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 3d23_1_B DATA FIRST_RESID 0 DATA SEQUENCE SSGIVKMVSP TSKIEPCIVS VTYGSMTLNG LWLDDKVYCP RHVICSSSNM DATA SEQUENCE NEPDYSALLC RVTLGDFTIM SGRMSLTVVS YQMQGCQLVL TVSLQNPYTP DATA SEQUENCE KYTFGNVKPG ETFTVLAAYN GRPQGAFHVT MRSSYTIKGS FLCGSCGSVG DATA SEQUENCE YVLTGDSVKF VYMHQLELST GCHTGTDFTG NFYGPYRDAQ VVQLPVKDYV DATA SEQUENCE QTVNVIAWLY AAILNNCAWF VQNDVCSTED FNVWAMANGF SQVKADLVLD DATA SEQUENCE ALASMTGVSI ETLLAAIKRL YMGFQGRQIL GSCTFEDELA PSDVYQQLAG DATA SEQUENCE V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.624 174.600 0.040 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 63.223 63.200 0.039 0.000 0.593 1 S N 1.600 117.322 115.700 0.036 0.000 1.256 1 S HA -0.059 4.413 4.470 0.003 0.000 0.252 1 S C 1.456 176.078 174.600 0.038 0.000 0.624 1 S CA 1.619 59.846 58.200 0.044 0.000 1.010 1 S CB -1.633 61.608 63.200 0.067 0.000 1.002 1 S HN 2.873 nan 8.310 nan 0.000 0.487 2 G N 1.089 109.908 108.800 0.030 0.000 2.176 2 G HA2 -0.231 3.730 3.960 0.003 0.000 0.253 2 G HA3 -0.231 3.730 3.960 0.003 0.000 0.253 2 G C 0.008 174.922 174.900 0.023 0.000 0.979 2 G CA 0.455 45.568 45.100 0.021 0.000 0.641 2 G HN 1.245 nan 8.290 nan 0.000 0.530 3 I N 0.814 121.406 120.570 0.036 0.000 2.466 3 I HA 0.630 4.801 4.170 0.003 0.000 0.289 3 I C 0.322 176.452 176.117 0.020 0.000 1.026 3 I CA -0.982 60.339 61.300 0.036 0.000 1.078 3 I CB 2.043 40.084 38.000 0.069 0.000 1.249 3 I HN 0.370 nan 8.210 nan 0.000 0.429 4 V N 3.128 123.036 119.914 -0.011 0.000 3.156 4 V HA 0.643 4.765 4.120 0.003 0.000 0.311 4 V C -0.692 175.331 176.094 -0.118 0.000 1.208 4 V CA -1.060 61.216 62.300 -0.041 0.000 1.063 4 V CB 1.869 33.678 31.823 -0.023 0.000 1.098 4 V HN 0.391 nan 8.190 nan 0.000 0.452 5 K N 2.225 122.531 120.400 -0.157 0.000 2.171 5 K HA 0.430 4.752 4.320 0.003 0.000 0.274 5 K C -0.584 175.945 176.600 -0.118 0.000 1.110 5 K CA 0.295 56.406 56.287 -0.293 0.000 0.952 5 K CB 0.187 32.570 32.500 -0.195 0.000 1.309 5 K HN 0.805 nan 8.250 nan 0.000 0.414 6 M N 3.073 122.623 119.600 -0.083 0.000 2.188 6 M HA 0.142 4.624 4.480 0.003 0.000 0.357 6 M C -0.112 176.248 176.300 0.099 0.000 1.204 6 M CA -0.836 54.477 55.300 0.021 0.000 1.095 6 M CB 1.147 33.762 32.600 0.024 0.000 1.604 6 M HN 0.281 nan 8.290 nan 0.000 0.464 7 V N 1.689 121.643 119.914 0.066 0.000 2.713 7 V HA 0.631 4.753 4.120 0.003 0.000 0.307 7 V C -0.040 176.077 176.094 0.038 0.000 1.052 7 V CA -0.805 61.515 62.300 0.033 0.000 0.967 7 V CB 1.466 33.295 31.823 0.010 0.000 1.019 7 V HN 0.875 nan 8.190 nan 0.000 0.459 8 S N 4.481 120.188 115.700 0.012 0.000 2.564 8 S HA 0.389 4.860 4.470 0.003 0.000 0.278 8 S C -2.238 172.469 174.600 0.179 0.000 1.333 8 S CA -0.572 57.692 58.200 0.107 0.000 1.048 8 S CB 0.110 63.412 63.200 0.171 0.000 0.900 8 S HN 0.893 nan 8.310 nan 0.000 0.505 9 P HA 0.090 nan 4.420 nan 0.000 0.268 9 P C 0.781 178.171 177.300 0.149 0.000 1.208 9 P CA -0.134 63.038 63.100 0.121 0.000 0.777 9 P CB 0.225 31.971 31.700 0.076 0.000 0.875 10 T N -4.065 110.553 114.554 0.106 0.000 3.054 10 T HA -0.001 4.351 4.350 0.003 0.000 0.255 10 T C 1.586 176.277 174.700 -0.014 0.000 1.035 10 T CA 0.580 62.728 62.100 0.080 0.000 0.941 10 T CB -0.689 68.248 68.868 0.115 0.000 1.026 10 T HN 0.400 nan 8.240 nan 0.000 0.533 11 S N 2.298 117.997 115.700 -0.002 0.000 2.400 11 S HA -0.133 4.338 4.470 0.003 0.000 0.232 11 S C 1.840 176.416 174.600 -0.040 0.000 1.025 11 S CA 0.787 58.977 58.200 -0.015 0.000 0.993 11 S CB -0.493 62.712 63.200 0.007 0.000 0.808 11 S HN 0.610 nan 8.310 nan 0.000 0.478 12 K N -0.110 120.255 120.400 -0.059 0.000 2.366 12 K HA 0.226 4.548 4.320 0.003 0.000 0.198 12 K C 1.284 177.828 176.600 -0.093 0.000 1.044 12 K CA 0.748 56.997 56.287 -0.063 0.000 0.973 12 K CB -0.100 32.358 32.500 -0.071 0.000 0.767 12 K HN 0.363 nan 8.250 nan 0.000 0.475 13 I N 0.952 121.428 120.570 -0.156 0.000 2.810 13 I HA -0.071 4.100 4.170 0.003 0.000 0.262 13 I C 1.704 177.786 176.117 -0.057 0.000 1.131 13 I CA 0.872 62.098 61.300 -0.124 0.000 1.453 13 I CB -0.147 37.669 38.000 -0.307 0.000 1.161 13 I HN 0.029 nan 8.210 nan 0.000 0.444 14 E N 1.357 121.521 120.200 -0.060 0.000 2.086 14 E HA -0.222 4.129 4.350 0.003 0.000 0.200 14 E C -0.825 175.728 176.600 -0.077 0.000 1.012 14 E CA 1.657 58.034 56.400 -0.038 0.000 0.812 14 E CB -1.385 28.296 29.700 -0.032 0.000 0.743 14 E HN 0.410 nan 8.360 nan 0.000 0.453 15 P HA -0.021 nan 4.420 nan 0.000 0.239 15 P C 0.233 177.465 177.300 -0.113 0.000 1.184 15 P CA 0.765 63.697 63.100 -0.280 0.000 0.760 15 P CB -0.076 31.160 31.700 -0.773 0.000 0.884 16 C N -0.638 118.634 119.300 -0.047 0.000 2.697 16 C HA 0.210 4.671 4.460 0.003 0.000 0.267 16 C C 1.079 176.131 174.990 0.104 0.000 1.278 16 C CA -0.360 58.666 59.018 0.013 0.000 1.708 16 C CB -0.987 26.717 27.740 -0.061 0.000 1.860 16 C HN 0.107 nan 8.230 nan 0.000 0.589 17 I N 2.557 123.178 120.570 0.085 0.000 2.365 17 I HA 0.429 4.600 4.170 0.003 0.000 0.291 17 I C 0.245 176.429 176.117 0.111 0.000 1.004 17 I CA 0.099 61.455 61.300 0.093 0.000 1.311 17 I CB 0.600 38.644 38.000 0.073 0.000 1.401 17 I HN 0.025 nan 8.210 nan 0.000 0.491 18 V N 2.846 122.818 119.914 0.095 0.000 3.126 18 V HA 0.819 4.941 4.120 0.003 0.000 0.314 18 V C 0.013 176.125 176.094 0.030 0.000 1.138 18 V CA -0.845 61.488 62.300 0.056 0.000 1.034 18 V CB 1.723 33.549 31.823 0.006 0.000 1.075 18 V HN 0.794 nan 8.190 nan 0.000 0.442 19 S N 0.540 116.248 115.700 0.015 0.000 2.525 19 S HA 0.864 5.335 4.470 0.003 0.000 0.290 19 S C -0.591 174.012 174.600 0.005 0.000 1.152 19 S CA -0.638 57.575 58.200 0.022 0.000 1.072 19 S CB 1.385 64.608 63.200 0.038 0.000 1.027 19 S HN 1.188 nan 8.310 nan 0.000 0.500 20 V N 2.238 122.166 119.914 0.024 0.000 2.588 20 V HA 0.630 4.752 4.120 0.003 0.000 0.304 20 V C -0.211 175.946 176.094 0.105 0.000 1.042 20 V CA -0.465 61.863 62.300 0.047 0.000 0.877 20 V CB 1.869 33.695 31.823 0.006 0.000 0.996 20 V HN 1.056 nan 8.190 nan 0.000 0.425 21 T N 4.221 118.866 114.554 0.152 0.000 2.861 21 T HA 0.637 4.989 4.350 0.003 0.000 0.287 21 T C -1.698 173.124 174.700 0.204 0.000 1.003 21 T CA -0.418 61.766 62.100 0.140 0.000 0.977 21 T CB 1.309 70.221 68.868 0.073 0.000 0.996 21 T HN 0.616 nan 8.240 nan 0.000 0.448 22 Y N 1.858 122.166 120.300 0.013 0.000 2.396 22 Y HA 0.497 5.048 4.550 0.003 0.000 0.332 22 Y C 0.596 176.447 175.900 -0.082 0.000 1.034 22 Y CA 0.594 58.637 58.100 -0.096 0.000 1.057 22 Y CB 1.044 39.428 38.460 -0.127 0.000 1.220 22 Y HN 0.964 nan 8.280 nan 0.000 0.440 23 G N 2.881 111.356 108.800 -0.541 0.000 2.591 23 G HA2 -0.362 3.600 3.960 0.003 0.000 0.298 23 G HA3 -0.362 3.600 3.960 0.003 0.000 0.298 23 G C 0.665 175.493 174.900 -0.120 0.000 1.195 23 G CA 0.633 45.541 45.100 -0.320 0.000 0.989 23 G HN 1.516 nan 8.290 nan 0.000 0.551 24 S N -0.487 115.189 115.700 -0.040 0.000 2.582 24 S HA 0.648 5.120 4.470 0.003 0.000 0.234 24 S C 0.603 175.226 174.600 0.037 0.000 0.961 24 S CA 0.575 58.772 58.200 -0.006 0.000 0.953 24 S CB 0.405 63.603 63.200 -0.003 0.000 0.800 24 S HN 0.617 nan 8.310 nan 0.000 0.471 25 M N 2.715 122.355 119.600 0.066 0.000 2.253 25 M HA 0.433 4.915 4.480 0.003 0.000 0.314 25 M C -1.402 174.963 176.300 0.109 0.000 1.019 25 M CA 0.213 55.575 55.300 0.103 0.000 0.932 25 M CB 1.908 34.593 32.600 0.140 0.000 1.606 25 M HN 0.095 nan 8.290 nan 0.000 0.430 26 T N 5.783 120.398 114.554 0.101 0.000 2.856 26 T HA 0.808 5.160 4.350 0.003 0.000 0.283 26 T C -0.483 174.277 174.700 0.100 0.000 1.008 26 T CA -0.600 61.558 62.100 0.097 0.000 0.997 26 T CB 1.676 70.595 68.868 0.085 0.000 0.992 26 T HN 0.618 nan 8.240 nan 0.000 0.454 27 L N 0.321 121.590 121.223 0.076 0.000 2.461 27 L HA 0.741 5.083 4.340 0.003 0.000 0.242 27 L C -0.927 175.961 176.870 0.029 0.000 1.143 27 L CA -1.098 53.776 54.840 0.057 0.000 0.984 27 L CB 0.603 42.686 42.059 0.040 0.000 1.573 27 L HN 0.383 nan 8.230 nan 0.000 0.404 28 N N -0.789 117.915 118.700 0.006 0.000 2.443 28 N HA 0.762 5.504 4.740 0.003 0.000 0.293 28 N C -0.815 174.697 175.510 0.003 0.000 1.159 28 N CA -0.136 52.921 53.050 0.012 0.000 0.904 28 N CB 2.106 40.602 38.487 0.015 0.000 1.214 28 N HN 0.998 nan 8.380 nan 0.000 0.513 29 G N -0.168 108.647 108.800 0.024 0.000 2.642 29 G HA2 0.559 4.520 3.960 0.003 0.000 0.293 29 G HA3 0.559 4.520 3.960 0.003 0.000 0.293 29 G C -1.759 173.189 174.900 0.081 0.000 1.341 29 G CA -0.390 44.729 45.100 0.033 0.000 0.916 29 G HN 0.359 nan 8.290 nan 0.000 0.474 30 L N 0.464 121.762 121.223 0.126 0.000 2.325 30 L HA 0.759 5.101 4.340 0.003 0.000 0.281 30 L C -1.568 175.422 176.870 0.199 0.000 1.004 30 L CA -0.998 53.891 54.840 0.082 0.000 0.823 30 L CB 1.459 43.485 42.059 -0.055 0.000 1.236 30 L HN 0.576 nan 8.230 nan 0.000 0.415 31 W N 7.894 129.156 121.300 -0.064 0.000 2.294 31 W HA 0.680 5.341 4.660 0.003 0.000 0.314 31 W C -1.983 174.489 176.519 -0.078 0.000 1.044 31 W CA -1.324 55.995 57.345 -0.044 0.000 1.284 31 W CB 0.753 30.195 29.460 -0.030 0.000 1.231 31 W HN 0.400 nan 8.180 nan 0.000 0.419 32 L N 7.428 128.690 121.223 0.066 0.000 2.431 32 L HA 0.283 4.625 4.340 0.003 0.000 0.266 32 L C 0.627 177.481 176.870 -0.027 0.000 0.978 32 L CA -0.962 53.763 54.840 -0.193 0.000 0.822 32 L CB 2.070 43.883 42.059 -0.410 0.000 1.310 32 L HN 0.410 nan 8.230 nan 0.000 0.409 33 D N 1.727 122.076 120.400 -0.085 0.000 3.793 33 D HA -0.291 4.351 4.640 0.003 0.000 0.154 33 D C 0.392 176.744 176.300 0.087 0.000 0.841 33 D CA 2.318 56.315 54.000 -0.004 0.000 0.960 33 D CB -0.258 40.605 40.800 0.106 0.000 0.443 33 D HN 0.971 nan 8.370 nan 0.000 0.401 34 D N 0.755 121.266 120.400 0.184 0.000 2.427 34 D HA 0.079 4.721 4.640 0.003 0.000 0.224 34 D C -0.180 176.244 176.300 0.207 0.000 1.157 34 D CA 0.035 54.200 54.000 0.275 0.000 0.828 34 D CB 0.149 41.046 40.800 0.163 0.000 0.974 34 D HN 0.028 nan 8.370 nan 0.000 0.498 35 K N 0.566 121.094 120.400 0.214 0.000 2.207 35 K HA 0.492 4.813 4.320 0.003 0.000 0.255 35 K C -0.585 176.054 176.600 0.064 0.000 0.941 35 K CA -1.104 55.193 56.287 0.017 0.000 0.825 35 K CB 2.832 35.271 32.500 -0.102 0.000 1.119 35 K HN 0.042 nan 8.250 nan 0.000 0.430 36 V N 3.262 123.053 119.914 -0.204 0.000 2.487 36 V HA 0.518 4.640 4.120 0.003 0.000 0.298 36 V C -1.600 174.269 176.094 -0.376 0.000 1.028 36 V CA -0.639 61.563 62.300 -0.163 0.000 0.860 36 V CB 0.669 32.386 31.823 -0.177 0.000 0.991 36 V HN 0.606 nan 8.190 nan 0.000 0.427 37 Y N 5.822 126.105 120.300 -0.029 0.000 2.342 37 Y HA 0.767 5.319 4.550 0.003 0.000 0.334 