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 1g7r_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIRSPIVSVL GXXXXXXTTL LDHIRGSAVA SXXXXXXXQH IGATEIPXDV DATA SEQUENCE IEGICGDFLK KFSIRETLPG LFFIDTPGXX AFTTLRKRGG ALADLAILIV DATA SEQUENCE DINEGFKPQT QEALNILRXY RTPFVVAANK IDRIHGWRVH EGRPFXETFS DATA SEQUENCE KQDIQVQQKL DTKVYELVGK LHEEGFESER FDRVTDFASQ VSIIPISAIT DATA SEQUENCE GEGIPELLTX LXGLAQQYLR EQLKIEEDSP ARGTILEVKE ETGLGXTIDA DATA SEQUENCE VIYDGILRKD DTIAXXTSKD VISTRIRSLL KPRPLXXXXX XXXKFQKVDE DATA SEQUENCE VVAAAGIKIV APGIDDVXAG SPLRVVTDPE KVREEILSEI EDIKIDTDEA DATA SEQUENCE GVVVKADTLG SLEAVVKILR DXYVPIKVAD IGDVSRRDVV NAGIALQEDR DATA SEQUENCE VYGAIIAFNV KVIPSAAQEL KNSDIKLFQG NVIYRLXEEY EEWVRGIEEE DATA SEQUENCE KKKKWXEAII KPASIRLIPK LVFRQSKPAI GGVEVLTGVI RQGYPLXNDD DATA SEQUENCE GETVGTVESX QDKGENLKSA SRGQKVAXAI KDAVYGKTIH EGDTLYVDIP DATA SEQUENCE ENHYHILKEQ LXXXLTDEEL DLXDKIAEIK RKKN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 I N 3.542 124.115 120.570 0.005 0.000 2.328 3 I HA 0.479 4.652 4.170 0.005 0.000 0.287 3 I C 0.792 176.910 176.117 0.001 0.000 1.012 3 I CA -0.527 60.776 61.300 0.005 0.000 1.195 3 I CB 1.112 39.117 38.000 0.010 0.000 1.350 3 I HN 0.702 nan 8.210 nan 0.000 0.464 4 R N 3.617 124.111 120.500 -0.009 0.000 2.531 4 R HA 0.654 4.997 4.340 0.005 0.000 0.260 4 R C -0.176 176.112 176.300 -0.019 0.000 1.144 4 R CA -0.742 55.345 56.100 -0.022 0.000 1.171 4 R CB 0.247 30.517 30.300 -0.050 0.000 1.199 4 R HN 0.419 nan 8.270 nan 0.000 0.594 5 S N 1.531 117.215 115.700 -0.025 0.000 2.545 5 S HA 0.244 4.716 4.470 0.005 0.000 0.275 5 S C -2.196 172.389 174.600 -0.026 0.000 1.299 5 S CA -0.970 57.229 58.200 -0.002 0.000 1.048 5 S CB 1.081 64.311 63.200 0.051 0.000 0.938 5 S HN 0.464 nan 8.310 nan 0.000 0.496 6 P HA 0.171 nan 4.420 nan 0.000 0.268 6 P C -0.689 176.582 177.300 -0.048 0.000 1.205 6 P CA 0.028 63.099 63.100 -0.050 0.000 0.771 6 P CB 0.321 31.983 31.700 -0.064 0.000 0.858 7 I N 2.687 123.234 120.570 -0.038 0.000 2.342 7 I HA 0.195 4.368 4.170 0.005 0.000 0.291 7 I C -0.273 175.814 176.117 -0.050 0.000 1.010 7 I CA -0.584 60.735 61.300 0.031 0.000 1.308 7 I CB 1.129 39.149 38.000 0.033 0.000 1.400 7 I HN -0.033 nan 8.210 nan 0.000 0.488 8 V N 5.523 125.360 119.914 -0.128 0.000 2.378 8 V HA 0.300 4.422 4.120 0.005 0.000 0.288 8 V C 0.142 176.214 176.094 -0.035 0.000 1.016 8 V CA -0.612 61.578 62.300 -0.183 0.000 0.840 8 V CB 1.373 32.850 31.823 -0.576 0.000 0.994 8 V HN 0.849 nan 8.190 nan 0.000 0.431 9 S N 4.060 119.797 115.700 0.062 0.000 2.616 9 S HA 0.764 5.236 4.470 0.005 0.000 0.277 9 S C -0.492 174.165 174.600 0.095 0.000 1.234 9 S CA -0.751 57.523 58.200 0.124 0.000 1.028 9 S CB 1.937 65.307 63.200 0.283 0.000 0.988 9 S HN 0.405 nan 8.310 nan 0.000 0.522 10 V N 2.862 122.826 119.914 0.082 0.000 2.357 10 V HA 0.455 4.578 4.120 0.005 0.000 0.284 10 V C -0.596 175.483 176.094 -0.026 0.000 1.018 10 V CA -0.587 61.736 62.300 0.038 0.000 0.841 10 V CB 0.645 32.502 31.823 0.057 0.000 0.991 10 V HN 0.762 nan 8.190 nan 0.000 0.437 11 L N 3.712 124.874 121.223 -0.101 0.000 2.332 11 L HA 1.061 5.403 4.340 0.005 0.000 0.269 11 L C 0.669 177.444 176.870 -0.159 0.000 1.016 11 L CA 0.470 55.211 54.840 -0.166 0.000 0.809 11 L CB 1.636 43.505 42.059 -0.317 0.000 1.280 11 L HN 0.945 nan 8.230 nan 0.000 0.447 20 T N 0.247 114.790 114.554 -0.019 0.000 2.969 20 T HA -0.131 4.222 4.350 0.005 0.000 0.271 20 T C 1.750 176.445 174.700 -0.009 0.000 1.127 20 T CA 1.315 63.414 62.100 -0.003 0.000 1.102 20 T CB -0.467 68.402 68.868 0.001 0.000 0.855 20 T HN 0.546 nan 8.240 nan 0.000 0.536 21 L N 0.323 121.521 121.223 -0.042 0.000 2.005 21 L HA 0.217 4.560 4.340 0.005 0.000 0.207 21 L C 2.316 179.130 176.870 -0.093 0.000 1.072 21 L CA 1.593 56.392 54.840 -0.069 0.000 0.744 21 L CB -0.582 41.434 42.059 -0.071 0.000 0.895 21 L HN 0.309 nan 8.230 nan 0.000 0.433 22 L N -1.230 119.930 121.223 -0.106 0.000 2.375 22 L HA -0.055 4.288 4.340 0.005 0.000 0.215 22 L C 1.944 178.764 176.870 -0.084 0.000 1.108 22 L CA 0.398 55.145 54.840 -0.155 0.000 0.830 22 L CB -0.471 41.496 42.059 -0.153 0.000 0.959 22 L HN 0.284 nan 8.230 nan 0.000 0.457 23 D N -0.802 119.576 120.400 -0.037 0.000 2.178 23 D HA -0.215 4.428 4.640 0.005 0.000 0.202 23 D C 1.775 178.082 176.300 0.013 0.000 0.974 23 D CA 1.211 55.203 54.000 -0.014 0.000 0.841 23 D CB 0.137 40.936 40.800 -0.001 0.000 0.953 23 D HN 0.355 nan 8.370 nan 0.000 0.478 24 H N 0.105 119.135 119.070 -0.066 0.000 2.595 24 H HA 0.173 4.732 4.556 0.005 0.000 0.265 24 H C 2.077 177.364 175.328 -0.068 0.000 0.953 24 H CA 0.017 56.033 56.048 -0.052 0.000 1.197 24 H CB 0.347 30.087 29.762 -0.038 0.000 1.438 24 H HN 0.110 nan 8.280 nan 0.000 0.531 25 I N 0.062 120.672 120.570 0.067 0.000 2.480 25 I HA -0.118 4.054 4.170 0.005 0.000 0.251 25 I C 2.548 178.615 176.117 -0.084 0.000 1.124 25 I CA 0.405 61.685 61.300 -0.033 0.000 1.444 25 I CB -0.037 37.835 38.000 -0.214 0.000 1.098 25 I HN 0.089 nan 8.210 nan 0.000 0.428 26 R N 0.509 120.955 120.500 -0.090 0.000 2.115 26 R HA -0.093 4.250 4.340 0.005 0.000 0.230 26 R C 2.281 178.537 176.300 -0.073 0.000 1.111 26 R CA 1.412 57.465 56.100 -0.077 0.000 0.976 26 R CB -0.495 29.766 30.300 -0.064 0.000 0.870 26 R HN 0.396 nan 8.270 nan 0.000 0.445 27 G N -0.164 108.573 108.800 -0.105 0.000 2.448 27 G HA2 -0.174 3.789 3.960 0.005 0.000 0.218 27 G HA3 -0.174 3.789 3.960 0.005 0.000 0.218 27 G C 1.373 176.195 174.900 -0.130 0.000 1.135 27 G CA 0.374 45.391 45.100 -0.138 0.000 0.784 27 G HN 0.190 nan 8.290 nan 0.000 0.543 28 S N 1.353 116.985 115.700 -0.112 0.000 2.359 28 S HA -0.147 4.326 4.470 0.005 0.000 0.223 28 S C 2.766 177.349 174.600 -0.028 0.000 1.039 28 S CA 1.536 59.705 58.200 -0.051 0.000 1.042 28 S CB -0.487 62.714 63.200 0.002 0.000 0.915 28 S HN 0.576 nan 8.310 nan 0.000 0.439 29 A N 1.095 123.900 122.820 -0.024 0.000 1.854 29 A HA 0.039 4.362 4.320 0.005 0.000 0.214 29 A C 2.362 179.939 177.584 -0.010 0.000 1.192 29 A CA 1.316 53.350 52.037 -0.005 0.000 0.611 29 A CB -0.995 18.008 19.000 0.006 0.000 0.832 29 A HN 0.319 nan 8.150 nan 0.000 0.442 30 V N 0.218 120.118 119.914 -0.023 0.000 2.453 30 V HA -0.221 3.902 4.120 0.005 0.000 0.252 30 V C 2.214 178.293 176.094 -0.024 0.000 1.068 30 V CA 1.540 63.826 62.300 -0.023 0.000 1.070 30 V CB -1.221 30.582 31.823 -0.033 0.000 0.664 30 V HN 0.569 nan 8.190 nan 0.000 0.461 31 A N 0.285 123.085 122.820 -0.034 0.000 3.033 31 A HA 0.342 4.665 4.320 0.005 0.000 0.250 31 A C 1.102 178.679 177.584 -0.012 0.000 1.633 31 A CA 0.438 52.457 52.037 -0.030 0.000 1.290 31 A CB -0.533 18.439 19.000 -0.048 0.000 1.048 31 A HN 0.402 nan 8.150 nan 0.000 0.648 41 H N 1.264 120.375 119.070 0.067 0.000 2.690 41 H HA 0.624 5.182 4.556 0.005 0.000 0.368 41 H C -0.358 175.015 175.328 0.076 0.000 1.150 41 H CA -0.930 55.174 56.048 0.093 0.000 1.174 41 H CB 1.788 31.620 29.762 0.117 0.000 1.684 41 H HN 0.683 nan 8.280 nan 0.000 0.538 42 I N 1.619 122.322 120.570 0.221 0.000 2.396 42 I HA 0.032 4.204 4.170 0.005 0.000 0.289 42 I C 1.437 177.636 176.117 0.137 0.000 1.056 42 I CA 0.796 62.191 61.300 0.158 0.000 1.365 42 I CB 0.200 38.267 38.000 0.112 0.000 1.407 42 I HN 1.058 nan 8.210 nan 0.000 0.509 43 G N 4.964 113.822 108.800 0.097 0.000 2.168 43 G HA2 -0.112 3.851 3.960 0.005 0.000 0.263 43 G HA3 -0.112 3.851 3.960 0.005 0.000 0.263 43 G C 0.261 175.165 174.900 0.007 0.000 0.977 43 G CA 0.330 45.466 45.100 0.060 0.000 0.659 43 G HN 1.130 nan 8.290 nan 0.000 0.533 44 A N -1.719 121.083 122.820 -0.029 0.000 2.606 44 A HA 0.895 5.217 4.320 0.005 0.000 0.293 44 A C -0.400 177.065 177.584 -0.198 0.000 1.082 44 A CA 0.426 52.307 52.037 -0.260 0.000 0.685 44 A CB 1.372 19.944 19.000 -0.713 0.000 1.284 44 A HN 0.891 nan 8.150 nan 0.000 0.408 45 T N 1.278 115.670 114.554 -0.269 0.000 2.848 45 T HA 0.554 4.907 4.350 0.005 0.000 0.285 45 T C -1.093 173.558 174.700 -0.081 0.000 0.995 45 T CA -0.382 61.664 62.100 -0.090 0.000 0.970 45 T CB 1.527 70.354 68.868 -0.069 0.000 0.976 45 T HN 0.555 nan 8.240 nan 0.000 0.441 46 E N 2.525 122.776 120.200 0.086 0.000 2.165 46 E HA 0.399 4.752 4.350 0.005 0.000 0.266 46 E C -1.134 175.580 176.600 0.189 0.000 0.889 46 E CA -0.726 55.780 56.400 0.178 0.000 0.756 46 E CB 1.234 31.121 29.700 0.312 0.000 1.131 46 E HN 0.411 nan 8.360 nan 0.000 0.411 47 I N 6.878 127.588 120.570 0.233 0.000 2.307 47 I HA 0.242 4.414 4.170 0.005 0.000 0.289 47 I C -2.137 174.078 176.117 0.164 0.000 1.021 47 I CA -2.239 59.166 61.300 0.175 0.000 1.224 47 I CB 0.923 39.038 38.000 0.190 0.000 1.376 47 I HN 0.225 nan 8.210 nan 0.000 0.470 51 V N 1.890 121.840 119.914 0.060 0.000 2.358 51 V HA -0.106 4.017 4.120 0.005 0.000 0.246 51 V C 2.802 178.934 176.094 0.064 0.000 1.047 51 V CA 1.621 63.956 62.300 0.057 0.000 1.035 51 V CB -0.528 31.329 31.823 0.056 0.000 0.658 51 V HN 0.209 nan 8.190 nan 0.000 0.452 52 I N -0.058 120.558 120.570 0.076 0.000 2.163 52 I HA -0.289 3.884 4.170 0.005 0.000 0.243 52 I C 2.526 178.689 176.117 0.076 0.000 1.085 52 I CA 1.813 63.162 61.300 0.082 0.000 1.347 52 I CB -0.389 37.668 38.000 0.094 0.000 1.044 52 I HN 0.399 nan 8.210 nan 0.000 0.408 53 E N 0.470 120.714 120.200 0.072 0.000 2.150 53 E HA -0.148 4.205 4.350 0.005 0.000 0.193 53 E C 2.291 178.931 176.600 0.067 0.000 0.985 53 E CA 1.038 57.481 56.400 0.071 0.000 0.814 53 E CB -0.280 29.459 29.700 0.064 0.000 0.752 53 E HN 0.620 nan 8.360 nan 0.000 0.466 54 G N 1.217 110.053 108.800 0.061 0.000 2.408 54 G HA2 -0.198 3.765 3.960 0.005 0.000 0.217 54 G HA3 -0.198 3.765 3.960 0.005 0.000 0.217 54 G C 1.583 176.521 174.900 0.063 0.000 1.150 54 G CA 0.376 45.510 45.100 0.056 0.000 0.776 54 G HN 0.112 nan 8.290 nan 0.000 0.542 55 I N 0.434 121.044 120.570 0.068 0.000 2.333 55 I HA -0.004 4.168 4.170 0.005 0.000 0.246 55 I C 0.571 176.742 176.117 0.090 0.000 1.106 55 I CA 0.055 61.401 61.300 0.075 0.000 1.411 55 I CB -0.110 37.932 38.000 0.071 0.000 1.082 55 I HN 0.024 nan 8.210 nan 0.000 0.420 56 C N 2.344 121.699 119.300 0.092 0.000 2.281 56 C HA 0.451 4.913 4.460 0.005 0.000 0.336 56 C C 1.566 176.630 174.990 0.124 0.000 1.217 56 C CA -1.077 58.011 59.018 0.117 0.000 1.730 56 C CB -0.522 27.278 27.740 0.100 0.000 2.338 56 C HN 0.527 nan 8.230 nan 0.000 0.521 57 G N 2.391 111.276 108.800 0.142 0.000 2.519 57 G HA2 -0.055 3.908 3.960 0.005 0.000 0.161 57 G HA3 -0.055 3.908 3.960 0.005 0.000 0.161 57 G C 0.756 175.730 174.900 0.123 0.000 1.671 57 G CA 0.296 45.466 45.100 0.117 0.000 1.028 57 G HN 0.735 nan 8.290 nan 0.000 0.486 58 D N -0.266 120.199 120.400 0.108 0.000 2.349 58 D HA 0.011 4.654 4.640 0.005 0.000 0.224 58 D C 1.656 178.048 176.300 0.153 0.000 1.029 58 D CA 0.001 54.056 54.000 0.090 0.000 0.879 58 D CB 0.033 40.859 40.800 0.045 0.000 0.906 58 D HN 0.326 nan 8.370 nan 0.000 0.528 59 F N 0.827 120.782 119.950 0.008 0.000 2.234 59 F HA -0.120 4.409 4.527 0.004 0.000 0.299 59 F C 1.963 177.735 175.800 -0.047 0.000 1.087 59 F CA 0.383 58.383 58.000 0.000 0.000 1.340 59 F CB 0.285 39.323 39.000 0.063 0.000 1.031 59 F HN -0.080 nan 8.300 nan 0.000 0.500 60 L N 0.311 121.630 121.223 0.159 0.000 2.156 60 L HA -0.182 4.160 4.340 0.005 0.000 0.208 60 L C 2.014 178.867 176.870 -0.028 0.000 1.095 60 L CA 0.990 55.882 54.840 0.087 0.000 0.770 60 L CB -0.418 41.717 42.059 0.127 0.000 0.914 60 L HN -0.005 nan 8.230 nan 0.000 0.439 61 K N 0.687 121.080 120.400 -0.012 0.000 2.589 61 K HA -0.208 4.115 4.320 0.005 0.000 0.195 61 K C 1.583 178.105 176.600 -0.129 0.000 1.042 61 K CA 1.054 57.317 56.287 -0.040 0.000 0.940 61 K CB -0.077 32.417 32.500 -0.010 0.000 0.776 61 K HN 0.482 nan 8.250 nan 0.000 0.487 62 K N -0.459 119.747 120.400 -0.323 0.000 2.367 62 K HA 0.061 4.384 4.320 0.005 0.000 0.194 62 K C -0.131 176.169 176.600 -0.500 0.000 1.027 62 K CA 0.040 56.064 56.287 -0.438 0.000 1.075 62 K CB 0.311 32.476 32.500 -0.558 0.000 0.845 62 K HN -0.092 nan 8.250 nan 0.000 0.529 63 F N 2.715 122.650 119.950 -0.025 0.000 2.334 63 F HA 0.173 4.702 4.527 0.004 0.000 0.367 63 F C 1.223 177.009 175.800 -0.024 0.000 1.115 63 F CA -1.133 56.839 58.000 -0.046 0.000 1.116 63 F CB 1.720 40.676 39.000 -0.073 0.000 1.230 63 F HN 0.051 nan 8.300 nan 0.000 0.484 64 S N 1.387 117.166 115.700 0.130 0.000 2.507 64 S HA -0.158 4.315 4.470 0.005 0.000 0.235 64 S C 1.582 176.228 174.600 0.076 0.000 0.988 64 S CA 0.673 58.919 58.200 0.077 0.000 0.944 64 S CB -0.613 62.615 63.200 0.047 0.000 0.762 64 S HN 0.624 nan 8.310 nan 0.000 0.526 65 I N 2.300 122.923 120.570 0.089 0.000 3.001 65 I HA 0.006 4.178 4.170 0.005 0.000 0.268 65 I C 2.324 178.474 176.117 0.056 0.000 1.267 65 I CA 0.500 61.833 61.300 0.056 0.000 1.472 65 I CB -1.007 37.012 38.000 0.032 0.000 1.089 65 I HN 0.326 nan 8.210 nan 0.000 0.468 66 R N 0.967 121.515 120.500 0.080 0.000 2.152 66 R HA -0.065 4.278 4.340 0.005 0.000 0.232 66 R C 1.193 177.526 176.300 0.055 0.000 1.117 66 R CA 1.098 57.241 56.100 0.072 0.000 0.981 66 R CB -0.687 29.669 30.300 0.093 0.000 0.870 66 R HN 0.313 nan 8.270 nan 0.000 0.451 67 E N 1.088 121.317 120.200 0.050 0.000 2.481 67 E HA -0.046 4.306 4.350 0.005 