.840 144 Q CB -0.298 28.184 28.738 -0.427 0.000 0.898 144 Q HN 0.637 nan 8.270 nan 0.000 0.430 145 Q N 0.124 119.810 119.800 -0.191 0.000 2.172 145 Q HA -0.072 4.270 4.340 0.002 0.000 0.200 145 Q C 2.173 178.065 176.000 -0.181 0.000 0.964 145 Q CA 0.624 56.337 55.803 -0.150 0.000 0.855 145 Q CB -0.123 28.540 28.738 -0.126 0.000 0.918 145 Q HN 0.248 nan 8.270 nan 0.000 0.444 146 R N 1.027 121.383 120.500 -0.241 0.000 2.081 146 R HA -0.167 4.174 4.340 0.002 0.000 0.235 146 R C 1.135 177.189 176.300 -0.409 0.000 1.131 146 R CA 1.724 57.588 56.100 -0.393 0.000 0.960 146 R CB 0.040 30.072 30.300 -0.446 0.000 0.856 146 R HN 0.226 nan 8.270 nan 0.000 0.436 147 D N -0.125 120.134 120.400 -0.234 0.000 2.269 147 D HA -0.138 4.503 4.640 0.002 0.000 0.208 147 D C 1.543 177.822 176.300 -0.035 0.000 0.963 147 D CA 0.896 54.839 54.000 -0.095 0.000 0.864 147 D CB 0.046 40.811 40.800 -0.060 0.000 0.936 147 D HN 0.479 nan 8.370 nan 0.000 0.505 148 E N 0.463 120.621 120.200 -0.069 0.000 2.122 148 E HA -0.018 4.334 4.350 0.002 0.000 0.190 148 E C 1.977 178.572 176.600 -0.009 0.000 0.977 148 E CA 0.569 56.949 56.400 -0.034 0.000 0.820 148 E CB 0.195 29.865 29.700 -0.050 0.000 0.770 148 E HN 0.122 nan 8.360 nan 0.000 0.462 149 A N 0.391 123.190 122.820 -0.035 0.000 1.872 149 A HA -0.137 4.184 4.320 0.002 0.000 0.214 149 A C 1.978 179.638 177.584 0.127 0.000 1.187 149 A CA 1.031 53.074 52.037 0.009 0.000 0.614 149 A CB -1.042 17.933 19.000 -0.043 0.000 0.826 149 A HN 0.461 nan 8.150 nan 0.000 0.442 150 Y N -0.467 119.821 120.300 -0.021 0.000 2.151 150 Y HA -0.298 4.253 4.550 0.001 0.000 0.284 150 Y C 2.867 178.758 175.900 -0.015 0.000 1.166 150 Y CA 1.511 59.601 58.100 -0.017 0.000 1.163 150 Y CB -0.109 38.341 38.460 -0.018 0.000 0.974 150 Y HN 0.355 nan 8.280 nan 0.000 0.511 151 R N 0.756 121.349 120.500 0.156 0.000 2.070 151 R HA -0.176 4.166 4.340 0.002 0.000 0.233 151 R C 2.355 178.685 176.300 0.050 0.000 1.137 151 R CA 1.385 57.531 56.100 0.076 0.000 0.945 151 R CB -0.481 29.848 30.300 0.048 0.000 0.845 151 R HN 0.254 nan 8.270 nan 0.000 0.430 152 A N 1.119 123.967 122.820 0.047 0.000 2.015 152 A HA -0.115 4.206 4.320 0.002 0.000 0.219 152 A C 2.012 179.616 177.584 0.034 0.000 1.163 152 A CA 0.913 52.969 52.037 0.031 0.000 0.646 152 A CB -0.424 18.590 19.000 0.023 0.000 0.806 152 A HN 0.398 nan 8.150 nan 0.000 0.448 153 L N 0.089 121.344 121.223 0.054 0.000 2.005 153 L HA -0.112 4.229 4.340 0.002 0.000 0.207 153 L C 2.469 179.349 176.870 0.017 0.000 1.072 153 L CA 1.925 56.792 54.840 0.044 0.000 0.744 153 L CB -0.543 41.562 42.059 0.077 0.000 0.895 153 L HN 0.348 nan 8.230 nan 0.000 0.433 154 R N -0.550 119.955 120.500 0.009 0.000 2.120 154 R HA -0.196 4.146 4.340 0.002 0.000 0.234 154 R C 2.210 178.508 176.300 -0.003 0.000 1.123 154 R CA 1.533 57.626 56.100 -0.011 0.000 0.975 154 R CB -0.458 29.829 30.300 -0.020 0.000 0.866 154 R HN 0.552 nan 8.270 nan 0.000 0.446 155 E N 0.443 120.646 120.200 0.005 0.000 2.047 155 E HA -0.166 4.185 4.350 0.002 0.000 0.191 155 E C 2.025 178.627 176.600 0.003 0.000 0.987 155 E CA 1.275 57.678 56.400 0.005 0.000 0.799 155 E CB 0.044 29.748 29.700 0.008 0.000 0.752 155 E HN 0.120 nan 8.360 nan 0.000 0.449 156 S N -0.287 115.417 115.700 0.006 0.000 2.356 156 S HA -0.167 4.304 4.470 0.002 0.000 0.223 156 S C 1.973 176.574 174.600 0.001 0.000 1.032 156 S CA 1.028 59.231 58.200 0.005 0.000 1.005 156 S CB -0.126 63.080 63.200 0.009 0.000 0.867 156 S HN 0.242 nan 8.310 nan 0.000 0.449 157 Q N 0.627 120.427 119.800 -0.001 0.000 2.135 157 Q HA -0.106 4.236 4.340 0.002 0.000 0.204 157 Q C 2.325 178.321 176.000 -0.007 0.000 0.981 157 Q CA 1.252 57.052 55.803 -0.006 0.000 0.856 157 Q CB -0.599 28.132 28.738 -0.012 0.000 0.902 157 Q HN 0.520 nan 8.270 nan 0.000 0.425 158 Q N 0.408 120.204 119.800 -0.007 0.000 2.050 158 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 158 Q C 2.031 178.028 176.000 -0.005 0.000 0.980 158 Q CA 1.552 57.350 55.803 -0.007 0.000 0.840 158 Q CB -0.211 28.523 28.738 -0.007 0.000 0.898 158 Q HN 0.380 nan 8.270 nan 0.000 0.424 159 Q N 0.442 120.240 119.800 -0.003 0.000 2.077 159 Q HA -0.122 4.219 4.340 0.002 0.000 0.206 159 Q C 2.090 178.089 176.000 -0.002 0.000 0.989 159 Q CA 1.478 57.280 55.803 -0.002 0.000 0.853 159 Q CB -0.327 28.411 28.738 -0.000 0.000 0.907 159 Q HN 0.389 nan 8.270 nan 0.000 0.418 160 L N -0.496 120.726 121.223 -0.002 0.000 2.056 160 L HA -0.142 4.199 4.340 0.002 0.000 0.207 160 L C 2.307 179.175 176.870 -0.003 0.000 1.078 160 L CA 0.791 55.630 54.840 -0.002 0.000 0.749 160 L CB -0.649 41.409 42.059 -0.001 0.000 0.901 160 L HN 0.321 nan 8.230 nan 0.000 0.433 161 L N 0.384 121.604 121.223 -0.005 0.000 2.012 161 L HA -0.243 4.098 4.340 0.002 0.000 0.210 161 L C 2.519 179.385 176.870 -0.006 0.000 1.073 161 L CA 1.940 56.776 54.840 -0.007 0.000 0.748 161 L CB -0.671 41.383 42.059 -0.009 0.000 0.891 161 L HN 0.329 nan 8.230 nan 0.000 0.431 162 E N -1.247 118.950 120.200 -0.006 0.000 2.058 162 E HA -0.251 4.100 4.350 0.002 0.000 0.194 162 E C 1.845 178.442 176.600 -0.005 0.000 0.997 162 E CA 2.019 58.415 56.400 -0.006 0.000 0.801 162 E CB -0.170 29.527 29.700 -0.005 0.000 0.746 162 E HN 0.604 nan 8.360 nan 0.000 0.450 163 T N 0.511 115.063 114.554 -0.004 0.000 2.708 163 T HA -0.170 4.181 4.350 0.002 0.000 0.266 163 T C 1.697 176.394 174.700 -0.004 0.000 1.037 163 T CA 1.473 63.571 62.100 -0.003 0.000 1.146 163 T CB -0.506 68.361 68.868 -0.002 0.000 0.865 163 T HN 0.276 nan 8.240 nan 0.000 0.435 164 N N 0.715 119.412 118.700 -0.004 0.000 2.104 164 N HA -0.030 4.711 4.740 0.002 0.000 0.190 164 N C 1.742 177.248 175.510 -0.007 0.000 1.024 164 N CA 1.002 54.049 53.050 -0.004 0.000 0.853 164 N CB -0.391 38.094 38.487 -0.004 0.000 1.008 164 N HN 0.306 nan 8.380 nan 0.000 0.424 165 L N -0.598 120.619 121.223 -0.009 0.000 2.046 165 L HA -0.147 4.194 4.340 0.002 0.000 0.208 165 L C 2.188 179.051 176.870 -0.013 0.000 1.077 165 L CA 0.739 55.572 54.840 -0.012 0.000 0.747 165 L CB -0.448 41.604 42.059 -0.012 0.000 0.896 165 L HN 0.107 nan 8.230 nan 0.000 0.432 166 V N 0.102 120.011 119.914 -0.010 0.000 2.343 166 V HA -0.285 3.837 4.120 0.002 0.000 0.247 166 V C 2.354 178.442 176.094 -0.010 0.000 1.051 166 V CA 1.600 63.895 62.300 -0.009 0.000 1.036 166 V CB -0.303 31.516 31.823 -0.006 0.000 0.654 166 V HN 0.352 nan 8.190 nan 0.000 0.451 167 L N -0.796 120.423 121.223 -0.008 0.000 2.093 167 L HA -0.205 4.136 4.340 0.002 0.000 0.208 167 L C 2.663 179.527 176.870 -0.010 0.000 1.085 167 L CA 1.457 56.294 54.840 -0.006 0.000 0.755 167 L CB -0.637 41.421 42.059 -0.001 0.000 0.904 167 L HN 0.379 nan 8.230 nan 0.000 0.435 168 Q N -0.050 119.740 119.800 -0.016 0.000 2.061 168 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 168 Q C 2.393 178.368 176.000 -0.042 0.000 0.984 168 Q CA 1.568 57.353 55.803 -0.029 0.000 0.846 168 Q CB -0.108 28.610 28.738 -0.033 