37 Y C 0.644 176.495 175.900 -0.082 0.000 1.067 37 Y CA -0.218 57.856 58.100 -0.043 0.000 1.128 37 Y CB 1.531 40.037 38.460 0.077 0.000 1.200 37 Y HN 1.056 nan 8.280 nan 0.000 0.464 38 C N 1.813 121.094 119.300 -0.032 0.000 3.311 38 C HA 0.702 5.164 4.460 0.003 0.000 0.325 38 C C -3.041 171.824 174.990 -0.208 0.000 1.352 38 C CA -2.707 56.244 59.018 -0.112 0.000 1.308 38 C CB 1.733 29.397 27.740 -0.126 0.000 1.619 38 C HN 0.495 nan 8.230 nan 0.000 0.469 39 P HA 0.251 nan 4.420 nan 0.000 0.269 39 P C 0.636 177.703 177.300 -0.388 0.000 1.209 39 P CA -0.015 62.849 63.100 -0.392 0.000 0.776 39 P CB 0.472 31.820 31.700 -0.587 0.000 0.876 40 R N 2.809 123.109 120.500 -0.333 0.000 2.115 40 R HA -0.146 4.196 4.340 0.003 0.000 0.226 40 R C 1.484 177.700 176.300 -0.140 0.000 1.100 40 R CA 1.436 57.377 56.100 -0.265 0.000 0.980 40 R CB -1.382 28.712 30.300 -0.343 0.000 0.875 40 R HN 0.545 nan 8.270 nan 0.000 0.445 41 H N -0.318 118.756 119.070 0.007 0.000 2.566 41 H HA -0.012 4.546 4.556 0.003 0.000 0.285 41 H C 1.636 177.033 175.328 0.115 0.000 1.041 41 H CA 0.747 56.925 56.048 0.215 0.000 1.207 41 H CB -0.315 29.576 29.762 0.214 0.000 1.353 41 H HN 0.081 nan 8.280 nan 0.000 0.604 42 V N 1.416 121.248 119.914 -0.137 0.000 2.720 42 V HA -0.164 3.958 4.120 0.003 0.000 0.256 42 V C 1.805 177.907 176.094 0.014 0.000 1.082 42 V CA 1.710 63.999 62.300 -0.020 0.000 1.101 42 V CB -0.565 31.245 31.823 -0.022 0.000 0.693 42 V HN 0.795 nan 8.190 nan 0.000 0.479 43 I N -2.907 117.615 120.570 -0.080 0.000 3.861 43 I HA 0.258 4.430 4.170 0.003 0.000 0.329 43 I C 0.801 176.906 176.117 -0.020 0.000 1.321 43 I CA -0.505 60.611 61.300 -0.306 0.000 1.126 43 I CB -0.744 36.944 38.000 -0.520 0.000 1.018 43 I HN 0.065 nan 8.210 nan 0.000 0.407 44 C N 1.480 120.837 119.300 0.096 0.000 2.595 44 C HA 0.554 5.016 4.460 0.003 0.000 0.384 44 C C 1.017 176.067 174.990 0.100 0.000 1.289 44 C CA -0.122 58.942 59.018 0.077 0.000 2.372 44 C CB 0.879 28.678 27.740 0.098 0.000 2.593 44 C HN 0.697 nan 8.230 nan 0.000 0.639 45 S N 0.370 116.105 115.700 0.058 0.000 2.532 45 S HA 0.326 4.798 4.470 0.003 0.000 0.299 45 S C 0.430 175.044 174.600 0.024 0.000 1.105 45 S CA -0.138 58.093 58.200 0.051 0.000 1.018 45 S CB 1.464 64.686 63.200 0.037 0.000 1.021 45 S HN 0.985 nan 8.310 nan 0.000 0.483 46 S N 2.300 118.016 115.700 0.028 0.000 2.776 46 S HA -0.057 4.414 4.470 0.003 0.000 0.242 46 S C 1.011 175.611 174.600 -0.000 0.000 0.977 46 S CA 0.427 58.636 58.200 0.015 0.000 0.985 46 S CB -1.192 62.022 63.200 0.023 0.000 0.782 46 S HN 1.194 nan 8.310 nan 0.000 0.542 47 S N -0.224 115.471 115.700 -0.007 0.000 2.537 47 S HA 0.357 4.829 4.470 0.003 0.000 0.246 47 S C 0.693 175.274 174.600 -0.031 0.000 1.036 47 S CA -0.839 57.351 58.200 -0.016 0.000 1.041 47 S CB -0.091 63.101 63.200 -0.013 0.000 0.799 47 S HN 0.442 nan 8.310 nan 0.000 0.456 48 N N 1.819 120.495 118.700 -0.040 0.000 2.765 48 N HA 0.268 5.010 4.740 0.003 0.000 0.230 48 N C 0.259 175.722 175.510 -0.078 0.000 1.022 48 N CA 0.292 53.296 53.050 -0.077 0.000 1.106 48 N CB -0.372 38.052 38.487 -0.104 0.000 1.527 48 N HN 0.406 nan 8.380 nan 0.000 0.507 49 M N 2.385 121.948 119.600 -0.060 0.000 2.330 49 M HA -0.178 4.303 4.480 0.003 0.000 0.436 49 M C 0.636 176.910 176.300 -0.044 0.000 1.536 49 M CA 0.844 56.115 55.300 -0.048 0.000 0.842 49 M CB -0.358 32.225 32.600 -0.028 0.000 2.060 49 M HN 0.463 nan 8.290 nan 0.000 0.511 50 N N 2.085 120.758 118.700 -0.046 0.000 2.459 50 N HA -0.125 4.617 4.740 0.003 0.000 0.255 50 N C -0.878 174.604 175.510 -0.045 0.000 1.648 50 N CA 0.851 53.877 53.050 -0.039 0.000 3.273 50 N CB -0.107 38.357 38.487 -0.037 0.000 1.521 50 N HN 0.673 nan 8.380 nan 0.000 1.136 51 E N 0.754 120.915 120.200 -0.065 0.000 3.074 51 E HA 0.472 4.824 4.350 0.003 0.000 0.287 51 E C -2.857 173.661 176.600 -0.136 0.000 1.194 51 E CA -1.536 54.820 56.400 -0.074 0.000 0.836 51 E CB 1.151 30.821 29.700 -0.050 0.000 1.468 51 E HN 0.303 nan 8.360 nan 0.000 0.383 52 P HA 0.131 nan 4.420 nan 0.000 0.271 52 P C -0.737 176.323 177.300 -0.399 0.000 1.216 52 P CA -0.336 62.483 63.100 -0.468 0.000 0.771 52 P CB 0.682 31.768 31.700 -1.024 0.000 0.864 53 D N 2.100 122.338 120.400 -0.271 0.000 2.479 53 D HA 0.074 4.716 4.640 0.003 0.000 0.218 53 D C 0.167 176.400 176.300 -0.113 0.000 1.131 53 D CA -0.341 53.584 54.000 -0.125 0.000 0.916 53 D CB -0.116 40.643 40.800 -0.069 0.000 1.022 53 D HN 0.236 nan 8.370 nan 0.000 0.515 54 Y N 1.564 121.864 120.300 -0.000 0.000 2.242 54 Y HA -0.173 4.378 4.550 0.003 0.000 0.291 54 Y C 2.663 178.561 175.900 -0.004 0.000 1.137 54 Y CA 1.282 59.380 58.100 -0.004 0.000 1.181 54 Y CB -0.257 38.204 38.460 0.002 0.000 0.989 54 Y HN 0.404 nan 8.280 nan 0.000 0.527 55 S N 0.031 115.815 115.700 0.141 0.000 2.370 55 S HA -0.277 4.195 4.470 0.003 0.000 0.226 55 S C 2.322 176.958 174.600 0.060 0.000 1.033 55 S CA 1.020 59.273 58.200 0.089 0.000 1.011 55 S CB -1.039 62.201 63.200 0.066 0.000 0.852 55 S HN 0.416 nan 8.310 nan 0.000 0.457 56 A N 1.610 124.452 122.820 0.036 0.000 1.933 56 A HA 0.070 4.391 4.320 0.003 0.000 0.218 56 A C 2.163 179.754 177.584 0.012 0.000 1.175 56 A CA 1.237 53.284 52.037 0.017 0.000 0.628 56 A CB -0.726 18.272 19.000 -0.002 0.000 0.814 56 A HN 0.392 nan 8.150 nan 0.000 0.444 57 L N -0.431 120.795 121.223 0.006 0.000 2.046 57 L HA -0.111 4.231 4.340 0.003 0.000 0.208 57 L C 2.445 179.312 176.870 -0.005 0.000 1.077 57 L CA 1.304 56.141 54.840 -0.005 0.000 0.747 57 L CB -0.934 41.119 42.059 -0.012 0.000 0.896 57 L HN 0.411 nan 8.230 nan 0.000 0.432 58 L N -1.288 119.950 121.223 0.025 0.000 2.013 58 L HA -0.371 3.971 4.340 0.003 0.000 0.212 58 L C 2.610 179.501 176.870 0.035 0.000 1.073 58 L CA 1.722 56.576 54.840 0.025 0.000 0.753 58 L CB -0.358 41.755 42.059 0.090 0.000 0.890 58 L HN 0.409 nan 8.230 nan 0.000 0.432 59 C N -0.285 119.045 119.300 0.051 0.000 2.403 59 C HA -0.199 4.263 4.460 0.003 0.000 0.277 59 C C 2.619 177.633 174.990 0.040 0.000 1.248 59 C CA 0.898 59.949 59.018 0.056 0.000 1.762 59 C CB -1.235 26.530 27.740 0.041 0.000 2.014 59 C HN 0.490 nan 8.230 nan 0.000 0.486 60 R N 0.117 120.629 120.500 0.020 0.000 2.299 60 R HA 0.113 4.455 4.340 0.003 0.000 0.197 60 R C 0.394 176.705 176.300 0.020 0.000 0.971 60 R CA 0.251 56.363 56.100 0.021 0.000 1.030 60 R CB -0.299 30.017 30.300 0.026 0.000 0.932 60 R HN 0.318 nan 8.270 nan 0.000 0.477 61 V N 2.565 122.457 119.914 -0.037 0.000 2.521 61 V HA 0.033 4.154 4.120 0.003 0.000 0.286 61 V C 0.811 176.835 176.094 -0.117 0.000 1.034 61 V CA 0.247 62.455 62.300 -0.153 0.000 1.045 61 V CB 1.137 32.677 31.823 -0.472 0.000 0.974 61 V HN 0.330 nan 8.190 nan 0.000 0.480 62 T N 3.407 117.911 114.554 -0.083 0.000 2.883 62 T HA 0.458 4.809 4.350 0.003 0.000 0.284 62 T C 0.662 175.388 174.700 0.045 0.000 1.041 62 T CA -0.657 61.463 62.100 0.032 0.000 1.007 62 T CB 1.375 70.266 68.868 0.037 0.000 1.220 62 T HN 0.192 nan 8.240 nan 0.000 0.552 63 L N 1.306 122.638 121.223 0.181 0.000 2.023 63 L HA 0.342 4.684 4.340 0.003 0.000 0.205 63 L C 2.584 179.560 176.870 0.177 0.000 1.073 63 L CA 2.420 57.417 54.840 0.262 0.000 0.745 63 L CB -1.214 40.981 42.059 0.227 0.000 0.900 63 L HN 0.986 nan 8.230 nan 0.000 0.435 64 G N -1.926 106.920 108.800 0.077 0.000 3.124 64 G HA2 -0.117 3.844 3.960 0.003 0.000 0.212 64 G HA3 -0.117 3.844 3.960 0.003 0.000 0.212 64 G C 0.913 175.793 174.900 -0.032 0.000 1.181 64 G CA 0.125 45.249 45.100 0.040 0.000 0.803 64 G HN 0.302 nan 8.290 nan 0.000 0.529 65 D N 0.214 120.546 120.400 -0.113 0.000 2.310 65 D HA -0.008 4.633 4.640 0.003 0.000 0.212 65 D C 0.070 176.171 176.300 -0.331 0.000 0.965 65 D CA 0.427 54.230 54.000 -0.328 0.000 0.879 65 D CB 0.062 40.602 40.800 -0.434 0.000 0.921 65 D HN 0.255 nan 8.370 nan 0.000 0.510 66 F N 0.534 120.511 119.950 0.044 0.000 2.410 66 F HA 0.269 4.798 4.527 0.003 0.000 0.349 66 F C 0.741 176.537 175.800 -0.007 0.000 1.117 66 F CA -0.437 57.595 58.000 0.053 0.000 1.104 66 F CB 1.475 40.499 39.000 0.040 0.000 1.122 66 F HN -0.463 nan 8.300 nan 0.000 0.483 67 T N 5.465 120.119 114.554 0.167 0.000 2.770 67 T HA 0.622 4.974 4.350 0.003 0.000 0.283 67 T C -0.242 174.492 174.700 0.056 0.000 0.988 67 T CA -0.383 61.761 62.100 0.073 0.000 0.957 67 T CB 0.599 69.485 68.868 0.030 0.000 0.930 67 T HN 0.302 nan 8.240 nan 0.000 0.443 68 I N 4.378 124.941 120.570 -0.012 0.000 2.410 68 I HA 0.381 4.553 4.170 0.003 0.000 0.286 68 I C -0.502 175.549 176.117 -0.111 0.000 1.009 68 I CA -0.769 60.483 61.300 -0.080 0.000 1.111 68 I CB 1.502 39.396 38.000 -0.176 0.000 1.262 68 I HN 0.314 nan 8.210 nan 0.000 0.443 69 M N 4.590 124.146 119.600 -0.074 0.000 2.294 69 M HA 0.311 4.793 4.480 0.003 0.000 0.335 69 M C -0.134 176.138 176.300 -0.047 0.000 1.079 69 M CA -0.437 54.830 55.300 -0.055 0.000 0.982 69 M CB 1.478 34.073 32.600 -0.009 0.000 1.651 69 M HN 0.413 nan 8.290 nan 0.000 0.437 70 S N 2.289 117.966 115.700 -0.038 0.000 2.532 70 S HA 0.632 5.103 4.470 0.003 0.000 0.318 70 S C 0.817 175.462 174.600 0.074 0.000 1.083 70 S CA 0.539 58.776 58.200 0.061 0.000 1.131 70 S CB 0.037 63.344 63.200 0.178 0.000 0.973 70 S HN 1.079 nan 8.310 nan 0.000 0.468 71 G N 5.832 114.669 108.800 0.062 0.000 2.634 71 G HA2 -0.405 3.557 3.960 0.003 0.000 0.318 71 G HA3 -0.405 3.557 3.960 0.003 0.000 0.318 71 G C 0.615 175.540 174.900 0.042 0.000 1.207 71 G CA 0.944 46.075 45.100 0.052 0.000 0.987 71 G HN 1.084 nan 8.290 nan 0.000 0.547 72 R N 0.201 120.728 120.500 0.044 0.000 2.312 72 R HA 0.547 4.889 4.340 0.003 0.000 0.205 72 R C 1.550 177.866 176.300 0.027 0.000 0.904 72 R CA 0.976 57.096 56.100 0.033 0.000 1.052 72 R CB 0.116 30.436 30.300 0.035 0.000 1.014 72 R HN 0.570 nan 8.270 nan 0.000 0.503 73 M N 1.716 121.336 119.600 0.033 0.000 2.120 73 M HA 0.228 4.710 4.480 0.003 0.000 0.354 73 M C -0.714 175.573 176.300 -0.021 0.000 1.287 73 M CA -0.321 54.993 55.300 0.024 0.000 1.103 73 M CB 1.391 34.029 32.600 0.062 0.000 1.623 73 M HN 0.171 nan 8.290 nan 0.000 0.471 74 S N 6.163 121.846 115.700 -0.027 0.000 2.465 74 S HA 0.481 4.953 4.470 0.003 0.000 0.279 74 S C -0.523 174.024 174.600 -0.089 0.000 1.201 74 S CA -0.796 57.372 58.200 -0.053 0.000 1.053 74 S CB 0.203 63.387 63.200 -0.026 0.000 0.953 74 S HN 0.750 nan 8.310 nan 0.000 0.488 75 L N 4.649 125.774 121.223 -0.162 0.000 2.334 75 L HA 0.433 4.774 4.340 0.003 0.000 0.277 75 L C 0.751 177.544 176.870 -0.129 0.000 1.075 75 L CA -0.788 53.923 54.840 -0.214 0.000 0.804 75 L CB 1.396 43.185 42.059 -0.450 0.000 1.174 