0.000 0.195 67 E C 1.129 177.750 176.600 0.034 0.000 1.047 67 E CA 1.385 57.809 56.400 0.039 0.000 0.867 67 E CB 0.659 30.380 29.700 0.034 0.000 0.858 67 E HN 0.631 nan 8.360 nan 0.000 0.513 68 T N -3.130 111.444 114.554 0.034 0.000 3.043 68 T HA 0.284 4.637 4.350 0.005 0.000 0.272 68 T C 0.661 175.378 174.700 0.028 0.000 0.990 68 T CA -0.276 61.841 62.100 0.028 0.000 0.897 68 T CB 0.095 68.978 68.868 0.025 0.000 1.111 68 T HN -0.122 nan 8.240 nan 0.000 0.529 69 L N 1.598 122.840 121.223 0.032 0.000 2.325 69 L HA 0.469 4.812 4.340 0.005 0.000 0.278 69 L C -1.636 175.258 176.870 0.040 0.000 1.023 69 L CA -2.493 52.366 54.840 0.031 0.000 0.811 69 L CB 1.774 43.849 42.059 0.026 0.000 1.249 69 L HN -0.142 nan 8.230 nan 0.000 0.431 70 P HA 0.013 nan 4.420 nan 0.000 0.219 70 P C 0.595 177.940 177.300 0.075 0.000 1.150 70 P CA 0.660 63.795 63.100 0.058 0.000 0.814 70 P CB 0.396 32.131 31.700 0.059 0.000 0.787 71 G N -1.999 106.845 108.800 0.073 0.000 2.439 71 G HA2 0.207 4.170 3.960 0.005 0.000 0.186 71 G HA3 0.207 4.170 3.960 0.005 0.000 0.186 71 G C -2.061 172.887 174.900 0.080 0.000 1.260 71 G CA -0.756 44.399 45.100 0.092 0.000 1.020 71 G HN 0.066 nan 8.290 nan 0.000 0.470 72 L N 0.052 121.344 121.223 0.115 0.000 2.410 72 L HA 0.630 4.973 4.340 0.005 0.000 0.270 72 L C -1.343 175.576 176.870 0.081 0.000 0.983 72 L CA -0.647 54.199 54.840 0.008 0.000 0.822 72 L CB 2.546 44.539 42.059 -0.111 0.000 1.285 72 L HN 0.511 nan 8.230 nan 0.000 0.409 73 F N 3.683 123.525 119.950 -0.180 0.000 2.313 73 F HA 0.497 5.027 4.527 0.005 0.000 0.369 73 F C -0.735 174.964 175.800 -0.167 0.000 1.109 73 F CA -0.497 57.438 58.000 -0.108 0.000 1.132 73 F CB 0.321 39.241 39.000 -0.133 0.000 1.291 73 F HN 0.120 nan 8.300 nan 0.000 0.496 74 F N 6.308 126.071 119.950 -0.312 0.000 2.411 74 F HA 0.341 4.871 4.527 0.004 0.000 0.350 74 F C 0.199 175.802 175.800 -0.330 0.000 1.114 74 F CA -0.902 56.967 58.000 -0.217 0.000 1.135 74 F CB 0.551 39.468 39.000 -0.138 0.000 1.120 74 F HN 0.120 nan 8.300 nan 0.000 0.495 75 I N 3.485 124.050 120.570 -0.009 0.000 2.416 75 I HA 0.032 4.204 4.170 0.005 0.000 0.288 75 I C 0.404 176.528 176.117 0.012 0.000 1.051 75 I CA -0.250 61.036 61.300 -0.023 0.000 1.375 75 I CB 0.688 38.719 38.000 0.051 0.000 1.407 75 I HN 0.501 nan 8.210 nan 0.000 0.516 76 D N 4.557 124.947 120.400 -0.017 0.000 2.856 76 D HA 0.052 4.695 4.640 0.005 0.000 0.242 76 D C 0.194 176.503 176.300 0.016 0.000 1.226 76 D CA 0.441 54.441 54.000 -0.001 0.000 0.855 76 D CB -0.047 40.748 40.800 -0.009 0.000 1.065 76 D HN 0.400 nan 8.370 nan 0.000 0.462 77 T N 2.083 116.654 114.554 0.028 0.000 3.401 77 T HA 0.210 4.563 4.350 0.005 0.000 0.341 77 T C -2.346 172.375 174.700 0.034 0.000 1.674 77 T CA -1.277 60.842 62.100 0.031 0.000 1.600 77 T CB 1.333 70.223 68.868 0.037 0.000 0.974 77 T HN 0.074 nan 8.240 nan 0.000 0.672 78 P HA 0.353 nan 4.420 nan 0.000 0.266 78 P C 0.165 177.465 177.300 0.002 0.000 1.193 78 P CA 0.230 63.332 63.100 0.004 0.000 0.770 78 P CB 0.996 32.690 31.700 -0.011 0.000 0.836 83 F N 0.047 119.946 119.950 -0.085 0.000 2.619 83 F HA -0.374 4.156 4.527 0.005 0.000 0.604 83 F C 1.588 177.279 175.800 -0.181 0.000 0.498 83 F CA 3.340 61.254 58.000 -0.143 0.000 0.749 83 F CB -1.320 37.559 39.000 -0.201 0.000 1.621 83 F HN 0.452 nan 8.300 nan 0.000 0.256 84 T N -1.142 113.423 114.554 0.018 0.000 2.904 84 T HA -0.082 4.271 4.350 0.005 0.000 0.267 84 T C 1.646 176.308 174.700 -0.064 0.000 1.059 84 T CA 2.241 64.319 62.100 -0.036 0.000 1.137 84 T CB -0.379 68.516 68.868 0.045 0.000 0.879 84 T HN 0.552 nan 8.240 nan 0.000 0.467 85 T N 1.672 116.200 114.554 -0.044 0.000 2.985 85 T HA 0.205 4.557 4.350 0.005 0.000 0.266 85 T C 0.439 175.092 174.700 -0.078 0.000 1.076 85 T CA 0.111 62.192 62.100 -0.032 0.000 1.135 85 T CB -0.215 68.653 68.868 0.001 0.000 0.890 85 T HN 0.208 nan 8.240 nan 0.000 0.480 86 L N 4.425 125.552 121.223 -0.160 0.000 2.401 86 L HA 0.375 4.718 4.340 0.005 0.000 0.283 86 L C -0.215 176.477 176.870 -0.297 0.000 1.151 86 L CA -0.224 54.494 54.840 -0.203 0.000 0.942 86 L CB -0.838 41.073 42.059 -0.247 0.000 1.283 86 L HN 0.132 nan 8.230 nan 0.000 0.442 87 R N 3.517 123.917 120.500 -0.167 0.000 2.668 87 R HA 0.765 5.108 4.340 0.005 0.000 0.272 87 R C -1.129 175.110 176.300 -0.102 0.000 1.019 87 R CA -0.992 55.023 56.100 -0.142 0.000 0.894 87 R CB 1.123 31.390 30.300 -0.055 0.000 1.228 87 R HN 0.398 nan 8.270 nan 0.000 0.460 88 K N -0.669 119.650 120.400 -0.134 0.000 2.279 88 K HA 0.777 5.100 4.320 0.005 0.000 0.238 88 K C -0.413 176.151 176.600 -0.060 0.000 1.084 88 K CA -1.181 55.037 56.287 -0.115 0.000 0.885 88 K CB 0.576 32.856 32.500 -0.366 0.000 1.319 88 K HN 0.626 nan 8.250 nan 0.000 0.494 89 R N 0.193 120.680 120.500 -0.021 0.000 2.538 89 R HA 0.291 4.634 4.340 0.005 0.000 0.282 89 R C 1.210 177.482 176.300 -0.047 0.000 1.009 89 R CA 0.993 57.081 56.100 -0.019 0.000 1.063 89 R CB -1.678 28.625 30.300 0.004 0.000 0.945 89 R HN 1.153 nan 8.270 nan 0.000 0.414 90 G N -0.376 108.392 108.800 -0.054 0.000 2.299 90 G HA2 0.132 4.095 3.960 0.005 0.000 0.237 90 G HA3 0.132 4.095 3.960 0.005 0.000 0.237 90 G C 1.008 175.844 174.900 -0.107 0.000 1.027 90 G CA 1.038 46.092 45.100 -0.075 0.000 0.619 90 G HN 2.366 nan 8.290 nan 0.000 0.513 91 G N -0.505 108.253 108.800 -0.070 0.000 2.579 91 G HA2 0.575 4.537 3.960 0.005 0.000 0.080 91 G HA3 0.575 4.537 3.960 0.005 0.000 0.080 91 G C 0.052 175.032 174.900 0.134 0.000 1.040 91 G CA 1.137 46.233 45.100 -0.007 0.000 1.118 91 G HN 1.908 nan 8.290 nan 0.000 0.485 92 A N -0.194 122.757 122.820 0.218 0.000 2.388 92 A HA 0.626 4.948 4.320 0.005 0.000 0.257 92 A C 1.071 178.517 177.584 -0.231 0.000 1.095 92 A CA 0.188 52.132 52.037 -0.154 0.000 0.791 92 A CB 1.062 19.944 19.000 -0.196 0.000 1.029 92 A HN 1.487 nan 8.150 nan 0.000 0.489 93 L N 2.415 123.434 121.223 -0.339 0.000 2.375 93 L HA 0.308 4.650 4.340 0.005 0.000 0.215 93 L C 1.438 178.163 176.870 -0.241 0.000 1.108 93 L CA 1.413 56.059 54.840 -0.323 0.000 0.830 93 L CB -0.909 40.979 42.059 -0.284 0.000 0.959 93 L HN 0.712 nan 8.230 nan 0.000 0.457 94 A N -0.266 122.412 122.820 -0.236 0.000 2.440 94 A HA 0.190 4.513 4.320 0.005 0.000 0.251 94 A C 0.774 178.329 177.584 -0.048 0.000 1.089 94 A CA -0.030 51.950 52.037 -0.095 0.000 0.779 94 A CB -0.016 18.992 19.000 0.013 0.000 1.022 94 A HN 0.410 nan 8.150 nan 0.000 0.492 95 D N 1.174 121.550 120.400 -0.040 0.000 2.240 95 D HA 0.158 4.801 4.640 0.005 0.000 0.206 95 D C 0.431 176.725 176.300 -0.010 0.000 0.963 95 D CA 1.112 55.093 54.000 -0.031 0.000 0.863 95 D CB 0.162 40.938 40.800 -0.039 0.000 0.973 95 D HN 0.496 nan 8.370 nan 0.000 0.501 96 L N -0.764 120.456 121.223 -0.005 0.000 2.322 96 L HA 0.724 5.067 4.340 0.005 0.000 0.252 96 L C -1.085 175.806 176.870 0.034 0.000 1.055 96 L CA -1.018 53.824 54.840 0.003 0.000 0.849 96 L CB 2.426 44.462 42.059 -0.037 0.000 1.446 96 L HN -0.198 nan 8.230 nan 0.000 0.416 97 A N 0.916 123.766 122.820 0.050 0.000 2.594 97 A HA 0.759 5.082 4.320 0.005 0.000 0.296 97 A C -1.625 175.999 177.584 0.066 0.000 1.061 97 A CA -0.368 51.696 52.037 0.045 0.000 0.689 97 A CB 1.404 20.396 19.000 -0.012 0.000 1.280 97 A HN 0.532 nan 8.150 nan 0.000 0.406 98 I N 1.915 122.506 120.570 0.035 0.000 2.377 98 I HA 0.395 4.568 4.170 0.005 0.000 0.293 98 I C -0.522 175.575 176.117 -0.032 0.000 0.987 98 I CA -0.547 60.776 61.300 0.039 0.000 1.185 98 I CB 1.686 39.719 38.000 0.054 0.000 1.341 98 I HN 0.605 nan 8.210 nan 0.000 0.455 99 L N 7.617 128.826 121.223 -0.024 0.000 2.280 99 L HA 0.542 4.885 4.340 0.005 0.000 0.287 99 L C -0.592 176.221 176.870 -0.095 0.000 1.023 99 L CA -0.577 54.183 54.840 -0.133 0.000 0.819 99 L CB 0.907 42.856 42.059 -0.184 0.000 1.212 99 L HN 0.544 nan 8.230 nan 0.000 0.420 100 I N 5.747 126.248 120.570 -0.115 0.000 2.352 100 I HA 0.281 4.454 4.170 0.005 0.000 0.290 100 I C -0.318 175.724 176.117 -0.125 0.000 1.036 100 I CA -0.381 60.859 61.300 -0.099 0.000 1.336 100 I CB 1.537 39.485 38.000 -0.087 0.000 1.407 100 I HN 0.303 nan 8.210 nan 0.000 0.497 101 V N 5.207 125.057 119.914 -0.106 0.000 2.823 101 V HA 0.266 4.389 4.120 0.005 0.000 0.312 101 V C -0.226 175.820 176.094 -0.079 0.000 1.072 101 V CA -0.798 61.436 62.300 -0.110 0.000 0.937 101 V CB 2.393 34.170 31.823 -0.077 0.000 1.013 101 V HN 0.632 nan 8.190 nan 0.000 0.430 102 D N 2.539 122.897 120.400 -0.070 0.000 2.295 102 D HA 0.177 4.819 4.640 0.005 0.000 0.248 102 D C 0.833 177.112 176.300 -0.036 0.000 1.154 102 D CA -0.075 53.892 54.000 -0.055 0.000 0.857 102 D CB 1.617 42.390 40.800 -0.044 0.000 1.117 102 D HN 0.583 nan 8.370 nan 0.000 0.468 103 I N 4.103 124.644 120.570 -0.048 0.000 2.830 103 I HA -0.191 3.982 4.170 0.005 0.000 0.263 103 I C 1.210 177.322 176.117 -0.008 0.000 1.230 103 I CA 0.481 61.761 61.300 -0.034 0.000 1.480 103 I CB 0.180 38.141 38.000 -0.064 0.000 1.095 103 I HN 0.327 nan 8.210 nan 0.000 0.455 104 N N 0.337 119.032 118.700 -0.009 0.000 2.368 104 N HA -0.069 4.674 4.740 0.005 0.000 0.178 104 N C 1.484 177.007 175.510 0.021 0.000 1.021 104 N CA 0.709 53.766 53.050 0.011 0.000 0.875 104 N CB -0.059 38.432 38.487 0.007 0.000 1.020 104 N HN 0.295 nan 8.380 nan 0.000 0.433 105 E N 0.955 121.163 120.200 0.012 0.000 2.358 105 E HA 0.077 4.429 4.350 0.005 0.000 0.195 105 E C 1.122 177.746 176.600 0.040 0.000 1.010 105 E CA 0.221 56.633 56.400 0.020 0.000 0.856 105 E CB -0.076 29.626 29.700 0.005 0.000 0.795 105 E HN 0.330 nan 8.360 nan 0.000 0.504 106 G N 1.092 109.919 108.800 0.046 0.000 2.697 106 G HA2 -0.322 3.641 3.960 0.005 0.000 0.240 106 G HA3 -0.322 3.641 3.960 0.005 0.000 0.240 106 G C 0.011 174.992 174.900 0.134 0.000 1.346 106 G CA -0.164 44.993 45.100 0.096 0.000 0.887 106 G HN 0.183 nan 8.290 nan 0.000 0.569 107 F N 1.117 121.056 119.950 -0.020 0.000 2.646 107 F HA 0.472 5.001 4.527 0.004 0.000 0.321 107 F C 1.329 177.120 175.800 -0.015 0.000 1.241 107 F CA 1.125 59.109 58.000 -0.026 0.000 1.365 107 F CB 0.546 39.532 39.000 -0.024 0.000 1.143 107 F HN 0.622 nan 8.300 nan 0.000 0.601 108 K N 0.530 120.882 120.400 -0.081 0.000 2.544 108 K HA 0.270 4.593 4.320 0.005 0.000 0.282 108 K C -2.153 174.426 176.600 -0.036 0.000 1.020 108 K CA -1.045 55.221 56.287 -0.034 0.000 0.830 108 K CB 0.197 32.647 32.500 -0.085 0.000 1.521 108 K HN 0.049 nan 8.250 nan 0.000 0.376 109 P HA 0.087 nan 4.420 nan 0.000 0.215 109 P C 0.838 178.186 177.300 0.080 0.000 1.160 109 P CA 1.185 64.370 63.100 0.141 0.000 0.869 109 P CB 0.396 32.191 31.700 0.159 0.000 0.782 110 Q N -0.892 118.905 119.800 -0.005 0.000 2.368 110 Q HA -0.099 4.244 4.340 0.005 0.000 0.210 110 Q C 1.491 177.384 176.000 -0.178 0.000 0.982 110 Q CA 1.456 57.229 55.803 -0.050 0.000 0.884 110 Q CB -0.670 28.029 28.738 -0.064 0.000 0.933 110 Q HN 0.308 nan 8.270 nan 0.000 0.460 111 T N -0.211 114.146 114.554 -0.328 0.000 2.978 111 T HA -0.108 4.245 4.350 0.005 0.000 0.262 111 T C 1.612 176.000 174.700 -0.519 0.000 1.063 111 T CA 0.647 62.389 62.100 -0.595 0.000 1.140 111 T CB 0.042 68.195 68.868 -1.192 0.000 0.886 111 T HN 0.271 nan 8.240 nan 0.000 0.470 112 Q N 0.422 120.018 119.800 -0.341 0.000 2.187 112 Q HA -0.069 4.274 4.340 0.005 0.000 0.199 112 Q C 2.267 178.101 176.000 -0.276 0.000 0.957 112 Q CA 0.937 56.586 55.803 -0.256 0.000 0.857 112 Q CB 0.091 28.559 28.738 -0.450 0.000 0.929 112 Q HN 0.420 nan 8.270 nan 0.000 0.453 113 E N 0.219 120.360 120.200 -0.098 0.000 2.072 113 E HA -0.146 4.207 4.350 0.005 0.000 0.191 113 E C 1.603 178.135 176.600 -0.113 0.000 0.985 113 E CA 1.468 57.903 56.400 0.059 0.000 0.801 113 E CB -0.176 29.618 29.700 0.157 0.000 0.750 113 E HN 0.395 nan 8.360 nan 0.000 0.452 114 A N 0.547 123.235 122.820 -0.221 0.000 1.873 114 A HA -0.085 4.237 4.320 0.005 0.000 0.215 114 A C 2.329 179.640 177.584 -0.454 0.000 1.186 114 A CA 1.222 53.043 52.037 -0.359 0.000 0.616 114 A CB -0.768 17.997 19.000 -0.392 0.000 0.823 114 A HN 0.353 nan 8.150 nan 0.000 0.442 115 L N -0.311 120.660 121.223 -0.420 0.000 2.012 115 L HA -0.235 4.108 4.340 0.005 0.000 0.210 115 L C 2.563 179.296 176.870 -0.228 0.000 1.073 115 L CA 1.442 56.006 54.840 -0.461 0.000 0.748 115 L CB -0.571 41.303 42.059 -0.308 0.000 0.891 115 L HN 0.467 nan 8.230 nan 0.000 0.431 116 N N 0.359 118.985 118.700 -0.124 0.000 2.061 116 N HA -0.220 4.522 4.740 0.005 0.000 0.193 116 N C 1.845 177.346 175.510 -0.016 0.000 1.030 116 N CA 1.732 54.770 53.050 -0.019 0.000 0.856 116 N CB -0.185 38.295 38.487 -0.011 0.000 1.023 116 N HN 0.316 nan 8.380 nan 0.000 0.424 117 I N 0.943 121.450 120.570 -0.104 0.000 2.315 117 I HA -0.221 3.952 4.170 0.005 0.000 0.248 117 I C 2.180 178.214 176.117 -0.139 0.000 1.117 117 I CA 0.585 61.829 61.300 -0.093 0.000 1.404 117 I CB -0.110 37.741 38.000 -0.249 0.000 1.071 117 I HN 0.097 nan 8.210 nan 0.000 0.419 118 L N 0.583 121.593 121.223 -0.354 0.000 2.056 118 L HA -0.137 4.206 4.340 0.005 0.000 0.207 118 L C 1.755 178.610 176.870 -0.024 0.000 1.078 118 L CA 0.778 55.391 54.840 -0.378 0.000 0.749 118 L CB -0.510 41.041 42.059 -0.846 0.000 0.901 118 L HN 0.337 nan 8.230 nan 0.000 0.433 122 R N 0.807 121.414 