0.000 0.902 168 Q HN 0.472 nan 8.270 nan 0.000 0.421 169 R N 0.156 120.636 120.500 -0.034 0.000 2.081 169 R HA -0.152 4.189 4.340 0.002 0.000 0.235 169 R C 2.347 178.630 176.300 -0.028 0.000 1.131 169 R CA 1.100 57.179 56.100 -0.035 0.000 0.960 169 R CB -0.408 29.878 30.300 -0.024 0.000 0.856 169 R HN 0.173 nan 8.270 nan 0.000 0.436 170 L N 0.307 121.518 121.223 -0.019 0.000 2.027 170 L HA -0.113 4.228 4.340 0.002 0.000 0.206 170 L C 1.970 178.834 176.870 -0.010 0.000 1.074 170 L CA 1.846 56.679 54.840 -0.013 0.000 0.745 170 L CB -0.216 41.839 42.059 -0.008 0.000 0.898 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 M N 0.117 119.713 119.600 -0.007 0.000 2.287 171 M HA 0.039 4.520 4.480 0.002 0.000 0.266 171 M C 1.073 177.382 176.300 0.015 0.000 1.079 171 M CA 1.243 56.548 55.300 0.008 0.000 1.146 171 M CB -1.241 31.369 32.600 0.017 0.000 1.374 171 M HN 0.634 nan 8.290 nan 0.000 0.435 172 N N -1.777 116.903 118.700 -0.034 0.000 2.184 172 N HA 0.128 4.869 4.740 0.002 0.000 0.234 172 N C -0.194 175.210 175.510 -0.176 0.000 1.282 172 N CA -0.264 52.733 53.050 -0.088 0.000 0.877 172 N CB 0.518 38.884 38.487 -0.201 0.000 1.184 172 N HN -0.059 nan 8.380 nan 0.000 0.510 173 S N 0.025 115.665 115.700 -0.099 0.000 2.542 173 S HA 0.290 4.761 4.470 0.002 0.000 0.293 173 S C -1.953 172.625 174.600 -0.035 0.000 1.089 173 S CA -0.785 57.367 58.200 -0.079 0.000 0.961 173 S CB 1.155 64.306 63.200 -0.081 0.000 1.062 173 S HN 0.247 nan 8.310 nan 0.000 0.483 174 D N 3.007 123.395 120.400 -0.020 0.000 2.373 174 D HA 0.288 4.930 4.640 0.002 0.000 0.227 174 D C 1.329 177.625 176.300 -0.006 0.000 1.091 174 D CA -0.236 53.756 54.000 -0.013 0.000 0.840 174 D CB 1.305 42.099 40.800 -0.010 0.000 1.060 174 D HN 0.730 nan 8.370 nan 0.000 0.502 175 G N 4.019 112.814 108.800 -0.008 0.000 2.529 175 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 175 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 175 G C 1.315 176.220 174.900 0.009 0.000 1.177 175 G CA 0.778 45.877 45.100 -0.001 0.000 0.773 175 G HN 0.517 nan 8.290 nan 0.000 0.573 176 L N 1.195 122.427 121.223 0.015 0.000 1.948 176 L HA -0.050 4.291 4.340 0.002 0.000 0.212 176 L C 3.267 180.158 176.870 0.036 0.000 1.074 176 L CA 3.244 58.101 54.840 0.029 0.000 0.753 176 L CB -1.220 40.860 42.059 0.034 0.000 0.888 176 L HN 0.397 nan 8.230 nan 0.000 0.432 177 T N -3.329 111.254 114.554 0.048 0.000 2.995 177 T HA 0.141 4.492 4.350 0.002 0.000 0.269 177 T C 1.574 176.300 174.700 0.044 0.000 1.091 177 T CA 0.856 62.998 62.100 0.069 0.000 1.128 177 T CB -0.546 68.409 68.868 0.145 0.000 0.891 177 T HN 0.841 nan 8.240 nan 0.000 0.492 178 G N 1.051 109.868 108.800 0.028 0.000 2.179 178 G HA2 -0.213 3.748 3.960 0.002 0.000 0.260 178 G HA3 -0.213 3.748 3.960 0.002 0.000 0.260 178 G C 0.034 174.942 174.900 0.014 0.000 0.977 178 G CA 0.385 45.492 45.100 0.011 0.000 0.641 178 G HN 0.645 nan 8.290 nan 0.000 0.533 179 L N 0.512 121.759 121.223 0.040 0.000 2.488 179 L HA 0.621 4.962 4.340 0.002 0.000 0.249 179 L C 1.494 178.389 176.870 0.042 0.000 1.151 179 L CA -0.122 54.751 54.840 0.056 0.000 0.806 179 L CB 0.847 42.974 42.059 0.113 0.000 1.261 179 L HN 0.246 nan 8.230 nan 0.000 0.484 180 S N 0.607 116.356 115.700 0.081 0.000 2.564 180 S HA 0.097 4.568 4.470 0.002 0.000 0.278 180 S C -0.066 174.610 174.600 0.127 0.000 1.333 180 S CA -0.820 57.443 58.200 0.104 0.000 1.048 180 S CB 0.319 63.712 63.200 0.322 0.000 0.900 180 S HN 0.684 nan 8.310 nan 0.000 0.505 181 N N 3.569 122.327 118.700 0.096 0.000 2.381 181 N HA 0.221 4.962 4.740 0.002 0.000 0.289 181 N C 1.013 176.594 175.510 0.119 0.000 1.288 181 N CA -0.435 52.652 53.050 0.062 0.000 0.960 181 N CB -0.037 38.459 38.487 0.015 0.000 1.116 181 N HN 0.708 nan 8.380 nan 0.000 0.557 182 R N -0.693 119.807 120.500 0.000 0.000 2.073 182 R HA -0.024 4.317 4.340 0.002 0.000 0.229 182 R C 2.136 178.479 176.300 0.072 0.000 1.120 182 R CA 1.291 57.350 56.100 -0.068 0.000 0.967 182 R CB -0.116 29.957 30.300 -0.379 0.000 0.862 182 R HN 0.762 nan 8.270 nan 0.000 0.436 183 R N -1.581 118.959 120.500 0.066 0.000 2.115 183 R HA -0.111 4.230 4.340 0.002 0.000 0.226 183 R C 2.095 178.481 176.300 0.144 0.000 1.100 183 R CA 1.765 57.919 56.100 0.089 0.000 0.980 183 R CB -0.857 29.476 30.300 0.056 0.000 0.875 183 R HN 0.327 nan 8.270 nan 0.000 0.445 184 H N 0.174 119.298 119.070 0.091 0.000 2.321 184 H HA -0.126 4.431 4.556 0.002 0.000 0.300 184 H C 1.597 177.021 175.328 0.161 0.000 1.087 184 H CA 2.061 58.168 56.048 0.097 0.000 1.319 184 H CB -0.265 29.544 29.762 0.079 0.000 1.379 184 H HN 0.254 nan 8.280 nan 0.000 0.501 185 F N 1.157 121.174 119.950 0.112 0.000 2.075 185 F HA -0.187 4.341 4.527 0.002 0.000 0.297 185 F C 1.966 177.829 175.800 0.105 0.000 1.113 185 F CA 2.004 60.081 58.000 0.129 0.000 1.218 185 F CB -0.376 38.779 39.000 0.258 0.000 0.984 185 F HN 0.195 nan 8.300 nan 0.000 0.472 186 D N 0.231 120.810 120.400 0.299 0.000 2.123 186 D HA -0.218 4.423 4.640 0.002 0.000 0.196 186 D C 2.182 178.344 176.300 -0.229 0.000 0.992 186 D CA 1.541 55.617 54.000 0.127 0.000 0.833 186 D CB -0.427 40.527 40.800 0.257 0.000 0.954 186 D HN 0.526 nan 8.370 nan 0.000 0.455 187 E N -0.909 119.201 120.200 -0.149 0.000 2.031 187 E HA -0.227 4.124 4.350 0.002 0.000 0.193 187 E C 2.048 178.484 176.600 -0.274 0.000 0.994 187 E CA 0.714 56.991 56.400 -0.204 0.000 0.800 187 E CB -0.166 29.469 29.700 -0.109 0.000 0.752 187 E HN 0.310 nan 8.360 nan 0.000 0.447 188 Y N 0.897 120.950 120.300 -0.413 0.000 2.181 188 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 188 Y C 2.074 177.726 175.900 -0.414 0.000 1.146 188 Y CA 1.535 59.390 58.100 -0.408 0.000 1.164 188 Y CB -0.344 37.840 38.460 -0.460 0.000 0.982 188 Y HN 0.182 nan 8.280 nan 0.000 0.515 189 L N 0.856 121.753 121.223 -0.543 0.000 2.046 189 L HA -0.174 4.167 4.340 0.002 0.000 0.208 189 L C 2.343 178.909 176.870 -0.506 0.000 1.077 189 L CA 2.484 56.997 54.840 -0.545 0.000 0.747 189 L CB -1.136 40.635 42.059 -0.479 0.000 0.896 189 L HN 0.439 nan 8.230 nan 0.000 0.432 190 E N -1.002 118.711 120.200 -0.810 0.000 2.058 190 E HA -0.265 4.086 4.350 0.002 0.000 0.194 190 E C 2.084 178.514 176.600 -0.283 0.000 0.997 190 E CA 1.722 57.650 56.400 -0.786 0.000 0.801 190 E CB -0.073 29.053 29.700 -0.956 0.000 0.746 190 E HN 0.416 nan 8.360 nan 0.000 0.450 191 M N 0.815 120.219 119.600 -0.326 0.000 2.117 191 M HA -0.126 4.355 4.480 0.002 0.000 0.262 191 M C 2.054 178.204 176.300 -0.250 0.000 1.065 191 M CA 1.386 56.539 55.300 -0.245 0.000 1.114 191 M CB -0.972 31.465 32.600 -0.272 0.000 1.361 191 M HN 0.116 nan 8.290 nan 0.000 0.408 192 E N -0.828 119.135 120.200 -0.395 0.000 2.110 192 E HA -0.206 4.145 4.350 0.002 0.000 0.193 192 E C 1.878 178.400 176.600 -0.130 0.000 0.988 192 E CA 0.780 56.983 56.400 -0.328 0.000 0.804 192 E CB -0.486 28.945 29.700 -0.450 0.000 0.745 192 E HN 0.654 nan 8.360 nan 0.000 