75 L HN 0.676 nan 8.230 nan 0.000 0.438 76 T N -0.143 114.358 114.554 -0.088 0.000 2.767 76 T HA 0.384 4.736 4.350 0.003 0.000 0.288 76 T C -0.203 174.472 174.700 -0.042 0.000 0.963 76 T CA -0.745 61.332 62.100 -0.038 0.000 1.019 76 T CB 1.541 70.404 68.868 -0.009 0.000 0.923 76 T HN 0.386 nan 8.240 nan 0.000 0.468 77 V N 4.302 124.209 119.914 -0.011 0.000 2.530 77 V HA 0.439 4.561 4.120 0.003 0.000 0.282 77 V C 0.374 176.490 176.094 0.036 0.000 1.048 77 V CA -0.046 62.250 62.300 -0.006 0.000 0.997 77 V CB 1.090 32.907 31.823 -0.009 0.000 0.987 77 V HN 0.854 nan 8.190 nan 0.000 0.477 78 V N 4.897 124.817 119.914 0.010 0.000 3.570 78 V HA 0.319 4.441 4.120 0.003 0.000 0.257 78 V C 0.696 176.789 176.094 -0.003 0.000 1.272 78 V CA 1.145 63.452 62.300 0.011 0.000 1.079 78 V CB 0.645 32.468 31.823 -0.001 0.000 0.829 78 V HN 1.173 nan 8.190 nan 0.000 0.454 79 S N -0.026 115.663 115.700 -0.019 0.000 2.547 79 S HA 0.636 5.108 4.470 0.003 0.000 0.270 79 S C -1.288 173.285 174.600 -0.046 0.000 1.150 79 S CA -0.683 57.472 58.200 -0.075 0.000 0.850 79 S CB 1.775 64.898 63.200 -0.129 0.000 1.118 79 S HN 0.359 nan 8.310 nan 0.000 0.461 80 Y N 0.191 120.462 120.300 -0.048 0.000 2.409 80 Y HA 0.827 5.379 4.550 0.003 0.000 0.343 80 Y C -0.607 175.256 175.900 -0.061 0.000 0.973 80 Y CA -0.865 57.179 58.100 -0.093 0.000 1.064 80 Y CB 1.451 39.897 38.460 -0.024 0.000 1.207 80 Y HN 0.956 nan 8.280 nan 0.000 0.452 81 Q N 4.429 124.249 119.800 0.032 0.000 2.379 81 Q HA 0.465 4.807 4.340 0.003 0.000 0.278 81 Q C -1.648 174.370 176.000 0.029 0.000 1.068 81 Q CA -1.191 54.629 55.803 0.029 0.000 0.816 81 Q CB 3.049 31.759 28.738 -0.047 0.000 1.387 81 Q HN 0.997 nan 8.270 nan 0.000 0.413 82 M N 2.464 122.087 119.600 0.039 0.000 2.144 82 M HA 0.215 4.697 4.480 0.003 0.000 0.356 82 M C -1.098 175.182 176.300 -0.034 0.000 1.217 82 M CA -0.049 55.244 55.300 -0.013 0.000 1.087 82 M CB 1.110 33.709 32.600 -0.001 0.000 1.609 82 M HN 0.768 nan 8.290 nan 0.000 0.467 83 Q N 5.062 124.826 119.800 -0.062 0.000 2.337 83 Q HA 0.488 4.830 4.340 0.003 0.000 0.264 83 Q C 0.157 176.103 176.000 -0.090 0.000 1.007 83 Q CA 0.270 56.039 55.803 -0.057 0.000 0.727 83 Q CB 1.395 30.112 28.738 -0.035 0.000 1.256 83 Q HN 1.070 nan 8.270 nan 0.000 0.467 84 G N 2.145 110.895 108.800 -0.082 0.000 2.591 84 G HA2 -0.366 3.596 3.960 0.003 0.000 0.298 84 G HA3 -0.366 3.596 3.960 0.003 0.000 0.298 84 G C 0.239 175.060 174.900 -0.131 0.000 1.195 84 G CA 0.285 45.329 45.100 -0.093 0.000 0.989 84 G HN 0.732 nan 8.290 nan 0.000 0.551 85 C N 2.199 121.408 119.300 -0.152 0.000 2.404 85 C HA 0.604 5.065 4.460 0.003 0.000 0.325 85 C C 0.599 175.429 174.990 -0.267 0.000 1.363 85 C CA 0.423 59.321 59.018 -0.200 0.000 1.775 85 C CB -1.865 25.860 27.740 -0.025 0.000 2.254 85 C HN 0.789 nan 8.230 nan 0.000 0.568 86 Q N -0.092 119.565 119.800 -0.239 0.000 2.451 86 Q HA 0.745 5.086 4.340 0.003 0.000 0.281 86 Q C -1.672 174.226 176.000 -0.171 0.000 1.099 86 Q CA -0.737 54.930 55.803 -0.227 0.000 0.806 86 Q CB 1.408 30.011 28.738 -0.226 0.000 1.419 86 Q HN 0.329 nan 8.270 nan 0.000 0.427 87 L N 1.656 122.774 121.223 -0.175 0.000 2.322 87 L HA 0.567 4.908 4.340 0.003 0.000 0.279 87 L C -0.776 175.974 176.870 -0.200 0.000 1.036 87 L CA -1.247 53.491 54.840 -0.170 0.000 0.807 87 L CB 2.020 43.948 42.059 -0.219 0.000 1.226 87 L HN 0.503 nan 8.230 nan 0.000 0.433 88 V N 4.987 124.779 119.914 -0.203 0.000 2.328 88 V HA 0.331 4.452 4.120 0.003 0.000 0.278 88 V C -0.000 175.924 176.094 -0.283 0.000 1.021 88 V CA -0.386 61.717 62.300 -0.328 0.000 0.838 88 V CB 1.359 33.028 31.823 -0.257 0.000 0.999 88 V HN 0.488 nan 8.190 nan 0.000 0.447 89 L N 4.772 125.782 121.223 -0.355 0.000 2.264 89 L HA 0.429 4.771 4.340 0.003 0.000 0.287 89 L C 0.551 177.278 176.870 -0.238 0.000 1.039 89 L CA -0.099 54.555 54.840 -0.311 0.000 0.829 89 L CB 1.261 43.053 42.059 -0.445 0.000 1.211 89 L HN 0.540 nan 8.230 nan 0.000 0.427 90 T N 3.035 117.496 114.554 -0.155 0.000 2.884 90 T HA 0.414 4.766 4.350 0.003 0.000 0.298 90 T C 0.277 174.932 174.700 -0.076 0.000 0.998 90 T CA -0.402 61.642 62.100 -0.095 0.000 1.124 90 T CB 1.507 70.340 68.868 -0.060 0.000 0.931 90 T HN 0.409 nan 8.240 nan 0.000 0.531 91 V N 0.188 120.076 119.914 -0.043 0.000 3.158 91 V HA 0.700 4.822 4.120 0.003 0.000 0.315 91 V C 1.186 177.286 176.094 0.009 0.000 1.148 91 V CA -0.476 61.791 62.300 -0.056 0.000 1.042 91 V CB 1.491 33.213 31.823 -0.168 0.000 1.101 91 V HN 0.802 nan 8.190 nan 0.000 0.448 92 S N 0.300 116.003 115.700 0.005 0.000 2.527 92 S HA 0.192 4.664 4.470 0.003 0.000 0.222 92 S C 0.223 174.872 174.600 0.081 0.000 0.985 92 S CA 0.599 58.820 58.200 0.035 0.000 0.921 92 S CB -0.402 62.810 63.200 0.021 0.000 0.772 92 S HN 0.936 nan 8.310 nan 0.000 0.529 93 L N 1.727 123.034 121.223 0.140 0.000 2.365 93 L HA 0.634 4.976 4.340 0.003 0.000 0.273 93 L C -0.749 176.367 176.870 0.410 0.000 1.000 93 L CA -0.707 54.284 54.840 0.252 0.000 0.819 93 L CB 2.150 44.376 42.059 0.279 0.000 1.284 93 L HN 0.177 nan 8.230 nan 0.000 0.418 94 Q N 3.473 123.422 119.800 0.248 0.000 2.288 94 Q HA 0.228 4.570 4.340 0.003 0.000 0.258 94 Q C -0.375 175.609 176.000 -0.028 0.000 0.957 94 Q CA 0.485 56.365 55.803 0.129 0.000 0.919 94 Q CB 0.562 29.326 28.738 0.042 0.000 1.185 94 Q HN 0.704 nan 8.270 nan 0.000 0.408 95 N N 5.819 124.245 118.700 -0.457 0.000 2.416 95 N HA 0.082 4.824 4.740 0.003 0.000 0.265 95 N C -1.681 173.531 175.510 -0.497 0.000 1.195 95 N CA -1.395 50.985 53.050 -1.116 0.000 0.943 95 N CB 0.790 38.015 38.487 -2.103 0.000 1.115 95 N HN 0.538 nan 8.380 nan 0.000 0.481 96 P HA -0.116 nan 4.420 nan 0.000 0.230 96 P C -0.098 176.995 177.300 -0.344 0.000 1.158 96 P CA 1.095 64.021 63.100 -0.289 0.000 0.769 96 P CB -0.039 31.477 31.700 -0.306 0.000 0.807 97 Y N -0.295 119.852 120.300 -0.254 0.000 2.461 97 Y HA 0.110 4.662 4.550 0.003 0.000 0.277 97 Y C 0.969 176.763 175.900 -0.176 0.000 1.182 97 Y CA -0.114 57.879 58.100 -0.178 0.000 1.276 97 Y CB -0.866 37.507 38.460 -0.146 0.000 1.087 97 Y HN -0.203 nan 8.280 nan 0.000 0.519 98 T N 4.797 119.287 114.554 -0.107 0.000 2.866 98 T HA 0.027 4.378 4.350 0.003 0.000 0.293 98 T C -2.065 172.642 174.700 0.012 0.000 1.005 98 T CA -0.860 61.187 62.100 -0.088 0.000 1.162 98 T CB 0.337 69.148 68.868 -0.095 0.000 0.968 98 T HN 0.105 nan 8.240 nan 0.000 0.530 99 P HA 0.287 nan 4.420 nan 0.000 0.281 99 P C -0.352 177.058 177.300 0.183 0.000 1.264 99 P CA -0.910 62.244 63.100 0.090 0.000 0.824 99 P CB 0.697 32.434 31.700 0.062 0.000 1.092 100 K N 1.560 122.007 120.400 0.079 0.000 2.476 100 K HA -0.045 4.277 4.320 0.003 0.000 0.273 100 K C 0.068 176.733 176.600 0.108 0.000 1.056 100 K CA 1.265 57.566 56.287 0.024 0.000 1.150 100 K CB -0.964 31.523 32.500 -0.023 0.000 0.838 100 K HN 0.624 nan 8.250 nan 0.000 0.486 101 Y N -1.755 118.483 120.300 -0.103 0.000 2.670 101 Y HA 0.597 5.149 4.550 0.003 0.000 0.334 101 Y C -0.547 175.238 175.900 -0.192 0.000 1.185 101 Y CA -1.189 56.837 58.100 -0.124 0.000 1.053 101 Y CB 1.262 39.723 38.460 0.002 0.000 1.298 101 Y HN 0.509 nan 8.280 nan 0.000 0.459 102 T N -1.214 113.314 114.554 -0.043 0.000 2.864 102 T HA 0.700 5.052 4.350 0.003 0.000 0.299 102 T C -1.597 173.125 174.700 0.036 0.000 1.166 102 T CA -0.711 61.289 62.100 -0.168 0.000 1.007 102 T CB 1.752 70.568 68.868 -0.087 0.000 1.219 102 T HN 0.460 nan 8.240 nan 0.000 0.506 103 F N 0.500 120.536 119.950 0.143 0.000 2.421 103 F HA 0.833 5.361 4.527 0.003 0.000 0.337 103 F C 0.968 176.831 175.800 0.106 0.000 1.105 103 F CA -0.511 57.568 58.000 0.132 0.000 1.049 103 F CB 1.659 40.722 39.000 0.104 0.000 1.139 103 F HN 1.142 nan 8.300 nan 0.000 0.479 104 G N 1.860 110.860 108.800 0.333 0.000 2.870 104 G HA2 0.406 4.368 3.960 0.003 0.000 0.299 104 G HA3 0.406 4.368 3.960 0.003 0.000 0.299 104 G C -1.626 173.390 174.900 0.193 0.000 1.324 104 G CA -0.880 44.343 45.100 0.206 0.000 0.808 104 G HN 0.489 nan 8.290 nan 0.000 0.535 105 N N -1.289 117.512 118.700 0.168 0.000 2.265 105 N HA 0.572 5.314 4.740 0.003 0.000 0.300 105 N C -1.549 174.104 175.510 0.238 0.000 1.148 105 N CA -0.390 52.797 53.050 0.229 0.000 0.772 105 N CB 3.073 41.665 38.487 0.175 0.000 1.434 105 N HN 0.187 nan 8.380 nan 0.000 0.481 106 V N 2.756 122.871 119.914 0.334 0.000 2.417 106 V HA 0.274 4.396 4.120 0.003 0.000 0.291 106 V C -0.173 176.091 176.094 0.285 0.000 1.024 106 V CA -0.739 61.679 62.300 0.198 0.000 0.861 106 V CB 1.530 33.371 31.823 0.030 0.000 0.985 106 V HN 0.503 nan 8.190 nan 0.000 0.436 107 K N 5.361 125.886 120.400 0.208 0.000 2.154 107 K HA 0.422 4.744 4.320 0.003 0.000 0.264 107 K C -2.580 174.063 176.600 0.071 0.000 1.008 107 K CA -2.445 53.954 56.287 0.185 0.000 0.937 107 K CB 0.210 32.791 32.500 0.134 0.000 1.002 107 K HN 0.289 nan 8.250 nan 0.000 0.469 108 P HA -0.056 nan 4.420 nan 0.000 0.265 108 P C 0.855 178.138 177.300 -0.029 0.000 1.187 108 P CA 1.098 64.120 63.100 -0.131 0.000 0.766 108 P CB 0.340 31.893 31.700 -0.246 0.000 0.820 109 G N 1.483 110.274 108.800 -0.014 0.000 2.336 109 G HA2 -0.241 3.720 3.960 0.003 0.000 0.233 109 G HA3 -0.241 3.720 3.960 0.003 0.000 0.233 109 G C 0.005 174.932 174.900 0.044 0.000 1.053 109 G CA -0.204 44.907 45.100 0.019 0.000 0.625 109 G HN 0.582 nan 8.290 nan 0.000 0.511 110 E N 1.819 122.056 120.200 0.062 0.000 2.398 110 E HA 0.455 4.807 4.350 0.003 0.000 0.263 110 E C 0.694 177.352 176.600 0.098 0.000 1.046 110 E CA 0.624 57.079 56.400 0.091 0.000 0.908 110 E CB 0.673 30.440 29.700 0.112 0.000 0.963 110 E HN 0.525 nan 8.360 nan 0.000 0.431 111 T N -0.280 114.312 114.554 0.063 0.000 2.940 111 T HA 0.720 5.071 4.350 0.003 0.000 0.288 111 T C -0.464 174.227 174.700 -0.016 0.000 1.033 111 T CA -0.858 61.167 62.100 -0.125 0.000 1.033 111 T CB 0.671 69.388 68.868 -0.251 0.000 1.079 111 T HN 0.480 nan 8.240 nan 0.000 0.496 112 F N -2.127 117.593 119.950 -0.383 0.000 2.831 112 F HA 0.717 5.245 4.527 0.003 0.000 0.318 112 F C -0.880 174.642 175.800 -0.463 0.000 1.174 112 F CA -1.337 56.454 58.000 -0.347 0.000 0.918 112 F CB 0.792 39.656 39.000 -0.227 0.000 1.364 112 F HN 0.569 nan 8.300 nan 0.000 0.475 113 T N 1.685 116.014 114.554 -0.374 0.000 2.875 113 T HA 0.619 4.971 4.350 0.003 0.000 0.284 113 T C -0.707 173.720 174.700 -0.456 0.000 0.995 113 T CA -0.552 61.208 62.100 -0.566 0.000 1.060 113 T CB 1.683 70.070 68.868 -0.802 0.000 0.967 113 T HN 0.541 nan 8.240 nan 0.000 0.476 114 V N 3.851 123.412 119.914 -0.588 0.000 2.435 114 V HA 0.407 4.529 4.120 0.003 0.000 