120.500 0.179 0.000 3.770 122 R HA -0.166 4.177 4.340 0.005 0.000 0.305 122 R C 0.139 176.476 176.300 0.063 0.000 1.184 122 R CA 1.138 57.296 56.100 0.097 0.000 0.823 122 R CB -1.517 28.808 30.300 0.041 0.000 1.285 122 R HN 0.289 nan 8.270 nan 0.000 0.499 123 T N 0.854 115.480 114.554 0.121 0.000 2.761 123 T HA 0.392 4.745 4.350 0.005 0.000 0.296 123 T C -2.259 172.483 174.700 0.069 0.000 0.934 123 T CA -1.625 60.523 62.100 0.080 0.000 1.091 123 T CB 1.012 69.984 68.868 0.172 0.000 0.896 123 T HN -0.066 nan 8.240 nan 0.000 0.515 124 P HA 0.275 nan 4.420 nan 0.000 0.265 124 P C -0.908 176.412 177.300 0.033 0.000 1.193 124 P CA -0.045 62.923 63.100 -0.221 0.000 0.765 124 P CB 0.052 31.474 31.700 -0.462 0.000 0.823 125 F N 1.198 121.054 119.950 -0.156 0.000 2.685 125 F HA 0.789 5.318 4.527 0.004 0.000 0.315 125 F C -1.830 173.890 175.800 -0.134 0.000 1.126 125 F CA -1.366 56.551 58.000 -0.139 0.000 0.950 125 F CB 0.724 39.620 39.000 -0.174 0.000 1.360 125 F HN 0.134 nan 8.300 nan 0.000 0.469 126 V N 1.479 121.387 119.914 -0.011 0.000 3.001 126 V HA 0.760 4.883 4.120 0.005 0.000 0.314 126 V C -1.306 174.823 176.094 0.057 0.000 1.099 126 V CA -0.921 61.323 62.300 -0.092 0.000 0.989 126 V CB 2.514 34.307 31.823 -0.049 0.000 1.040 126 V HN 0.804 nan 8.190 nan 0.000 0.434 127 V N 3.782 123.697 119.914 0.001 0.000 2.417 127 V HA 0.717 4.840 4.120 0.005 0.000 0.291 127 V C 0.265 176.340 176.094 -0.031 0.000 1.024 127 V CA -0.415 61.898 62.300 0.022 0.000 0.861 127 V CB 1.549 33.387 31.823 0.024 0.000 0.985 127 V HN 1.001 nan 8.190 nan 0.000 0.436 128 A N 4.349 127.144 122.820 -0.042 0.000 2.280 128 A HA 0.763 5.085 4.320 0.005 0.000 0.320 128 A C 0.443 177.976 177.584 -0.084 0.000 1.366 128 A CA -0.268 51.726 52.037 -0.071 0.000 0.938 128 A CB 0.558 19.521 19.000 -0.062 0.000 1.157 128 A HN 1.219 nan 8.150 nan 0.000 0.536 129 A N 3.864 126.619 122.820 -0.108 0.000 2.666 129 A HA 0.312 4.635 4.320 0.005 0.000 0.312 129 A C 0.485 177.996 177.584 -0.122 0.000 1.471 129 A CA -0.421 51.552 52.037 -0.107 0.000 1.134 129 A CB -0.557 18.367 19.000 -0.126 0.000 1.129 129 A HN 0.935 nan 8.150 nan 0.000 0.539 130 N N 1.419 120.057 118.700 -0.104 0.000 2.399 130 N HA 0.148 4.891 4.740 0.005 0.000 0.250 130 N C -0.246 175.194 175.510 -0.117 0.000 1.272 130 N CA -0.240 52.745 53.050 -0.108 0.000 0.928 130 N CB 0.170 38.603 38.487 -0.090 0.000 1.158 130 N HN 0.560 nan 8.380 nan 0.000 0.463 131 K N 0.616 120.938 120.400 -0.129 0.000 3.161 131 K HA -0.138 4.185 4.320 0.005 0.000 0.270 131 K C 1.010 177.483 176.600 -0.213 0.000 1.115 131 K CA 0.437 56.641 56.287 -0.139 0.000 0.789 131 K CB -1.757 30.688 32.500 -0.092 0.000 1.256 131 K HN 0.583 nan 8.250 nan 0.000 0.492 132 I N -1.805 118.568 120.570 -0.329 0.000 2.676 132 I HA -0.166 4.006 4.170 0.005 0.000 0.259 132 I C 1.837 177.408 176.117 -0.911 0.000 1.194 132 I CA 1.350 62.295 61.300 -0.591 0.000 1.473 132 I CB -0.277 37.270 38.000 -0.755 0.000 1.096 132 I HN 0.154 nan 8.210 nan 0.000 0.443 133 D N 2.031 122.051 120.400 -0.634 0.000 2.310 133 D HA -0.208 4.435 4.640 0.005 0.000 0.212 133 D C 1.770 177.991 176.300 -0.133 0.000 0.965 133 D CA 0.794 54.539 54.000 -0.424 0.000 0.879 133 D CB -0.414 40.323 40.800 -0.105 0.000 0.921 133 D HN 0.517 nan 8.370 nan 0.000 0.510 134 R N 0.154 120.576 120.500 -0.131 0.000 2.317 134 R HA 0.286 4.628 4.340 0.005 0.000 0.208 134 R C 0.611 176.934 176.300 0.038 0.000 0.914 134 R CA -0.170 55.919 56.100 -0.019 0.000 1.060 134 R CB 0.395 30.681 30.300 -0.024 0.000 1.015 134 R HN 0.230 nan 8.270 nan 0.000 0.498 135 I N 1.639 122.233 120.570 0.040 0.000 2.496 135 I HA -0.034 4.139 4.170 0.005 0.000 0.285 135 I C 0.987 177.251 176.117 0.244 0.000 1.080 135 I CA -0.365 61.025 61.300 0.151 0.000 1.404 135 I CB 0.401 38.512 38.000 0.184 0.000 1.403 135 I HN 0.143 nan 8.210 nan 0.000 0.539 136 H N 6.286 125.440 119.070 0.140 0.000 3.192 136 H HA -0.075 4.486 4.556 0.008 0.000 0.295 136 H C 1.130 176.550 175.328 0.153 0.000 0.943 136 H CA 1.508 57.633 56.048 0.127 0.000 1.416 136 H CB 0.402 30.219 29.762 0.091 0.000 1.434 136 H HN 0.949 nan 8.280 nan 0.000 0.565 137 G N 4.856 113.486 108.800 -0.284 0.000 2.176 137 G HA2 -0.262 3.700 3.960 0.005 0.000 0.253 137 G HA3 -0.262 3.700 3.960 0.005 0.000 0.253 137 G C 0.249 175.162 174.900 0.023 0.000 0.979 137 G CA 0.066 45.066 45.100 -0.165 0.000 0.641 137 G HN 0.689 nan 8.290 nan 0.000 0.530 138 W N 2.097 123.376 121.300 -0.036 0.000 2.216 138 W HA 0.630 5.292 4.660 0.003 0.000 0.326 138 W C 0.038 176.560 176.519 0.006 0.000 1.319 138 W CA -0.060 57.296 57.345 0.019 0.000 1.213 138 W CB 0.411 29.908 29.460 0.062 0.000 1.171 138 W HN 0.109 nan 8.180 nan 0.000 0.557 139 R N 4.507 124.818 120.500 -0.314 0.000 2.360 139 R HA 0.290 4.633 4.340 0.005 0.000 0.318 139 R C -0.350 175.871 176.300 -0.133 0.000 0.950 139 R CA -0.760 55.244 56.100 -0.160 0.000 0.837 139 R CB 1.768 31.956 30.300 -0.186 0.000 1.165 139 R HN 0.193 nan 8.270 nan 0.000 0.458 140 V N 3.579 123.545 119.914 0.087 0.000 2.872 140 V HA -0.044 4.078 4.120 0.005 0.000 0.307 140 V C 0.657 176.677 176.094 -0.123 0.000 1.072 140 V CA 0.449 62.860 62.300 0.184 0.000 1.148 140 V CB 0.458 32.380 31.823 0.166 0.000 0.954 140 V HN 0.781 nan 8.190 nan 0.000 0.490 141 H N 2.695 121.849 119.070 0.139 0.000 2.511 141 H HA 0.195 4.753 4.556 0.004 0.000 0.228 141 H C -0.118 175.275 175.328 0.108 0.000 1.424 141 H CA -0.598 55.498 56.048 0.080 0.000 1.321 141 H CB 0.456 30.243 29.762 0.041 0.000 1.720 141 H HN 0.726 nan 8.280 nan 0.000 0.512 142 E N 0.887 121.179 120.200 0.152 0.000 3.715 142 E HA -0.186 4.167 4.350 0.005 0.000 0.296 142 E C 1.238 177.936 176.600 0.164 0.000 0.773 142 E CA 1.468 57.957 56.400 0.148 0.000 1.017 142 E CB 0.171 29.936 29.700 0.109 0.000 0.914 142 E HN 0.971 nan 8.360 nan 0.000 0.552 143 G N 3.550 112.455 108.800 0.174 0.000 2.244 143 G HA2 -0.341 3.621 3.960 0.005 0.000 0.274 143 G HA3 -0.341 3.621 3.960 0.005 0.000 0.274 143 G C 0.322 175.312 174.900 0.151 0.000 1.002 143 G CA 0.773 45.976 45.100 0.171 0.000 0.740 143 G HN 0.361 nan 8.290 nan 0.000 0.516 144 R N -0.017 120.581 120.500 0.165 0.000 2.500 144 R HA 0.388 4.730 4.340 0.005 0.000 0.275 144 R C -2.314 174.084 176.300 0.163 0.000 1.051 144 R CA -2.137 54.052 56.100 0.148 0.000 1.088 144 R CB 0.276 30.660 30.300 0.139 0.000 1.063 144 R HN 0.059 nan 8.270 nan 0.000 0.511 145 P HA -0.079 nan 4.420 nan 0.000 0.268 145 P C -0.022 177.422 177.300 0.240 0.000 1.208 145 P CA -0.012 63.205 63.100 0.193 0.000 0.777 145 P CB 0.265 32.070 31.700 0.176 0.000 0.875 149 T N 1.407 115.883 114.554 -0.130 0.000 2.788 149 T HA -0.086 4.267 4.350 0.005 0.000 0.268 149 T C 1.378 175.904 174.700 -0.290 0.000 1.044 149 T CA 1.444 63.417 62.100 -0.211 0.000 1.139 149 T CB -0.385 68.553 68.868 0.116 0.000 0.867 149 T HN 0.198 nan 8.240 nan 0.000 0.454 150 F N 2.883 122.570 119.950 -0.439 0.000 2.134 150 F HA -0.132 4.397 4.527 0.004 0.000 0.299 150 F C 2.546 178.138 175.800 -0.346 0.000 1.097 150 F CA 1.419 59.145 58.000 -0.458 0.000 1.264 150 F CB -0.519 37.998 39.000 -0.805 0.000 1.001 150 F HN 0.205 nan 8.300 nan 0.000 0.479 151 S N -0.560 114.992 115.700 -0.248 0.000 2.507 151 S HA -0.103 4.369 4.470 0.005 0.000 0.235 151 S C 1.578 175.985 174.600 -0.322 0.000 0.988 151 S CA 0.639 58.679 58.200 -0.267 0.000 0.944 151 S CB -0.612 62.509 63.200 -0.131 0.000 0.762 151 S HN 0.493 nan 8.310 nan 0.000 0.526 152 K N 0.379 120.540 120.400 -0.399 0.000 2.374 152 K HA 0.209 4.532 4.320 0.005 0.000 0.196 152 K C 0.205 176.581 176.600 -0.373 0.000 1.023 152 K CA -0.009 56.050 56.287 -0.380 0.000 1.103 152 K CB 0.131 32.305 32.500 -0.543 0.000 0.848 152 K HN 0.414 nan 8.250 nan 0.000 0.528 153 Q N 1.333 120.833 119.800 -0.501 0.000 2.317 153 Q HA 0.103 4.446 4.340 0.005 0.000 0.229 153 Q C -0.175 175.618 176.000 -0.346 0.000 0.984 153 Q CA 0.060 55.560 55.803 -0.504 0.000 0.911 153 Q CB 0.576 28.878 28.738 -0.726 0.000 1.217 153 Q HN 0.076 nan 8.270 nan 0.000 0.501 154 D N 0.905 121.159 120.400 -0.243 0.000 2.382 154 D HA 0.038 4.680 4.640 0.005 0.000 0.240 154 D C 1.543 177.751 176.300 -0.153 0.000 1.146 154 D CA -0.016 53.890 54.000 -0.157 0.000 0.897 154 D CB 0.945 41.692 40.800 -0.090 0.000 1.197 154 D HN 0.431 nan 8.370 nan 0.000 0.432 155 I N 0.825 121.327 120.570 -0.113 0.000 2.194 155 I HA -0.335 3.837 4.170 0.005 0.000 0.246 155 I C 2.528 178.621 176.117 -0.041 0.000 1.093 155 I CA 1.219 62.464 61.300 -0.090 0.000 1.355 155 I CB -0.221 37.745 38.000 -0.056 0.000 1.046 155 I HN 0.449 nan 8.210 nan 0.000 0.413 156 Q N 0.588 120.382 119.800 -0.010 0.000 2.297 156 Q HA -0.099 4.244 4.340 0.005 0.000 0.204 156 Q C 2.089 178.132 176.000 0.072 0.000 0.962 156 Q CA 1.379 57.205 55.803 0.038 0.000 0.879 156 Q CB -0.770 27.998 28.738 0.050 0.000 0.947 156 Q HN 0.385 nan 8.270 nan 0.000 0.462 157 V N 1.558 121.499 119.914 0.044 0.000 2.488 157 V HA -0.203 3.920 4.120 0.005 0.000 0.246 157 V C 2.469 178.657 176.094 0.155 0.000 1.046 157 V CA 1.718 64.087 62.300 0.113 0.000 1.053 157 V CB -0.487 31.366 31.823 0.048 0.000 0.679 157 V HN 0.323 nan 8.190 nan 0.000 0.458 158 Q N -0.421 119.367 119.800 -0.021 0.000 2.084 158 Q HA -0.296 4.047 4.340 0.005 0.000 0.202 158 Q C 2.345 178.524 176.000 0.298 0.000 0.978 158 Q CA 1.973 57.745 55.803 -0.051 0.000 0.844 158 Q CB -0.155 28.301 28.738 -0.470 0.000 0.898 158 Q HN 0.585 nan 8.270 nan 0.000 0.426 159 Q N 1.156 121.065 119.800 0.183 0.000 2.124 159 Q HA -0.186 4.156 4.340 0.005 0.000 0.202 159 Q C 1.722 177.855 176.000 0.222 0.000 0.977 159 Q CA 1.640 57.562 55.803 0.199 0.000 0.850 159 Q CB 0.028 28.839 28.738 0.123 0.000 0.901 159 Q HN 0.119 nan 8.270 nan 0.000 0.429 160 K N -0.499 120.031 120.400 0.216 0.000 2.148 160 K HA -0.073 4.249 4.320 0.005 0.000 0.204 160 K C 1.954 178.700 176.600 0.243 0.000 1.050 160 K CA 0.991 57.403 56.287 0.207 0.000 0.942 160 K CB -0.200 32.420 32.500 0.200 0.000 0.724 160 K HN 0.372 nan 8.250 nan 0.000 0.446 161 L N 0.451 121.880 121.223 0.343 0.000 2.056 161 L HA -0.161 4.182 4.340 0.005 0.000 0.207 161 L C 1.419 178.442 176.870 0.256 0.000 1.078 161 L CA 1.676 56.719 54.840 0.338 0.000 0.749 161 L CB -0.235 42.172 42.059 0.581 0.000 0.901 161 L HN 0.174 nan 8.230 nan 0.000 0.433 162 D N -0.565 120.030 120.400 0.324 0.000 2.178 162 D HA -0.151 4.492 4.640 0.005 0.000 0.202 162 D C 2.087 178.576 176.300 0.315 0.000 0.974 162 D CA 1.662 55.835 54.000 0.288 0.000 0.841 162 D CB 0.005 41.049 40.800 0.406 0.000 0.953 162 D HN 0.387 nan 8.370 nan 0.000 0.478 163 T N 0.816 115.527 114.554 0.261 0.000 2.708 163 T HA -0.120 4.233 4.350 0.005 0.000 0.266 163 T C 1.906 176.704 174.700 0.164 0.000 1.037 163 T CA 1.105 63.337 62.100 0.220 0.000 1.146 163 T CB -0.005 68.957 68.868 0.157 0.000 0.865 163 T HN 0.190 nan 8.240 nan 0.000 0.435 164 K N 0.541 121.013 120.400 0.120 0.000 2.097 164 K HA 0.013 4.336 4.320 0.005 0.000 0.205 164 K C 2.318 178.928 176.600 0.017 0.000 1.050 164 K CA 0.663 56.992 56.287 0.069 0.000 0.938 164 K CB -0.370 32.167 32.500 0.061 0.000 0.718 164 K HN 0.113 nan 8.250 nan 0.000 0.442 165 V N 0.608 120.499 119.914 -0.038 0.000 2.261 165 V HA -0.259 3.864 4.120 0.005 0.000 0.246 165 V C 1.781 177.726 176.094 -0.249 0.000 1.047 165 V CA 1.692 63.880 62.300 -0.186 0.000 1.015 165 V CB -0.515 31.119 31.823 -0.316 0.000 0.642 165 V HN 0.261 nan 8.190 nan 0.000 0.446 166 Y N 0.317 120.629 120.300 0.019 0.000 2.403 166 Y HA -0.187 4.366 4.550 0.004 0.000 0.291 166 Y C 2.499 178.401 175.900 0.003 0.000 1.143 166 Y CA 1.432 59.536 58.100 0.008 0.000 1.257 166 Y CB -0.141 38.326 38.460 0.011 0.000 0.984 166 Y HN 0.366 nan 8.280 nan 0.000 0.550 167 E N -0.567 119.691 120.200 0.098 0.000 2.152 167 E HA -0.164 4.188 4.350 0.005 0.000 0.192 167 E C 1.853 178.463 176.600 0.017 0.000 0.983 167 E CA 0.624 57.060 56.400 0.061 0.000 0.818 167 E CB -0.106 29.629 29.700 0.058 0.000 0.758 167 E HN 0.282 nan 8.360 nan 0.000 0.467 168 L N 0.372 121.596 121.223 0.002 0.000 2.044 168 L HA -0.096 4.246 4.340 0.005 0.000 0.205 168 L C 2.120 178.969 176.870 -0.036 0.000 1.075 168 L CA 1.291 56.128 54.840 -0.005 0.000 0.747 168 L CB -0.434 41.630 42.059 0.008 0.000 0.903 168 L HN -0.058 nan 8.230 nan 0.000 0.435 169 V N 0.374 120.269 119.914 -0.032 0.000 2.380 169 V HA -0.270 3.853 4.120 0.005 0.000 0.251 169 V C 2.587 178.704 176.094 0.038 0.000 1.063 169 V CA 1.823 64.126 62.300 0.005 0.000 1.055 169 V CB -1.683 30.158 31.823 0.031 0.000 0.657 169 V HN 0.639 nan 8.190 nan 0.000 0.455 170 G N -0.169 108.648 108.800 0.027 0.000 2.414 170 G HA2 -0.316 3.647 3.960 0.005 0.000 0.215 170 G HA3 -0.316 3.647 3.960 0.005 0.000 0.215 170 G C 1.568 176.455 174.900 -0.022 0.000 1.188 170 G CA 1.113 46.226 45.100 0.022 0.000 0.783 170 G HN 0.465 nan 8.290 nan 0.000 0.537 171 K N 0.071 120.382 120.400 -0.148 0.000 2.063 171 K HA -0.015 4.307 4.320 0.005 0.000 0.208 171 K C 2.329 178.697 176.600 -0.386 0.000 1.048 171 K CA 0.815 56.882 56.287 -0.367 0.000 0.928 171 K CB -0.730 31.348 32.500 -0.705 0.000 0.713 171 K HN 0.195 nan 8.250 nan 0.000 0.442 172 