0.458 193 W N 2.203 123.378 121.300 -0.208 0.000 2.333 193 W HA -0.204 4.457 4.660 0.001 0.000 0.316 193 W C 1.887 178.363 176.519 -0.072 0.000 1.215 193 W CA 1.515 58.806 57.345 -0.090 0.000 1.278 193 W CB -0.281 29.178 29.460 -0.001 0.000 1.154 193 W HN 0.025 nan 8.180 nan 0.000 0.486 194 R N -0.109 120.452 120.500 0.101 0.000 2.081 194 R HA -0.191 4.150 4.340 0.002 0.000 0.235 194 R C 2.512 178.753 176.300 -0.099 0.000 1.131 194 R CA 1.817 57.929 56.100 0.019 0.000 0.960 194 R CB -0.745 29.589 30.300 0.056 0.000 0.856 194 R HN 0.178 nan 8.270 nan 0.000 0.436 195 R N 0.549 120.980 120.500 -0.115 0.000 2.096 195 R HA -0.073 4.268 4.340 0.002 0.000 0.235 195 R C 1.871 178.077 176.300 -0.157 0.000 1.127 195 R CA 1.719 57.746 56.100 -0.121 0.000 0.968 195 R CB -0.011 30.214 30.300 -0.124 0.000 0.861 195 R HN 0.085 nan 8.270 nan 0.000 0.440 196 S N 1.027 116.594 115.700 -0.221 0.000 2.423 196 S HA -0.107 4.364 4.470 0.002 0.000 0.231 196 S C 1.652 176.069 174.600 -0.305 0.000 1.014 196 S CA 0.799 58.839 58.200 -0.266 0.000 0.965 196 S CB -0.144 62.856 63.200 -0.333 0.000 0.785 196 S HN 0.294 nan 8.310 nan 0.000 0.495 197 L N 1.938 122.950 121.223 -0.351 0.000 2.056 197 L HA 0.052 4.393 4.340 0.002 0.000 0.207 197 L C 2.332 179.106 176.870 -0.160 0.000 1.078 197 L CA 1.645 56.316 54.840 -0.281 0.000 0.749 197 L CB -0.348 41.574 42.059 -0.227 0.000 0.901 197 L HN 0.105 nan 8.230 nan 0.000 0.433 198 R N -0.727 119.697 120.500 -0.128 0.000 2.066 198 R HA -0.114 4.227 4.340 0.002 0.000 0.232 198 R C 1.847 178.098 176.300 -0.082 0.000 1.131 198 R CA 1.469 57.518 56.100 -0.085 0.000 0.955 198 R CB -0.057 30.202 30.300 -0.068 0.000 0.851 198 R HN 0.357 nan 8.270 nan 0.000 0.432 199 E N 0.456 120.600 120.200 -0.094 0.000 2.435 199 E HA -0.053 4.298 4.350 0.002 0.000 0.195 199 E C 0.108 176.656 176.600 -0.087 0.000 1.029 199 E CA 0.188 56.540 56.400 -0.081 0.000 0.865 199 E CB 0.281 29.934 29.700 -0.078 0.000 0.833 199 E HN 0.220 nan 8.360 nan 0.000 0.510 200 Q N 0.291 120.022 119.800 -0.115 0.000 2.468 200 Q HA -0.143 4.198 4.340 0.002 0.000 0.289 200 Q C -0.391 175.544 176.000 -0.108 0.000 1.299 200 Q CA 0.853 56.586 55.803 -0.117 0.000 0.838 200 Q CB -2.424 26.263 28.738 -0.084 0.000 1.195 200 Q HN 0.348 nan 8.270 nan 0.000 0.456 201 S N -1.552 114.074 115.700 -0.124 0.000 2.690 201 S HA 0.618 5.089 4.470 0.002 0.000 0.291 201 S C 0.156 174.686 174.600 -0.117 0.000 1.138 201 S CA -0.901 57.238 58.200 -0.101 0.000 1.013 201 S CB 2.025 65.172 63.200 -0.087 0.000 1.053 201 S HN 0.236 nan 8.310 nan 0.000 0.539 202 Q N 0.399 120.152 119.800 -0.079 0.000 2.286 202 Q HA 0.460 4.801 4.340 0.002 0.000 0.257 202 Q C -1.232 174.736 176.000 -0.052 0.000 0.941 202 Q CA -0.491 55.273 55.803 -0.064 0.000 0.912 202 Q CB 1.103 29.821 28.738 -0.033 0.000 1.192 202 Q HN 0.563 nan 8.270 nan 0.000 0.410 203 L N 2.107 123.304 121.223 -0.043 0.000 2.319 203 L HA 0.416 4.757 4.340 0.002 0.000 0.281 203 L C -0.950 175.956 176.870 0.060 0.000 1.005 203 L CA 0.110 54.951 54.840 0.002 0.000 0.828 203 L CB 1.823 43.883 42.059 0.001 0.000 1.227 203 L HN 0.440 nan 8.230 nan 0.000 0.415 204 S N 4.592 120.329 115.700 0.062 0.000 2.608 204 S HA 0.823 5.295 4.470 0.002 0.000 0.291 204 S C -1.036 173.630 174.600 0.109 0.000 1.146 204 S CA -0.456 57.791 58.200 0.078 0.000 1.043 204 S CB 1.617 64.852 63.200 0.057 0.000 1.037 204 S HN 0.600 nan 8.310 nan 0.000 0.520 205 L N 2.857 124.148 121.223 0.114 0.000 2.431 205 L HA 0.709 5.050 4.340 0.002 0.000 0.266 205 L C -2.111 174.814 176.870 0.091 0.000 0.978 205 L CA -0.516 54.408 54.840 0.140 0.000 0.822 205 L CB 1.508 43.666 42.059 0.165 0.000 1.310 205 L HN 0.472 nan 8.230 nan 0.000 0.409 206 L N 4.719 125.991 121.223 0.081 0.000 2.365 206 L HA 0.698 5.039 4.340 0.002 0.000 0.273 206 L C -0.617 176.234 176.870 -0.031 0.000 1.000 206 L CA -0.323 54.532 54.840 0.025 0.000 0.819 206 L CB 1.811 43.883 42.059 0.023 0.000 1.284 206 L HN 0.648 nan 8.230 nan 0.000 0.418 207 M N 4.352 123.922 119.600 -0.050 0.000 2.181 207 M HA 0.579 5.060 4.480 0.002 0.000 0.323 207 M C -1.181 175.090 176.300 -0.048 0.000 1.004 207 M CA -0.168 55.071 55.300 -0.103 0.000 0.941 207 M CB 1.203 33.743 32.600 -0.100 0.000 1.579 207 M HN 0.314 nan 8.290 nan 0.000 0.427 208 I N 3.554 124.108 120.570 -0.026 0.000 2.382 208 I HA 0.387 4.558 4.170 0.002 0.000 0.286 208 I C -0.970 175.199 176.117 0.086 0.000 1.002 208 I CA -0.689 60.624 61.300 0.022 0.000 1.135 208 I CB 1.605 39.613 38.000 0.013 0.000 1.288 208 I HN 0.504 nan 8.210 nan 0.000 0.448 209 D N 5.153 125.581 120.400 0.045 0.000 2.375 209 D HA 0.345 4.986 4.640 0.002 0.000 0.247 209 D C -0.441 175.879 176.300 0.033 0.000 1.061 209 D CA -0.241 53.790 54.000 0.051 0.000 0.834 209 D CB 2.621 43.431 40.800 0.015 0.000 1.247 209 D HN 0.039 nan 8.370 nan 0.000 0.489 210 V N 3.358 123.301 119.914 0.048 0.000 2.521 210 V HA 0.047 4.168 4.120 0.002 0.000 0.286 210 V C 0.258 176.377 176.094 0.041 0.000 1.034 210 V CA -0.143 62.172 62.300 0.024 0.000 1.045 210 V CB 0.578 32.388 31.823 -0.022 0.000 0.974 210 V HN 0.462 nan 8.190 nan 0.000 0.480 211 D N 4.375 124.782 120.400 0.010 0.000 2.350 211 D HA 0.189 4.830 4.640 0.002 0.000 0.249 211 D C 0.388 176.736 176.300 0.080 0.000 1.119 211 D CA 0.094 54.034 54.000 -0.100 0.000 0.886 211 D CB 0.451 41.149 40.800 -0.171 0.000 1.195 211 D HN 0.648 nan 8.370 nan 0.000 0.437 212 Y N -0.372 120.029 120.300 0.169 0.000 3.721 212 Y HA -0.329 4.222 4.550 0.002 0.000 0.218 212 Y C 1.232 177.259 175.900 0.211 0.000 1.188 212 Y CA -0.301 57.932 58.100 0.222 0.000 1.607 212 Y CB -2.173 36.481 38.460 0.323 0.000 1.496 212 Y HN 0.412 nan 8.280 nan 0.000 0.626 213 F N 1.075 121.102 119.950 0.129 0.000 2.113 213 F HA -0.144 4.384 4.527 0.002 0.000 0.297 213 F C 2.346 178.225 175.800 0.132 0.000 1.103 213 F CA 2.278 60.316 58.000 0.063 0.000 1.248 213 F CB -0.232 38.776 39.000 0.014 0.000 0.999 213 F HN 0.142 nan 8.300 nan 0.000 0.475 214 K N 0.210 120.627 120.400 0.029 0.000 2.020 214 K HA -0.202 4.119 4.320 0.002 0.000 0.212 214 K C 2.133 178.698 176.600 -0.059 0.000 1.050 214 K CA 2.156 58.404 56.287 -0.064 0.000 0.929 214 K CB -0.406 32.131 32.500 0.062 0.000 0.714 214 K HN 0.326 nan 8.250 nan 0.000 0.443 215 S N 0.108 115.871 115.700 0.104 0.000 2.380 215 S HA -0.246 4.225 4.470 0.002 0.000 0.229 215 S C 1.773 176.508 174.600 0.225 0.000 1.043 215 S CA 1.741 60.055 58.200 0.190 0.000 1.038 215 S CB -0.709 62.696 63.200 0.342 0.000 0.872 215 S HN 0.506 nan 8.310 nan 0.000 0.456 216 Y N 2.391 122.667 120.300 -0.039 0.000 2.314 216 Y HA -0.044 4.507 4.550 0.002 0.000 0.293 216 Y C 2.221 178.024 175.900 -0.162 0.000 1.129 216 Y CA 1.283 59.262 58.100 -0.201 0.000 1.201 216 Y CB -0.346 37.635 38.460 -0.798 0.000 0.999 216 Y HN 0.195 nan 8.280 nan 0.000 0.541 217 N N 0.043 118.570 118.700 -0.289 0.000 2.270 217 N HA -0.143 4.598 4.740 0.002 0.000 