0.290 114 V C -0.371 175.462 176.094 -0.434 0.000 1.030 114 V CA -0.845 61.161 62.300 -0.489 0.000 0.881 114 V CB 1.560 32.830 31.823 -0.921 0.000 0.983 114 V HN 0.640 nan 8.190 nan 0.000 0.445 115 L N 5.523 126.747 121.223 0.000 0.000 2.272 115 L HA 0.715 5.057 4.340 0.003 0.000 0.284 115 L C 0.532 177.460 176.870 0.097 0.000 1.045 115 L CA -0.106 54.789 54.840 0.092 0.000 0.842 115 L CB 0.565 42.781 42.059 0.261 0.000 1.224 115 L HN 0.742 nan 8.230 nan 0.000 0.430 116 A N 4.432 127.295 122.820 0.071 0.000 2.409 116 A HA 0.774 5.095 4.320 0.003 0.000 0.262 116 A C 0.004 177.671 177.584 0.138 0.000 1.113 116 A CA 0.264 52.403 52.037 0.170 0.000 0.790 116 A CB 0.162 19.335 19.000 0.289 0.000 1.046 116 A HN 0.994 nan 8.150 nan 0.000 0.496 117 A N 2.069 124.896 122.820 0.011 0.000 2.454 117 A HA 0.784 5.106 4.320 0.003 0.000 0.302 117 A C -1.449 175.960 177.584 -0.291 0.000 1.079 117 A CA -0.448 51.593 52.037 0.006 0.000 0.731 117 A CB 1.037 20.067 19.000 0.050 0.000 1.299 117 A HN 0.805 nan 8.150 nan 0.000 0.413 118 Y N 1.203 121.575 120.300 0.120 0.000 2.373 118 Y HA 0.370 4.922 4.550 0.003 0.000 0.336 118 Y C 0.727 176.679 175.900 0.087 0.000 0.979 118 Y CA -0.726 57.439 58.100 0.109 0.000 1.080 118 Y CB 1.819 40.339 38.460 0.100 0.000 1.190 118 Y HN 0.831 nan 8.280 nan 0.000 0.446 119 N N 2.178 120.986 118.700 0.180 0.000 2.741 119 N HA -0.230 4.512 4.740 0.003 0.000 0.251 119 N C 1.007 176.576 175.510 0.099 0.000 1.112 119 N CA 1.423 54.552 53.050 0.131 0.000 0.750 119 N CB -1.026 37.544 38.487 0.139 0.000 1.119 119 N HN 1.251 nan 8.380 nan 0.000 0.561 120 G N -0.203 108.649 108.800 0.086 0.000 2.195 120 G HA2 -0.343 3.619 3.960 0.003 0.000 0.246 120 G HA3 -0.343 3.619 3.960 0.003 0.000 0.246 120 G C 0.064 175.012 174.900 0.081 0.000 0.984 120 G CA 0.515 45.658 45.100 0.072 0.000 0.633 120 G HN 0.518 nan 8.290 nan 0.000 0.525 121 R N 1.392 121.955 120.500 0.105 0.000 2.246 121 R HA 0.504 4.846 4.340 0.003 0.000 0.332 121 R C -2.548 173.833 176.300 0.135 0.000 0.974 121 R CA -2.011 54.154 56.100 0.108 0.000 0.837 121 R CB 1.366 31.733 30.300 0.111 0.000 1.145 121 R HN 0.068 nan 8.270 nan 0.000 0.467 122 P HA -0.044 nan 4.420 nan 0.000 0.266 122 P C -0.595 176.793 177.300 0.147 0.000 1.195 122 P CA 0.162 63.336 63.100 0.124 0.000 0.768 122 P CB 0.991 32.745 31.700 0.091 0.000 0.838 123 Q N 2.077 121.987 119.800 0.184 0.000 2.422 123 Q HA 0.379 4.721 4.340 0.003 0.000 0.255 123 Q C 0.382 176.470 176.000 0.147 0.000 0.864 123 Q CA 0.152 56.063 55.803 0.181 0.000 0.968 123 Q CB 0.556 29.444 28.738 0.250 0.000 1.130 123 Q HN 0.458 nan 8.270 nan 0.000 0.556 124 G N -0.240 108.654 108.800 0.156 0.000 2.547 124 G HA2 0.618 4.580 3.960 0.003 0.000 0.291 124 G HA3 0.618 4.580 3.960 0.003 0.000 0.291 124 G C -1.943 173.031 174.900 0.123 0.000 1.471 124 G CA -0.500 44.683 45.100 0.138 0.000 0.798 124 G HN 0.411 nan 8.290 nan 0.000 0.504 125 A N -0.416 122.463 122.820 0.098 0.000 2.380 125 A HA 1.028 5.350 4.320 0.003 0.000 0.315 125 A C -0.939 176.682 177.584 0.061 0.000 1.101 125 A CA -0.783 51.248 52.037 -0.011 0.000 0.771 125 A CB 1.142 20.152 19.000 0.016 0.000 1.287 125 A HN 1.946 nan 8.150 nan 0.000 0.436 126 F N -0.655 119.251 119.950 -0.072 0.000 2.631 126 F HA 0.547 5.075 4.527 0.003 0.000 0.308 126 F C -0.418 175.296 175.800 -0.144 0.000 1.097 126 F CA -0.882 57.058 58.000 -0.100 0.000 0.952 126 F CB 1.136 40.047 39.000 -0.148 0.000 1.307 126 F HN 0.736 nan 8.300 nan 0.000 0.450 127 H N 2.208 121.285 119.070 0.012 0.000 2.652 127 H HA 0.647 5.204 4.556 0.003 0.000 0.349 127 H C -0.995 174.252 175.328 -0.134 0.000 1.099 127 H CA 0.206 56.180 56.048 -0.123 0.000 1.417 127 H CB 1.699 31.412 29.762 -0.081 0.000 1.457 127 H HN 0.825 nan 8.280 nan 0.000 0.568 128 V N 1.935 121.475 119.914 -0.624 0.000 3.049 128 V HA 0.442 4.564 4.120 0.003 0.000 0.309 128 V C -0.449 175.288 176.094 -0.595 0.000 1.148 128 V CA -0.964 61.054 62.300 -0.470 0.000 0.990 128 V CB 1.882 33.381 31.823 -0.540 0.000 1.039 128 V HN 0.763 nan 8.190 nan 0.000 0.430 129 T N 4.269 118.654 114.554 -0.282 0.000 2.771 129 T HA 0.533 4.884 4.350 0.003 0.000 0.281 129 T C -0.163 174.469 174.700 -0.113 0.000 0.982 129 T CA -0.240 61.758 62.100 -0.169 0.000 0.978 129 T CB 1.179 70.018 68.868 -0.048 0.000 0.930 129 T HN 0.882 nan 8.240 nan 0.000 0.447 130 M N 4.639 124.227 119.600 -0.021 0.000 2.269 130 M HA 0.160 4.642 4.480 0.003 0.000 0.350 130 M C 0.122 176.397 176.300 -0.042 0.000 1.429 130 M CA -0.188 55.123 55.300 0.019 0.000 1.063 130 M CB -0.089 32.540 32.600 0.048 0.000 1.841 130 M HN 0.358 nan 8.290 nan 0.000 0.455 131 R N 2.877 123.353 120.500 -0.040 0.000 2.546 131 R HA 0.341 4.682 4.340 0.003 0.000 0.266 131 R C 1.137 177.352 176.300 -0.141 0.000 1.086 131 R CA -0.403 55.666 56.100 -0.052 0.000 1.160 131 R CB -0.203 30.096 30.300 -0.002 0.000 1.138 131 R HN 0.786 nan 8.270 nan 0.000 0.567 132 S N 0.678 116.327 115.700 -0.084 0.000 2.419 132 S HA -0.142 4.330 4.470 0.003 0.000 0.235 132 S C 1.631 176.221 174.600 -0.017 0.000 1.019 132 S CA 1.825 59.973 58.200 -0.087 0.000 0.982 132 S CB -0.136 63.163 63.200 0.164 0.000 0.789 132 S HN 0.717 nan 8.310 nan 0.000 0.490 133 S N -0.208 115.541 115.700 0.081 0.000 2.507 133 S HA -0.031 4.441 4.470 0.003 0.000 0.235 133 S C 0.470 175.327 174.600 0.428 0.000 0.988 133 S CA 0.354 58.690 58.200 0.227 0.000 0.944 133 S CB -0.769 62.539 63.200 0.180 0.000 0.762 133 S HN 0.579 nan 8.310 nan 0.000 0.526 134 Y N 1.685 122.145 120.300 0.267 0.000 3.790 134 Y HA -0.264 4.288 4.550 0.002 0.000 0.226 134 Y C 0.680 176.795 175.900 0.359 0.000 1.257 134 Y CA 0.599 58.897 58.100 0.330 0.000 1.765 134 Y CB -2.247 36.464 38.460 0.419 0.000 1.552 134 Y HN 0.693 nan 8.280 nan 0.000 0.650 135 T N -1.518 113.221 114.554 0.307 0.000 2.907 135 T HA 0.891 5.242 4.350 0.003 0.000 0.290 135 T C -0.219 174.580 174.700 0.165 0.000 1.066 135 T CA -0.328 61.908 62.100 0.227 0.000 1.012 135 T CB 2.719 71.651 68.868 0.107 0.000 1.184 135 T HN 0.519 nan 8.240 nan 0.000 0.522 136 I N -1.950 118.738 120.570 0.197 0.000 3.042 136 I HA 0.826 4.998 4.170 0.003 0.000 0.310 136 I C -1.126 175.102 176.117 0.184 0.000 1.117 136 I CA -1.532 59.839 61.300 0.118 0.000 1.003 136 I CB 2.088 40.096 38.000 0.013 0.000 1.228 136 I HN 0.401 nan 8.210 nan 0.000 0.443 137 K N 2.773 123.230 120.400 0.095 0.000 2.296 137 K HA 0.609 4.931 4.320 0.003 0.000 0.257 137 K C 0.001 176.630 176.600 0.048 0.000 1.088 137 K CA -0.064 56.280 56.287 0.095 0.000 0.980 137 K CB 1.126 33.619 32.500 -0.011 0.000 1.430 137 K HN 0.847 nan 8.250 nan 0.000 0.441 138 G N -0.441 108.492 108.800 0.223 0.000 2.857 138 G HA2 0.420 4.382 3.960 0.003 0.000 0.217 138 G HA3 0.420 4.382 3.960 0.003 0.000 0.217 138 G C -0.975 173.480 174.900 -0.742 0.000 1.357 138 G CA -0.587 44.231 45.100 -0.470 0.000 1.033 138 G HN 0.311 nan 8.290 nan 0.000 0.571 139 S N -0.534 114.314 115.700 -1.420 0.000 2.461 139 S HA 0.627 5.099 4.470 0.003 0.000 0.216 139 S C -1.797 172.316 174.600 -0.812 0.000 1.201 139 S CA -0.656 57.037 58.200 -0.844 0.000 1.171 139 S CB -0.365 62.365 63.200 -0.784 0.000 1.169 139 S HN 0.326 nan 8.310 nan 0.000 0.456 140 F N 3.829 123.660 119.950 -0.199 0.000 2.557 140 F HA 0.573 5.102 4.527 0.003 0.000 0.316 140 F C 0.046 175.924 175.800 0.129 0.000 1.141 140 F CA -0.765 57.196 58.000 -0.066 0.000 0.922 140 F CB 1.389 40.176 39.000 -0.356 0.000 1.194 140 F HN 0.285 nan 8.300 nan 0.000 0.443 141 L N 0.588 122.092 121.223 0.468 0.000 2.635 141 L HA 0.500 4.842 4.340 0.003 0.000 0.250 141 L C -0.004 177.124 176.870 0.428 0.000 1.117 141 L CA -1.050 54.016 54.840 0.376 0.000 0.834 141 L CB 0.840 43.047 42.059 0.247 0.000 1.544 141 L HN 0.576 nan 8.230 nan 0.000 0.511 142 C N 1.379 120.868 119.300 0.315 0.000 2.563 142 C HA 0.276 4.738 4.460 0.003 0.000 0.411 142 C C 1.362 176.596 174.990 0.407 0.000 1.386 142 C CA 1.177 60.366 59.018 0.285 0.000 1.703 142 C CB -0.928 26.926 27.740 0.190 0.000 2.596 142 C HN 1.041 nan 8.230 nan 0.000 0.605 143 G N 2.893 111.874 108.800 0.302 0.000 2.176 143 G HA2 -0.289 3.672 3.960 0.003 0.000 0.253 143 G HA3 -0.289 3.672 3.960 0.003 0.000 0.253 143 G C 0.928 175.868 174.900 0.067 0.000 0.979 143 G CA 0.750 46.010 45.100 0.268 0.000 0.641 143 G HN 1.200 nan 8.290 nan 0.000 0.530 144 S N -1.236 114.458 115.700 -0.011 0.000 2.527 144 S HA 0.250 4.721 4.470 0.003 0.000 0.222 144 S C 1.328 175.911 174.600 -0.029 0.000 0.985 144 S CA 0.648 58.686 58.200 -0.269 0.000 0.921 144 S CB -0.151 63.036 63.200 -0.022 0.000 0.772 144 S HN 0.798 nan 8.310 nan 0.000 0.529 145 C N 2.166 121.506 119.300 0.066 0.000 2.657 145 C HA 0.596 5.058 4.460 0.003 0.000 0.420 145 C C 1.953 176.938 174.990 -0.007 0.000 1.323 145 C CA 0.583 59.633 59.018 0.054 0.000 1.894 145 C CB -0.366 27.456 27.740 0.136 0.000 2.681 145 C HN 0.904 nan 8.230 nan 0.000 0.613 146 G N 2.582 111.355 108.800 -0.044 0.000 2.241 146 G HA2 -0.230 3.731 3.960 0.003 0.000 0.244 146 G HA3 -0.230 3.731 3.960 0.003 0.000 0.244 146 G C 0.318 175.246 174.900 0.046 0.000 0.998 146 G CA 0.226 45.305 45.100 -0.035 0.000 0.621 146 G HN 0.801 nan 8.290 nan 0.000 0.519 147 S N 0.040 115.788 115.700 0.080 0.000 2.554 147 S HA 0.376 4.848 4.470 0.003 0.000 0.290 147 S C 0.615 175.380 174.600 0.275 0.000 1.309 147 S CA 0.502 58.806 58.200 0.173 0.000 1.047 147 S CB 1.512 64.855 63.200 0.237 0.000 0.828 147 S HN 1.727 nan 8.310 nan 0.000 0.509 148 V N 0.272 120.393 119.914 0.346 0.000 2.628 148 V HA 0.983 5.105 4.120 0.003 0.000 0.306 148 V C 0.249 176.681 176.094 0.564 0.000 1.045 148 V CA -0.686 61.906 62.300 0.486 0.000 0.905 148 V CB 1.518 33.633 31.823 0.486 0.000 0.997 148 V HN 0.851 nan 8.190 nan 0.000 0.436 149 G N 3.667 112.851 108.800 0.640 0.000 2.420 149 G HA2 0.792 4.754 3.960 0.003 0.000 0.331 149 G HA3 0.792 4.754 3.960 0.003 0.000 0.331 149 G C -1.348 173.825 174.900 0.456 0.000 1.168 149 G CA -0.639 44.791 45.100 0.550 0.000 0.936 149 G HN 1.632 nan 8.290 nan 0.000 0.479 150 Y N -1.217 119.232 120.300 0.249 0.000 2.638 150 Y HA 0.728 5.280 4.550 0.003 0.000 0.335 150 Y C -1.266 174.661 175.900 0.046 0.000 1.155 150 Y CA -1.660 56.459 58.100 0.031 0.000 1.046 150 Y CB 1.354 39.714 38.460 -0.166 0.000 1.303 150 Y HN 0.482 nan 8.280 nan 0.000 0.460 151 V N 2.899 122.872 119.914 0.097 0.000 2.588 151 V HA 0.438 4.559 4.120 0.003 0.000 0.304 151 V C -0.414 175.738 176.094 0.098 0.000 1.042 151 V CA -0.679 61.661 62.300 0.066 0.000 0.877 151 V CB 1.227 33.079 31.823 