L N 0.487 121.554 121.223 -0.260 0.000 2.079 172 L HA -0.140 4.203 4.340 0.005 0.000 0.210 172 L C 2.263 179.188 176.870 0.091 0.000 1.081 172 L CA 2.024 56.830 54.840 -0.056 0.000 0.752 172 L CB -1.093 40.993 42.059 0.044 0.000 0.896 172 L HN 0.464 nan 8.230 nan 0.000 0.433 173 H N -0.359 118.703 119.070 -0.012 0.000 2.357 173 H HA -0.114 4.444 4.556 0.005 0.000 0.301 173 H C 2.092 177.409 175.328 -0.017 0.000 1.082 173 H CA 1.852 57.903 56.048 0.005 0.000 1.342 173 H CB 0.237 29.997 29.762 -0.003 0.000 1.389 173 H HN 0.424 nan 8.280 nan 0.000 0.511 174 E N -0.228 119.964 120.200 -0.013 0.000 2.153 174 E HA -0.162 4.191 4.350 0.005 0.000 0.194 174 E C 1.521 178.063 176.600 -0.097 0.000 0.988 174 E CA 1.121 57.482 56.400 -0.065 0.000 0.811 174 E CB 0.099 29.767 29.700 -0.054 0.000 0.746 174 E HN 0.439 nan 8.360 nan 0.000 0.466 175 E N -0.871 119.294 120.200 -0.058 0.000 2.489 175 E HA 0.043 4.396 4.350 0.005 0.000 0.193 175 E C 0.789 177.406 176.600 0.028 0.000 1.057 175 E CA 0.537 56.959 56.400 0.037 0.000 0.866 175 E CB 0.551 30.334 29.700 0.139 0.000 0.916 175 E HN 0.353 nan 8.360 nan 0.000 0.500 176 G N -0.373 108.352 108.800 -0.125 0.000 2.159 176 G HA2 -0.242 3.720 3.960 0.005 0.000 0.227 176 G HA3 -0.242 3.720 3.960 0.005 0.000 0.227 176 G C -0.149 174.479 174.900 -0.454 0.000 0.986 176 G CA -0.164 44.742 45.100 -0.324 0.000 0.651 176 G HN 0.155 nan 8.290 nan 0.000 0.523 177 F N 1.325 121.239 119.950 -0.061 0.000 2.467 177 F HA 0.658 5.187 4.527 0.004 0.000 0.336 177 F C 0.297 176.103 175.800 0.009 0.000 1.123 177 F CA -1.216 56.778 58.000 -0.010 0.000 0.964 177 F CB 1.538 40.566 39.000 0.047 0.000 1.136 177 F HN -0.144 nan 8.300 nan 0.000 0.447 178 E N 1.581 121.874 120.200 0.154 0.000 2.319 178 E HA 0.643 4.995 4.350 0.005 0.000 0.268 178 E C -0.353 176.317 176.600 0.115 0.000 1.050 178 E CA -0.338 56.150 56.400 0.148 0.000 0.878 178 E CB 1.731 31.493 29.700 0.103 0.000 1.066 178 E HN 0.638 nan 8.360 nan 0.000 0.406 179 S N 0.350 116.102 115.700 0.086 0.000 2.636 179 S HA 0.647 5.120 4.470 0.005 0.000 0.266 179 S C -0.982 173.631 174.600 0.021 0.000 1.147 179 S CA -0.891 57.329 58.200 0.033 0.000 0.815 179 S CB 2.456 65.668 63.200 0.021 0.000 1.119 179 S HN 0.366 nan 8.310 nan 0.000 0.470 180 E N 0.316 120.506 120.200 -0.015 0.000 2.439 180 E HA 0.473 4.825 4.350 0.005 0.000 0.279 180 E C -1.360 175.189 176.600 -0.085 0.000 1.077 180 E CA -0.670 55.706 56.400 -0.041 0.000 0.849 180 E CB 1.369 31.084 29.700 0.024 0.000 1.408 180 E HN 0.779 nan 8.360 nan 0.000 0.457 181 R N 1.318 121.720 120.500 -0.163 0.000 2.623 181 R HA 0.147 4.490 4.340 0.005 0.000 0.271 181 R C 1.170 177.391 176.300 -0.131 0.000 1.043 181 R CA 0.597 56.583 56.100 -0.189 0.000 1.083 181 R CB 0.049 30.173 30.300 -0.292 0.000 0.974 181 R HN 0.640 nan 8.270 nan 0.000 0.436 182 F N 2.741 122.668 119.950 -0.038 0.000 2.115 182 F HA -0.281 4.249 4.527 0.004 0.000 0.300 182 F C 1.519 177.402 175.800 0.138 0.000 1.092 182 F CA 1.656 59.698 58.000 0.070 0.000 1.245 182 F CB -0.431 38.626 39.000 0.094 0.000 0.995 182 F HN 0.593 nan 8.300 nan 0.000 0.481 183 D N 0.304 120.091 120.400 -1.022 0.000 2.378 183 D HA -0.106 4.537 4.640 0.005 0.000 0.227 183 D C 1.374 177.554 176.300 -0.200 0.000 1.012 183 D CA 0.420 54.094 54.000 -0.544 0.000 0.905 183 D CB -0.483 39.879 40.800 -0.730 0.000 0.895 183 D HN 0.523 nan 8.370 nan 0.000 0.532 184 R N -0.101 120.319 120.500 -0.134 0.000 2.531 184 R HA 0.215 4.558 4.340 0.005 0.000 0.316 184 R C 0.046 176.365 176.300 0.031 0.000 0.955 184 R CA -0.302 55.781 56.100 -0.028 0.000 1.120 184 R CB 1.518 31.812 30.300 -0.010 0.000 1.361 184 R HN -0.012 nan 8.270 nan 0.000 0.534 185 V N 1.709 121.659 119.914 0.061 0.000 2.740 185 V HA 0.017 4.139 4.120 0.005 0.000 0.303 185 V C 0.554 176.717 176.094 0.114 0.000 1.054 185 V CA 0.937 63.299 62.300 0.104 0.000 1.106 185 V CB 1.496 33.424 31.823 0.174 0.000 0.957 185 V HN 0.061 nan 8.190 nan 0.000 0.486 186 T N 3.442 118.055 114.554 0.099 0.000 2.841 186 T HA 0.364 4.716 4.350 0.005 0.000 0.283 186 T C -0.551 174.211 174.700 0.103 0.000 1.000 186 T CA -0.182 61.972 62.100 0.089 0.000 0.977 186 T CB 0.656 69.562 68.868 0.063 0.000 0.979 186 T HN 0.952 nan 8.240 nan 0.000 0.446 187 D N 2.186 122.653 120.400 0.112 0.000 3.763 187 D HA -0.204 4.439 4.640 0.005 0.000 0.232 187 D C 0.238 176.632 176.300 0.157 0.000 1.108 187 D CA 0.383 54.453 54.000 0.117 0.000 1.117 187 D CB -0.908 39.936 40.800 0.073 0.000 0.846 187 D HN 0.524 nan 8.370 nan 0.000 0.405 188 F N 2.358 122.326 119.950 0.029 0.000 2.333 188 F HA 0.014 4.544 4.527 0.004 0.000 0.300 188 F C 2.128 177.941 175.800 0.021 0.000 1.083 188 F CA 1.543 59.560 58.000 0.028 0.000 1.395 188 F CB -0.118 38.900 39.000 0.030 0.000 1.056 188 F HN 0.422 nan 8.300 nan 0.000 0.529 189 A N -0.788 122.087 122.820 0.092 0.000 2.014 189 A HA -0.094 4.229 4.320 0.005 0.000 0.218 189 A C 2.169 179.777 177.584 0.040 0.000 1.163 189 A CA 1.718 53.782 52.037 0.045 0.000 0.652 189 A CB -0.839 18.189 19.000 0.047 0.000 0.808 189 A HN 0.442 nan 8.150 nan 0.000 0.449 190 S N -1.923 113.781 115.700 0.008 0.000 2.520 190 S HA 0.220 4.693 4.470 0.005 0.000 0.219 190 S C 0.599 175.184 174.600 -0.024 0.000 1.028 190 S CA -0.431 57.770 58.200 0.002 0.000 0.921 190 S CB 0.001 63.210 63.200 0.015 0.000 0.844 190 S HN 0.548 nan 8.310 nan 0.000 0.495 191 Q N 1.695 121.467 119.800 -0.048 0.000 2.241 191 Q HA 0.548 4.891 4.340 0.005 0.000 0.254 191 Q C -1.002 174.906 176.000 -0.153 0.000 0.917 191 Q CA -0.621 55.154 55.803 -0.046 0.000 0.919 191 Q CB 2.094 30.828 28.738 -0.006 0.000 1.237 191 Q HN 0.150 nan 8.270 nan 0.000 0.434 192 V N 2.152 121.978 119.914 -0.146 0.000 2.637 192 V HA 0.060 4.183 4.120 0.005 0.000 0.296 192 V C 0.130 176.111 176.094 -0.188 0.000 1.046 192 V CA 0.031 62.152 62.300 -0.298 0.000 1.066 192 V CB 1.417 33.062 31.823 -0.297 0.000 0.968 192 V HN 0.727 nan 8.190 nan 0.000 0.483 193 S N 5.151 120.727 115.700 -0.206 0.000 2.499 193 S HA 0.598 5.071 4.470 0.005 0.000 0.279 193 S C -0.280 174.306 174.600 -0.024 0.000 1.219 193 S CA -0.316 57.862 58.200 -0.036 0.000 1.062 193 S CB 0.570 63.811 63.200 0.068 0.000 0.978 193 S HN 0.493 nan 8.310 nan 0.000 0.489 194 I N 4.018 124.596 120.570 0.013 0.000 2.339 194 I HA 0.381 4.554 4.170 0.005 0.000 0.290 194 I C -0.967 175.165 176.117 0.024 0.000 0.994 194 I CA -0.464 60.822 61.300 -0.025 0.000 1.191 194 I CB 1.099 39.047 38.000 -0.088 0.000 1.343 194 I HN 0.441 nan 8.210 nan 0.000 0.458 195 I N 8.905 129.448 120.570 -0.045 0.000 2.354 195 I HA 0.357 4.530 4.170 0.005 0.000 0.286 195 I C -2.391 173.576 176.117 -0.250 0.000 1.007 195 I CA -1.888 59.343 61.300 -0.116 0.000 1.167 195 I CB 1.065 38.929 38.000 -0.227 0.000 1.320 195 I HN 0.264 nan 8.210 nan 0.000 0.458 196 P HA 0.352 nan 4.420 nan 0.000 0.276 196 P C -0.631 176.513 177.300 -0.260 0.000 1.235 196 P CA -0.074 62.763 63.100 -0.438 0.000 0.772 196 P CB 0.549 31.835 31.700 -0.690 0.000 0.871 197 I N -1.131 119.349 120.570 -0.149 0.000 3.354 197 I HA 0.799 4.972 4.170 0.005 0.000 0.316 197 I C -1.081 174.972 176.117 -0.106 0.000 1.182 197 I CA -1.151 60.104 61.300 -0.075 0.000 0.942 197 I CB 2.450 40.401 38.000 -0.082 0.000 1.299 197 I HN 0.162 nan 8.210 nan 0.000 0.473 198 S N 0.853 116.499 115.700 -0.091 0.000 2.776 198 S HA 0.715 5.188 4.470 0.005 0.000 0.284 198 S C 0.302 174.816 174.600 -0.143 0.000 1.160 198 S CA 0.059 58.189 58.200 -0.116 0.000 1.051 198 S CB 1.538 64.678 63.200 -0.099 0.000 1.037 198 S HN 1.025 nan 8.310 nan 0.000 0.485 199 A N 5.287 128.026 122.820 -0.136 0.000 1.855 199 A HA 0.095 4.417 4.320 0.005 0.000 0.215 199 A C 1.844 179.307 177.584 -0.202 0.000 1.191 199 A CA 1.304 53.243 52.037 -0.163 0.000 0.613 199 A CB -0.913 18.030 19.000 -0.096 0.000 0.829 199 A HN 0.882 nan 8.150 nan 0.000 0.442 200 I N -0.217 120.294 120.570 -0.099 0.000 2.185 200 I HA -0.201 3.971 4.170 0.005 0.000 0.246 200 I C 1.046 177.150 176.117 -0.023 0.000 1.088 200 I CA 1.063 62.348 61.300 -0.025 0.000 1.347 200 I CB -0.529 37.467 38.000 -0.008 0.000 1.041 200 I HN 0.206 nan 8.210 nan 0.000 0.415 201 T N -0.483 114.012 114.554 -0.099 0.000 2.912 201 T HA 0.370 4.722 4.350 0.005 0.000 0.280 201 T C 0.873 175.377 174.700 -0.327 0.000 0.989 201 T CA -0.146 61.919 62.100 -0.057 0.000 0.995 201 T CB 1.607 70.498 68.868 0.039 0.000 1.077 201 T HN 0.316 nan 8.240 nan 0.000 0.531 202 G N 0.494 109.197 108.800 -0.161 0.000 3.314 202 G HA2 0.147 4.110 3.960 0.005 0.000 0.238 202 G HA3 0.147 4.110 3.960 0.005 0.000 0.238 202 G C 0.128 175.018 174.900 -0.017 0.000 1.184 202 G CA -0.228 44.734 45.100 -0.230 0.000 0.806 202 G HN 0.654 nan 8.290 nan 0.000 0.536 203 E N 0.185 120.408 120.200 0.038 0.000 2.351 203 E HA 0.384 4.736 4.350 0.005 0.000 0.266 203 E C 1.326 178.019 176.600 0.155 0.000 1.031 203 E CA 0.598 57.096 56.400 0.162 0.000 0.911 203 E CB 0.689 30.553 29.700 0.274 0.000 0.986 203 E HN 0.239 nan 8.360 nan 0.000 0.446 204 G N 3.375 112.304 108.800 0.215 0.000 2.225 204 G HA2 -0.346 3.617 3.960 0.005 0.000 0.254 204 G HA3 -0.346 3.617 3.960 0.005 0.000 0.254 204 G C 0.932 175.868 174.900 0.061 0.000 0.988 204 G CA 0.292 45.512 45.100 0.200 0.000 0.625 204 G HN 0.615 nan 8.290 nan 0.000 0.527 205 I N 1.662 122.250 120.570 0.031 0.000 2.248 205 I HA -0.135 4.037 4.170 0.005 0.000 0.248 205 I C 0.370 176.496 176.117 0.015 0.000 1.107 205 I CA 1.939 63.238 61.300 -0.002 0.000 1.373 205 I CB -0.813 37.179 38.000 -0.012 0.000 1.055 205 I HN 0.225 nan 8.210 nan 0.000 0.418 206 P HA -0.180 nan 4.420 nan 0.000 0.215 206 P C 1.249 178.560 177.300 0.019 0.000 1.157 206 P CA 1.467 64.608 63.100 0.069 0.000 0.868 206 P CB 0.043 31.817 31.700 0.124 0.000 0.788 207 E N -1.151 119.038 120.200 -0.018 0.000 2.208 207 E HA -0.103 4.250 4.350 0.005 0.000 0.193 207 E C 1.794 178.226 176.600 -0.279 0.000 0.988 207 E CA 0.409 56.685 56.400 -0.206 0.000 0.828 207 E CB -0.912 28.509 29.700 -0.464 0.000 0.763 207 E HN 0.092 nan 8.360 nan 0.000 0.478 208 L N 0.356 121.477 121.223 -0.170 0.000 2.046 208 L HA -0.123 4.220 4.340 0.005 0.000 0.208 208 L C 1.752 178.582 176.870 -0.067 0.000 1.077 208 L CA 1.680 56.448 54.840 -0.120 0.000 0.747 208 L CB -0.246 41.774 42.059 -0.066 0.000 0.896 208 L HN 0.151 nan 8.230 nan 0.000 0.432 209 L N -1.185 120.018 121.223 -0.032 0.000 2.156 209 L HA -0.049 4.294 4.340 0.005 0.000 0.208 209 L C 1.256 178.091 176.870 -0.059 0.000 1.095 209 L CA 0.374 55.223 54.840 0.015 0.000 0.770 209 L CB -0.885 41.210 42.059 0.059 0.000 0.914 209 L HN 0.212 nan 8.230 nan 0.000 0.439 215 L N 1.514 122.776 121.223 0.066 0.000 2.093 215 L HA 0.104 4.447 4.340 0.005 0.000 0.208 215 L C 3.287 180.244 176.870 0.145 0.000 1.085 215 L CA 1.490 56.492 54.840 0.269 0.000 0.755 215 L CB -0.340 41.833 42.059 0.189 0.000 0.904 215 L HN 0.349 nan 8.230 nan 0.000 0.435 216 A N -0.269 122.542 122.820 -0.015 0.000 1.902 216 A HA -0.300 4.023 4.320 0.005 0.000 0.217 216 A C 2.215 179.786 177.584 -0.022 0.000 1.181 216 A CA 1.947 53.977 52.037 -0.010 0.000 0.623 216 A CB -0.546 18.421 19.000 -0.054 0.000 0.818 216 A HN 0.391 nan 8.150 nan 0.000 0.443 217 Q N -0.632 119.101 119.800 -0.113 0.000 2.096 217 Q HA -0.245 4.098 4.340 0.005 0.000 0.204 217 Q C 2.147 178.108 176.000 -0.065 0.000 0.982 217 Q CA 2.397 58.153 55.803 -0.078 0.000 0.850 217 Q CB -0.310 28.359 28.738 -0.114 0.000 0.901 217 Q HN 0.718 nan 8.270 nan 0.000 0.422 218 Q N -1.624 118.117 119.800 -0.099 0.000 2.137 218 Q HA -0.082 4.261 4.340 0.005 0.000 0.198 218 Q C 0.709 176.506 176.000 -0.338 0.000 0.960 218 Q CA 1.606 57.265 55.803 -0.239 0.000 0.847 218 Q CB 0.036 28.595 28.738 -0.297 0.000 0.915 218 Q HN 0.621 nan 8.270 nan 0.000 0.448 219 Y N -1.423 118.902 120.300 0.040 0.000 2.423 219 Y HA 0.350 4.902 4.550 0.004 0.000 0.257 219 Y C -0.236 175.671 175.900 0.012 0.000 1.087 219 Y CA -0.498 57.618 58.100 0.027 0.000 1.258 219 Y CB 0.929 39.404 38.460 0.025 0.000 1.237 219 Y HN -0.126 nan 8.280 nan 0.000 0.517 220 L N 1.766 123.076 121.223 0.145 0.000 2.255 220 L HA 0.446 4.789 4.340 0.005 0.000 0.289 220 L C 0.221 177.119 176.870 0.047 0.000 1.046 220 L CA -0.336 54.553 54.840 0.081 0.000 0.816 220 L CB 0.859 42.950 42.059 0.053 0.000 1.197 220 L HN 0.117 nan 8.230 nan 0.000 0.427 221 R N 0.729 121.254 120.500 0.042 0.000 2.546 221 R HA 0.028 4.371 4.340 0.005 0.000 0.110 221 R C 1.491 177.804 176.300 0.022 0.000 1.422 221 R CA 0.138 56.255 56.100 0.029 0.000 1.204 221 R CB -0.583 29.735 30.300 0.029 0.000 1.036 221 R HN 0.393 nan 8.270 nan 0.000 0.417 222 E N 1.807 122.019 120.200 0.021 0.000 2.273 222 E HA -0.196 4.157 4.350 0.005 0.000 0.198 222 E C 1.551 178.158 176.600 0.013 0.000 1.002 222 E CA 1.777 58.186 56.400 0.016 0.000 0.828 222 E CB -0.229 29.481 29.700 0.016 0.000 0.747 222 E HN 0.407 nan 8.360 nan 0.000 0.491 223 Q N -0.646 119.161 119.800 0.012 0.000 2.224 223 Q HA 0.028 4.371 4.340 0.005 0.000 0.203 223 Q C 2.302 178.301 176.000 -0.003 0.000 0.970 223 Q CA 1.445 57.248 55.803 0.000 0.000 0.865 223 Q CB -0.148 28.587 28.738 -0.004 0.000 0.922 223 Q HN 0.465 nan 