0.181 217 N C 1.027 176.386 175.510 -0.251 0.000 1.016 217 N CA 1.609 54.450 53.050 -0.348 0.000 0.870 217 N CB -0.116 38.053 38.487 -0.529 0.000 0.979 217 N HN 0.319 nan 8.380 nan 0.000 0.431 218 D N -1.654 118.644 120.400 -0.170 0.000 2.347 218 D HA 0.004 4.645 4.640 0.002 0.000 0.213 218 D C 1.056 177.282 176.300 -0.124 0.000 0.985 218 D CA 0.784 54.706 54.000 -0.130 0.000 0.879 218 D CB -0.036 40.719 40.800 -0.075 0.000 0.919 218 D HN 0.245 nan 8.370 nan 0.000 0.526 219 T N -0.733 113.749 114.554 -0.121 0.000 3.039 219 T HA 0.109 4.460 4.350 0.002 0.000 0.250 219 T C 1.177 175.592 174.700 -0.475 0.000 1.052 219 T CA 0.216 62.162 62.100 -0.256 0.000 1.125 219 T CB 0.133 68.873 68.868 -0.213 0.000 0.908 219 T HN 0.088 nan 8.240 nan 0.000 0.473 220 F N 0.942 120.683 119.950 -0.348 0.000 2.682 220 F HA 0.481 5.009 4.527 0.002 0.000 0.308 220 F C 1.430 177.105 175.800 -0.209 0.000 1.093 220 F CA -0.136 57.665 58.000 -0.333 0.000 1.244 220 F CB 0.553 39.187 39.000 -0.609 0.000 1.052 220 F HN 0.255 nan 8.300 nan 0.000 0.573 221 G N 0.293 109.061 108.800 -0.054 0.000 2.758 221 G HA2 -0.260 3.701 3.960 0.002 0.000 0.686 221 G HA3 -0.260 3.701 3.960 0.002 0.000 0.686 221 G C -0.021 174.866 174.900 -0.022 0.000 1.389 221 G CA -0.231 44.845 45.100 -0.040 0.000 0.845 221 G HN 0.370 nan 8.290 nan 0.000 0.572 222 H N -0.202 118.899 119.070 0.052 0.000 2.319 222 H HA -0.066 4.491 4.556 0.002 0.000 0.297 222 H C 2.850 178.245 175.328 0.110 0.000 1.097 222 H CA 2.194 58.293 56.048 0.085 0.000 1.285 222 H CB -0.426 29.378 29.762 0.069 0.000 1.368 222 H HN 0.449 nan 8.280 nan 0.000 0.495 223 V N 0.852 120.901 119.914 0.226 0.000 2.278 223 V HA -0.347 3.774 4.120 0.002 0.000 0.251 223 V C 2.586 178.778 176.094 0.164 0.000 1.062 223 V CA 2.066 64.463 62.300 0.162 0.000 1.038 223 V CB -1.148 30.748 31.823 0.122 0.000 0.646 223 V HN 0.651 nan 8.190 nan 0.000 0.447 224 A N 0.167 123.089 122.820 0.170 0.000 1.930 224 A HA 0.070 4.391 4.320 0.002 0.000 0.215 224 A C 2.395 180.173 177.584 0.323 0.000 1.176 224 A CA 1.540 53.698 52.037 0.202 0.000 0.632 224 A CB -1.046 18.052 19.000 0.164 0.000 0.819 224 A HN 0.529 nan 8.150 nan 0.000 0.445 225 G N -0.086 108.906 108.800 0.321 0.000 2.418 225 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 225 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 225 G C 1.116 176.290 174.900 0.456 0.000 1.158 225 G CA 1.255 46.628 45.100 0.455 0.000 0.771 225 G HN 0.433 nan 8.290 nan 0.000 0.545 226 D N 0.083 120.669 120.400 0.309 0.000 2.117 226 D HA -0.064 4.577 4.640 0.002 0.000 0.197 226 D C 2.356 178.750 176.300 0.157 0.000 0.987 226 D CA 1.106 55.237 54.000 0.219 0.000 0.829 226 D CB -0.111 40.793 40.800 0.174 0.000 0.961 226 D HN 0.306 nan 8.370 nan 0.000 0.460 227 E N 0.487 120.778 120.200 0.152 0.000 2.204 227 E HA -0.013 4.338 4.350 0.002 0.000 0.194 227 E C 1.750 178.395 176.600 0.075 0.000 0.989 227 E CA 1.045 57.506 56.400 0.102 0.000 0.824 227 E CB -0.287 29.473 29.700 0.099 0.000 0.756 227 E HN 0.166 nan 8.360 nan 0.000 0.477 228 A N 0.245 123.125 122.820 0.101 0.000 1.873 228 A HA -0.092 4.229 4.320 0.002 0.000 0.215 228 A C 2.049 179.616 177.584 -0.029 0.000 1.186 228 A CA 1.212 53.245 52.037 -0.006 0.000 0.616 228 A CB -0.625 18.313 19.000 -0.104 0.000 0.823 228 A HN 0.317 nan 8.150 nan 0.000 0.442 229 L N -0.078 121.155 121.223 0.017 0.000 2.046 229 L HA -0.111 4.230 4.340 0.002 0.000 0.208 229 L C 2.581 179.472 176.870 0.035 0.000 1.077 229 L CA 1.666 56.504 54.840 -0.004 0.000 0.747 229 L CB -0.866 41.184 42.059 -0.014 0.000 0.896 229 L HN 0.344 nan 8.230 nan 0.000 0.432 230 R N -1.073 119.449 120.500 0.037 0.000 2.127 230 R HA -0.181 4.160 4.340 0.002 0.000 0.238 230 R C 2.177 178.461 176.300 -0.026 0.000 1.134 230 R CA 1.329 57.442 56.100 0.022 0.000 0.975 230 R CB -0.181 30.138 30.300 0.031 0.000 0.865 230 R HN 0.564 nan 8.270 nan 0.000 0.447 231 Q N -0.275 119.499 119.800 -0.044 0.000 2.049 231 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 231 Q C 2.240 178.160 176.000 -0.134 0.000 0.971 231 Q CA 1.151 56.910 55.803 -0.073 0.000 0.833 231 Q CB 0.092 28.793 28.738 -0.061 0.000 0.896 231 Q HN 0.126 nan 8.270 nan 0.000 0.434 232 V N 1.193 120.996 119.914 -0.184 0.000 2.255 232 V HA -0.323 3.798 4.120 0.002 0.000 0.247 232 V C 2.336 178.170 176.094 -0.433 0.000 1.051 232 V CA 1.924 64.037 62.300 -0.312 0.000 1.018 232 V CB -1.085 30.509 31.823 -0.381 0.000 0.641 232 V HN 0.425 nan 8.190 nan 0.000 0.445 233 A N 0.480 123.040 122.820 -0.432 0.000 1.903 233 A HA -0.240 4.081 4.320 0.002 0.000 0.219 233 A C 2.417 179.875 177.584 -0.211 0.000 1.191 233 A CA 2.428 54.249 52.037 -0.358 0.000 0.638 233 A CB -1.396 17.575 19.000 -0.048 0.000 0.823 233 A HN 0.578 nan 8.150 nan 0.000 0.451 234 G N -0.974 107.741 108.800 -0.142 0.000 2.418 234 G HA2 0.030 3.991 3.960 0.002 0.000 0.217 234 G HA3 0.030 3.991 3.960 0.002 0.000 0.217 234 G C 1.716 176.550 174.900 -0.110 0.000 1.158 234 G CA 1.402 46.444 45.100 -0.097 0.000 0.771 234 G HN 0.908 nan 8.290 nan 0.000 0.545 235 A N 0.405 123.140 122.820 -0.141 0.000 2.015 235 A HA 0.139 4.460 4.320 0.002 0.000 0.219 235 A C 2.355 179.856 177.584 -0.139 0.000 1.163 235 A CA 1.000 52.961 52.037 -0.128 0.000 0.646 235 A CB -0.248 18.671 19.000 -0.136 0.000 0.806 235 A HN 0.400 nan 8.150 nan 0.000 0.448 236 I N -1.460 118.992 120.570 -0.198 0.000 2.333 236 I HA -0.146 4.025 4.170 0.002 0.000 0.246 236 I C 2.636 178.691 176.117 -0.102 0.000 1.106 236 I CA 1.118 62.307 61.300 -0.185 0.000 1.411 236 I CB -0.273 37.537 38.000 -0.318 0.000 1.082 236 I HN 0.295 nan 8.210 nan 0.000 0.420 237 R N 1.081 121.528 120.500 -0.089 0.000 2.189 237 R HA -0.146 4.195 4.340 0.002 0.000 0.223 237 R C 1.747 178.028 176.300 -0.031 0.000 1.092 237 R CA 1.201 57.277 56.100 -0.041 0.000 0.989 237 R CB 0.073 30.353 30.300 -0.032 0.000 0.876 237 R HN 0.431 nan 8.270 nan 0.000 0.457 238 E N -1.524 118.649 120.200 -0.045 0.000 2.385 238 E HA -0.001 4.350 4.350 0.002 0.000 0.194 238 E C 1.583 178.166 176.600 -0.029 0.000 1.013 238 E CA 0.511 56.891 56.400 -0.034 0.000 0.866 238 E CB 0.294 29.970 29.700 -0.040 0.000 0.832 238 E HN 0.447 nan 8.360 nan 0.000 0.500 239 G N 1.139 109.918 108.800 -0.036 0.000 2.598 239 G HA2 -0.151 3.810 3.960 0.002 0.000 0.215 239 G HA3 -0.151 3.810 3.960 0.002 0.000 0.215 239 G C 0.634 175.529 174.900 -0.008 0.000 1.131 239 G CA 0.635 45.719 45.100 -0.026 0.000 0.785 239 G HN 0.376 nan 8.290 nan 0.000 0.539 240 C N -0.358 118.942 119.300 -0.000 0.000 2.481 240 C HA 0.780 5.241 4.460 0.002 0.000 0.324 240 C C 0.759 175.757 174.990 0.013 0.000 1.170 240 C CA -0.314 58.712 59.018 0.015 0.000 1.361 240 C CB 1.386 29.147 27.740 0.036 0.000 1.977 240 C HN 0.143 nan 8.230 nan 0.000 0.459 241 S N 1.172 116.879 115.700 0.012 0.000 2.701 241 S HA 0.291 4.762 4.470 0.002 0.000 0.242 241 S C 0.305 174.913 174.600 0.013 0.000 