0.049 0.000 0.996 151 V HN 0.729 nan 8.190 nan 0.000 0.425 152 L N 3.026 124.320 121.223 0.118 0.000 2.479 152 L HA 0.676 5.018 4.340 0.003 0.000 0.249 152 L C 0.872 177.765 176.870 0.038 0.000 1.178 152 L CA 0.754 55.638 54.840 0.073 0.000 0.811 152 L CB 1.189 43.307 42.059 0.099 0.000 1.187 152 L HN 0.843 nan 8.230 nan 0.000 0.480 153 T N 0.527 115.095 114.554 0.023 0.000 4.617 153 T HA 0.391 4.743 4.350 0.003 0.000 0.204 153 T C 0.409 175.114 174.700 0.009 0.000 0.898 153 T CA 0.082 62.190 62.100 0.014 0.000 1.387 153 T CB -0.075 68.794 68.868 0.001 0.000 0.765 153 T HN 1.037 nan 8.240 nan 0.000 0.563 154 G N 3.363 112.174 108.800 0.018 0.000 2.793 154 G HA2 -0.431 3.530 3.960 0.003 0.000 0.334 154 G HA3 -0.431 3.530 3.960 0.003 0.000 0.334 154 G C 0.933 175.837 174.900 0.006 0.000 1.186 154 G CA 1.274 46.382 45.100 0.015 0.000 0.960 154 G HN 0.655 nan 8.290 nan 0.000 0.562 155 D N 0.770 121.169 120.400 -0.002 0.000 2.305 155 D HA 0.238 4.879 4.640 0.003 0.000 0.206 155 D C 1.317 177.605 176.300 -0.020 0.000 0.974 155 D CA 1.327 55.322 54.000 -0.009 0.000 0.871 155 D CB -0.103 40.691 40.800 -0.010 0.000 0.947 155 D HN 0.620 nan 8.370 nan 0.000 0.516 156 S N -0.021 115.664 115.700 -0.025 0.000 2.489 156 S HA 0.492 4.964 4.470 0.003 0.000 0.291 156 S C -0.674 173.888 174.600 -0.063 0.000 1.151 156 S CA -0.708 57.469 58.200 -0.039 0.000 1.082 156 S CB 1.331 64.506 63.200 -0.041 0.000 1.019 156 S HN -0.009 nan 8.310 nan 0.000 0.492 157 V N 5.542 125.392 119.914 -0.106 0.000 2.394 157 V HA 0.452 4.574 4.120 0.003 0.000 0.282 157 V C 0.090 176.024 176.094 -0.266 0.000 1.031 157 V CA -0.750 61.390 62.300 -0.267 0.000 0.881 157 V CB 1.304 32.774 31.823 -0.587 0.000 0.982 157 V HN 0.857 nan 8.190 nan 0.000 0.451 158 K N 4.697 124.976 120.400 -0.201 0.000 2.263 158 K HA 0.498 4.820 4.320 0.003 0.000 0.272 158 K C -1.253 175.292 176.600 -0.091 0.000 1.033 158 K CA -0.405 55.837 56.287 -0.076 0.000 0.884 158 K CB 0.533 33.041 32.500 0.012 0.000 1.107 158 K HN 0.424 nan 8.250 nan 0.000 0.460 159 F N 3.970 124.012 119.950 0.153 0.000 2.404 159 F HA 0.147 4.676 4.527 0.003 0.000 0.345 159 F C 1.113 177.076 175.800 0.271 0.000 1.110 159 F CA -0.355 57.733 58.000 0.147 0.000 1.130 159 F CB 1.627 40.520 39.000 -0.178 0.000 1.129 159 F HN 0.395 nan 8.300 nan 0.000 0.500 160 V N 0.736 120.913 119.914 0.439 0.000 3.382 160 V HA 0.398 4.519 4.120 0.003 0.000 0.296 160 V C -0.894 175.376 176.094 0.293 0.000 1.529 160 V CA -0.432 62.024 62.300 0.259 0.000 1.048 160 V CB -0.470 31.306 31.823 -0.079 0.000 0.878 160 V HN 0.684 nan 8.190 nan 0.000 0.442 161 Y N 0.231 120.653 120.300 0.202 0.000 2.521 161 Y HA 0.701 5.253 4.550 0.003 0.000 0.328 161 Y C -1.375 174.542 175.900 0.029 0.000 1.151 161 Y CA -0.955 57.181 58.100 0.060 0.000 1.054 161 Y CB 2.113 40.558 38.460 -0.026 0.000 1.338 161 Y HN 0.154 nan 8.280 nan 0.000 0.453 162 M N 6.310 125.548 119.600 -0.603 0.000 2.151 162 M HA 0.294 4.775 4.480 0.003 0.000 0.290 162 M C -1.879 173.984 176.300 -0.728 0.000 0.965 162 M CA -0.697 54.292 55.300 -0.518 0.000 0.930 162 M CB 0.857 33.010 32.600 -0.744 0.000 1.560 162 M HN 0.979 nan 8.290 nan 0.000 0.438 163 H N 3.531 122.348 119.070 -0.422 0.000 2.764 163 H HA 0.228 4.786 4.556 0.003 0.000 0.341 163 H C 0.013 175.153 175.328 -0.313 0.000 1.072 163 H CA 1.187 56.986 56.048 -0.414 0.000 1.444 163 H CB 0.971 30.467 29.762 -0.444 0.000 1.458 163 H HN 0.753 nan 8.280 nan 0.000 0.572 164 Q N 3.061 122.297 119.800 -0.939 0.000 2.427 164 Q HA 0.154 4.496 4.340 0.003 0.000 0.249 164 Q C -0.875 174.888 176.000 -0.395 0.000 0.783 164 Q CA -0.134 55.407 55.803 -0.437 0.000 0.978 164 Q CB 1.241 29.849 28.738 -0.217 0.000 1.273 164 Q HN 0.435 nan 8.270 nan 0.000 0.524 165 L N 1.162 122.083 121.223 -0.504 0.000 2.464 165 L HA 0.382 4.724 4.340 0.003 0.000 0.266 165 L C -1.473 175.434 176.870 0.061 0.000 0.965 165 L CA -0.248 54.527 54.840 -0.108 0.000 0.833 165 L CB 2.313 44.421 42.059 0.083 0.000 1.296 165 L HN -0.044 nan 8.230 nan 0.000 0.405 166 E N 3.839 124.117 120.200 0.130 0.000 2.113 166 E HA 0.218 4.569 4.350 0.003 0.000 0.273 166 E C -0.045 176.562 176.600 0.010 0.000 0.924 166 E CA -0.663 55.838 56.400 0.167 0.000 0.764 166 E CB 1.103 30.950 29.700 0.245 0.000 1.104 166 E HN 0.646 nan 8.360 nan 0.000 0.406 167 L N 2.785 123.968 121.223 -0.068 0.000 2.109 167 L HA 0.022 4.363 4.340 0.003 0.000 0.207 167 L C 0.847 177.679 176.870 -0.063 0.000 1.086 167 L CA 1.191 55.974 54.840 -0.096 0.000 0.760 167 L CB -1.146 40.815 42.059 -0.162 0.000 0.910 167 L HN 0.657 nan 8.230 nan 0.000 0.437 168 S N -3.780 111.873 115.700 -0.077 0.000 2.611 168 S HA 0.176 4.647 4.470 0.003 0.000 0.270 168 S C -0.444 174.107 174.600 -0.082 0.000 1.131 168 S CA -0.814 57.351 58.200 -0.058 0.000 0.826 168 S CB 0.398 63.566 63.200 -0.052 0.000 1.095 168 S HN 0.050 nan 8.310 nan 0.000 0.461 169 T N 1.684 116.209 114.554 -0.047 0.000 2.656 169 T HA 0.396 4.747 4.350 0.003 0.000 0.263 169 T C 1.567 176.220 174.700 -0.079 0.000 1.017 169 T CA 0.956 63.033 62.100 -0.037 0.000 1.216 169 T CB -1.017 67.840 68.868 -0.018 0.000 0.989 169 T HN 2.312 nan 8.240 nan 0.000 0.507 170 G N 1.605 110.346 108.800 -0.098 0.000 2.153 170 G HA2 -0.272 3.690 3.960 0.003 0.000 0.252 170 G HA3 -0.272 3.690 3.960 0.003 0.000 0.252 170 G C 0.337 175.030 174.900 -0.346 0.000 0.994 170 G CA -0.070 44.960 45.100 -0.117 0.000 0.698 170 G HN 1.090 nan 8.290 nan 0.000 0.521 171 C N 2.491 121.469 119.300 -0.538 0.000 2.301 171 C HA 0.789 5.250 4.460 0.003 0.000 0.323 171 C C -0.029 174.698 174.990 -0.438 0.000 1.265 171 C CA -1.015 57.771 59.018 -0.387 0.000 1.503 171 C CB -0.022 27.611 27.740 -0.178 0.000 2.195 171 C HN 0.433 nan 8.230 nan 0.000 0.477 172 H N 3.206 122.392 119.070 0.193 0.000 2.572 172 H HA 0.644 5.202 4.556 0.003 0.000 0.359 172 H C -0.061 175.471 175.328 0.340 0.000 1.134 172 H CA -0.184 56.073 56.048 0.348 0.000 1.187 172 H CB 2.310 32.421 29.762 0.580 0.000 1.597 172 H HN 0.670 nan 8.280 nan 0.000 0.524 173 T N 0.583 115.403 114.554 0.443 0.000 2.778 173 T HA 0.701 5.053 4.350 0.003 0.000 0.293 173 T C -0.379 174.469 174.700 0.247 0.000 1.144 173 T CA 0.022 62.386 62.100 0.440 0.000 1.010 173 T CB 2.203 71.216 68.868 0.241 0.000 1.325 173 T HN 0.905 nan 8.240 nan 0.000 0.515 174 G N 0.394 109.234 108.800 0.067 0.000 2.427 174 G HA2 0.544 4.505 3.960 0.003 0.000 0.306 174 G HA3 0.544 4.505 3.960 0.003 0.000 0.306 174 G C -0.749 173.732 174.900 -0.698 0.000 1.280 174 G CA 0.105 44.827 45.100 -0.631 0.000 0.837 174 G HN 1.032 nan 8.290 nan 0.000 0.482 175 T N -1.313 112.660 114.554 -0.969 0.000 2.952 175 T HA 0.655 5.007 4.350 0.003 0.000 0.286 175 T C -0.146 174.159 174.700 -0.659 0.000 1.024 175 T CA -0.039 61.557 62.100 -0.840 0.000 1.029 175 T CB 1.921 70.252 68.868 -0.895 0.000 1.094 175 T HN 0.845 nan 8.240 nan 0.000 0.515 176 D N -0.349 119.669 120.400 -0.636 0.000 2.478 176 D HA 0.205 4.847 4.640 0.003 0.000 0.274 176 D C -0.035 175.835 176.300 -0.716 0.000 1.234 176 D CA -1.237 52.441 54.000 -0.537 0.000 1.069 176 D CB 0.077 40.627 40.800 -0.416 0.000 1.113 176 D HN 0.436 nan 8.370 nan 0.000 0.571 177 F N -1.353 118.335 119.950 -0.436 0.000 2.732 177 F HA 0.133 4.662 4.527 0.003 0.000 0.303 177 F C 2.040 177.533 175.800 -0.511 0.000 1.110 177 F CA 0.309 57.890 58.000 -0.698 0.000 1.355 177 F CB -0.070 38.050 39.000 -1.467 0.000 1.081 177 F HN 0.435 nan 8.300 nan 0.000 0.565 178 T N -3.858 110.563 114.554 -0.222 0.000 3.107 178 T HA 0.346 4.698 4.350 0.003 0.000 0.249 178 T C 1.685 176.280 174.700 -0.174 0.000 1.096 178 T CA 0.531 62.552 62.100 -0.132 0.000 1.012 178 T CB 0.139 68.951 68.868 -0.093 0.000 0.977 178 T HN 0.353 nan 8.240 nan 0.000 0.527 179 G N 1.600 110.226 108.800 -0.290 0.000 2.132 179 G HA2 -0.225 3.737 3.960 0.003 0.000 0.228 179 G HA3 -0.225 3.737 3.960 0.003 0.000 0.228 179 G C -0.208 174.521 174.900 -0.285 0.000 1.000 179 G CA -0.089 44.829 45.100 -0.302 0.000 0.693 179 G HN 0.747 nan 8.290 nan 0.000 0.515 180 N N 0.059 118.571 118.700 -0.314 0.000 2.446 180 N HA 0.504 5.245 4.740 0.003 0.000 0.265 180 N C 0.068 175.404 175.510 -0.290 0.000 0.975 180 N CA -0.566 52.342 53.050 -0.236 0.000 0.928 180 N CB 0.489 38.849 38.487 -0.211 0.000 1.160 180 N HN -0.006 nan 8.380 nan 0.000 0.495 181 F N 2.726 122.546 119.950 -0.216 0.000 2.628 181 F HA -0.006 4.523 4.527 0.003 0.000 0.362 181 F C 0.660 176.359 175.800 -0.168 0.000 1.148 181 F CA 0.459 58.377 58.000 -0.138 0.000 1.352 181 F CB 0.334 39.319 39.000 -0.026 0.000 1.081 181 F HN 0.417 nan 8.300 nan 0.000 0.605 182 Y N 1.889 122.302 120.300 0.188 0.000 2.346 182 Y HA 0.406 4.958 4.550 0.003 0.000 0.330 182 Y C 1.003 176.946 175.900 0.072 0.000 1.178 182 Y CA 0.485 58.637 58.100 0.086 0.000 1.331 182 Y CB 0.464 39.114 38.460 0.317 0.000 1.253 182 Y HN 0.868 nan 8.280 nan 0.000 0.529 183 G N 3.305 111.916 108.800 -0.316 0.000 2.598 183 G HA2 -0.255 3.707 3.960 0.003 0.000 0.269 183 G HA3 -0.255 3.707 3.960 0.003 0.000 0.269 183 G C -2.050 172.614 174.900 -0.393 0.000 1.289 183 G CA -0.190 44.677 45.100 -0.387 0.000 0.926 183 G HN 0.599 nan 8.290 nan 0.000 0.567 184 P HA 0.269 nan 4.420 nan 0.000 0.266 184 P C -0.064 176.940 177.300 -0.493 0.000 1.381 184 P CA 0.002 62.811 63.100 -0.485 0.000 0.940 184 P CB 0.011 31.470 31.700 -0.401 0.000 1.435 185 Y N 2.001 122.243 120.300 -0.098 0.000 2.260 185 Y HA 0.400 4.952 4.550 0.003 0.000 0.339 185 Y C 1.742 177.212 175.900 -0.718 0.000 1.317 185 Y CA -0.234 57.681 58.100 -0.308 0.000 1.514 185 Y CB 0.362 38.680 38.460 -0.237 0.000 1.382 185 Y HN -0.034 nan 8.280 nan 0.000 0.581 186 R N -0.856 119.183 120.500 -0.770 0.000 2.733 186 R HA 0.340 4.682 4.340 0.003 0.000 0.272 186 R C -1.943 173.948 176.300 -0.680 0.000 1.029 186 R CA -1.008 54.543 56.100 -0.916 0.000 0.888 186 R CB 0.959 31.068 30.300 -0.318 0.000 1.251 186 R HN 0.551 nan 8.270 nan 0.000 0.464 187 D N 0.804 121.047 120.400 -0.261 0.000 2.713 187 D HA 0.404 5.046 4.640 0.003 0.000 0.229 187 D C -0.691 175.674 176.300 0.108 0.000 1.136 187 D CA -0.357 53.673 54.000 0.049 0.000 1.010 187 D CB 0.701 41.671 40.800 0.284 0.000 1.084 187 D HN 0.714 nan 8.370 nan 0.000 0.495 188 A N 1.213 124.032 122.820 -0.001 0.000 2.486 188 A HA 0.422 4.743 4.320 0.003 0.000 0.300 188 A C -0.308 177.261 177.584 -0.026 0.000 1.048 188 A CA -0.910 51.132 52.037 0.009 0.000 0.696 188 A CB 1.400 20.403 19.000 0.005 0.000 1.278 188 A HN 0.206 nan 8.150 nan 0.000 0.405 189 Q N 1.405 121.189 