8.270 nan 0.000 0.445 224 L N 0.212 121.436 121.223 0.002 0.000 2.567 224 L HA 0.111 4.454 4.340 0.005 0.000 0.225 224 L C 0.890 177.762 176.870 0.002 0.000 1.119 224 L CA -0.124 54.714 54.840 -0.003 0.000 0.871 224 L CB 0.008 42.065 42.059 -0.002 0.000 1.036 224 L HN -0.033 nan 8.230 nan 0.000 0.459 225 K N 3.070 123.474 120.400 0.007 0.000 2.383 225 K HA 0.257 4.580 4.320 0.005 0.000 0.286 225 K C -0.516 176.090 176.600 0.010 0.000 1.051 225 K CA -0.011 56.281 56.287 0.008 0.000 0.974 225 K CB 0.473 32.979 32.500 0.010 0.000 0.968 225 K HN 0.199 nan 8.250 nan 0.000 0.475 226 I N 0.098 120.670 120.570 0.004 0.000 2.957 226 I HA 0.439 4.612 4.170 0.005 0.000 0.310 226 I C -0.627 175.487 176.117 -0.005 0.000 1.063 226 I CA -0.899 60.401 61.300 0.001 0.000 1.033 226 I CB 2.136 40.131 38.000 -0.009 0.000 1.230 226 I HN 0.370 nan 8.210 nan 0.000 0.447 227 E N 2.854 123.047 120.200 -0.011 0.000 2.070 227 E HA 0.100 4.453 4.350 0.005 0.000 0.261 227 E C -0.007 176.580 176.600 -0.022 0.000 0.926 227 E CA -0.199 56.193 56.400 -0.013 0.000 0.760 227 E CB 1.070 30.762 29.700 -0.013 0.000 1.133 227 E HN 0.743 nan 8.360 nan 0.000 0.420 228 E N 2.296 122.485 120.200 -0.018 0.000 2.510 228 E HA -0.194 4.159 4.350 0.005 0.000 0.202 228 E C 0.045 176.632 176.600 -0.022 0.000 1.072 228 E CA 0.840 57.227 56.400 -0.022 0.000 0.883 228 E CB 0.160 29.852 29.700 -0.014 0.000 0.818 228 E HN 0.322 nan 8.360 nan 0.000 0.548 229 D N 0.871 121.258 120.400 -0.022 0.000 2.479 229 D HA 0.006 4.648 4.640 0.005 0.000 0.216 229 D C 0.458 176.742 176.300 -0.026 0.000 1.110 229 D CA 0.353 54.340 54.000 -0.021 0.000 0.841 229 D CB 0.610 41.401 40.800 -0.015 0.000 1.040 229 D HN 0.187 nan 8.370 nan 0.000 0.505 230 S N 1.326 117.007 115.700 -0.031 0.000 2.593 230 S HA 0.318 4.791 4.470 0.005 0.000 0.269 230 S C -2.635 171.936 174.600 -0.048 0.000 1.334 230 S CA -1.072 57.106 58.200 -0.035 0.000 1.015 230 S CB 0.939 64.118 63.200 -0.035 0.000 0.912 230 S HN -0.227 nan 8.310 nan 0.000 0.541 231 P HA 0.224 nan 4.420 nan 0.000 0.263 231 P C -0.429 176.820 177.300 -0.085 0.000 1.195 231 P CA 0.188 63.253 63.100 -0.057 0.000 0.762 231 P CB 0.128 31.799 31.700 -0.049 0.000 0.799 232 A N 4.905 127.667 122.820 -0.097 0.000 2.565 232 A HA 0.074 4.397 4.320 0.005 0.000 0.237 232 A C 0.328 177.789 177.584 -0.204 0.000 1.053 232 A CA 0.385 52.335 52.037 -0.146 0.000 0.755 232 A CB -0.178 18.747 19.000 -0.125 0.000 0.980 232 A HN 0.346 nan 8.150 nan 0.000 0.506 233 R N 1.811 122.106 120.500 -0.343 0.000 2.310 233 R HA 0.610 4.952 4.340 0.005 0.000 0.324 233 R C 0.289 176.061 176.300 -0.879 0.000 0.955 233 R CA 0.215 55.992 56.100 -0.538 0.000 0.830 233 R CB 1.198 31.122 30.300 -0.626 0.000 1.154 233 R HN 0.955 nan 8.270 nan 0.000 0.458 234 G N 0.109 108.605 108.800 -0.507 0.000 2.921 234 G HA2 0.610 4.572 3.960 0.005 0.000 0.291 234 G HA3 0.610 4.572 3.960 0.005 0.000 0.291 234 G C -1.237 173.670 174.900 0.012 0.000 1.370 234 G CA -0.274 44.647 45.100 -0.299 0.000 0.847 234 G HN 0.281 nan 8.290 nan 0.000 0.532 235 T N 0.465 115.079 114.554 0.099 0.000 2.971 235 T HA 0.419 4.772 4.350 0.005 0.000 0.304 235 T C -0.364 174.368 174.700 0.052 0.000 1.038 235 T CA -0.208 61.951 62.100 0.099 0.000 1.007 235 T CB 1.411 70.359 68.868 0.132 0.000 1.055 235 T HN 0.408 nan 8.240 nan 0.000 0.451 236 I N 4.298 124.887 120.570 0.031 0.000 2.452 236 I HA 0.114 4.286 4.170 0.005 0.000 0.287 236 I C 0.902 177.033 176.117 0.023 0.000 1.079 236 I CA -0.147 61.166 61.300 0.021 0.000 1.387 236 I CB 0.891 38.898 38.000 0.011 0.000 1.404 236 I HN 0.619 nan 8.210 nan 0.000 0.522 237 L N 3.446 124.685 121.223 0.027 0.000 2.638 237 L HA 0.511 4.854 4.340 0.005 0.000 0.232 237 L C 0.374 177.258 176.870 0.023 0.000 1.099 237 L CA 0.198 55.053 54.840 0.025 0.000 0.883 237 L CB -0.029 42.050 42.059 0.033 0.000 1.136 237 L HN 0.486 nan 8.230 nan 0.000 0.492 238 E N 0.074 120.286 120.200 0.021 0.000 2.343 238 E HA 0.500 4.853 4.350 0.005 0.000 0.286 238 E C -1.753 174.853 176.600 0.011 0.000 0.915 238 E CA -0.415 55.996 56.400 0.019 0.000 0.784 238 E CB 2.711 32.426 29.700 0.025 0.000 1.251 238 E HN -0.108 nan 8.360 nan 0.000 0.407 239 V N 5.415 125.335 119.914 0.010 0.000 2.304 239 V HA 0.452 4.575 4.120 0.005 0.000 0.278 239 V C -0.529 175.569 176.094 0.007 0.000 1.018 239 V CA -0.412 61.890 62.300 0.005 0.000 0.814 239 V CB 0.743 32.568 31.823 0.004 0.000 1.021 239 V HN 0.580 nan 8.190 nan 0.000 0.440 240 K N 2.347 122.752 120.400 0.007 0.000 2.532 240 K HA 0.727 5.050 4.320 0.005 0.000 0.265 240 K C -0.756 175.853 176.600 0.015 0.000 0.948 240 K CA -0.975 55.321 56.287 0.014 0.000 0.842 240 K CB 2.626 35.140 32.500 0.023 0.000 1.392 240 K HN 0.372 nan 8.250 nan 0.000 0.436 241 E N 0.735 120.946 120.200 0.020 0.000 2.392 241 E HA 0.072 4.424 4.350 0.005 0.000 0.256 241 E C -1.156 175.469 176.600 0.042 0.000 1.145 241 E CA -0.000 56.414 56.400 0.024 0.000 0.929 241 E CB 0.891 30.604 29.700 0.021 0.000 0.998 241 E HN 0.552 nan 8.360 nan 0.000 0.442 242 E N 0.751 120.981 120.200 0.050 0.000 2.321 242 E HA 0.224 4.577 4.350 0.005 0.000 0.281 242 E C -1.607 175.043 176.600 0.083 0.000 0.910 242 E CA -0.541 55.914 56.400 0.091 0.000 0.770 242 E CB 1.496 31.267 29.700 0.117 0.000 1.225 242 E HN 0.428 nan 8.360 nan 0.000 0.417 243 T N 3.100 117.703 114.554 0.083 0.000 2.871 243 T HA 0.382 4.735 4.350 0.005 0.000 0.296 243 T C 1.203 175.945 174.700 0.070 0.000 0.998 243 T CA 1.344 63.480 62.100 0.060 0.000 1.162 243 T CB 0.379 69.273 68.868 0.042 0.000 0.947 243 T HN 0.892 nan 8.240 nan 0.000 0.536 244 G N 2.970 111.799 108.800 0.049 0.000 2.336 244 G HA2 -0.231 3.732 3.960 0.005 0.000 0.233 244 G HA3 -0.231 3.732 3.960 0.005 0.000 0.233 244 G C 0.035 174.961 174.900 0.044 0.000 1.053 244 G CA -0.065 45.064 45.100 0.047 0.000 0.625 244 G HN 0.728 nan 8.290 nan 0.000 0.511 245 L N 1.263 122.516 121.223 0.050 0.000 2.442 245 L HA 0.677 5.020 4.340 0.005 0.000 0.261 245 L C 1.268 178.150 176.870 0.020 0.000 1.000 245 L CA -0.626 54.231 54.840 0.028 0.000 0.882 245 L CB 1.074 43.144 42.059 0.019 0.000 1.207 245 L HN 0.368 nan 8.230 nan 0.000 0.443 249 I N 0.946 121.489 120.570 -0.045 0.000 2.582 249 I HA 0.506 4.679 4.170 0.005 0.000 0.292 249 I C -1.306 174.792 176.117 -0.032 0.000 1.066 249 I CA -0.827 60.456 61.300 -0.028 0.000 1.053 249 I CB 2.157 40.143 38.000 -0.023 0.000 1.241 249 I HN 0.629 nan 8.210 nan 0.000 0.421 250 D N 5.091 125.485 120.400 -0.010 0.000 2.217 250 D HA 0.740 5.383 4.640 0.005 0.000 0.243 250 D C -0.618 175.695 176.300 0.022 0.000 1.054 250 D CA -0.036 53.967 54.000 0.005 0.000 0.838 250 D CB 2.171 42.985 40.800 0.023 0.000 1.162 250 D HN 0.621 nan 8.370 nan 0.000 0.472 251 A N 1.458 124.298 122.820 0.033 0.000 2.527 251 A HA 0.753 5.075 4.320 0.005 0.000 0.293 251 A C -1.235 176.392 177.584 0.072 0.000 1.117 251 A CA -0.640 51.421 52.037 0.040 0.000 0.723 251 A CB 1.534 20.541 19.000 0.012 0.000 1.313 251 A HN 0.312 nan 8.150 nan 0.000 0.411 252 V N 1.944 121.904 119.914 0.076 0.000 2.495 252 V HA 0.419 4.541 4.120 0.005 0.000 0.298 252 V C -0.828 175.279 176.094 0.023 0.000 1.031 252 V CA -0.509 61.845 62.300 0.091 0.000 0.871 252 V CB 1.537 33.444 31.823 0.141 0.000 0.988 252 V HN 0.660 nan 8.190 nan 0.000 0.432 253 I N 5.751 126.286 120.570 -0.059 0.000 2.336 253 I HA 0.294 4.467 4.170 0.005 0.000 0.292 253 I C 0.310 176.341 176.117 -0.144 0.000 0.991 253 I CA -0.198 61.017 61.300 -0.142 0.000 1.227 253 I CB 1.213 39.136 38.000 -0.128 0.000 1.366 253 I HN 0.873 nan 8.210 nan 0.000 0.466 254 Y N 2.054 122.270 120.300 -0.141 0.000 2.444 254 Y HA 0.513 5.066 4.550 0.005 0.000 0.249 254 Y C 0.037 175.865 175.900 -0.120 0.000 1.134 254 Y CA -0.694 57.309 58.100 -0.161 0.000 1.261 254 Y CB 0.524 38.904 38.460 -0.133 0.000 1.143 254 Y HN 0.418 nan 8.280 nan 0.000 0.523 255 D N -0.123 120.143 120.400 -0.224 0.000 2.837 255 D HA 0.449 5.091 4.640 0.005 0.000 0.220 255 D C 0.228 176.429 176.300 -0.165 0.000 1.236 255 D CA 0.648 54.568 54.000 -0.133 0.000 0.838 255 D CB 2.076 42.826 40.800 -0.084 0.000 1.647 255 D HN 0.519 nan 8.370 nan 0.000 0.486 256 G N 1.515 110.256 108.800 -0.097 0.000 2.584 256 G HA2 -0.153 3.810 3.960 0.005 0.000 0.229 256 G HA3 -0.153 3.810 3.960 0.005 0.000 0.229 256 G C -0.771 174.083 174.900 -0.076 0.000 1.320 256 G CA -0.131 44.918 45.100 -0.085 0.000 0.891 256 G HN 0.853 nan 8.290 nan 0.000 0.573 257 I N -0.559 119.971 120.570 -0.067 0.000 2.582 257 I HA 0.722 4.894 4.170 0.005 0.000 0.292 257 I C -0.905 175.180 176.117 -0.053 0.000 1.066 257 I CA -1.214 60.056 61.300 -0.051 0.000 1.053 257 I CB 1.587 39.566 38.000 -0.034 0.000 1.241 257 I HN 0.843 nan 8.210 nan 0.000 0.421 258 L N 7.890 129.085 121.223 -0.046 0.000 2.322 258 L HA 0.625 4.967 4.340 0.005 0.000 0.281 258 L C -1.006 175.846 176.870 -0.030 0.000 1.014 258 L CA -0.042 54.772 54.840 -0.044 0.000 0.815 258 L CB 1.278 43.309 42.059 -0.047 0.000 1.247 258 L HN 0.580 nan 8.230 nan 0.000 0.421 259 R N 3.184 123.667 120.500 -0.028 0.000 2.778 259 R HA 0.364 4.707 4.340 0.005 0.000 0.277 259 R C 0.714 177.001 176.300 -0.021 0.000 0.977 259 R CA -0.618 55.469 56.100 -0.022 0.000 0.950 259 R CB 1.722 32.010 30.300 -0.019 0.000 1.165 259 R HN 0.722 nan 8.270 nan 0.000 0.474 260 K N 0.355 120.744 120.400 -0.018 0.000 2.173 260 K HA -0.189 4.134 4.320 0.005 0.000 0.207 260 K C 0.049 176.638 176.600 -0.018 0.000 1.046 260 K CA 1.774 58.050 56.287 -0.018 0.000 0.929 260 K CB 0.085 32.577 32.500 -0.014 0.000 0.720 260 K HN 0.444 nan 8.250 nan 0.000 0.453 261 D N 1.038 121.428 120.400 -0.017 0.000 2.342 261 D HA 0.080 4.723 4.640 0.005 0.000 0.221 261 D C -0.408 175.881 176.300 -0.018 0.000 1.101 261 D CA 0.036 54.026 54.000 -0.016 0.000 0.837 261 D CB 0.089 40.881 40.800 -0.013 0.000 0.938 261 D HN 0.224 nan 8.370 nan 0.000 0.508 262 D N 0.633 121.020 120.400 -0.021 0.000 2.360 262 D HA 0.141 4.783 4.640 0.005 0.000 0.242 262 D C 0.262 176.548 176.300 -0.023 0.000 1.184 262 D CA 0.550 54.536 54.000 -0.024 0.000 0.930 262 D CB 0.982 41.765 40.800 -0.029 0.000 1.161 262 D HN -0.212 nan 8.370 nan 0.000 0.447 263 T N 0.982 115.522 114.554 -0.024 0.000 2.797 263 T HA 0.599 4.951 4.350 0.005 0.000 0.279 263 T C -0.011 174.673 174.700 -0.026 0.000 0.991 263 T CA -0.629 61.458 62.100 -0.022 0.000 0.979 263 T CB 0.471 69.328 68.868 -0.019 0.000 0.943 263 T HN 0.233 nan 8.240 nan 0.000 0.444 264 I N 0.305 120.859 120.570 -0.026 0.000 2.545 264 I HA 0.948 5.121 4.170 0.005 0.000 0.292 264 I C -0.231 175.871 176.117 -0.025 0.000 1.040 264 I CA -1.357 59.925 61.300 -0.030 0.000 1.068 264 I CB 1.828 39.808 38.000 -0.033 0.000 1.251 264 I HN 0.636 nan 8.210 nan 0.000 0.424 269 S N 0.034 115.734 115.700 0.000 0.000 2.461 269 S HA 0.120 4.593 4.470 0.005 0.000 0.228 269 S C 1.339 175.938 174.600 -0.001 0.000 1.005 269 S CA 0.860 59.060 58.200 0.001 0.000 0.942 269 S CB -0.227 62.974 63.200 0.001 0.000 0.776 269 S HN 0.644 nan 8.310 nan 0.000 0.514 270 K N 0.188 120.587 120.400 -0.002 0.000 2.329 270 K HA 0.332 4.654 4.320 0.005 0.000 0.198 270 K C -0.154 176.444 176.600 -0.004 0.000 1.085 270 K CA 0.290 56.575 56.287 -0.003 0.000 0.961 270 K CB 0.307 32.806 32.500 -0.003 0.000 0.971 270 K HN 0.297 nan 8.250 nan 0.000 0.502 271 D N 0.130 120.528 120.400 -0.004 0.000 2.579 271 D HA 0.236 4.878 4.640 0.005 0.000 0.257 271 D C -1.059 175.238 176.300 -0.005 0.000 1.176 271 D CA -0.556 53.441 54.000 -0.005 0.000 0.914 271 D CB 3.017 43.815 40.800 -0.005 0.000 1.431 271 D HN -0.301 nan 8.370 nan 0.000 0.454 272 V N 1.938 121.849 119.914 -0.006 0.000 2.498 272 V HA 0.376 4.499 4.120 0.005 0.000 0.279 272 V C 0.548 176.638 176.094 -0.007 0.000 1.048 272 V CA -0.186 62.110 62.300 -0.006 0.000 0.967 272 V CB 0.811 32.630 31.823 -0.007 0.000 0.988 272 V HN 0.362 nan 8.190 nan 0.000 0.473 273 I N 2.326 122.891 120.570 -0.008 0.000 3.206 273 I HA 0.992 5.165 4.170 0.005 0.000 0.313 273 I C -0.266 175.844 176.117 -0.011 0.000 1.103 273 I CA -0.639 60.656 61.300 -0.009 0.000 0.985 273 I CB 2.635 40.630 38.000 -0.008 0.000 1.240 273 I HN 0.614 nan 8.210 nan 0.000 0.464 274 S N 0.747 116.440 115.700 -0.012 0.000 2.588 274 S HA 0.862 5.335 4.470 0.005 0.000 0.275 274 S C -0.818 173.773 174.600 -0.014 0.000 1.130 274 S CA -0.476 57.716 58.200 -0.014 0.000 0.855 274 S CB 1.994 65.186 63.200 -0.014 0.000 1.116 274 S HN 0.872 nan 8.310 nan 0.000 0.472 275 T N 1.147 115.692 114.554 -0.016 0.000 2.932 275 T HA 0.576 4.929 4.350 0.005 0.000 0.318 275 T C -1.217 173.473 174.700 -0.017 0.000 1.265 275 T CA -0.779 61.311 62.100 -0.016 0.000 1.036 275 T CB 1.658 70.516 68.868 -0.016 0.000 1.209 275 T HN 0.678 nan 8.240 nan 0.000 0.484 276 R N 1.820 122.310 120.500 -0.016 0.000 2.229 276 R HA 0.538 4.881 4.340 0.005 0.000 0.328 276 R C -0.446 175.843 176.300 -0.018 0.000 1.009 276 R CA -0.821 55.269 56.100 -0.017 0.000 0.864 276 R CB -0.315 29.976 30.300 -0.014 0.000 1.085 276 R HN 0.608 nan 8.270 nan 0.000 0.453 277 I N 5.387 125.944 120.570 -0.021 0.000 2.618 277 I HA -0.017 4.156 4.170 0.005 0.000 0.284 277 I C 1.414 177.518 176.117 -0.022 