1.025 241 S CA -0.491 57.714 58.200 0.009 0.000 1.016 241 S CB -0.164 63.037 63.200 0.002 0.000 0.977 241 S HN 0.855 nan 8.310 nan 0.000 0.546 242 R N 2.164 122.676 120.500 0.020 0.000 2.490 242 R HA 0.298 4.639 4.340 0.002 0.000 0.280 242 R C 1.538 177.853 176.300 0.026 0.000 1.077 242 R CA 0.448 56.561 56.100 0.023 0.000 1.065 242 R CB 0.628 30.946 30.300 0.029 0.000 1.003 242 R HN 0.443 nan 8.270 nan 0.000 0.470 243 S N 0.650 116.363 115.700 0.022 0.000 2.402 243 S HA -0.213 4.258 4.470 0.002 0.000 0.233 243 S C 1.619 176.238 174.600 0.032 0.000 1.030 243 S CA 1.727 59.939 58.200 0.020 0.000 1.003 243 S CB -0.223 62.989 63.200 0.019 0.000 0.813 243 S HN 0.711 nan 8.310 nan 0.000 0.477 244 S N 0.488 116.224 115.700 0.060 0.000 2.575 244 S HA 0.217 4.689 4.470 0.002 0.000 0.215 244 S C -0.018 174.671 174.600 0.149 0.000 0.966 244 S CA -0.519 57.755 58.200 0.123 0.000 0.911 244 S CB -0.296 62.982 63.200 0.129 0.000 0.780 244 S HN 0.372 nan 8.310 nan 0.000 0.514 245 D N 1.612 122.064 120.400 0.086 0.000 2.344 245 D HA 0.542 5.183 4.640 0.002 0.000 0.244 245 D C -0.653 175.686 176.300 0.065 0.000 1.134 245 D CA -0.125 53.936 54.000 0.101 0.000 0.930 245 D CB 1.372 42.215 40.800 0.072 0.000 1.175 245 D HN 0.267 nan 8.370 nan 0.000 0.437 246 L N 0.533 121.829 121.223 0.122 0.000 2.543 246 L HA 0.556 4.897 4.340 0.002 0.000 0.265 246 L C -1.565 175.470 176.870 0.276 0.000 0.945 246 L CA -0.468 54.437 54.840 0.108 0.000 0.869 246 L CB 1.682 43.702 42.059 -0.064 0.000 1.294 246 L HN 0.397 nan 8.230 nan 0.000 0.405 247 A N 3.813 126.753 122.820 0.200 0.000 2.324 247 A HA 1.020 5.341 4.320 0.002 0.000 0.330 247 A C -0.761 176.937 177.584 0.190 0.000 1.165 247 A CA 0.117 52.258 52.037 0.174 0.000 0.813 247 A CB 1.406 20.455 19.000 0.082 0.000 1.197 247 A HN 1.347 nan 8.150 nan 0.000 0.484 248 A N 1.698 124.580 122.820 0.102 0.000 2.515 248 A HA 0.720 5.041 4.320 0.002 0.000 0.298 248 A C -0.327 177.314 177.584 0.095 0.000 1.059 248 A CA -0.698 51.394 52.037 0.092 0.000 0.698 248 A CB 1.021 20.048 19.000 0.046 0.000 1.289 248 A HN 0.931 nan 8.150 nan 0.000 0.404 249 R N 1.884 122.434 120.500 0.084 0.000 2.248 249 R HA 0.299 4.640 4.340 0.002 0.000 0.328 249 R C -0.552 175.666 176.300 -0.136 0.000 1.067 249 R CA -0.087 55.930 56.100 -0.139 0.000 0.924 249 R CB 0.112 30.288 30.300 -0.206 0.000 1.013 249 R HN 0.876 nan 8.270 nan 0.000 0.454 250 Y N 3.144 123.239 120.300 -0.341 0.000 2.490 250 Y HA 0.221 4.772 4.550 0.002 0.000 0.285 250 Y C 0.952 176.729 175.900 -0.205 0.000 1.117 250 Y CA 1.054 59.008 58.100 -0.243 0.000 1.262 250 Y CB 1.049 39.367 38.460 -0.237 0.000 1.043 250 Y HN 0.790 nan 8.280 nan 0.000 0.553 251 G N -2.257 106.426 108.800 -0.195 0.000 2.578 251 G HA2 0.308 4.269 3.960 0.002 0.000 0.302 251 G HA3 0.308 4.269 3.960 0.002 0.000 0.302 251 G C 0.614 175.369 174.900 -0.242 0.000 1.243 251 G CA -0.221 44.771 45.100 -0.181 0.000 0.843 251 G HN 0.111 nan 8.290 nan 0.000 0.486 252 G N 0.106 108.817 108.800 -0.148 0.000 2.545 252 G HA2 0.018 3.979 3.960 0.002 0.000 0.217 252 G HA3 0.018 3.979 3.960 0.002 0.000 0.217 252 G C 0.993 175.739 174.900 -0.258 0.000 1.218 252 G CA 1.927 46.955 45.100 -0.120 0.000 0.787 252 G HN 0.806 nan 8.290 nan 0.000 0.571 253 E N 0.216 120.271 120.200 -0.242 0.000 2.693 253 E HA 0.312 4.663 4.350 0.002 0.000 0.214 253 E C -0.343 176.099 176.600 -0.264 0.000 0.990 253 E CA -0.223 55.958 56.400 -0.364 0.000 1.047 253 E CB 0.440 30.018 29.700 -0.204 0.000 1.039 253 E HN 0.527 nan 8.360 nan 0.000 0.475 254 E N 0.802 120.800 120.200 -0.337 0.000 2.166 254 E HA 0.520 4.871 4.350 0.002 0.000 0.275 254 E C -0.882 175.481 176.600 -0.396 0.000 0.941 254 E CA -0.684 55.601 56.400 -0.193 0.000 0.784 254 E CB 1.338 31.010 29.700 -0.047 0.000 1.115 254 E HN 0.015 nan 8.360 nan 0.000 0.399 255 F N 0.741 120.641 119.950 -0.084 0.000 2.639 255 F HA 0.795 5.323 4.527 0.002 0.000 0.339 255 F C 0.039 175.697 175.800 -0.237 0.000 1.071 255 F CA -0.961 56.969 58.000 -0.117 0.000 0.994 255 F CB 1.806 40.733 39.000 -0.122 0.000 1.341 255 F HN 0.506 nan 8.300 nan 0.000 0.498 256 A N 1.437 124.169 122.820 -0.147 0.000 2.587 256 A HA 0.851 5.172 4.320 0.002 0.000 0.293 256 A C -1.642 175.775 177.584 -0.278 0.000 1.087 256 A CA -0.655 51.102 52.037 -0.466 0.000 0.692 256 A CB 2.192 20.438 19.000 -1.257 0.000 1.291 256 A HN 0.813 nan 8.150 nan 0.000 0.407 257 M N 2.093 121.671 119.600 -0.037 0.000 2.277 257 M HA 0.555 5.036 4.480 0.002 0.000 0.282 257 M C -2.178 174.349 176.300 0.377 0.000 1.074 257 M CA -0.616 54.808 55.300 0.207 0.000 0.954 257 M CB 1.824 34.480 32.600 0.095 0.000 1.672 257 M HN 0.818 nan 8.290 nan 0.000 0.471 258 V N 7.026 127.228 119.914 0.481 0.000 2.448 258 V HA 0.624 4.745 4.120 0.002 0.000 0.295 258 V C -1.388 174.821 176.094 0.192 0.000 1.025 258 V CA -0.507 61.973 62.300 0.299 0.000 0.859 258 V CB 1.772 33.666 31.823 0.119 0.000 0.988 258 V HN 0.886 nan 8.190 nan 0.000 0.431 259 L N 8.869 130.171 121.223 0.132 0.000 2.324 259 L HA 0.538 4.879 4.340 0.002 0.000 0.274 259 L C -2.487 174.419 176.870 0.061 0.000 1.012 259 L CA -1.684 53.213 54.840 0.094 0.000 0.859 259 L CB 1.658 43.761 42.059 0.074 0.000 1.224 259 L HN 0.454 nan 8.230 nan 0.000 0.429 260 P HA 0.146 nan 4.420 nan 0.000 0.274 260 P C 0.759 178.062 177.300 0.005 0.000 1.237 260 P CA 0.041 63.147 63.100 0.010 0.000 0.793 260 P CB 0.936 32.637 31.700 0.002 0.000 0.977 261 G N 0.778 109.568 108.800 -0.017 0.000 2.379 261 G HA2 -0.210 3.751 3.960 0.002 0.000 0.297 261 G HA3 -0.210 3.751 3.960 0.002 0.000 0.297 261 G C -0.150 174.747 174.900 -0.005 0.000 1.004 261 G CA 0.304 45.393 45.100 -0.018 0.000 0.921 261 G HN 0.566 nan 8.290 nan 0.000 0.511 262 T N 0.350 114.905 114.554 0.002 0.000 2.824 262 T HA 0.647 4.998 4.350 0.002 0.000 0.282 262 T C 0.576 175.280 174.700 0.008 0.000 0.993 262 T CA 0.125 62.231 62.100 0.009 0.000 0.967 262 T CB 1.711 70.593 68.868 0.023 0.000 0.960 262 T HN 0.923 nan 8.240 nan 0.000 0.441 263 S N 3.198 118.901 115.700 0.005 0.000 2.624 263 S HA 0.311 4.782 4.470 0.002 0.000 0.263 263 S C -1.852 172.755 174.600 0.011 0.000 1.287 263 S CA -1.150 57.053 58.200 0.005 0.000 0.990 263 S CB 0.590 63.791 63.200 0.001 0.000 0.950 263 S HN 0.302 nan 8.310 nan 0.000 0.561 264 P HA 0.045 nan 4.420 nan 0.000 0.218 264 P C 1.638 178.946 177.300 0.013 0.000 1.148 264 P CA 1.468 64.577 63.100 0.016 0.000 0.822 264 P CB -0.440 31.269 31.700 0.015 0.000 0.784 265 G N -0.418 108.387 108.800 0.009 0.000 2.408 265 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 265 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 265 G C 1.735 176.640 174.900 0.007 0.000 1.150 265 G CA 0.870 45.974 45.100 0.007 0.000 0.776 265 G HN 0.350 nan 8.290 nan 0.000 0.542 266 G N 0.999 109.805 108.800 0.009 0.000 2.394 266 G HA2 0.122 4.083 3.960 0.002 0.000 0.214 266 G HA3 0.122 4.083 3.960 0.002 0.000 0.214 266 