119.800 -0.027 0.000 3.181 189 Q HA 0.373 4.715 4.340 0.003 0.000 0.293 189 Q C -0.004 175.982 176.000 -0.023 0.000 1.406 189 Q CA -0.209 55.577 55.803 -0.029 0.000 1.026 189 Q CB -0.033 28.686 28.738 -0.031 0.000 1.630 189 Q HN 0.741 nan 8.270 nan 0.000 0.553 190 V N -3.086 116.815 119.914 -0.021 0.000 3.156 190 V HA 0.529 4.651 4.120 0.003 0.000 0.311 190 V C 0.154 176.242 176.094 -0.010 0.000 1.208 190 V CA -1.161 61.129 62.300 -0.015 0.000 1.063 190 V CB 1.507 33.321 31.823 -0.016 0.000 1.098 190 V HN 0.015 nan 8.190 nan 0.000 0.452 191 V N 2.073 121.985 119.914 -0.004 0.000 2.458 191 V HA 0.200 4.321 4.120 0.003 0.000 0.287 191 V C 0.160 176.262 176.094 0.014 0.000 1.009 191 V CA 0.685 62.987 62.300 0.003 0.000 1.091 191 V CB -0.099 31.726 31.823 0.004 0.000 0.960 191 V HN 0.944 nan 8.190 nan 0.000 0.476 192 Q N 5.299 125.116 119.800 0.029 0.000 2.397 192 Q HA 0.446 4.788 4.340 0.003 0.000 0.260 192 Q C -0.905 175.152 176.000 0.094 0.000 1.002 192 Q CA -0.500 55.348 55.803 0.076 0.000 0.716 192 Q CB 1.861 30.661 28.738 0.103 0.000 1.258 192 Q HN 0.717 nan 8.270 nan 0.000 0.477 193 L N 0.678 121.957 121.223 0.094 0.000 2.319 193 L HA 0.595 4.936 4.340 0.003 0.000 0.280 193 L C -2.313 174.655 176.870 0.163 0.000 1.099 193 L CA -2.178 52.714 54.840 0.088 0.000 0.828 193 L CB -0.594 41.496 42.059 0.052 0.000 1.150 193 L HN 0.240 nan 8.230 nan 0.000 0.442 194 P HA 0.193 nan 4.420 nan 0.000 0.271 194 P C 0.038 177.458 177.300 0.199 0.000 1.220 194 P CA -0.484 62.773 63.100 0.263 0.000 0.768 194 P CB 0.986 32.770 31.700 0.139 0.000 0.848 195 V N 3.005 123.064 119.914 0.242 0.000 2.992 195 V HA -0.184 3.938 4.120 0.003 0.000 0.294 195 V C 1.185 177.355 176.094 0.127 0.000 1.254 195 V CA 0.559 62.960 62.300 0.169 0.000 1.359 195 V CB -0.366 31.584 31.823 0.212 0.000 0.914 195 V HN 0.561 nan 8.190 nan 0.000 0.519 196 K N 2.491 122.936 120.400 0.076 0.000 2.350 196 K HA 0.106 4.428 4.320 0.003 0.000 0.279 196 K C -0.317 176.245 176.600 -0.063 0.000 1.027 196 K CA -0.339 55.927 56.287 -0.035 0.000 0.969 196 K CB 0.411 32.845 32.500 -0.110 0.000 0.954 196 K HN 0.786 nan 8.250 nan 0.000 0.474 197 D N 2.738 123.040 120.400 -0.163 0.000 2.168 197 D HA 0.196 4.838 4.640 0.003 0.000 0.246 197 D C -1.301 174.815 176.300 -0.307 0.000 1.050 197 D CA -0.184 53.752 54.000 -0.106 0.000 0.857 197 D CB 0.522 41.288 40.800 -0.057 0.000 1.169 197 D HN 0.298 nan 8.370 nan 0.000 0.453 198 Y N 1.171 121.419 120.300 -0.088 0.000 2.457 198 Y HA 0.356 4.908 4.550 0.003 0.000 0.333 198 Y C 0.484 176.272 175.900 -0.188 0.000 1.119 198 Y CA -1.165 56.851 58.100 -0.141 0.000 1.143 198 Y CB 1.453 39.857 38.460 -0.094 0.000 1.230 198 Y HN 0.041 nan 8.280 nan 0.000 0.469 199 V N 3.449 123.236 119.914 -0.213 0.000 2.599 199 V HA -0.041 4.081 4.120 0.003 0.000 0.300 199 V C -0.115 175.932 176.094 -0.078 0.000 1.034 199 V CA -0.521 61.601 62.300 -0.296 0.000 1.115 199 V CB 0.220 31.542 31.823 -0.835 0.000 0.934 199 V HN 0.602 nan 8.190 nan 0.000 0.485 200 Q N 3.733 123.522 119.800 -0.018 0.000 2.344 200 Q HA 0.194 4.536 4.340 0.003 0.000 0.253 200 Q C 1.131 177.184 176.000 0.088 0.000 1.050 200 Q CA 0.047 55.876 55.803 0.044 0.000 0.912 200 Q CB 0.985 29.738 28.738 0.025 0.000 1.258 200 Q HN 0.816 nan 8.270 nan 0.000 0.443 201 T N 1.265 115.909 114.554 0.150 0.000 2.732 201 T HA -0.101 4.251 4.350 0.003 0.000 0.261 201 T C 1.880 176.625 174.700 0.075 0.000 1.040 201 T CA 1.669 63.882 62.100 0.188 0.000 1.145 201 T CB -0.013 69.008 68.868 0.255 0.000 0.866 201 T HN 0.580 nan 8.240 nan 0.000 0.427 202 V N 1.685 121.635 119.914 0.061 0.000 2.469 202 V HA -0.196 3.925 4.120 0.003 0.000 0.251 202 V C 2.003 178.152 176.094 0.092 0.000 1.064 202 V CA 1.771 64.103 62.300 0.055 0.000 1.066 202 V CB -0.932 30.925 31.823 0.056 0.000 0.667 202 V HN 0.282 nan 8.190 nan 0.000 0.461 203 N N 1.031 119.788 118.700 0.096 0.000 2.142 203 N HA -0.062 4.679 4.740 0.003 0.000 0.186 203 N C 1.780 177.391 175.510 0.168 0.000 1.023 203 N CA 1.684 54.804 53.050 0.117 0.000 0.852 203 N CB -0.804 37.732 38.487 0.081 0.000 0.998 203 N HN 0.489 nan 8.380 nan 0.000 0.424 204 V N 1.659 121.668 119.914 0.158 0.000 2.407 204 V HA -0.170 3.952 4.120 0.003 0.000 0.248 204 V C 2.198 178.448 176.094 0.261 0.000 1.055 204 V CA 1.161 63.624 62.300 0.273 0.000 1.049 204 V CB -0.463 31.482 31.823 0.203 0.000 0.662 204 V HN 0.254 nan 8.190 nan 0.000 0.455 205 I N 0.528 121.159 120.570 0.103 0.000 2.179 205 I HA -0.258 3.914 4.170 0.003 0.000 0.242 205 I C 2.738 178.900 176.117 0.075 0.000 1.088 205 I CA 1.564 62.854 61.300 -0.018 0.000 1.357 205 I CB -0.693 37.281 38.000 -0.045 0.000 1.051 205 I HN 0.306 nan 8.210 nan 0.000 0.409 206 A N 0.208 123.159 122.820 0.218 0.000 1.948 206 A HA -0.292 4.030 4.320 0.003 0.000 0.220 206 A C 2.109 179.867 177.584 0.290 0.000 1.177 206 A CA 1.963 54.178 52.037 0.296 0.000 0.636 206 A CB -1.233 17.911 19.000 0.241 0.000 0.815 206 A HN 0.720 nan 8.150 nan 0.000 0.449 207 W N 0.030 121.375 121.300 0.075 0.000 2.418 207 W HA -0.041 4.621 4.660 0.002 0.000 0.292 207 W C 1.421 177.954 176.519 0.024 0.000 1.213 207 W CA 1.153 58.533 57.345 0.059 0.000 1.283 207 W CB -0.206 29.290 29.460 0.060 0.000 1.119 207 W HN 0.211 nan 8.180 nan 0.000 0.542 208 L N 0.014 121.135 121.223 -0.169 0.000 2.046 208 L HA -0.212 4.130 4.340 0.003 0.000 0.208 208 L C 2.202 178.969 176.870 -0.173 0.000 1.077 208 L CA 1.688 56.271 54.840 -0.429 0.000 0.747 208 L CB -1.955 39.822 42.059 -0.470 0.000 0.896 208 L HN 0.043 nan 8.230 nan 0.000 0.432 209 Y N -0.444 119.839 120.300 -0.028 0.000 2.242 209 Y HA -0.131 4.421 4.550 0.003 0.000 0.291 209 Y C 2.455 178.344 175.900 -0.018 0.000 1.137 209 Y CA 0.883 58.983 58.100 0.001 0.000 1.181 209 Y CB -0.892 37.586 38.460 0.030 0.000 0.989 209 Y HN 0.153 nan 8.280 nan 0.000 0.527 210 A N -0.082 122.813 122.820 0.124 0.000 1.873 210 A HA -0.103 4.218 4.320 0.003 0.000 0.215 210 A C 2.497 180.070 177.584 -0.018 0.000 1.186 210 A CA 1.787 53.856 52.037 0.054 0.000 0.616 210 A CB -1.238 17.805 19.000 0.071 0.000 0.823 210 A HN 0.372 nan 8.150 nan 0.000 0.442 211 A N -0.013 122.731 122.820 -0.128 0.000 1.883 211 A HA -0.137 4.184 4.320 0.003 0.000 0.217 211 A C 2.119 179.676 177.584 -0.045 0.000 1.186 211 A CA 1.713 53.672 52.037 -0.130 0.000 0.624 211 A CB -0.661 18.196 19.000 -0.240 0.000 0.822 211 A HN 0.504 nan 8.150 nan 0.000 0.444 212 I N -0.843 119.722 120.570 -0.008 0.000 2.252 212 I HA -0.198 3.974 4.170 0.003 0.000 0.245 212 I C 2.216 178.326 176.117 -0.011 0.000 1.102 212 I CA 0.600 61.880 61.300 -0.033 0.000 1.385 212 I CB -0.260 37.751 38.000 0.018 0.000 1.064 212 I HN 0.199 nan 8.210 nan 0.000 0.414 213 L N 0.638 121.874 121.223 0.022 0.000 2.079 213 L HA -0.215 4.126 4.340 0.003 0.000 0.210 213 L C 1.733 178.599 176.870 -0.007 0.000 1.081 213 L CA 1.863 56.708 54.840 0.008 0.000 0.752 213 L CB -1.423 40.644 42.059 0.013 0.000 0.896 213 L HN 0.272 nan 8.230 nan 0.000 0.433 214 N N -0.015 118.681 118.700 -0.007 0.000 2.515 214 N HA -0.092 4.649 4.740 0.003 0.000 0.191 214 N C 0.065 175.569 175.510 -0.010 0.000 1.182 214 N CA 0.263 53.310 53.050 -0.005 0.000 0.879 214 N CB -0.184 38.305 38.487 0.003 0.000 0.984 214 N HN 0.319 nan 8.380 nan 0.000 0.453 215 N N -0.399 118.285 118.700 -0.027 0.000 2.814 215 N HA -0.197 4.544 4.740 0.003 0.000 0.247 215 N C -1.769 173.719 175.510 -0.038 0.000 1.089 215 N CA 0.323 53.351 53.050 -0.036 0.000 0.682 215 N CB -1.601 36.874 38.487 -0.020 0.000 0.970 215 N HN 0.280 nan 8.380 nan 0.000 0.554 216 C N 0.982 120.239 119.300 -0.072 0.000 2.789 216 C HA 0.860 5.322 4.460 0.003 0.000 0.324 216 C C 0.654 175.451 174.990 -0.320 0.000 1.042 216 C CA 0.323 59.300 59.018 -0.067 0.000 1.396 216 C CB 0.172 27.924 27.740 0.019 0.000 1.870 216 C HN 0.642 nan 8.230 nan 0.000 0.470 217 A N 5.513 128.041 122.820 -0.486 0.000 2.622 217 A HA 0.255 4.577 4.320 0.003 0.000 0.283 217 A C 1.170 178.206 177.584 -0.913 0.000 0.998 217 A CA 0.114 51.594 52.037 -0.929 0.000 0.985 217 A CB -0.443 18.263 19.000 -0.489 0.000 1.236 217 A HN 1.172 nan 8.150 nan 0.000 0.559 218 W N 0.475 121.434 121.300 -0.569 0.000 2.341 218 W HA -0.225 4.436 4.660 0.003 0.000 0.283 218 W C 1.021 177.361 176.519 -0.298 0.000 1.215 218 W CA 1.468 58.616 57.345 -0.328 0.000 1.211 218 W CB -1.186 28.181 29.460 -0.155 0.000 1.131 218 W HN 0.588 nan 8.180 nan 0.000 0.552 219 F N 1.037 120.565 119.950 -0.704 0.000 2.780 219 F HA 0.367 4.895 4.527 0.003 0.000 0.299 219 F C 0.701 176.311 175.800 -0.317 0.000 1.146 219 F CA -0.622 56.992 58.000 -0.643 0.000 1.428 219 F CB -1.439 36.849 39.000 -1.186 0.000 1.115 219 F HN -0.358 nan 8.300 nan 0.000 0.583 220 V N 3.139 122.730 119.914 -0.539 0.000 2.439 220 V HA 0.148 4.270 4.120 0.003 0.000 0.271 220 V C -0.017 175.999 176.094 -0.131 0.000 1.040 220 V CA -0.247 61.898 62.300 -0.258 0.000 1.002 220 V CB 0.296 31.931 31.823 -0.313 0.000 1.000 220 V HN 0.380 nan 8.190 nan 0.000 0.477 221 Q N 2.934 122.699 119.800 -0.059 0.000 2.572 221 Q HA 0.369 4.711 4.340 0.003 0.000 0.284 221 Q C 0.877 176.859 176.000 -0.030 0.000 1.091 221 Q CA -0.816 54.969 55.803 -0.031 0.000 0.840 221 Q CB 1.285 30.023 28.738 0.000 0.000 1.433 221 Q HN 0.781 nan 8.270 nan 0.000 0.471 222 N N 0.414 119.101 118.700 -0.020 0.000 2.512 222 N HA -0.100 4.641 4.740 0.003 0.000 0.183 222 N C -0.242 175.258 175.510 -0.017 0.000 1.073 222 N CA 0.582 53.621 53.050 -0.018 0.000 0.911 222 N CB -0.067 38.412 38.487 -0.013 0.000 0.964 222 N HN 0.504 nan 8.380 nan 0.000 0.447 223 D N 0.607 120.997 120.400 -0.017 0.000 2.387 223 D HA 0.414 5.056 4.640 0.003 0.000 0.251 223 D C -0.172 176.111 176.300 -0.028 0.000 1.141 223 D CA -0.813 53.175 54.000 -0.020 0.000 0.987 223 D CB 1.545 42.333 40.800 -0.020 0.000 1.116 223 D HN -0.169 nan 8.370 nan 0.000 0.491 224 V N -1.064 118.831 119.914 -0.031 0.000 3.012 224 V HA 0.381 4.503 4.120 0.003 0.000 0.307 224 V C -1.072 174.999 176.094 -0.038 0.000 1.166 224 V CA -0.932 61.348 62.300 -0.034 0.000 0.974 224 V CB 2.162 33.971 31.823 -0.023 0.000 1.040 224 V HN 1.018 nan 8.190 nan 0.000 0.428 225 C N 4.043 123.318 119.300 -0.042 0.000 2.481 225 C HA 0.775 5.237 4.460 0.003 0.000 0.324 225 C C 0.549 175.536 174.990 -0.004 0.000 1.170 225 C CA -0.130 58.872 59.018 -0.026 0.000 1.361 225 C CB 0.787 28.505 27.740 -0.037 0.000 1.977 225 C HN 1.178 nan 8.230 nan 0.000 0.459 226 S N 3.561 119.270 115.700 0.016 0.000 2.608 226 S HA 0.266 4.738 4.470 0.003 0.000 0.261 226 S C 