0.000 1.146 277 I CA 0.411 61.696 61.300 -0.024 0.000 1.425 277 I CB 0.842 38.825 38.000 -0.027 0.000 1.383 277 I HN 0.617 nan 8.210 nan 0.000 0.562 278 R N 2.770 123.256 120.500 -0.023 0.000 2.105 278 R HA 0.175 4.518 4.340 0.005 0.000 0.214 278 R C -0.095 176.192 176.300 -0.022 0.000 1.091 278 R CA 0.572 56.661 56.100 -0.019 0.000 1.007 278 R CB 0.248 30.538 30.300 -0.018 0.000 0.912 278 R HN 0.640 nan 8.270 nan 0.000 0.450 279 S N -0.123 115.559 115.700 -0.031 0.000 2.537 279 S HA 0.433 4.906 4.470 0.005 0.000 0.270 279 S C -1.196 173.374 174.600 -0.050 0.000 1.142 279 S CA -0.778 57.401 58.200 -0.035 0.000 0.870 279 S CB 2.363 65.541 63.200 -0.036 0.000 1.112 279 S HN 0.023 nan 8.310 nan 0.000 0.466 280 L N 2.733 123.929 121.223 -0.044 0.000 2.298 280 L HA 0.580 4.923 4.340 0.005 0.000 0.284 280 L C -1.195 175.640 176.870 -0.059 0.000 1.013 280 L CA -0.508 54.302 54.840 -0.050 0.000 0.824 280 L CB 0.949 42.991 42.059 -0.029 0.000 1.221 280 L HN 0.416 nan 8.230 nan 0.000 0.418 281 L N 3.448 124.606 121.223 -0.108 0.000 2.346 281 L HA 0.639 4.981 4.340 0.005 0.000 0.276 281 L C -0.100 176.721 176.870 -0.083 0.000 1.006 281 L CA -0.728 54.035 54.840 -0.128 0.000 0.817 281 L CB 1.997 43.850 42.059 -0.343 0.000 1.272 281 L HN 0.496 nan 8.230 nan 0.000 0.421 282 K N 1.503 121.922 120.400 0.030 0.000 2.395 282 K HA 0.775 5.098 4.320 0.005 0.000 0.245 282 K C -3.118 173.605 176.600 0.205 0.000 1.017 282 K CA -2.003 54.332 56.287 0.080 0.000 0.852 282 K CB 1.395 33.906 32.500 0.019 0.000 1.311 282 K HN 0.265 nan 8.250 nan 0.000 0.452 283 P HA 0.309 nan 4.420 nan 0.000 0.273 283 P C -0.664 176.685 177.300 0.081 0.000 1.250 283 P CA -0.572 62.624 63.100 0.161 0.000 0.793 283 P CB 0.355 32.113 31.700 0.096 0.000 1.011 284 R N 1.883 122.404 120.500 0.035 0.000 2.389 284 R HA 0.283 4.625 4.340 0.005 0.000 0.295 284 R C -1.796 174.505 176.300 0.002 0.000 1.075 284 R CA -1.274 54.834 56.100 0.013 0.000 1.005 284 R CB -1.053 29.239 30.300 -0.014 0.000 0.987 284 R HN 0.462 nan 8.270 nan 0.000 0.452 285 P HA -0.021 nan 4.420 nan 0.000 0.293 285 P C 0.184 177.480 177.300 -0.007 0.000 1.285 285 P CA -0.096 63.001 63.100 -0.005 0.000 0.775 285 P CB 0.247 31.944 31.700 -0.004 0.000 1.351 296 F N 1.949 121.898 119.950 -0.001 0.000 2.594 296 F HA 0.506 5.036 4.527 0.004 0.000 0.335 296 F C -0.332 175.465 175.800 -0.004 0.000 1.058 296 F CA -0.883 57.116 58.000 -0.001 0.000 0.981 296 F CB 1.973 40.974 39.000 0.002 0.000 1.289 296 F HN -0.076 nan 8.300 nan 0.000 0.490 297 Q N 2.197 122.131 119.800 0.223 0.000 2.321 297 Q HA 0.320 4.663 4.340 0.005 0.000 0.270 297 Q C -1.306 174.742 176.000 0.079 0.000 1.032 297 Q CA -0.852 55.016 55.803 0.107 0.000 0.784 297 Q CB 1.905 30.684 28.738 0.068 0.000 1.264 297 Q HN 0.596 nan 8.270 nan 0.000 0.448 298 K N 1.655 122.086 120.400 0.052 0.000 2.202 298 K HA 0.435 4.758 4.320 0.005 0.000 0.264 298 K C -0.449 176.159 176.600 0.014 0.000 1.010 298 K CA -0.305 55.997 56.287 0.025 0.000 0.940 298 K CB 1.141 33.653 32.500 0.020 0.000 0.983 298 K HN 0.518 nan 8.250 nan 0.000 0.475 299 V N -1.212 118.703 119.914 0.003 0.000 3.049 299 V HA 0.262 4.385 4.120 0.005 0.000 0.309 299 V C -0.218 175.873 176.094 -0.004 0.000 1.148 299 V CA -0.876 61.424 62.300 -0.000 0.000 0.990 299 V CB 1.991 33.813 31.823 -0.001 0.000 1.039 299 V HN 0.654 nan 8.190 nan 0.000 0.430 300 D N 1.281 121.679 120.400 -0.003 0.000 2.323 300 D HA 0.140 4.783 4.640 0.005 0.000 0.209 300 D C 0.613 176.909 176.300 -0.008 0.000 0.973 300 D CA 1.443 55.440 54.000 -0.006 0.000 0.874 300 D CB 0.540 41.338 40.800 -0.004 0.000 0.930 300 D HN 0.966 nan 8.370 nan 0.000 0.521 301 E N -1.925 118.271 120.200 -0.006 0.000 2.429 301 E HA 0.483 4.836 4.350 0.005 0.000 0.277 301 E C -1.580 175.020 176.600 -0.001 0.000 1.130 301 E CA -0.915 55.480 56.400 -0.007 0.000 0.875 301 E CB 1.518 31.213 29.700 -0.008 0.000 1.443 301 E HN -0.222 nan 8.360 nan 0.000 0.444 302 V N 0.693 120.606 119.914 -0.001 0.000 2.891 302 V HA 0.371 4.494 4.120 0.005 0.000 0.304 302 V C -1.192 174.902 176.094 -0.001 0.000 1.171 302 V CA -0.711 61.597 62.300 0.013 0.000 0.943 302 V CB 2.159 33.997 31.823 0.025 0.000 1.037 302 V HN 0.598 nan 8.190 nan 0.000 0.427 303 V N 3.734 123.653 119.914 0.008 0.000 2.547 303 V HA 0.706 4.828 4.120 0.005 0.000 0.299 303 V C 0.698 176.770 176.094 -0.036 0.000 1.040 303 V CA -0.419 61.872 62.300 -0.014 0.000 0.913 303 V CB 1.854 33.675 31.823 -0.003 0.000 0.992 303 V HN 1.178 nan 8.190 nan 0.000 0.449 304 A N 3.881 126.659 122.820 -0.070 0.000 2.600 304 A HA 0.395 4.717 4.320 0.005 0.000 0.244 304 A C 1.060 178.558 177.584 -0.142 0.000 1.016 304 A CA 0.860 52.830 52.037 -0.112 0.000 0.778 304 A CB -0.760 18.184 19.000 -0.093 0.000 0.920 304 A HN 2.490 nan 8.150 nan 0.000 0.513 305 A N 0.583 123.232 122.820 -0.285 0.000 4.644 305 A HA 0.498 4.821 4.320 0.005 0.000 0.159 305 A C 0.169 177.447 177.584 -0.512 0.000 1.203 305 A CA 0.312 52.038 52.037 -0.518 0.000 1.010 305 A CB -1.715 17.144 19.000 -0.235 0.000 0.857 305 A HN 2.793 nan 8.150 nan 0.000 0.565 306 A N -0.436 122.133 122.820 -0.418 0.000 2.475 306 A HA 0.941 5.264 4.320 0.005 0.000 0.301 306 A C 0.180 177.844 177.584 0.134 0.000 1.059 306 A CA 0.017 52.060 52.037 0.010 0.000 0.710 306 A CB 1.321 20.402 19.000 0.135 0.000 1.288 306 A HN 2.114 nan 8.150 nan 0.000 0.408 307 G N 0.291 109.379 108.800 0.479 0.000 2.544 307 G HA2 0.611 4.573 3.960 0.005 0.000 0.313 307 G HA3 0.611 4.573 3.960 0.005 0.000 0.313 307 G C -1.292 173.776 174.900 0.281 0.000 1.316 307 G CA -0.244 45.084 45.100 0.381 0.000 0.944 307 G HN 0.913 nan 8.290 nan 0.000 0.489 308 I N 0.379 121.037 120.570 0.146 0.000 2.994 308 I HA 0.633 4.806 4.170 0.005 0.000 0.306 308 I C -0.785 175.336 176.117 0.007 0.000 1.195 308 I CA -1.293 60.051 61.300 0.074 0.000 1.001 308 I CB 2.514 40.542 38.000 0.047 0.000 1.244 308 I HN 0.418 nan 8.210 nan 0.000 0.437 309 K N 5.982 126.343 120.400 -0.065 0.000 2.182 309 K HA 0.706 5.028 4.320 0.005 0.000 0.262 309 K C -1.664 174.857 176.600 -0.132 0.000 0.957 309 K CA -0.470 55.736 56.287 -0.136 0.000 0.842 309 K CB 1.060 33.370 32.500 -0.316 0.000 1.099 309 K HN 0.623 nan 8.250 nan 0.000 0.438 310 I N 3.916 124.424 120.570 -0.103 0.000 2.474 310 I HA 0.267 4.440 4.170 0.005 0.000 0.294 310 I C -0.908 175.159 176.117 -0.083 0.000 1.005 310 I CA -1.222 60.029 61.300 -0.082 0.000 1.113 310 I CB 2.178 40.147 38.000 -0.052 0.000 1.289 310 I HN 0.292 nan 8.210 nan 0.000 0.436 311 V N 5.366 125.235 119.914 -0.075 0.000 2.384 311 V HA 0.867 4.990 4.120 0.005 0.000 0.287 311 V C -0.042 176.028 176.094 -0.040 0.000 1.020 311 V CA -0.346 61.918 62.300 -0.060 0.000 0.850 311 V CB 1.134 32.920 31.823 -0.061 0.000 0.987 311 V HN 0.857 nan 8.190 nan 0.000 0.436 312 A N 5.589 128.390 122.820 -0.032 0.000 2.604 312 A HA 0.845 5.168 4.320 0.005 0.000 0.295 312 A C -2.546 175.027 177.584 -0.018 0.000 1.067 312 A CA -1.141 50.882 52.037 -0.024 0.000 0.683 312 A CB 1.583 20.569 19.000 -0.024 0.000 1.281 312 A HN 0.532 nan 8.150 nan 0.000 0.407 313 P HA -0.110 nan 4.420 nan 0.000 0.211 313 P C 1.228 178.522 177.300 -0.009 0.000 1.181 313 P CA 2.278 65.371 63.100 -0.011 0.000 0.929 313 P CB 0.233 31.927 31.700 -0.010 0.000 0.789 314 G N -0.788 108.006 108.800 -0.010 0.000 3.591 314 G HA2 0.346 4.308 3.960 0.005 0.000 0.282 314 G HA3 0.346 4.308 3.960 0.005 0.000 0.282 314 G C 0.537 175.432 174.900 -0.008 0.000 1.238 314 G CA -0.297 44.798 45.100 -0.008 0.000 0.993 314 G HN 0.288 nan 8.290 nan 0.000 0.542 315 I N -4.235 116.329 120.570 -0.009 0.000 3.468 315 I HA 0.781 4.954 4.170 0.005 0.000 0.299 315 I C 0.462 176.576 176.117 -0.006 0.000 1.141 315 I CA -0.734 60.561 61.300 -0.009 0.000 0.950 315 I CB 1.506 39.499 38.000 -0.011 0.000 1.522 315 I HN 0.050 nan 8.210 nan 0.000 0.699 316 D N -0.869 119.528 120.400 -0.005 0.000 1.562 316 D HA -0.178 4.465 4.640 0.005 0.000 0.263 316 D C 0.420 176.719 176.300 -0.001 0.000 0.468 316 D CA 0.798 54.796 54.000 -0.002 0.000 1.106 316 D CB -0.911 39.888 40.800 -0.002 0.000 1.454 316 D HN 0.813 nan 8.370 nan 0.000 0.812 317 D N 1.204 121.603 120.400 -0.002 0.000 2.336 317 D HA 0.213 4.855 4.640 0.005 0.000 0.228 317 D C 0.228 176.527 176.300 -0.001 0.000 1.120 317 D CA 0.152 54.151 54.000 -0.001 0.000 0.839 317 D CB 0.440 41.239 40.800 -0.001 0.000 0.932 317 D HN 0.051 nan 8.370 nan 0.000 0.509 321 G N 0.312 109.121 108.800 0.014 0.000 2.195 321 G HA2 0.021 3.983 3.960 0.005 0.000 0.246 321 G HA3 0.021 3.983 3.960 0.005 0.000 0.246 321 G C 0.871 175.780 174.900 0.015 0.000 0.984 321 G CA 0.994 46.101 45.100 0.012 0.000 0.633 321 G HN 2.345 nan 8.290 nan 0.000 0.525 322 S N 1.412 117.121 115.700 0.015 0.000 2.585 322 S HA 0.618 5.091 4.470 0.005 0.000 0.273 322 S C -1.804 172.809 174.600 0.022 0.000 1.339 322 S CA -0.354 57.855 58.200 0.015 0.000 1.028 322 S CB 1.260 64.465 63.200 0.009 0.000 0.906 322 S HN 0.178 nan 8.310 nan 0.000 0.528 323 P HA 0.338 nan 4.420 nan 0.000 0.274 323 P C -1.231 176.075 177.300 0.009 0.000 1.237 323 P CA -0.600 62.520 63.100 0.034 0.000 0.793 323 P CB 0.392 32.111 31.700 0.031 0.000 0.977 324 L N 2.501 123.719 121.223 -0.008 0.000 2.381 324 L HA 0.545 4.888 4.340 0.005 0.000 0.274 324 L C -0.998 175.831 176.870 -0.068 0.000 0.988 324 L CA -0.403 54.416 54.840 -0.036 0.000 0.824 324 L CB 1.043 43.077 42.059 -0.041 0.000 1.263 324 L HN 0.234 nan 8.230 nan 0.000 0.410 325 R N 4.500 124.966 120.500 -0.056 0.000 2.514 325 R HA 0.542 4.885 4.340 0.005 0.000 0.296 325 R C -1.039 175.227 176.300 -0.056 0.000 1.012 325 R CA -0.764 55.297 56.100 -0.066 0.000 0.897 325 R CB 1.911 32.183 30.300 -0.046 0.000 1.184 325 R HN 0.574 nan 8.270 nan 0.000 0.440 326 V N 0.496 120.372 119.914 -0.064 0.000 2.715 326 V HA 0.273 4.396 4.120 0.005 0.000 0.299 326 V C 0.588 176.657 176.094 -0.041 0.000 1.054 326 V CA -0.701 61.569 62.300 -0.050 0.000 1.077 326 V CB 1.032 32.824 31.823 -0.052 0.000 0.972 326 V HN 0.318 nan 8.190 nan 0.000 0.484 327 V N 4.616 124.511 119.914 -0.032 0.000 2.461 327 V HA 0.274 4.397 4.120 0.005 0.000 0.275 327 V C 0.980 177.060 176.094 -0.024 0.000 1.047 327 V CA 0.473 62.757 62.300 -0.026 0.000 0.955 327 V CB 0.684 32.494 31.823 -0.022 0.000 0.988 327 V HN 1.166 nan 8.190 nan 0.000 0.471 328 T N 1.778 116.318 114.554 -0.022 0.000 3.156 328 T HA 0.086 4.438 4.350 0.005 0.000 0.236 328 T C 0.275 174.966 174.700 -0.016 0.000 0.978 328 T CA 0.374 62.462 62.100 -0.019 0.000 1.240 328 T CB 0.211 69.067 68.868 -0.020 0.000 0.951 328 T HN 0.713 nan 8.240 nan 0.000 0.420 329 D N 1.060 121.451 120.400 -0.015 0.000 2.440 329 D HA 0.317 4.960 4.640 0.005 0.000 0.239 329 D C -2.151 174.141 176.300 -0.013 0.000 1.084 329 D CA -2.248 51.744 54.000 -0.013 0.000 0.843 329 D CB 2.089 42.882 40.800 -0.012 0.000 1.097 329 D HN -0.055 nan 8.370 nan 0.000 0.531 330 P HA -0.131 nan 4.420 nan 0.000 0.217 330 P C 1.064 178.357 177.300 -0.011 0.000 1.148 330 P CA 0.749 63.842 63.100 -0.012 0.000 0.828 330 P CB 0.594 32.288 31.700 -0.011 0.000 0.783 331 E N -0.218 119.976 120.200 -0.010 0.000 2.051 331 E HA -0.139 4.214 4.350 0.005 0.000 0.189 331 E C 1.936 178.531 176.600 -0.009 0.000 0.979 331 E CA 1.154 57.549 56.400 -0.009 0.000 0.803 331 E CB -0.401 29.294 29.700 -0.008 0.000 0.761 331 E HN 0.120 nan 8.360 nan 0.000 0.451 332 K N 0.314 120.708 120.400 -0.010 0.000 2.002 332 K HA -0.107 4.216 4.320 0.005 0.000 0.209 332 K C 2.151 178.745 176.600 -0.010 0.000 1.048 332 K CA 1.499 57.780 56.287 -0.010 0.000 0.930 332 K CB -0.038 32.456 32.500 -0.010 0.000 0.714 332 K HN -0.046 nan 8.250 nan 0.000 0.438 333 V N 1.321 121.228 119.914 -0.012 0.000 2.287 333 V HA -0.277 3.846 4.120 0.005 0.000 0.248 333 V C 2.545 178.632 176.094 -0.011 0.000 1.053 333 V CA 2.197 64.489 62.300 -0.014 0.000 1.027 333 V CB -0.642 31.171 31.823 -0.017 0.000 0.646 333 V HN 0.405 nan 8.190 nan 0.000 0.447 334 R N 0.462 120.956 120.500 -0.011 0.000 2.083 334 R HA -0.207 4.135 4.340 0.005 0.000 0.237 334 R C 2.642 178.937 176.300 -0.008 0.000 1.137 334 R CA 2.136 58.231 56.100 -0.009 0.000 0.951 334 R CB -0.228 30.067 30.300 -0.009 0.000 0.851 334 R HN 0.728 nan 8.270 nan 0.000 0.434 335 E N -0.372 119.823 120.200 -0.008 0.000 2.158 335 E HA -0.118 4.235 4.350 0.005 0.000 0.191 335 E C 1.623 178.218 176.600 -0.007 0.000 0.982 335 E CA 1.224 57.619 56.400 -0.008 0.000 0.823 335 E CB -0.396 29.300 29.700 -0.008 0.000 0.766 335 E HN 0.639 nan 8.360 nan 0.000 0.468 336 E N 0.042 120.238 120.200 -0.007 0.000 2.153 336 E HA -0.019 4.333 4.350 0.005 0.000 0.194 336 E C 2.088 178.686 176.600 -0.003 0.000 0.988 336 E CA 1.519 57.916 56.400 -0.005 0.000 0.811 336 E CB -0.235 29.462 29.700 -0.005 0.000 0.746 336 E HN 0.531 nan 8.360 nan 0.000 0.466 337 I N 0.002 120.569 120.570 -0.004 0.000 2.333 337 I HA -0.198 3.974 4.170 0.005 0.000 0.246 337 I C 2.088 178.204 176.117 -0.003 0.000 1.106 337 I CA 0.382 61.680 61.300 -0.002 0.000 1.411 337 I CB 0.011 38.009 38.000 -0.004 0.000 1.082 337 I HN 0.121 nan 8.210 nan 0.000 0.420 338 L N 0.719 121.939 121.223 -0.005 0.000 2.042 338 L HA -0.247 4.096 