G C 2.067 176.975 174.900 0.013 0.000 1.176 266 G CA 1.414 46.520 45.100 0.010 0.000 0.786 266 G HN 0.587 nan 8.290 nan 0.000 0.533 267 A N 1.701 124.532 122.820 0.018 0.000 1.883 267 A HA -0.122 4.199 4.320 0.002 0.000 0.217 267 A C 2.371 179.965 177.584 0.017 0.000 1.186 267 A CA 2.169 54.220 52.037 0.023 0.000 0.624 267 A CB -0.468 18.551 19.000 0.031 0.000 0.822 267 A HN 0.512 nan 8.150 nan 0.000 0.444 268 R N -0.621 119.887 120.500 0.014 0.000 2.148 268 R HA 0.057 4.398 4.340 0.002 0.000 0.223 268 R C 1.917 178.219 176.300 0.005 0.000 1.088 268 R CA 1.318 57.423 56.100 0.009 0.000 0.985 268 R CB -0.642 29.664 30.300 0.009 0.000 0.880 268 R HN 0.391 nan 8.270 nan 0.000 0.451 269 L N 1.264 122.490 121.223 0.005 0.000 2.027 269 L HA -0.049 4.292 4.340 0.002 0.000 0.206 269 L C 2.135 179.004 176.870 -0.001 0.000 1.074 269 L CA 1.578 56.419 54.840 0.001 0.000 0.745 269 L CB -0.232 41.828 42.059 0.002 0.000 0.898 269 L HN 0.223 nan 8.230 nan 0.000 0.433 270 L N -0.608 120.616 121.223 0.003 0.000 2.141 270 L HA -0.129 4.212 4.340 0.002 0.000 0.209 270 L C 2.707 179.573 176.870 -0.006 0.000 1.094 270 L CA 0.894 55.733 54.840 -0.000 0.000 0.763 270 L CB -1.013 41.051 42.059 0.008 0.000 0.908 270 L HN 0.409 nan 8.230 nan 0.000 0.437 271 A N 0.419 123.238 122.820 -0.002 0.000 1.883 271 A HA -0.275 4.046 4.320 0.002 0.000 0.217 271 A C 2.207 179.782 177.584 -0.015 0.000 1.186 271 A CA 2.062 54.094 52.037 -0.008 0.000 0.624 271 A CB -0.478 18.521 19.000 -0.001 0.000 0.822 271 A HN 0.383 nan 8.150 nan 0.000 0.444 272 E N 0.359 120.552 120.200 -0.011 0.000 2.153 272 E HA -0.147 4.205 4.350 0.002 0.000 0.194 272 E C 1.869 178.457 176.600 -0.020 0.000 0.988 272 E CA 1.693 58.085 56.400 -0.014 0.000 0.811 272 E CB -0.257 29.438 29.700 -0.009 0.000 0.746 272 E HN 0.636 nan 8.360 nan 0.000 0.466 273 K N -0.328 120.060 120.400 -0.020 0.000 2.097 273 K HA -0.081 4.240 4.320 0.002 0.000 0.206 273 K C 2.095 178.672 176.600 -0.038 0.000 1.049 273 K CA 1.340 57.611 56.287 -0.026 0.000 0.933 273 K CB -0.067 32.420 32.500 -0.023 0.000 0.717 273 K HN 0.044 nan 8.250 nan 0.000 0.442 274 V N 1.343 121.232 119.914 -0.043 0.000 2.244 274 V HA -0.231 3.890 4.120 0.002 0.000 0.244 274 V C 2.435 178.492 176.094 -0.062 0.000 1.042 274 V CA 1.597 63.859 62.300 -0.063 0.000 1.006 274 V CB -0.532 31.248 31.823 -0.071 0.000 0.641 274 V HN 0.321 nan 8.190 nan 0.000 0.446 275 R N 0.011 120.483 120.500 -0.046 0.000 2.113 275 R HA -0.257 4.084 4.340 0.002 0.000 0.244 275 R C 2.543 178.822 176.300 -0.035 0.000 1.142 275 R CA 2.376 58.454 56.100 -0.038 0.000 0.953 275 R CB -0.326 29.960 30.300 -0.023 0.000 0.860 275 R HN 0.432 nan 8.270 nan 0.000 0.438 276 R N -0.152 120.328 120.500 -0.032 0.000 2.070 276 R HA -0.106 4.235 4.340 0.002 0.000 0.233 276 R C 2.162 178.437 176.300 -0.043 0.000 1.137 276 R CA 2.248 58.329 56.100 -0.032 0.000 0.945 276 R CB -0.348 29.936 30.300 -0.027 0.000 0.845 276 R HN 0.437 nan 8.270 nan 0.000 0.430 277 T N -2.087 112.437 114.554 -0.049 0.000 3.035 277 T HA 0.008 4.360 4.350 0.002 0.000 0.268 277 T C 1.832 176.490 174.700 -0.070 0.000 1.109 277 T CA 0.865 62.931 62.100 -0.058 0.000 1.119 277 T CB 0.016 68.850 68.868 -0.058 0.000 0.900 277 T HN 0.032 nan 8.240 nan 0.000 0.503 278 V N 1.550 121.419 119.914 -0.075 0.000 2.346 278 V HA -0.030 4.091 4.120 0.002 0.000 0.244 278 V C 2.729 178.784 176.094 -0.064 0.000 1.037 278 V CA 1.741 63.990 62.300 -0.086 0.000 1.029 278 V CB -0.523 31.241 31.823 -0.097 0.000 0.663 278 V HN 0.540 nan 8.190 nan 0.000 0.454 279 E N 0.891 121.064 120.200 -0.046 0.000 2.204 279 E HA -0.203 4.148 4.350 0.002 0.000 0.195 279 E C 2.025 178.575 176.600 -0.083 0.000 0.990 279 E CA 1.390 57.771 56.400 -0.032 0.000 0.821 279 E CB -0.069 29.626 29.700 -0.009 0.000 0.750 279 E HN 0.705 nan 8.360 nan 0.000 0.477 280 S N -0.458 115.192 115.700 -0.083 0.000 2.603 280 S HA 0.060 4.531 4.470 0.002 0.000 0.220 280 S C 1.691 176.230 174.600 -0.102 0.000 0.967 280 S CA -0.115 58.023 58.200 -0.103 0.000 0.920 280 S CB -0.076 63.080 63.200 -0.073 0.000 0.773 280 S HN 0.270 nan 8.310 nan 0.000 0.529 281 L N 0.061 121.231 121.223 -0.089 0.000 2.240 281 L HA 0.111 4.452 4.340 0.002 0.000 0.211 281 L C 0.592 177.417 176.870 -0.075 0.000 1.106 281 L CA 0.167 54.964 54.840 -0.072 0.000 0.793 281 L CB -0.559 41.459 42.059 -0.068 0.000 0.927 281 L HN 0.297 nan 8.230 nan 0.000 0.446 282 Q N 0.948 120.676 119.800 -0.119 0.000 2.448 282 Q HA -0.189 4.152 4.340 0.002 0.000 0.356 282 Q C -0.484 175.568 176.000 0.087 0.000 1.430 282 Q CA 0.895 56.596 55.803 -0.169 0.000 1.011 282 Q CB -1.762 26.790 28.738 -0.311 0.000 1.203 282 Q HN 0.486 nan 8.270 nan 0.000 0.351 283 I N 1.331 121.974 120.570 0.121 0.000 2.276 283 I HA 0.069 4.240 4.170 0.002 0.000 0.290 283 I C 0.604 176.817 176.117 0.160 0.000 1.109 283 I CA -0.308 61.040 61.300 0.080 0.000 1.229 283 I CB 0.891 38.850 38.000 -0.070 0.000 1.452 283 I HN 0.104 nan 8.210 nan 0.000 0.497 284 S N 4.303 120.128 115.700 0.209 0.000 2.715 284 S HA -0.106 4.366 4.470 0.002 0.000 0.318 284 S C -0.229 174.481 174.600 0.183 0.000 1.242 284 S CA 0.598 58.888 58.200 0.151 0.000 1.044 284 S CB -0.172 63.116 63.200 0.148 0.000 0.760 284 S HN 0.559 nan 8.310 nan 0.000 0.501 285 H N 0.884 119.985 119.070 0.051 0.000 3.038 285 H HA 0.335 4.892 4.556 0.002 0.000 0.362 285 H C -0.896 174.505 175.328 0.121 0.000 1.167 285 H CA -1.407 54.742 56.048 0.168 0.000 1.197 285 H CB 1.147 31.035 29.762 0.211 0.000 1.840 285 H HN 0.523 nan 8.280 nan 0.000 0.540 286 D N 2.252 122.591 120.400 -0.102 0.000 2.519 286 D HA 0.131 4.772 4.640 0.002 0.000 0.238 286 D C -0.189 175.811 176.300 -0.499 0.000 1.192 286 D CA -0.124 53.739 54.000 -0.230 0.000 0.835 286 D CB 0.282 41.021 40.800 -0.102 0.000 0.975 286 D HN 0.267 nan 8.370 nan 0.000 0.490 287 Q N 0.256 119.573 119.800 -0.805 0.000 2.340 287 Q HA 0.335 4.676 4.340 0.002 0.000 0.276 287 Q C -2.476 173.184 176.000 -0.566 0.000 1.048 287 Q CA -1.538 53.816 55.803 -0.750 0.000 0.832 287 Q CB 2.804 31.024 28.738 -0.862 0.000 1.373 287 Q HN -0.173 nan 8.270 nan 0.000 0.409 288 P HA -0.006 nan 4.420 nan 0.000 0.247 288 P C -0.773 176.333 177.300 -0.322 0.000 1.225 288 P CA 0.601 63.316 63.100 -0.642 0.000 0.768 288 P CB 0.220 31.640 31.700 -0.467 0.000 1.020 289 R N -2.116 118.225 120.500 -0.266 0.000 2.709 289 R HA 0.468 4.809 4.340 0.002 0.000 0.270 289 R C -3.523 172.680 176.300 -0.161 0.000 1.038 289 R CA -1.947 54.048 56.100 -0.175 0.000 0.872 289 R CB -0.167 30.064 30.300 -0.115 0.000 1.259 289 R HN -0.339 nan 8.270 nan 0.000 0.473 290 P HA 0.055 nan 4.420 nan 0.000 0.265 290 P C 0.319 177.562 177.300 -0.094 0.000 1.187 290 P CA 1.937 64.980 63.100 -0.096 0.000 0.766 290 P CB 0.471 32.130 31.700 -0.068 0.000 0.820 291 G N 0.991 109.734 108.800 -0.094 0.000 2.160 291 G HA2 -0.217 3.745 3.960 0.002 0.000 0.244 291 G HA3 -0.217 3.745 3.960 