1.316 175.956 174.600 0.065 0.000 1.314 226 S CA 0.611 58.826 58.200 0.025 0.000 0.992 226 S CB 1.106 64.321 63.200 0.025 0.000 0.935 226 S HN 1.186 nan 8.310 nan 0.000 0.564 227 T N -0.510 114.075 114.554 0.052 0.000 2.737 227 T HA -0.114 4.237 4.350 0.003 0.000 0.265 227 T C 1.305 176.086 174.700 0.135 0.000 1.038 227 T CA 1.504 63.654 62.100 0.084 0.000 1.144 227 T CB -0.915 67.978 68.868 0.041 0.000 0.866 227 T HN 0.688 nan 8.240 nan 0.000 0.434 228 E N 1.901 122.154 120.200 0.088 0.000 2.038 228 E HA -0.102 4.250 4.350 0.003 0.000 0.195 228 E C 2.138 178.793 176.600 0.091 0.000 1.000 228 E CA 1.605 58.051 56.400 0.078 0.000 0.803 228 E CB -0.727 29.003 29.700 0.051 0.000 0.750 228 E HN 0.499 nan 8.360 nan 0.000 0.448 229 D N -0.472 119.979 120.400 0.086 0.000 2.123 229 D HA -0.147 4.495 4.640 0.003 0.000 0.196 229 D C 1.637 178.005 176.300 0.114 0.000 0.992 229 D CA 0.701 54.748 54.000 0.079 0.000 0.833 229 D CB -0.332 40.495 40.800 0.045 0.000 0.954 229 D HN 0.125 nan 8.370 nan 0.000 0.455 230 F N 1.290 121.243 119.950 0.006 0.000 2.146 230 F HA -0.094 4.435 4.527 0.002 0.000 0.298 230 F C 1.867 177.738 175.800 0.120 0.000 1.096 230 F CA 1.308 59.322 58.000 0.024 0.000 1.275 230 F CB -0.222 38.755 39.000 -0.038 0.000 1.008 230 F HN -0.076 nan 8.300 nan 0.000 0.480 231 N N -0.470 118.363 118.700 0.221 0.000 2.244 231 N HA -0.163 4.579 4.740 0.003 0.000 0.183 231 N C 1.838 177.365 175.510 0.028 0.000 1.016 231 N CA 1.119 54.247 53.050 0.129 0.000 0.866 231 N CB -0.104 38.466 38.487 0.140 0.000 0.980 231 N HN 0.122 nan 8.380 nan 0.000 0.430 232 V N 0.032 119.972 119.914 0.043 0.000 2.332 232 V HA -0.237 3.885 4.120 0.003 0.000 0.248 232 V C 1.735 177.832 176.094 0.005 0.000 1.055 232 V CA 1.629 63.946 62.300 0.029 0.000 1.038 232 V CB -0.465 31.390 31.823 0.053 0.000 0.651 232 V HN 0.543 nan 8.190 nan 0.000 0.450 233 W N 0.251 121.413 121.300 -0.232 0.000 2.523 233 W HA 0.119 4.780 4.660 0.002 0.000 0.278 233 W C 2.304 178.593 176.519 -0.384 0.000 1.236 233 W CA 1.088 58.253 57.345 -0.299 0.000 1.306 233 W CB -0.167 29.068 29.460 -0.374 0.000 1.101 233 W HN 0.187 nan 8.180 nan 0.000 0.577 234 A N 0.789 123.402 122.820 -0.343 0.000 1.849 234 A HA -0.285 4.037 4.320 0.003 0.000 0.217 234 A C 2.046 179.489 177.584 -0.234 0.000 1.202 234 A CA 2.271 54.093 52.037 -0.358 0.000 0.629 234 A CB -1.156 17.756 19.000 -0.146 0.000 0.834 234 A HN 0.265 nan 8.150 nan 0.000 0.447 235 M N -0.588 118.928 119.600 -0.141 0.000 2.609 235 M HA -0.341 4.141 4.480 0.003 0.000 0.261 235 M C 2.457 178.705 176.300 -0.087 0.000 1.061 235 M CA 2.327 57.586 55.300 -0.068 0.000 1.068 235 M CB -1.698 30.863 32.600 -0.065 0.000 1.258 235 M HN 0.539 nan 8.290 nan 0.000 0.471 236 A N -0.667 122.022 122.820 -0.218 0.000 1.986 236 A HA -0.210 4.112 4.320 0.003 0.000 0.220 236 A C 1.702 179.093 177.584 -0.322 0.000 1.171 236 A CA 2.380 54.266 52.037 -0.252 0.000 0.640 236 A CB -0.926 17.893 19.000 -0.301 0.000 0.811 236 A HN 0.751 nan 8.150 nan 0.000 0.451 237 N N -2.020 116.346 118.700 -0.557 0.000 2.205 237 N HA 0.384 5.126 4.740 0.003 0.000 0.201 237 N C 0.571 175.929 175.510 -0.254 0.000 1.128 237 N CA 0.773 53.458 53.050 -0.609 0.000 0.867 237 N CB 0.901 38.448 38.487 -1.567 0.000 0.996 237 N HN 0.597 nan 8.380 nan 0.000 0.503 238 G N 0.270 109.017 108.800 -0.089 0.000 2.288 238 G HA2 -0.198 3.764 3.960 0.003 0.000 0.205 238 G HA3 -0.198 3.764 3.960 0.003 0.000 0.205 238 G C -0.701 174.106 174.900 -0.154 0.000 1.071 238 G CA -0.572 44.452 45.100 -0.127 0.000 0.788 238 G HN 0.179 nan 8.290 nan 0.000 0.491 239 F N 0.517 120.573 119.950 0.176 0.000 2.588 239 F HA 0.706 5.235 4.527 0.003 0.000 0.310 239 F C 0.719 176.592 175.800 0.123 0.000 1.082 239 F CA -0.294 57.791 58.000 0.141 0.000 0.929 239 F CB 2.126 41.162 39.000 0.060 0.000 1.254 239 F HN 0.339 nan 8.300 nan 0.000 0.455 240 S N 1.581 117.435 115.700 0.256 0.000 2.610 240 S HA 0.348 4.819 4.470 0.003 0.000 0.273 240 S C -0.523 174.166 174.600 0.149 0.000 1.274 240 S CA -1.092 57.136 58.200 0.047 0.000 1.023 240 S CB 1.028 64.242 63.200 0.025 0.000 0.962 240 S HN 0.499 nan 8.310 nan 0.000 0.523 241 Q N 1.358 121.188 119.800 0.050 0.000 2.308 241 Q HA 0.078 4.420 4.340 0.003 0.000 0.313 241 Q C -0.238 175.840 176.000 0.130 0.000 1.075 241 Q CA 0.259 56.126 55.803 0.107 0.000 0.995 241 Q CB 0.050 28.811 28.738 0.040 0.000 1.107 241 Q HN 0.586 nan 8.270 nan 0.000 0.380 242 V N 4.758 124.778 119.914 0.176 0.000 2.521 242 V HA 0.015 4.136 4.120 0.003 0.000 0.286 242 V C 0.755 176.885 176.094 0.059 0.000 1.034 242 V CA 0.411 62.758 62.300 0.079 0.000 1.045 242 V CB 0.595 32.415 31.823 -0.005 0.000 0.974 242 V HN 0.539 nan 8.190 nan 0.000 0.480 243 K N 3.076 123.500 120.400 0.039 0.000 2.245 243 K HA 0.742 5.064 4.320 0.003 0.000 0.234 243 K C 0.075 176.688 176.600 0.022 0.000 1.021 243 K CA -0.544 55.762 56.287 0.032 0.000 0.898 243 K CB 1.856 34.374 32.500 0.031 0.000 1.163 243 K HN 0.682 nan 8.250 nan 0.000 0.459 244 A N 0.812 123.643 122.820 0.018 0.000 2.448 244 A HA 0.157 4.478 4.320 0.003 0.000 0.239 244 A C -0.264 177.326 177.584 0.010 0.000 1.080 244 A CA 0.520 52.564 52.037 0.011 0.000 0.779 244 A CB 0.154 19.158 19.000 0.008 0.000 1.026 244 A HN 0.681 nan 8.150 nan 0.000 0.499 245 D N 0.702 121.104 120.400 0.002 0.000 2.614 245 D HA 0.188 4.829 4.640 0.003 0.000 0.203 245 D C 0.256 176.541 176.300 -0.025 0.000 1.312 245 D CA -0.441 53.556 54.000 -0.004 0.000 0.889 245 D CB 0.739 41.546 40.800 0.013 0.000 1.615 245 D HN 0.253 nan 8.370 nan 0.000 0.567 246 L N 2.333 123.529 121.223 -0.046 0.000 2.217 246 L HA -0.034 4.307 4.340 0.003 0.000 0.211 246 L C 2.335 179.131 176.870 -0.123 0.000 1.107 246 L CA 0.659 55.454 54.840 -0.075 0.000 0.783 246 L CB -0.097 41.915 42.059 -0.079 0.000 0.919 246 L HN 0.317 nan 8.230 nan 0.000 0.442 247 V N -0.158 119.676 119.914 -0.134 0.000 2.283 247 V HA -0.236 3.885 4.120 0.003 0.000 0.243 247 V C 2.388 178.417 176.094 -0.108 0.000 1.039 247 V CA 1.458 63.640 62.300 -0.196 0.000 1.016 247 V CB -0.423 31.298 31.823 -0.170 0.000 0.650 247 V HN 0.306 nan 8.190 nan 0.000 0.449 248 L N 0.148 121.351 121.223 -0.032 0.000 2.051 248 L HA -0.271 4.071 4.340 0.003 0.000 0.214 248 L C 2.403 179.212 176.870 -0.101 0.000 1.076 248 L CA 1.842 56.681 54.840 -0.001 0.000 0.758 248 L CB -0.961 41.169 42.059 0.119 0.000 0.890 248 L HN 0.349 nan 8.230 nan 0.000 0.433 249 D N 0.109 120.467 120.400 -0.069 0.000 2.149 249 D HA -0.177 4.465 4.640 0.003 0.000 0.198 249 D C 2.198 178.430 176.300 -0.113 0.000 0.990 249 D CA 1.587 55.542 54.000 -0.074 0.000 0.839 249 D CB -0.068 40.702 40.800 -0.052 0.000 0.948 249 D HN 0.382 nan 8.370 nan 0.000 0.460 250 A N 0.157 122.903 122.820 -0.124 0.000 1.929 250 A HA -0.023 4.299 4.320 0.003 0.000 0.216 250 A C 2.311 179.835 177.584 -0.101 0.000 1.176 250 A CA 0.590 52.580 52.037 -0.078 0.000 0.628 250 A CB -0.556 18.397 19.000 -0.077 0.000 0.816 250 A HN 0.195 nan 8.150 nan 0.000 0.444 251 L N -0.777 120.306 121.223 -0.233 0.000 2.156 251 L HA -0.106 4.236 4.340 0.003 0.000 0.208 251 L C 3.014 179.460 176.870 -0.707 0.000 1.095 251 L CA 0.792 55.348 54.840 -0.473 0.000 0.770 251 L CB -0.499 41.135 42.059 -0.709 0.000 0.914 251 L HN 0.411 nan 8.230 nan 0.000 0.439 252 A N -0.609 121.842 122.820 -0.615 0.000 1.877 252 A HA -0.245 4.077 4.320 0.003 0.000 0.216 252 A C 2.567 180.077 177.584 -0.124 0.000 1.186 252 A CA 2.148 54.014 52.037 -0.286 0.000 0.620 252 A CB -0.782 18.179 19.000 -0.066 0.000 0.822 252 A HN 0.338 nan 8.150 nan 0.000 0.443 253 S N -0.896 114.739 115.700 -0.109 0.000 2.356 253 S HA -0.183 4.289 4.470 0.003 0.000 0.223 253 S C 2.126 176.695 174.600 -0.053 0.000 1.032 253 S CA 1.883 60.049 58.200 -0.057 0.000 1.005 253 S CB -0.439 62.735 63.200 -0.043 0.000 0.867 253 S HN 0.508 nan 8.310 nan 0.000 0.449 254 M N 0.849 120.404 119.600 -0.075 0.000 2.108 254 M HA -0.091 4.391 4.480 0.003 0.000 0.261 254 M C 2.367 178.644 176.300 -0.039 0.000 1.066 254 M CA 2.019 57.288 55.300 -0.052 0.000 1.107 254 M CB -0.617 31.949 32.600 -0.057 0.000 1.356 254 M HN 0.597 nan 8.290 nan 0.000 0.406 255 T N -3.848 110.681 114.554 -0.041 0.000 3.057 255 T HA 0.319 4.670 4.350 0.003 0.000 0.254 255 T C 1.596 176.311 174.700 0.026 0.000 1.094 255 T CA 0.620 62.730 62.100 0.016 0.000 1.088 255 T CB 0.093 69.028 68.868 0.112 0.000 0.934 255 T HN 0.595 nan 8.240 nan 0.000 0.497 256 G N 0.894 109.704 108.800 0.017 0.000 2.212 256 G HA2 -0.251 3.711 3.960 0.003 0.000 0.266 256 G HA3 -0.251 3.711 3.960 0.003 0.000 0.266 256 G C 0.109 175.036 174.900 0.046 0.000 0.978 256 G CA 0.152 45.264 45.100 0.020 0.000 0.632 256 G HN 0.752 nan 8.290 nan 0.000 0.537 257 V N 2.070 122.046 119.914 0.105 0.000 2.432 257 V HA 0.615 4.737 4.120 0.003 0.000 0.275 257 V C 0.975 177.203 176.094 0.223 0.000 1.043 257 V CA 0.047 62.429 62.300 0.137 0.000 0.925 257 V CB 1.451 33.363 31.823 0.148 0.000 0.985 257 V HN 0.905 nan 8.190 nan 0.000 0.466 258 S N 4.623 120.394 115.700 0.118 0.000 2.646 258 S HA 0.477 4.948 4.470 0.003 0.000 0.276 258 S C 0.987 175.650 174.600 0.106 0.000 1.222 258 S CA -0.614 57.653 58.200 0.112 0.000 1.014 258 S CB 1.047 64.273 63.200 0.042 0.000 0.991 258 S HN 0.478 nan 8.310 nan 0.000 0.533 259 I N 1.491 122.130 120.570 0.115 0.000 2.208 259 I HA -0.179 3.993 4.170 0.003 0.000 0.245 259 I C 2.532 178.611 176.117 -0.062 0.000 1.097 259 I CA 1.504 62.832 61.300 0.046 0.000 1.363 259 I CB -0.349 37.679 38.000 0.047 0.000 1.051 259 I HN 0.791 nan 8.210 nan 0.000 0.413 260 E N 0.160 120.335 120.200 -0.041 0.000 2.208 260 E HA -0.148 4.203 4.350 0.003 0.000 0.193 260 E C 1.948 178.505 176.600 -0.071 0.000 0.988 260 E CA 1.444 57.805 56.400 -0.065 0.000 0.828 260 E CB -1.201 28.477 29.700 -0.037 0.000 0.763 260 E HN 0.393 nan 8.360 nan 0.000 0.478 261 T N 2.142 116.666 114.554 -0.051 0.000 2.699 261 T HA -0.093 4.258 4.350 0.003 0.000 0.268 261 T C 2.020 176.667 174.700 -0.088 0.000 1.036 261 T CA 1.399 63.465 62.100 -0.056 0.000 1.147 261 T CB -0.194 68.651 68.868 -0.037 0.000 0.862 261 T HN 0.132 nan 8.240 nan 0.000 0.446 262 L N -0.032 121.107 121.223 -0.139 0.000 2.341 262 L HA 0.172 4.514 4.340 0.003 0.000 0.214 262 L C 2.328 179.063 176.870 -0.226 0.000 1.115 262 L CA 0.328 55.054 54.840 -0.189 0.000 0.820 262 L CB -0.448 41.423 42.059 -0.314 0.000 0.944 262 L HN 0.218 nan 8.230 nan 0.000 0.452 263 L N -0.021 121.038 121.223 -0.272 0.000 2.012 263 L HA -0.240 4.102 4.340 0.003 0.000 0.210 263 L C 2.913 