4.340 0.005 0.000 0.210 338 L C 2.861 179.726 176.870 -0.008 0.000 1.076 338 L CA 2.117 56.953 54.840 -0.006 0.000 0.749 338 L CB -0.408 41.646 42.059 -0.007 0.000 0.893 338 L HN 0.346 nan 8.230 nan 0.000 0.432 339 S N -1.514 114.181 115.700 -0.008 0.000 2.383 339 S HA -0.252 4.220 4.470 0.005 0.000 0.227 339 S C 1.912 176.506 174.600 -0.010 0.000 1.026 339 S CA 1.225 59.419 58.200 -0.010 0.000 0.981 339 S CB -0.512 62.682 63.200 -0.009 0.000 0.818 339 S HN 0.549 nan 8.310 nan 0.000 0.472 340 E N 0.764 120.960 120.200 -0.006 0.000 2.051 340 E HA -0.126 4.226 4.350 0.005 0.000 0.192 340 E C 1.827 178.422 176.600 -0.008 0.000 0.991 340 E CA 1.474 57.871 56.400 -0.006 0.000 0.799 340 E CB -0.116 29.586 29.700 0.002 0.000 0.748 340 E HN 0.506 nan 8.360 nan 0.000 0.449 341 I N 1.582 122.149 120.570 -0.006 0.000 2.439 341 I HA -0.161 4.011 4.170 0.005 0.000 0.251 341 I C 2.096 178.207 176.117 -0.011 0.000 1.139 341 I CA 0.945 62.241 61.300 -0.006 0.000 1.438 341 I CB -1.091 36.907 38.000 -0.004 0.000 1.085 341 I HN 0.173 nan 8.210 nan 0.000 0.427 342 E N 1.257 121.449 120.200 -0.012 0.000 2.130 342 E HA -0.222 4.131 4.350 0.005 0.000 0.196 342 E C 1.569 178.157 176.600 -0.020 0.000 0.998 342 E CA 1.265 57.656 56.400 -0.015 0.000 0.806 342 E CB -0.320 29.371 29.700 -0.016 0.000 0.738 342 E HN 0.547 nan 8.360 nan 0.000 0.459 343 D N 0.230 120.617 120.400 -0.021 0.000 2.219 343 D HA -0.095 4.548 4.640 0.005 0.000 0.205 343 D C 1.809 178.092 176.300 -0.029 0.000 0.970 343 D CA 0.684 54.668 54.000 -0.027 0.000 0.851 343 D CB -0.030 40.752 40.800 -0.030 0.000 0.943 343 D HN 0.308 nan 8.370 nan 0.000 0.488 344 I N -0.148 120.409 120.570 -0.023 0.000 3.883 344 I HA 0.002 4.175 4.170 0.005 0.000 0.326 344 I C 1.878 177.985 176.117 -0.017 0.000 1.283 344 I CA 0.046 61.333 61.300 -0.020 0.000 1.161 344 I CB 0.283 38.275 38.000 -0.012 0.000 1.012 344 I HN -0.217 nan 8.210 nan 0.000 0.421 345 K N 1.440 121.830 120.400 -0.018 0.000 2.230 345 K HA 0.410 4.733 4.320 0.005 0.000 0.219 345 K C 0.661 177.248 176.600 -0.022 0.000 1.033 345 K CA 0.109 56.386 56.287 -0.016 0.000 0.937 345 K CB 0.396 32.889 32.500 -0.013 0.000 1.018 345 K HN 0.045 nan 8.250 nan 0.000 0.463 346 I N 2.629 123.185 120.570 -0.025 0.000 8.603 346 I HA -0.233 3.939 4.170 0.005 0.000 0.126 346 I C -0.378 175.722 176.117 -0.028 0.000 1.853 346 I CA 0.273 61.554 61.300 -0.030 0.000 2.050 346 I CB -0.428 37.549 38.000 -0.038 0.000 3.850 346 I HN 0.382 nan 8.210 nan 0.000 0.173 347 D N 4.667 125.051 120.400 -0.027 0.000 2.785 347 D HA 0.110 4.753 4.640 0.005 0.000 0.324 347 D C 0.778 177.062 176.300 -0.026 0.000 1.523 347 D CA 0.622 54.608 54.000 -0.024 0.000 0.789 347 D CB 0.548 41.338 40.800 -0.017 0.000 1.171 347 D HN 0.725 nan 8.370 nan 0.000 0.447 348 T N -2.099 112.435 114.554 -0.034 0.000 2.732 348 T HA 0.093 4.446 4.350 0.005 0.000 0.365 348 T C 0.811 175.491 174.700 -0.034 0.000 1.077 348 T CA 0.357 62.435 62.100 -0.035 0.000 1.044 348 T CB 0.857 69.698 68.868 -0.045 0.000 1.220 348 T HN -0.197 nan 8.240 nan 0.000 0.517 349 D N -0.642 119.737 120.400 -0.035 0.000 2.716 349 D HA 0.144 4.786 4.640 0.005 0.000 0.273 349 D C 1.232 177.508 176.300 -0.041 0.000 1.024 349 D CA 0.325 54.307 54.000 -0.030 0.000 0.944 349 D CB -0.022 40.766 40.800 -0.020 0.000 1.186 349 D HN 0.883 nan 8.370 nan 0.000 0.485 350 E N 1.363 121.534 120.200 -0.050 0.000 3.056 350 E HA 0.352 4.705 4.350 0.005 0.000 0.275 350 E C 0.904 177.431 176.600 -0.122 0.000 1.468 350 E CA -0.223 56.138 56.400 -0.065 0.000 1.219 350 E CB 0.458 30.124 29.700 -0.057 0.000 1.119 350 E HN 0.066 nan 8.360 nan 0.000 0.710 351 A N -0.627 122.091 122.820 -0.170 0.000 5.695 351 A HA 0.048 4.371 4.320 0.005 0.000 0.297 351 A C 0.701 177.973 177.584 -0.519 0.000 1.947 351 A CA 1.290 53.110 52.037 -0.361 0.000 0.717 351 A CB -2.157 16.666 19.000 -0.295 0.000 1.252 351 A HN 1.764 nan 8.150 nan 0.000 0.378 352 G N -4.006 104.414 108.800 -0.633 0.000 2.368 352 G HA2 0.746 4.708 3.960 0.005 0.000 0.293 352 G HA3 0.746 4.708 3.960 0.005 0.000 0.293 352 G C -0.578 174.181 174.900 -0.235 0.000 1.467 352 G CA 0.628 45.474 45.100 -0.425 0.000 0.804 352 G HN 2.560 nan 8.290 nan 0.000 0.535 353 V N -1.862 118.046 119.914 -0.011 0.000 3.173 353 V HA -0.082 4.040 4.120 0.005 0.000 0.459 353 V C -0.196 175.878 176.094 -0.033 0.000 0.682 353 V CA -0.425 61.886 62.300 0.018 0.000 1.997 353 V CB -0.890 30.922 31.823 -0.017 0.000 2.467 353 V HN 1.415 nan 8.190 nan 0.000 0.495 354 V N 5.997 125.900 119.914 -0.019 0.000 2.495 354 V HA 0.767 4.889 4.120 0.005 0.000 0.298 354 V C -0.161 175.912 176.094 -0.035 0.000 1.031 354 V CA -0.559 61.727 62.300 -0.023 0.000 0.871 354 V CB 2.088 33.911 31.823 -0.001 0.000 0.988 354 V HN 0.754 nan 8.190 nan 0.000 0.432 355 V N 5.212 125.104 119.914 -0.037 0.000 2.604 355 V HA 0.695 4.817 4.120 0.005 0.000 0.305 355 V C -0.444 175.649 176.094 -0.002 0.000 1.043 355 V CA -0.906 61.375 62.300 -0.032 0.000 0.888 355 V CB 2.123 33.915 31.823 -0.052 0.000 0.995 355 V HN 0.743 nan 8.190 nan 0.000 0.429 356 K N 2.894 123.308 120.400 0.022 0.000 2.535 356 K HA 0.846 5.169 4.320 0.005 0.000 0.250 356 K C -0.688 175.963 176.600 0.085 0.000 0.948 356 K CA -0.270 56.039 56.287 0.038 0.000 0.796 356 K CB 2.645 35.160 32.500 0.024 0.000 1.216 356 K HN 0.851 nan 8.250 nan 0.000 0.432 357 A N 1.368 124.250 122.820 0.103 0.000 2.430 357 A HA 0.450 4.773 4.320 0.005 0.000 0.300 357 A C 0.526 178.183 177.584 0.121 0.000 1.124 357 A CA -0.522 51.636 52.037 0.200 0.000 0.766 357 A CB 0.813 19.956 19.000 0.239 0.000 1.328 357 A HN 0.760 nan 8.150 nan 0.000 0.424 358 D N -0.322 120.149 120.400 0.117 0.000 2.317 358 D HA 0.006 4.649 4.640 0.005 0.000 0.211 358 D C 0.579 176.916 176.300 0.063 0.000 0.966 358 D CA 1.513 55.537 54.000 0.039 0.000 0.876 358 D CB 0.191 40.970 40.800 -0.034 0.000 0.927 358 D HN 0.448 nan 8.370 nan 0.000 0.519 359 T N -1.263 113.355 114.554 0.106 0.000 2.841 359 T HA 0.301 4.653 4.350 0.005 0.000 0.296 359 T C 0.333 175.076 174.700 0.071 0.000 1.166 359 T CA -0.713 61.434 62.100 0.079 0.000 1.007 359 T CB 1.236 70.153 68.868 0.082 0.000 1.253 359 T HN -0.140 nan 8.240 nan 0.000 0.511 360 L N 2.617 123.869 121.223 0.048 0.000 2.046 360 L HA 0.263 4.606 4.340 0.005 0.000 0.208 360 L C 2.369 179.264 176.870 0.041 0.000 1.077 360 L CA 2.933 57.795 54.840 0.036 0.000 0.747 360 L CB -1.184 40.889 42.059 0.025 0.000 0.896 360 L HN 0.874 nan 8.230 nan 0.000 0.432 361 G N -1.540 107.288 108.800 0.047 0.000 2.433 361 G HA2 -0.260 3.703 3.960 0.005 0.000 0.216 361 G HA3 -0.260 3.703 3.960 0.005 0.000 0.216 361 G C 1.575 176.512 174.900 0.061 0.000 1.186 361 G CA 0.909 46.040 45.100 0.053 0.000 0.779 361 G HN 0.470 nan 8.290 nan 0.000 0.543 362 S N 0.308 116.048 115.700 0.067 0.000 2.359 362 S HA -0.125 4.348 4.470 0.005 0.000 0.223 362 S C 2.214 176.805 174.600 -0.014 0.000 1.039 362 S CA 1.189 59.396 58.200 0.011 0.000 1.042 362 S CB -0.485 62.834 63.200 0.199 0.000 0.915 362 S HN 0.331 nan 8.310 nan 0.000 0.439 363 L N 1.297 122.547 121.223 0.045 0.000 1.997 363 L HA -0.265 4.078 4.340 0.005 0.000 0.216 363 L C 2.676 179.544 176.870 -0.004 0.000 1.074 363 L CA 2.219 57.073 54.840 0.023 0.000 0.763 363 L CB -0.454 41.624 42.059 0.032 0.000 0.890 363 L HN 0.447 nan 8.230 nan 0.000 0.434 364 E N -0.496 119.711 120.200 0.010 0.000 2.160 364 E HA -0.255 4.098 4.350 0.005 0.000 0.195 364 E C 1.970 178.567 176.600 -0.005 0.000 0.991 364 E CA 1.204 57.604 56.400 -0.000 0.000 0.810 364 E CB -0.056 29.655 29.700 0.019 0.000 0.742 364 E HN 0.611 nan 8.360 nan 0.000 0.466 365 A N 0.433 123.278 122.820 0.041 0.000 1.855 365 A HA -0.125 4.198 4.320 0.005 0.000 0.215 365 A C 2.427 179.990 177.584 -0.035 0.000 1.191 365 A CA 1.532 53.610 52.037 0.069 0.000 0.613 365 A CB -0.786 18.255 19.000 0.069 0.000 0.829 365 A HN 0.213 nan 8.150 nan 0.000 0.442 366 V N -0.277 119.581 119.914 -0.094 0.000 2.255 366 V HA -0.246 3.876 4.120 0.005 0.000 0.247 366 V C 2.563 178.608 176.094 -0.082 0.000 1.051 366 V CA 2.053 64.286 62.300 -0.111 0.000 1.018 366 V CB -0.970 30.781 31.823 -0.120 0.000 0.641 366 V HN 0.349 nan 8.190 nan 0.000 0.445 367 V N 0.054 119.929 119.914 -0.066 0.000 2.392 367 V HA -0.293 3.830 4.120 0.005 0.000 0.249 367 V C 2.720 178.778 176.094 -0.059 0.000 1.059 367 V CA 2.432 64.695 62.300 -0.061 0.000 1.051 367 V CB -0.786 31.007 31.823 -0.050 0.000 0.658 367 V HN 0.600 nan 8.190 nan 0.000 0.455 368 K N -0.083 120.275 120.400 -0.070 0.000 2.025 368 K HA -0.076 4.247 4.320 0.005 0.000 0.207 368 K C 1.905 178.468 176.600 -0.061 0.000 1.049 368 K CA 1.604 57.839 56.287 -0.088 0.000 0.933 368 K CB -0.525 31.879 32.500 -0.159 0.000 0.714 368 K HN 0.637 nan 8.250 nan 0.000 0.438 369 I N 0.511 121.051 120.570 -0.049 0.000 2.202 369 I HA -0.202 3.971 4.170 0.005 0.000 0.242 369 I C 2.550 178.653 176.117 -0.024 0.000 1.091 369 I CA 1.507 62.789 61.300 -0.030 0.000 1.368 369 I CB -0.385 37.600 38.000 -0.025 0.000 1.058 369 I HN 0.167 nan 8.210 nan 0.000 0.410 370 L N 0.333 121.530 121.223 -0.043 0.000 1.994 370 L HA -0.210 4.133 4.340 0.005 0.000 0.208 370 L C 2.784 179.663 176.870 0.015 0.000 1.071 370 L CA 1.539 56.357 54.840 -0.037 0.000 0.745 370 L CB -0.610 41.393 42.059 -0.093 0.000 0.892 370 L HN 0.143 nan 8.230 nan 0.000 0.431 371 R N -0.175 120.329 120.500 0.006 0.000 2.200 371 R HA -0.155 4.188 4.340 0.005 0.000 0.234 371 R C 0.744 177.106 176.300 0.103 0.000 1.127 371 R CA 0.776 56.904 56.100 0.047 0.000 0.989 371 R CB -0.389 29.916 30.300 0.008 0.000 0.869 371 R HN 0.393 nan 8.270 nan 0.000 0.459 375 V N 5.656 125.702 119.914 0.221 0.000 2.415 375 V HA 0.105 4.228 4.120 0.005 0.000 0.267 375 V C -1.715 174.442 176.094 0.105 0.000 1.042 375 V CA -1.198 61.222 62.300 0.201 0.000 1.000 375 V CB 0.392 32.330 31.823 0.192 0.000 1.015 375 V HN 0.036 nan 8.190 nan 0.000 0.478 376 P HA 0.288 nan 4.420 nan 0.000 0.270 376 P C -0.730 176.506 177.300 -0.106 0.000 1.223 376 P CA -0.022 63.045 63.100 -0.055 0.000 0.785 376 P CB 1.186 32.805 31.700 -0.135 0.000 0.923 377 I N 1.182 121.683 120.570 -0.115 0.000 2.608 377 I HA 0.312 4.485 4.170 0.005 0.000 0.295 377 I C 1.368 177.416 176.117 -0.115 0.000 1.049 377 I CA -0.653 60.581 61.300 -0.109 0.000 1.063 377 I CB 2.746 40.698 38.000 -0.079 0.000 1.248 377 I HN 0.358 nan 8.210 nan 0.000 0.424 378 K N 3.369 123.706 120.400 -0.105 0.000 2.350 378 K HA 0.353 4.675 4.320 0.005 0.000 0.196 378 K C -0.359 176.208 176.600 -0.055 0.000 1.084 378 K CA 0.654 56.889 56.287 -0.086 0.000 0.967 378 K CB 0.940 33.390 32.500 -0.083 0.000 0.950 378 K HN 0.454 nan 8.250 nan 0.000 0.512 379 V N 0.808 120.694 119.914 -0.047 0.000 2.808 379 V HA 0.651 4.773 4.120 0.005 0.000 0.308 379 V C -1.634 174.440 176.094 -0.032 0.000 1.099 379 V CA -0.912 61.368 62.300 -0.033 0.000 0.920 379 V CB 1.769 33.580 31.823 -0.021 0.000 1.014 379 V HN 0.193 nan 8.190 nan 0.000 0.425 380 A N 3.053 125.858 122.820 -0.025 0.000 2.497 380 A HA 0.798 5.121 4.320 0.005 0.000 0.280 380 A C -1.190 176.387 177.584 -0.010 0.000 1.065 380 A CA -0.330 51.694 52.037 -0.021 0.000 0.781 380 A CB 1.378 20.361 19.000 -0.029 0.000 1.289 380 A HN 0.776 nan 8.150 nan 0.000 0.415 381 D N 1.278 121.677 120.400 -0.001 0.000 2.768 381 D HA 0.533 5.176 4.640 0.005 0.000 0.327 381 D C -1.095 175.214 176.300 0.015 0.000 1.302 381 D CA -0.255 53.748 54.000 0.004 0.000 0.897 381 D CB 1.612 42.413 40.800 0.000 0.000 1.420 381 D HN 0.445 nan 8.370 nan 0.000 0.494 382 I N 0.431 121.010 120.570 0.015 0.000 2.525 382 I HA 0.635 4.808 4.170 0.005 0.000 0.301 382 I C 0.740 176.865 176.117 0.013 0.000 0.992 382 I CA -0.213 61.099 61.300 0.021 0.000 1.162 382 I CB 1.628 39.641 38.000 0.021 0.000 1.332 382 I HN 0.631 nan 8.210 nan 0.000 0.458 383 G N 3.541 112.348 108.800 0.012 0.000 2.587 383 G HA2 -0.110 3.853 3.960 0.005 0.000 0.686 383 G HA3 -0.110 3.853 3.960 0.005 0.000 0.686 383 G C -1.046 173.852 174.900 -0.002 0.000 1.236 383 G CA -1.053 44.048 45.100 0.002 0.000 0.820 383 G HN 0.576 nan 8.290 nan 0.000 0.645 384 D N -0.762 119.633 120.400 -0.009 0.000 2.429 384 D HA 0.212 4.855 4.640 0.005 0.000 0.233 384 D C 1.325 177.620 176.300 -0.008 0.000 1.202 384 D CA 0.359 54.351 54.000 -0.013 0.000 0.879 384 D CB 0.825 41.616 40.800 -0.016 0.000 1.212 384 D HN 0.483 nan 8.370 nan 0.000 0.465 385 V N 1.548 121.456 119.914 -0.009 0.000 2.585 385 V HA 0.137 4.260 4.120 0.005 0.000 0.296 385 V C 0.850 176.941 176.094 -0.005 0.000 1.035 385 V CA 0.149 62.446 62.300 -0.005 0.000 1.084 385 V CB 0.800 32.620 31.823 -0.006 0.000 0.953 385 V HN 0.641 nan 8.190 nan 0.000 0.483 386 S N 4.875 120.574 115.700 -0.002 0.000 2.648 386 S HA 0.518 4.991 4.470 0.005 0.000 0.305 386 S C 0.824 175.424 174.600 -0.000 0.000 1.094 386 S CA -0.832 57.367 58.200 -0.002 0.000 0.983 386 S CB 1.889 65.088 63.200 -0.002 0.000 1.101 386 S HN 0.623 nan 8.310 nan 0.000 0.514 387 R N 0.214 120.714 120.500 -0.000 0.000 2.113 387 R HA -0.170 4.172 4.340 0.005 0.000 0.244 387 R C 2.249 178.552 176.300 0.004 0.000 1.142 387 R CA 1.813 57.915 56.100 0.002 0.000 0.953 387 R CB -0.378 