0.002 0.000 0.244 291 G C 0.449 175.195 174.900 -0.257 0.000 1.022 291 G CA 0.136 45.162 45.100 -0.124 0.000 0.741 291 G HN 0.536 nan 8.290 nan 0.000 0.508 292 S N -0.465 115.065 115.700 -0.283 0.000 2.566 292 S HA 0.858 5.329 4.470 0.002 0.000 0.277 292 S C 0.142 174.334 174.600 -0.680 0.000 1.150 292 S CA -0.490 57.505 58.200 -0.341 0.000 1.032 292 S CB 0.817 63.931 63.200 -0.144 0.000 1.157 292 S HN 0.500 nan 8.310 nan 0.000 0.507 293 H N -0.727 118.407 119.070 0.105 0.000 3.037 293 H HA 0.316 4.873 4.556 0.002 0.000 0.355 293 H C -1.213 174.178 175.328 0.105 0.000 1.263 293 H CA -0.666 55.437 56.048 0.091 0.000 1.129 293 H CB 0.526 30.316 29.762 0.047 0.000 1.861 293 H HN 0.299 nan 8.280 nan 0.000 0.546 294 L N 2.534 123.848 121.223 0.151 0.000 2.433 294 L HA 0.153 4.494 4.340 0.002 0.000 0.275 294 L C 1.047 177.958 176.870 0.067 0.000 1.128 294 L CA 0.048 54.921 54.840 0.055 0.000 0.875 294 L CB 0.301 42.278 42.059 -0.137 0.000 1.171 294 L HN 0.671 nan 8.230 nan 0.000 0.463 295 T N 0.566 115.182 114.554 0.102 0.000 2.922 295 T HA 0.724 5.075 4.350 0.002 0.000 0.281 295 T C -0.337 174.375 174.700 0.020 0.000 1.005 295 T CA -0.809 61.328 62.100 0.063 0.000 0.982 295 T CB 2.239 71.163 68.868 0.094 0.000 1.158 295 T HN 0.177 nan 8.240 nan 0.000 0.566 296 V N 1.035 120.947 119.914 -0.004 0.000 2.686 296 V HA 0.556 4.677 4.120 0.002 0.000 0.306 296 V C -0.357 175.723 176.094 -0.024 0.000 1.065 296 V CA -0.755 61.531 62.300 -0.024 0.000 0.894 296 V CB 2.318 34.110 31.823 -0.051 0.000 1.004 296 V HN 1.114 nan 8.190 nan 0.000 0.424 297 S N 5.541 121.222 115.700 -0.030 0.000 2.508 297 S HA 0.735 5.206 4.470 0.002 0.000 0.284 297 S C -0.476 174.110 174.600 -0.023 0.000 1.192 297 S CA -0.320 57.861 58.200 -0.033 0.000 1.070 297 S CB 0.831 64.000 63.200 -0.052 0.000 1.004 297 S HN 0.499 nan 8.310 nan 0.000 0.493 298 I N 1.655 122.213 120.570 -0.019 0.000 2.608 298 I HA 0.580 4.751 4.170 0.002 0.000 0.295 298 I C 0.346 176.459 176.117 -0.007 0.000 1.049 298 I CA -0.762 60.530 61.300 -0.015 0.000 1.063 298 I CB 2.332 40.322 38.000 -0.016 0.000 1.248 298 I HN 0.694 nan 8.210 nan 0.000 0.424 299 G N 4.451 113.249 108.800 -0.004 0.000 2.530 299 G HA2 0.656 4.618 3.960 0.002 0.000 0.316 299 G HA3 0.656 4.618 3.960 0.002 0.000 0.316 299 G C -1.200 173.706 174.900 0.011 0.000 1.298 299 G CA -0.386 44.719 45.100 0.007 0.000 0.948 299 G HN 0.313 nan 8.290 nan 0.000 0.486 300 V N 1.514 121.439 119.914 0.019 0.000 2.495 300 V HA 0.798 4.919 4.120 0.002 0.000 0.298 300 V C 0.077 176.193 176.094 0.037 0.000 1.031 300 V CA -0.777 61.540 62.300 0.028 0.000 0.871 300 V CB 1.431 33.269 31.823 0.024 0.000 0.988 300 V HN 1.065 nan 8.190 nan 0.000 0.432 301 S N 1.976 117.707 115.700 0.051 0.000 2.549 301 S HA 0.911 5.382 4.470 0.002 0.000 0.280 301 S C -0.582 174.063 174.600 0.076 0.000 1.109 301 S CA -0.429 57.807 58.200 0.061 0.000 0.905 301 S CB 2.298 65.538 63.200 0.067 0.000 1.081 301 S HN 1.217 nan 8.310 nan 0.000 0.477 302 T N 0.812 115.411 114.554 0.075 0.000 2.993 302 T HA 0.714 5.065 4.350 0.002 0.000 0.312 302 T C -1.227 173.519 174.700 0.077 0.000 1.115 302 T CA -0.681 61.464 62.100 0.075 0.000 1.027 302 T CB 0.750 69.646 68.868 0.046 0.000 1.116 302 T HN 0.780 nan 8.240 nan 0.000 0.464 303 L N 2.202 123.474 121.223 0.081 0.000 2.479 303 L HA 0.759 5.100 4.340 0.002 0.000 0.255 303 L C -1.055 175.776 176.870 -0.066 0.000 1.026 303 L CA -1.443 53.429 54.840 0.053 0.000 0.842 303 L CB 2.639 44.804 42.059 0.177 0.000 1.444 303 L HN 0.517 nan 8.230 nan 0.000 0.409 304 V N 1.667 121.516 119.914 -0.108 0.000 2.326 304 V HA 0.304 4.425 4.120 0.002 0.000 0.281 304 V C -2.195 173.727 176.094 -0.287 0.000 1.015 304 V CA -1.606 60.576 62.300 -0.197 0.000 0.823 304 V CB 1.343 33.094 31.823 -0.119 0.000 1.009 304 V HN 0.554 nan 8.190 nan 0.000 0.436 305 P HA 0.040 nan 4.420 nan 0.000 0.261 305 P C 0.825 177.984 177.300 -0.234 0.000 1.165 305 P CA 0.566 63.264 63.100 -0.670 0.000 0.759 305 P CB 0.571 31.569 31.700 -1.170 0.000 0.772 306 G N 2.270 111.039 108.800 -0.051 0.000 3.774 306 G HA2 0.491 4.452 3.960 0.002 0.000 0.287 306 G HA3 0.491 4.452 3.960 0.002 0.000 0.287 306 G C 0.445 175.356 174.900 0.019 0.000 1.030 306 G CA 0.201 45.291 45.100 -0.015 0.000 0.824 306 G HN 0.910 nan 8.290 nan 0.000 0.518 307 G N -1.052 107.772 108.800 0.041 0.000 2.781 307 G HA2 0.438 4.399 3.960 0.002 0.000 0.683 307 G HA3 0.438 4.399 3.960 0.002 0.000 0.683 307 G C 0.764 175.706 174.900 0.071 0.000 1.390 307 G CA 0.157 45.288 45.100 0.051 0.000 0.850 307 G HN 2.161 nan 8.290 nan 0.000 0.557 308 G N -0.739 108.097 108.800 0.059 0.000 2.562 308 G HA2 0.415 4.376 3.960 0.002 0.000 0.250 308 G HA3 0.415 4.376 3.960 0.002 0.000 0.250 308 G C 1.114 176.053 174.900 0.065 0.000 1.269 308 G CA 0.970 46.101 45.100 0.052 0.000 0.919 308 G HN 2.621 nan 8.290 nan 0.000 0.574 309 G N 0.044 108.872 108.800 0.046 0.000 2.444 309 G HA2 0.588 4.549 3.960 0.002 0.000 0.303 309 G HA3 0.588 4.549 3.960 0.002 0.000 0.303 309 G C 0.091 175.015 174.900 0.040 0.000 1.032 309 G CA 1.173 46.294 45.100 0.034 0.000 1.137 309 G HN 1.112 nan 8.290 nan 0.000 0.430 310 Q N 1.740 121.577 119.800 0.060 0.000 2.638 310 Q HA 0.202 4.543 4.340 0.002 0.000 0.227 310 Q C -0.825 175.203 176.000 0.045 0.000 0.842 310 Q CA -0.568 55.272 55.803 0.062 0.000 1.095 310 Q CB 0.879 29.725 28.738 0.180 0.000 1.595 310 Q HN 0.607 nan 8.270 nan 0.000 0.511 311 T N -0.392 113.995 114.554 -0.278 0.000 2.870 311 T HA 0.502 4.853 4.350 0.002 0.000 0.277 311 T C 1.018 174.843 174.700 -1.458 0.000 1.000 311 T CA -0.230 61.499 62.100 -0.617 0.000 0.982 311 T CB 0.133 68.762 68.868 -0.397 0.000 1.249 311 T HN 0.550 nan 8.240 nan 0.000 0.589 312 F N 0.287 119.242 119.950 -1.658 0.000 2.333 312 F HA 0.104 4.632 4.527 0.001 0.000 0.300 312 F C 2.214 177.630 175.800 -0.640 0.000 1.083 312 F CA 0.196 57.402 58.000 -1.323 0.000 1.395 312 F CB -0.624 38.045 39.000 -0.551 0.000 1.056 312 F HN 0.193 nan 8.300 nan 0.000 0.529 313 R N 1.246 120.972 120.500 -1.289 0.000 2.105 313 R HA -0.116 4.225 4.340 0.002 0.000 0.239 313 R C 2.591 178.618 176.300 -0.456 0.000 1.135 313 R CA 1.304 56.873 56.100 -0.886 0.000 0.967 313 R CB -1.460 28.393 30.300 -0.745 0.000 0.861 313 R HN 0.468 nan 8.270 nan 0.000 0.442 314 V N 1.393 121.048 119.914 -0.433 0.000 2.407 314 V HA -0.201 3.920 4.120 0.002 0.000 0.248 314 V C 2.182 178.199 176.094 -0.129 0.000 1.055 314 V CA 1.486 63.648 62.300 -0.229 0.000 1.049 314 V CB -0.392 31.331 31.823 -0.166 0.000 0.662 314 V HN 0.166 nan 8.190 nan 0.000 0.455 315 L N -0.091 121.048 121.223 -0.139 0.000 2.083 315 L HA -0.079 4.262 4.340 0.002 0.000 0.209 315 L C 2.150 179.038 176.870 0.030 0.000 1.083 315 L CA 2.087 56.953 54.840 0.043 0.000 0.752 315 L CB -0.506 41.664 42.059 0.186 0.000 0.899 315 L HN 0.320 nan 8.230 nan 0.000 0.433 316 I N -0.908 119.654 120.570 -0.012 0.000 