179.681 176.870 -0.169 0.000 1.073 263 L CA 1.419 56.034 54.840 -0.376 0.000 0.748 263 L CB -0.724 41.091 42.059 -0.407 0.000 0.891 263 L HN 0.290 nan 8.230 nan 0.000 0.431 264 A N -0.061 122.687 122.820 -0.120 0.000 1.902 264 A HA -0.190 4.132 4.320 0.003 0.000 0.217 264 A C 2.529 180.066 177.584 -0.078 0.000 1.181 264 A CA 1.792 53.770 52.037 -0.098 0.000 0.623 264 A CB -0.724 18.234 19.000 -0.070 0.000 0.818 264 A HN 0.425 nan 8.150 nan 0.000 0.443 265 A N -0.100 122.684 122.820 -0.061 0.000 1.908 265 A HA -0.112 4.210 4.320 0.003 0.000 0.218 265 A C 2.118 179.708 177.584 0.009 0.000 1.181 265 A CA 1.585 53.610 52.037 -0.019 0.000 0.627 265 A CB -0.638 18.363 19.000 0.002 0.000 0.818 265 A HN 0.506 nan 8.150 nan 0.000 0.445 266 I N -0.449 120.112 120.570 -0.014 0.000 2.127 266 I HA -0.319 3.852 4.170 0.003 0.000 0.241 266 I C 2.497 178.697 176.117 0.138 0.000 1.075 266 I CA 1.828 63.187 61.300 0.098 0.000 1.334 266 I CB -0.317 37.633 38.000 -0.084 0.000 1.040 266 I HN 0.292 nan 8.210 nan 0.000 0.405 267 K N 0.466 120.796 120.400 -0.117 0.000 2.034 267 K HA -0.240 4.081 4.320 0.003 0.000 0.214 267 K C 2.252 178.893 176.600 0.067 0.000 1.051 267 K CA 1.728 57.833 56.287 -0.303 0.000 0.931 267 K CB -0.288 31.833 32.500 -0.632 0.000 0.715 267 K HN 0.280 nan 8.250 nan 0.000 0.446 268 R N 0.541 121.085 120.500 0.074 0.000 2.120 268 R HA -0.085 4.256 4.340 0.003 0.000 0.234 268 R C 2.319 178.774 176.300 0.257 0.000 1.123 268 R CA 1.047 57.237 56.100 0.150 0.000 0.975 268 R CB -0.258 30.108 30.300 0.110 0.000 0.866 268 R HN 0.217 nan 8.270 nan 0.000 0.446 269 L N -0.899 120.518 121.223 0.324 0.000 2.270 269 L HA -0.112 4.230 4.340 0.003 0.000 0.210 269 L C 2.155 179.414 176.870 0.648 0.000 1.104 269 L CA 0.454 55.528 54.840 0.389 0.000 0.804 269 L CB -0.324 41.911 42.059 0.293 0.000 0.937 269 L HN 0.129 nan 8.230 nan 0.000 0.450 270 Y N 1.190 121.905 120.300 0.690 0.000 2.114 270 Y HA -0.284 4.268 4.550 0.003 0.000 0.282 270 Y C 2.302 178.463 175.900 0.436 0.000 1.165 270 Y CA 1.583 60.098 58.100 0.693 0.000 1.148 270 Y CB -0.241 38.636 38.460 0.696 0.000 0.972 270 Y HN 0.117 nan 8.280 nan 0.000 0.504 271 M N 0.172 119.977 119.600 0.341 0.000 2.691 271 M HA 0.195 4.677 4.480 0.003 0.000 0.227 271 M C 0.550 176.938 176.300 0.147 0.000 1.120 271 M CA 0.833 56.230 55.300 0.161 0.000 1.034 271 M CB -0.721 31.991 32.600 0.186 0.000 1.675 271 M HN 0.342 nan 8.290 nan 0.000 0.514 272 G N -0.278 108.652 108.800 0.217 0.000 2.627 272 G HA2 -0.090 3.872 3.960 0.003 0.000 0.680 272 G HA3 -0.090 3.872 3.960 0.003 0.000 0.680 272 G C -0.467 174.657 174.900 0.374 0.000 1.341 272 G CA -1.017 44.218 45.100 0.224 0.000 0.835 272 G HN 0.328 nan 8.290 nan 0.000 0.643 273 F N 1.912 121.903 119.950 0.069 0.000 2.802 273 F HA 0.037 4.565 4.527 0.003 0.000 0.300 273 F C 2.220 178.054 175.800 0.057 0.000 1.168 273 F CA 0.424 58.511 58.000 0.144 0.000 1.433 273 F CB 0.373 39.441 39.000 0.113 0.000 1.115 273 F HN 0.707 nan 8.300 nan 0.000 0.582 274 Q N 0.797 120.703 119.800 0.177 0.000 2.383 274 Q HA -0.284 4.058 4.340 0.003 0.000 0.370 274 Q C 0.801 176.792 176.000 -0.015 0.000 1.315 274 Q CA 0.879 56.714 55.803 0.054 0.000 1.158 274 Q CB -1.975 26.777 28.738 0.024 0.000 1.352 274 Q HN 0.752 nan 8.270 nan 0.000 0.346 275 G N 0.701 109.515 108.800 0.024 0.000 2.498 275 G HA2 -0.376 3.585 3.960 0.003 0.000 0.229 275 G HA3 -0.376 3.585 3.960 0.003 0.000 0.229 275 G C 0.346 175.232 174.900 -0.024 0.000 1.156 275 G CA 0.225 45.317 45.100 -0.013 0.000 0.680 275 G HN 0.615 nan 8.290 nan 0.000 0.512 276 R N 1.283 121.699 120.500 -0.141 0.000 2.679 276 R HA 0.463 4.805 4.340 0.003 0.000 0.268 276 R C 0.371 176.754 176.300 0.139 0.000 1.044 276 R CA 0.393 56.334 56.100 -0.265 0.000 1.105 276 R CB 0.295 29.944 30.300 -1.085 0.000 0.989 276 R HN 0.519 nan 8.270 nan 0.000 0.447 277 Q N 1.570 121.503 119.800 0.222 0.000 2.301 277 Q HA 0.465 4.807 4.340 0.003 0.000 0.267 277 Q C -0.638 175.690 176.000 0.547 0.000 1.035 277 Q CA -0.721 55.331 55.803 0.416 0.000 0.856 277 Q CB 2.289 31.187 28.738 0.266 0.000 1.337 277 Q HN 0.451 nan 8.270 nan 0.000 0.450 278 I N 2.567 123.452 120.570 0.525 0.000 2.382 278 I HA 0.165 4.336 4.170 0.003 0.000 0.286 278 I C 0.039 176.344 176.117 0.313 0.000 1.002 278 I CA -0.534 60.947 61.300 0.301 0.000 1.135 278 I CB 1.095 39.035 38.000 -0.100 0.000 1.288 278 I HN 0.647 nan 8.210 nan 0.000 0.448 279 L N 6.818 128.155 121.223 0.189 0.000 3.941 279 L HA -0.288 4.054 4.340 0.003 0.000 0.455 279 L C 1.175 178.206 176.870 0.268 0.000 1.179 279 L CA 0.822 55.786 54.840 0.207 0.000 0.782 279 L CB -1.867 40.316 42.059 0.207 0.000 1.679 279 L HN 1.174 nan 8.230 nan 0.000 0.871 280 G N -0.114 108.834 108.800 0.246 0.000 2.249 280 G HA2 -0.267 3.694 3.960 0.003 0.000 0.273 280 G HA3 -0.267 3.694 3.960 0.003 0.000 0.273 280 G C 0.237 175.265 174.900 0.214 0.000 1.036 280 G CA 0.604 45.826 45.100 0.204 0.000 0.824 280 G HN 1.055 nan 8.290 nan 0.000 0.504 281 S N -2.431 113.455 115.700 0.310 0.000 2.627 281 S HA 0.646 5.118 4.470 0.003 0.000 0.283 281 S C 0.600 175.374 174.600 0.290 0.000 1.127 281 S CA -0.250 58.084 58.200 0.224 0.000 0.863 281 S CB 1.952 65.240 63.200 0.146 0.000 1.121 281 S HN 0.887 nan 8.310 nan 0.000 0.479 282 C N 0.578 119.893 119.300 0.025 0.000 2.884 282 C HA 0.479 4.941 4.460 0.003 0.000 0.287 282 C C 0.887 175.227 174.990 -1.084 0.000 1.310 282 C CA -0.216 58.667 59.018 -0.224 0.000 1.725 282 C CB -2.071 25.594 27.740 -0.124 0.000 2.060 282 C HN 0.951 nan 8.230 nan 0.000 0.618 283 T N -2.134 112.005 114.554 -0.691 0.000 2.908 283 T HA 0.655 5.007 4.350 0.003 0.000 0.290 283 T C -0.439 174.014 174.700 -0.412 0.000 1.034 283 T CA -0.467 61.196 62.100 -0.728 0.000 1.010 283 T CB 1.123 69.787 68.868 -0.340 0.000 1.068 283 T HN 0.147 nan 8.240 nan 0.000 0.481 284 F N 1.656 121.548 119.950 -0.096 0.000 2.635 284 F HA 0.129 4.658 4.527 0.003 0.000 0.379 284 F C 1.409 176.865 175.800 -0.574 0.000 1.094 284 F CA 0.163 58.102 58.000 -0.103 0.000 1.300 284 F CB 0.430 39.494 39.000 0.106 0.000 1.035 284 F HN 0.400 nan 8.300 nan 0.000 0.581 285 E N 3.340 122.862 120.200 -1.130 0.000 2.133 285 E HA 0.106 4.458 4.350 0.003 0.000 0.274 285 E C -0.285 176.006 176.600 -0.514 0.000 0.930 285 E CA -0.257 55.539 56.400 -1.006 0.000 0.770 285 E CB 1.416 30.123 29.700 -1.655 0.000 1.104 285 E HN 0.573 nan 8.360 nan 0.000 0.403 286 D N 1.389 121.644 120.400 -0.241 0.000 2.563 286 D HA 0.020 4.662 4.640 0.003 0.000 0.237 286 D C 0.398 176.669 176.300 -0.048 0.000 1.282 286 D CA -0.075 53.874 54.000 -0.086 0.000 0.816 286 D CB 0.152 40.923 40.800 -0.047 0.000 1.066 286 D HN 0.290 nan 8.370 nan 0.000 0.501 287 E N 0.041 120.196 120.200 -0.075 0.000 2.489 287 E HA 0.201 4.552 4.350 0.003 0.000 0.193 287 E C 0.062 176.707 176.600 0.076 0.000 1.057 287 E CA 0.246 56.641 56.400 -0.009 0.000 0.866 287 E CB 0.567 30.246 29.700 -0.034 0.000 0.916 287 E HN 0.304 nan 8.360 nan 0.000 0.500 288 L N 0.835 122.091 121.223 0.054 0.000 2.356 288 L HA 0.462 4.804 4.340 0.003 0.000 0.277 288 L C -0.063 176.882 176.870 0.125 0.000 0.996 288 L CA -0.959 53.939 54.840 0.096 0.000 0.822 288 L CB 1.646 43.739 42.059 0.058 0.000 1.256 288 L HN -0.087 nan 8.230 nan 0.000 0.413 289 A N 4.642 127.547 122.820 0.142 0.000 2.386 289 A HA 0.392 4.714 4.320 0.003 0.000 0.246 289 A C -1.642 176.020 177.584 0.131 0.000 1.089 289 A CA -0.894 51.216 52.037 0.122 0.000 0.790 289 A CB -0.108 18.958 19.000 0.110 0.000 1.042 289 A HN 0.627 nan 8.150 nan 0.000 0.497 290 P HA -0.244 nan 4.420 nan 0.000 0.217 290 P C 1.764 179.146 177.300 0.136 0.000 1.162 290 P CA 2.702 65.879 63.100 0.128 0.000 0.901 290 P CB -0.011 31.741 31.700 0.086 0.000 0.793 291 S N -1.920 113.843 115.700 0.105 0.000 2.436 291 S HA -0.110 4.362 4.470 0.003 0.000 0.228 291 S C 1.610 176.302 174.600 0.154 0.000 1.014 291 S CA 0.966 59.233 58.200 0.112 0.000 0.950 291 S CB -1.193 62.041 63.200 0.057 0.000 0.784 291 S HN 0.043 nan 8.310 nan 0.000 0.504 292 D N 2.208 122.692 120.400 0.139 0.000 2.106 292 D HA -0.100 4.542 4.640 0.003 0.000 0.191 292 D C 2.120 178.496 176.300 0.126 0.000 0.997 292 D CA 1.326 55.405 54.000 0.132 0.000 0.834 292 D CB -0.787 40.095 40.800 0.136 0.000 0.956 292 D HN 0.346 nan 8.370 nan 0.000 0.448 293 V N 0.212 120.214 119.914 0.147 0.000 2.295 293 V HA -0.264 3.858 4.120 0.003 0.000 0.246 293 V C 2.223 178.401 176.094 0.141 0.000 1.049 293 V CA 1.464 63.850 62.300 0.143 0.000 1.024 293 V CB -0.653 31.275 31.823 0.176 0.000 0.648 293 V HN 0.194 nan 8.190 nan 0.000 0.447 294 Y N 1.107 121.433 120.300 0.044 0.000 2.242 294 Y HA -0.286 4.266 4.550 0.003 0.000 0.291 294 Y C 2.829 178.741 175.900 0.020 0.000 1.137 294 Y CA 2.251 60.364 58.100 0.021 0.000 1.181 294 Y CB -0.127 38.339 38.460 0.009 0.000 0.989 294 Y HN 0.440 nan 8.280 nan 0.000 0.527 295 Q N -0.210 119.721 119.800 0.218 0.000 2.119 295 Q HA -0.226 4.116 4.340 0.003 0.000 0.201 295 Q C 1.773 177.789 176.000 0.027 0.000 0.972 295 Q CA 1.765 57.644 55.803 0.127 0.000 0.847 295 Q CB -0.450 28.371 28.738 0.139 0.000 0.903 295 Q HN 0.585 nan 8.270 nan 0.000 0.433 296 Q N 0.075 119.892 119.800 0.028 0.000 2.297 296 Q HA 0.046 4.388 4.340 0.003 0.000 0.204 296 Q C 1.931 177.912 176.000 -0.032 0.000 0.962 296 Q CA 0.846 56.651 55.803 0.004 0.000 0.879 296 Q CB 0.289 29.038 28.738 0.018 0.000 0.947 296 Q HN 0.439 nan 8.270 nan 0.000 0.462 297 L N -1.399 119.779 121.223 -0.074 0.000 2.500 297 L HA 0.205 4.547 4.340 0.003 0.000 0.219 297 L C 1.874 178.637 176.870 -0.178 0.000 1.057 297 L CA 0.481 55.260 54.840 -0.101 0.000 0.854 297 L CB 0.141 42.151 42.059 -0.082 0.000 1.078 297 L HN 0.054 nan 8.230 nan 0.000 0.480 298 A N -0.308 122.318 122.820 -0.323 0.000 2.229 298 A HA 0.407 4.729 4.320 0.003 0.000 0.211 298 A C 1.224 178.642 177.584 -0.277 0.000 1.193 298 A CA 0.501 52.284 52.037 -0.424 0.000 0.879 298 A CB -0.084 18.366 19.000 -0.917 0.000 0.911 298 A HN 0.302 nan 8.150 nan 0.000 0.492 299 G N 0.606 109.300 108.800 -0.176 0.000 2.775 299 G HA2 0.119 4.081 3.960 0.003 0.000 0.205 299 G HA3 0.119 4.081 3.960 0.003 0.000 0.205 299 G C 0.311 175.217 174.900 0.010 0.000 0.201 299 G CA -0.065 45.008 45.100 -0.045 0.000 1.125 299 G HN 1.459 nan 8.290 nan 0.000 0.534 300 V N 0.000 119.973 119.914 0.098 0.000 2.409 300 V HA 0.000 4.122 4.120 0.003 0.000 0.244 300 V CA 0.000 62.365 62.300 0.108 0.000 1.235 300 V CB 0.000 31.937 31.823 0.190 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556