2.252 316 I HA -0.265 3.907 4.170 0.002 0.000 0.245 316 I C 2.367 178.473 176.117 -0.018 0.000 1.102 316 I CA 1.099 62.406 61.300 0.011 0.000 1.385 316 I CB -0.259 37.760 38.000 0.030 0.000 1.064 316 I HN 0.339 nan 8.210 nan 0.000 0.414 317 E N 0.763 120.931 120.200 -0.054 0.000 2.033 317 E HA -0.277 4.074 4.350 0.002 0.000 0.199 317 E C 2.313 178.904 176.600 -0.016 0.000 1.011 317 E CA 1.773 58.147 56.400 -0.044 0.000 0.815 317 E CB -0.133 29.527 29.700 -0.067 0.000 0.755 317 E HN 0.376 nan 8.360 nan 0.000 0.451 318 M N 0.087 119.685 119.600 -0.004 0.000 2.106 318 M HA -0.246 4.235 4.480 0.002 0.000 0.259 318 M C 2.419 178.735 176.300 0.026 0.000 1.068 318 M CA 1.701 57.012 55.300 0.018 0.000 1.100 318 M CB -0.280 32.341 32.600 0.034 0.000 1.351 318 M HN 0.168 nan 8.290 nan 0.000 0.404 319 A N 0.002 122.837 122.820 0.025 0.000 1.898 319 A HA -0.169 4.152 4.320 0.002 0.000 0.216 319 A C 1.785 179.379 177.584 0.017 0.000 1.181 319 A CA 1.753 53.803 52.037 0.021 0.000 0.620 319 A CB -0.669 18.340 19.000 0.015 0.000 0.819 319 A HN 0.399 nan 8.150 nan 0.000 0.442 320 D N -0.680 119.727 120.400 0.011 0.000 2.123 320 D HA -0.187 4.454 4.640 0.002 0.000 0.196 320 D C 2.054 178.392 176.300 0.065 0.000 0.992 320 D CA 1.489 55.504 54.000 0.025 0.000 0.833 320 D CB -0.282 40.526 40.800 0.013 0.000 0.954 320 D HN 0.643 nan 8.370 nan 0.000 0.455 321 Q N 0.142 119.973 119.800 0.052 0.000 2.050 321 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 321 Q C 2.135 178.210 176.000 0.126 0.000 0.980 321 Q CA 1.439 57.293 55.803 0.085 0.000 0.840 321 Q CB -0.044 28.720 28.738 0.043 0.000 0.898 321 Q HN 0.191 nan 8.270 nan 0.000 0.424 322 A N 0.554 123.419 122.820 0.074 0.000 1.940 322 A HA -0.188 4.133 4.320 0.002 0.000 0.219 322 A C 1.936 179.550 177.584 0.050 0.000 1.176 322 A CA 1.258 53.328 52.037 0.056 0.000 0.631 322 A CB -0.596 18.426 19.000 0.036 0.000 0.814 322 A HN 0.452 nan 8.150 nan 0.000 0.446 323 L N -1.835 119.422 121.223 0.056 0.000 2.109 323 L HA -0.059 4.283 4.340 0.002 0.000 0.207 323 L C 2.242 179.144 176.870 0.053 0.000 1.086 323 L CA 2.061 56.924 54.840 0.038 0.000 0.760 323 L CB -0.755 41.324 42.059 0.032 0.000 0.910 323 L HN 0.517 nan 8.230 nan 0.000 0.437 324 Y N 0.436 120.730 120.300 -0.011 0.000 2.089 324 Y HA -0.294 4.257 4.550 0.002 0.000 0.282 324 Y C 2.563 178.458 175.900 -0.008 0.000 1.139 324 Y CA 2.215 60.310 58.100 -0.009 0.000 1.123 324 Y CB -0.488 37.969 38.460 -0.005 0.000 0.980 324 Y HN 0.313 nan 8.280 nan 0.000 0.493 325 Q N -0.093 119.686 119.800 -0.035 0.000 2.181 325 Q HA -0.189 4.152 4.340 0.002 0.000 0.205 325 Q C 2.400 178.323 176.000 -0.129 0.000 0.980 325 Q CA 1.508 57.245 55.803 -0.111 0.000 0.862 325 Q CB -0.346 28.413 28.738 0.035 0.000 0.905 325 Q HN 0.642 nan 8.270 nan 0.000 0.429 326 A N 0.958 123.728 122.820 -0.084 0.000 1.929 326 A HA -0.148 4.174 4.320 0.002 0.000 0.216 326 A C 1.829 179.350 177.584 -0.105 0.000 1.176 326 A CA 1.126 53.120 52.037 -0.070 0.000 0.628 326 A CB -0.139 18.838 19.000 -0.038 0.000 0.816 326 A HN 0.139 nan 8.150 nan 0.000 0.444 327 K N -0.049 120.263 120.400 -0.146 0.000 2.148 327 K HA -0.042 4.279 4.320 0.002 0.000 0.204 327 K C 0.980 177.461 176.600 -0.198 0.000 1.050 327 K CA 1.194 57.381 56.287 -0.166 0.000 0.942 327 K CB -0.094 32.307 32.500 -0.164 0.000 0.724 327 K HN 0.407 nan 8.250 nan 0.000 0.446 328 N N 0.721 119.249 118.700 -0.287 0.000 2.336 328 N HA -0.060 4.682 4.740 0.002 0.000 0.189 328 N C 0.476 175.897 175.510 -0.147 0.000 1.113 328 N CA 0.498 53.389 53.050 -0.265 0.000 0.858 328 N CB 0.294 38.502 38.487 -0.465 0.000 0.970 328 N HN 0.123 nan 8.380 nan 0.000 0.471 329 N N -0.178 118.454 118.700 -0.112 0.000 2.275 329 N HA 0.164 4.905 4.740 0.002 0.000 0.236 329 N C 0.760 176.249 175.510 -0.036 0.000 1.154 329 N CA 0.218 53.232 53.050 -0.061 0.000 0.866 329 N CB 0.260 38.718 38.487 -0.049 0.000 1.093 329 N HN 0.198 nan 8.380 nan 0.000 0.515 330 G N 0.318 109.097 108.800 -0.035 0.000 2.284 330 G HA2 -0.213 3.748 3.960 0.002 0.000 0.201 330 G HA3 -0.213 3.748 3.960 0.002 0.000 0.201 330 G C 0.106 175.008 174.900 0.004 0.000 0.998 330 G CA -0.162 44.937 45.100 -0.001 0.000 0.651 330 G HN 0.432 nan 8.290 nan 0.000 0.489 331 R N -1.364 119.115 120.500 -0.034 0.000 4.000 331 R HA -0.212 4.129 4.340 0.002 0.000 0.425 331 R C 0.400 176.697 176.300 -0.004 0.000 0.241 331 R CA 0.551 56.625 56.100 -0.043 0.000 1.350 331 R CB -1.386 28.864 30.300 -0.084 0.000 1.117 331 R HN 1.575 nan 8.270 nan 0.000 0.506 332 N N 1.470 120.170 118.700 -0.001 0.000 2.686 332 N HA -0.245 4.496 4.740 0.002 0.000 0.261 332 N C -1.024 174.491 175.510 0.008 0.000 1.001 332 N CA 2.239 55.299 53.050 0.018 0.000 0.764 332 N CB -0.441 38.078 38.487 0.054 0.000 0.898 332 N HN 0.514 nan 8.380 nan 0.000 0.544 333 Q N -2.621 117.175 119.800 -0.006 0.000 2.804 333 Q HA 0.592 4.933 4.340 0.002 0.000 0.302 333 Q C -1.529 174.464 176.000 -0.012 0.000 0.885 333 Q CA -1.177 54.621 55.803 -0.007 0.000 0.759 333 Q CB 0.869 29.603 28.738 -0.007 0.000 1.465 333 Q HN -0.040 nan 8.270 nan 0.000 0.432 334 V N 0.358 120.267 119.914 -0.008 0.000 2.483 334 V HA 0.803 4.924 4.120 0.002 0.000 0.295 334 V C 0.177 176.269 176.094 -0.004 0.000 1.035 334 V CA 0.024 62.320 62.300 -0.006 0.000 0.896 334 V CB 1.456 33.277 31.823 -0.003 0.000 0.986 334 V HN 0.815 nan 8.190 nan 0.000 0.447 335 G N 3.981 112.780 108.800 -0.001 0.000 2.461 335 G HA2 0.715 4.677 3.960 0.002 0.000 0.323 335 G HA3 0.715 4.677 3.960 0.002 0.000 0.323 335 G C -1.190 173.717 174.900 0.012 0.000 1.229 335 G CA -0.623 44.480 45.100 0.004 0.000 0.941 335 G HN 0.583 nan 8.290 nan 0.000 0.477 336 L N 1.915 123.148 121.223 0.015 0.000 2.322 336 L HA 0.613 4.954 4.340 0.002 0.000 0.281 336 L C 1.106 177.991 176.870 0.025 0.000 1.014 336 L CA -1.055 53.797 54.840 0.019 0.000 0.815 336 L CB 1.777 43.846 42.059 0.016 0.000 1.247 336 L HN 0.664 nan 8.230 nan 0.000 0.421 337 M N 1.073 120.691 119.600 0.029 0.000 2.356 337 M HA 0.409 4.890 4.480 0.002 0.000 0.348 337 M C 0.592 176.909 176.300 0.029 0.000 1.595 337 M CA 0.182 55.502 55.300 0.032 0.000 1.095 337 M CB -1.266 31.356 32.600 0.037 0.000 1.963 337 M HN 0.802 nan 8.290 nan 0.000 0.459 338 E N 2.224 122.440 120.200 0.028 0.000 2.384 338 E HA 0.524 4.875 4.350 0.002 0.000 0.266 338 E C 0.177 176.792 176.600 0.024 0.000 1.012 338 E CA 0.113 56.528 56.400 0.024 0.000 0.901 338 E CB -0.051 29.663 29.700 0.024 0.000 0.967 338 E HN 1.964 nan 8.360 nan 0.000 0.435 339 Q N 1.100 120.912 119.800 0.021 0.000 2.340 339 Q HA 0.647 4.988 4.340 0.002 0.000 0.259 339 Q C -0.270 175.741 176.000 0.017 0.000 0.964 339 Q CA -0.675 55.141 55.803 0.020 0.000 0.900 339 Q CB -0.262 28.488 28.738 0.019 0.000 1.228 339 Q HN 1.370 nan 8.270 nan 0.000 0.449 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.108 63.100 0.014 0.000 0.800 340 P CB 0.000 31.708 31.700 0.013 0.000 0.726