29.923 30.300 0.002 0.000 0.860 387 R HN 0.707 nan 8.270 nan 0.000 0.438 388 R N 0.968 121.470 120.500 0.003 0.000 2.152 388 R HA -0.109 4.234 4.340 0.005 0.000 0.232 388 R C 1.290 177.593 176.300 0.005 0.000 1.117 388 R CA 1.857 57.959 56.100 0.004 0.000 0.981 388 R CB -0.355 29.946 30.300 0.002 0.000 0.870 388 R HN 0.353 nan 8.270 nan 0.000 0.451 389 D N -0.898 119.505 120.400 0.005 0.000 2.162 389 D HA -0.074 4.568 4.640 0.005 0.000 0.203 389 D C 1.758 178.065 176.300 0.012 0.000 0.967 389 D CA 1.209 55.212 54.000 0.006 0.000 0.840 389 D CB 0.086 40.889 40.800 0.004 0.000 0.972 389 D HN 0.101 nan 8.370 nan 0.000 0.482 390 V N 1.026 120.947 119.914 0.011 0.000 2.307 390 V HA -0.183 3.939 4.120 0.005 0.000 0.245 390 V C 2.728 178.835 176.094 0.022 0.000 1.045 390 V CA 0.923 63.233 62.300 0.016 0.000 1.024 390 V CB -0.481 31.349 31.823 0.011 0.000 0.651 390 V HN 0.028 nan 8.190 nan 0.000 0.449 391 V N 0.801 120.726 119.914 0.017 0.000 2.332 391 V HA -0.265 3.858 4.120 0.005 0.000 0.248 391 V C 2.324 178.432 176.094 0.023 0.000 1.055 391 V CA 2.205 64.517 62.300 0.019 0.000 1.038 391 V CB -0.864 30.967 31.823 0.014 0.000 0.651 391 V HN 0.581 nan 8.190 nan 0.000 0.450 392 N N 0.374 119.085 118.700 0.019 0.000 2.244 392 N HA -0.083 4.660 4.740 0.005 0.000 0.183 392 N C 1.885 177.413 175.510 0.031 0.000 1.016 392 N CA 1.508 54.569 53.050 0.018 0.000 0.866 392 N CB -0.301 38.191 38.487 0.008 0.000 0.980 392 N HN 0.507 nan 8.380 nan 0.000 0.430 393 A N 0.657 123.500 122.820 0.039 0.000 2.019 393 A HA 0.019 4.342 4.320 0.005 0.000 0.219 393 A C 2.308 179.941 177.584 0.082 0.000 1.164 393 A CA 1.759 53.833 52.037 0.063 0.000 0.644 393 A CB -0.846 18.189 19.000 0.059 0.000 0.805 393 A HN 0.356 nan 8.150 nan 0.000 0.449 394 G N 0.081 108.919 108.800 0.063 0.000 2.404 394 G HA2 -0.101 3.862 3.960 0.005 0.000 0.213 394 G HA3 -0.101 3.862 3.960 0.005 0.000 0.213 394 G C 1.463 176.403 174.900 0.067 0.000 1.189 394 G CA 0.880 46.020 45.100 0.066 0.000 0.796 394 G HN 0.442 nan 8.290 nan 0.000 0.532 395 I N 1.554 122.154 120.570 0.050 0.000 2.399 395 I HA -0.248 3.924 4.170 0.005 0.000 0.254 395 I C 3.039 179.191 176.117 0.058 0.000 1.146 395 I CA 1.083 62.410 61.300 0.044 0.000 1.412 395 I CB -0.071 37.945 38.000 0.027 0.000 1.076 395 I HN 0.272 nan 8.210 nan 0.000 0.432 396 A N 0.095 122.959 122.820 0.073 0.000 2.081 396 A HA 0.024 4.347 4.320 0.005 0.000 0.214 396 A C 2.275 179.971 177.584 0.187 0.000 1.158 396 A CA 0.295 52.394 52.037 0.104 0.000 0.724 396 A CB -0.351 18.696 19.000 0.078 0.000 0.826 396 A HN 0.404 nan 8.150 nan 0.000 0.463 397 L N -0.419 120.899 121.223 0.157 0.000 2.141 397 L HA -0.182 4.161 4.340 0.005 0.000 0.209 397 L C 2.269 179.219 176.870 0.133 0.000 1.094 397 L CA 1.165 56.105 54.840 0.166 0.000 0.763 397 L CB -0.276 41.864 42.059 0.135 0.000 0.908 397 L HN 0.463 nan 8.230 nan 0.000 0.437 398 Q N -0.104 119.759 119.800 0.106 0.000 2.576 398 Q HA -0.171 4.172 4.340 0.005 0.000 0.218 398 Q C 0.099 176.153 176.000 0.090 0.000 0.983 398 Q CA 0.660 56.512 55.803 0.083 0.000 0.920 398 Q CB -0.003 28.773 28.738 0.065 0.000 0.973 398 Q HN 0.423 nan 8.270 nan 0.000 0.528 399 E N 0.954 121.233 120.200 0.130 0.000 2.528 399 E HA 0.049 4.402 4.350 0.005 0.000 0.277 399 E C -1.587 175.117 176.600 0.174 0.000 0.980 399 E CA -0.297 56.188 56.400 0.141 0.000 0.796 399 E CB 0.528 30.324 29.700 0.160 0.000 1.427 399 E HN 0.015 nan 8.360 nan 0.000 0.394 400 D N 3.045 123.473 120.400 0.047 0.000 5.036 400 D HA -0.127 4.515 4.640 0.005 0.000 0.231 400 D C 0.736 177.014 176.300 -0.036 0.000 1.396 400 D CA 0.894 54.838 54.000 -0.093 0.000 1.180 400 D CB 0.253 40.837 40.800 -0.360 0.000 0.614 400 D HN 0.822 nan 8.370 nan 0.000 0.300 401 R N 1.302 121.796 120.500 -0.009 0.000 2.328 401 R HA -0.008 4.335 4.340 0.005 0.000 0.207 401 R C 1.629 178.031 176.300 0.171 0.000 1.056 401 R CA 0.757 56.912 56.100 0.092 0.000 1.016 401 R CB -0.101 30.233 30.300 0.058 0.000 0.872 401 R HN 0.233 nan 8.270 nan 0.000 0.471 402 V N 0.570 120.475 119.914 -0.016 0.000 2.759 402 V HA -0.171 3.952 4.120 0.005 0.000 0.256 402 V C 1.228 177.561 176.094 0.400 0.000 1.080 402 V CA 1.274 63.621 62.300 0.079 0.000 1.101 402 V CB -0.674 31.032 31.823 -0.195 0.000 0.698 402 V HN 0.291 nan 8.190 nan 0.000 0.477 403 Y N 0.662 121.152 120.300 0.316 0.000 2.490 403 Y HA 0.307 4.860 4.550 0.004 0.000 0.285 403 Y C 2.294 178.339 175.900 0.242 0.000 1.117 403 Y CA -0.115 58.139 58.100 0.258 0.000 1.262 403 Y CB -0.887 37.663 38.460 0.151 0.000 1.043 403 Y HN 0.246 nan 8.280 nan 0.000 0.553 404 G N 0.738 109.786 108.800 0.413 0.000 3.180 404 G HA2 0.334 4.297 3.960 0.005 0.000 0.246 404 G HA3 0.334 4.297 3.960 0.005 0.000 0.246 404 G C -0.079 174.976 174.900 0.258 0.000 0.939 404 G CA 0.573 45.853 45.100 0.300 0.000 1.920 404 G HN 0.317 nan 8.290 nan 0.000 0.612 405 A N 0.256 123.209 122.820 0.223 0.000 2.435 405 A HA 0.798 5.121 4.320 0.005 0.000 0.304 405 A C -0.712 176.929 177.584 0.095 0.000 1.064 405 A CA -0.708 51.396 52.037 0.112 0.000 0.727 405 A CB 1.513 20.586 19.000 0.121 0.000 1.284 405 A HN 0.264 nan 8.150 nan 0.000 0.415 406 I N 1.988 122.611 120.570 0.089 0.000 2.378 406 I HA 0.373 4.546 4.170 0.005 0.000 0.291 406 I C -0.897 175.292 176.117 0.121 0.000 0.992 406 I CA -0.263 61.076 61.300 0.064 0.000 1.154 406 I CB 1.617 39.637 38.000 0.033 0.000 1.315 406 I HN 0.477 nan 8.210 nan 0.000 0.448 407 I N 6.231 126.820 120.570 0.031 0.000 2.359 407 I HA 0.417 4.589 4.170 0.005 0.000 0.284 407 I C 0.123 176.265 176.117 0.041 0.000 1.018 407 I CA -0.314 60.995 61.300 0.014 0.000 1.173 407 I CB 1.404 39.306 38.000 -0.164 0.000 1.326 407 I HN 0.591 nan 8.210 nan 0.000 0.462 408 A N 7.034 129.900 122.820 0.077 0.000 2.322 408 A HA 0.467 4.789 4.320 0.005 0.000 0.327 408 A C -0.796 176.842 177.584 0.090 0.000 1.394 408 A CA -0.372 51.704 52.037 0.065 0.000 0.921 408 A CB 0.155 19.171 19.000 0.026 0.000 1.153 408 A HN 0.562 nan 8.150 nan 0.000 0.523 409 F N 3.379 123.319 119.950 -0.016 0.000 2.438 409 F HA 0.235 4.764 4.527 0.004 0.000 0.356 409 F C 1.087 176.880 175.800 -0.011 0.000 1.099 409 F CA -0.142 57.849 58.000 -0.015 0.000 1.185 409 F CB 0.177 39.168 39.000 -0.016 0.000 1.115 409 F HN 0.828 nan 8.300 nan 0.000 0.526 410 N N 3.628 121.760 118.700 -0.947 0.000 2.701 410 N HA -0.195 4.548 4.740 0.005 0.000 0.257 410 N C -1.519 173.795 175.510 -0.327 0.000 0.969 410 N CA 0.260 52.883 53.050 -0.710 0.000 0.786 410 N CB -0.364 37.536 38.487 -0.979 0.000 0.917 410 N HN 0.407 nan 8.380 nan 0.000 0.541 411 V N 0.836 120.634 119.914 -0.194 0.000 2.808 411 V HA 0.331 4.454 4.120 0.005 0.000 0.308 411 V C -0.395 175.656 176.094 -0.072 0.000 1.099 411 V CA -0.896 61.343 62.300 -0.102 0.000 0.920 411 V CB 1.973 33.765 31.823 -0.053 0.000 1.014 411 V HN 0.136 nan 8.190 nan 0.000 0.425 412 K N 3.078 123.443 120.400 -0.058 0.000 2.138 412 K HA 0.532 4.854 4.320 0.005 0.000 0.251 412 K C -0.852 175.729 176.600 -0.032 0.000 1.015 412 K CA -0.448 55.813 56.287 -0.044 0.000 0.917 412 K CB 1.422 33.898 32.500 -0.039 0.000 1.021 412 K HN 0.455 nan 8.250 nan 0.000 0.485 413 V N 3.802 123.699 119.914 -0.028 0.000 2.318 413 V HA 0.171 4.294 4.120 0.005 0.000 0.271 413 V C 0.242 176.325 176.094 -0.019 0.000 1.030 413 V CA -0.595 61.692 62.300 -0.022 0.000 0.844 413 V CB 0.431 32.240 31.823 -0.024 0.000 1.015 413 V HN 0.572 nan 8.190 nan 0.000 0.460 414 I N 7.819 128.380 120.570 -0.015 0.000 2.826 414 I HA -0.000 4.172 4.170 0.005 0.000 0.295 414 I C -0.953 175.157 176.117 -0.011 0.000 1.213 414 I CA -0.883 60.410 61.300 -0.013 0.000 1.436 414 I CB 0.576 38.570 38.000 -0.010 0.000 1.348 414 I HN 0.449 nan 8.210 nan 0.000 0.570 415 P HA -0.253 nan 4.420 nan 0.000 0.216 415 P C 1.720 179.015 177.300 -0.008 0.000 1.154 415 P CA 1.406 64.500 63.100 -0.010 0.000 0.865 415 P CB 0.139 31.834 31.700 -0.009 0.000 0.789 416 S N -1.511 114.185 115.700 -0.006 0.000 2.440 416 S HA -0.163 4.310 4.470 0.005 0.000 0.238 416 S C 1.716 176.314 174.600 -0.004 0.000 1.010 416 S CA 1.422 59.619 58.200 -0.004 0.000 0.972 416 S CB -0.706 62.492 63.200 -0.004 0.000 0.774 416 S HN 0.128 nan 8.310 nan 0.000 0.501 417 A N -0.318 122.499 122.820 -0.005 0.000 2.229 417 A HA 0.727 5.050 4.320 0.005 0.000 0.211 417 A C 2.048 179.628 177.584 -0.007 0.000 1.193 417 A CA 0.678 52.712 52.037 -0.005 0.000 0.879 417 A CB -0.526 18.471 19.000 -0.005 0.000 0.911 417 A HN 0.628 nan 8.150 nan 0.000 0.492 418 A N -0.181 122.633 122.820 -0.010 0.000 2.167 418 A HA 0.109 4.432 4.320 0.005 0.000 0.214 418 A C 2.110 179.688 177.584 -0.010 0.000 1.151 418 A CA 1.736 53.766 52.037 -0.013 0.000 0.735 418 A CB -0.339 18.652 19.000 -0.015 0.000 0.802 418 A HN 0.710 nan 8.150 nan 0.000 0.467 419 Q N -1.767 118.029 119.800 -0.007 0.000 2.387 419 Q HA 0.142 4.485 4.340 0.005 0.000 0.208 419 Q C 1.428 177.428 176.000 -0.001 0.000 0.935 419 Q CA 0.747 56.548 55.803 -0.004 0.000 0.891 419 Q CB -0.774 27.962 28.738 -0.003 0.000 1.007 419 Q HN 0.602 nan 8.270 nan 0.000 0.548 420 E N 0.183 120.383 120.200 -0.000 0.000 2.438 420 E HA 0.083 4.436 4.350 0.005 0.000 0.192 420 E C 0.717 177.320 176.600 0.005 0.000 1.110 420 E CA 0.209 56.611 56.400 0.003 0.000 0.893 420 E CB 0.126 29.828 29.700 0.004 0.000 0.990 420 E HN 0.458 nan 8.360 nan 0.000 0.490 421 L N -0.577 120.647 121.223 0.001 0.000 2.878 421 L HA 0.147 4.490 4.340 0.005 0.000 0.253 421 L C 1.555 178.425 176.870 -0.000 0.000 1.135 421 L CA 0.144 54.985 54.840 0.001 0.000 0.943 421 L CB 0.205 42.260 42.059 -0.007 0.000 1.307 421 L HN -0.228 nan 8.230 nan 0.000 0.545 422 K N 1.477 121.877 120.400 -0.000 0.000 2.052 422 K HA -0.159 4.163 4.320 0.005 0.000 0.215 422 K C 0.501 177.105 176.600 0.005 0.000 1.053 422 K CA 1.312 57.599 56.287 -0.000 0.000 0.934 422 K CB -1.384 31.117 32.500 0.001 0.000 0.717 422 K HN 0.695 nan 8.250 nan 0.000 0.450 423 N N 2.142 120.848 118.700 0.010 0.000 2.417 423 N HA -0.059 4.683 4.740 0.005 0.000 0.272 423 N C -0.187 175.336 175.510 0.022 0.000 1.304 423 N CA 0.320 53.380 53.050 0.017 0.000 0.906 423 N CB 0.490 38.989 38.487 0.020 0.000 1.135 423 N HN -0.114 nan 8.380 nan 0.000 0.483 424 S N 2.196 117.911 115.700 0.026 0.000 2.688 424 S HA -0.044 4.429 4.470 0.005 0.000 0.248 424 S C 0.404 175.037 174.600 0.056 0.000 1.361 424 S CA 0.563 58.784 58.200 0.036 0.000 0.979 424 S CB 0.016 63.241 63.200 0.041 0.000 0.947 424 S HN 0.831 nan 8.310 nan 0.000 0.545 425 D N -1.253 119.198 120.400 0.084 0.000 2.202 425 D HA -0.155 4.488 4.640 0.005 0.000 0.165 425 D C -0.081 176.308 176.300 0.149 0.000 1.170 425 D CA 1.580 55.649 54.000 0.115 0.000 1.110 425 D CB -1.329 39.523 40.800 0.087 0.000 1.160 425 D HN 0.584 nan 8.370 nan 0.000 0.496 426 I N -1.296 119.335 120.570 0.100 0.000 2.405 426 I HA 0.530 4.703 4.170 0.005 0.000 0.280 426 I C 0.012 176.129 176.117 -0.000 0.000 1.027 426 I CA -1.097 60.252 61.300 0.082 0.000 1.161 426 I CB 1.522 39.556 38.000 0.058 0.000 1.300 426 I HN -0.262 nan 8.210 nan 0.000 0.463 427 K N 5.448 125.805 120.400 -0.073 0.000 2.298 427 K HA 0.438 4.761 4.320 0.005 0.000 0.280 427 K C -1.093 175.285 176.600 -0.370 0.000 1.032 427 K CA -0.309 55.761 56.287 -0.362 0.000 0.958 427 K CB 1.185 33.151 32.500 -0.890 0.000 0.978 427 K HN 0.722 nan 8.250 nan 0.000 0.472 428 L N 6.082 127.066 121.223 -0.399 0.000 2.316 428 L HA 0.493 4.836 4.340 0.005 0.000 0.280 428 L C -1.662 175.027 176.870 -0.302 0.000 1.006 428 L CA -0.215 54.492 54.840 -0.222 0.000 0.836 428 L CB 0.284 42.270 42.059 -0.121 0.000 1.221 428 L HN 0.484 nan 8.230 nan 0.000 0.418 429 F N 3.770 123.636 119.950 -0.140 0.000 2.391 429 F HA 0.545 5.075 4.527 0.004 0.000 0.359 429 F C 0.540 176.306 175.800 -0.057 0.000 1.122 429 F CA -0.289 57.653 58.000 -0.097 0.000 1.120 429 F CB 0.877 39.828 39.000 -0.081 0.000 1.142 429 F HN 0.459 nan 8.300 nan 0.000 0.483 430 Q N 1.759 121.610 119.800 0.084 0.000 2.301 430 Q HA 0.849 5.192 4.340 0.005 0.000 0.267 430 Q C -0.080 175.937 176.000 0.028 0.000 1.035 430 Q CA -1.142 54.682 55.803 0.035 0.000 0.856 430 Q CB 2.879 31.607 28.738 -0.016 0.000 1.337 430 Q HN 0.927 nan 8.270 nan 0.000 0.450 431 G N 0.856 109.650 108.800 -0.010 0.000 2.340 431 G HA2 0.060 4.023 3.960 0.005 0.000 0.300 431 G HA3 0.060 4.023 3.960 0.005 0.000 0.300 431 G C -0.919 173.915 174.900 -0.110 0.000 1.488 431 G CA -0.713 44.371 45.100 -0.028 0.000 0.878 431 G HN 0.713 nan 8.290 nan 0.000 0.618 432 N N -1.741 116.891 118.700 -0.114 0.000 2.203 432 N HA 0.316 5.059 4.740 0.005 0.000 0.207 432 N C -0.208 175.371 175.510 0.115 0.000 1.130 432 N CA -0.031 52.884 53.050 -0.224 0.000 0.861 432 N CB 1.354 39.733 38.487 -0.181 0.000 1.005 432 N HN 0.458 nan 8.380 nan 0.000 0.507 433 V N 1.259 121.290 119.914 0.194 0.000 2.483 433 V HA 0.323 4.446 4.120 0.005 0.000 0.297 433 V C 1.216 177.382 176.094 0.121 0.000 1.027 433 V CA -0.836 61.562 62.300 0.163 0.000 0.855 433 V CB 1.561 33.312 31.823 -0.120 0.000 0.995 433 V HN 0.089 nan 8.190 nan 0.000 0.424 434 I N 3.179 123.792 120.570 0.072 0.000 2.252 434 I HA -0.221 3.952 4.170 0.005 0.000 0.245 434 I C 2.329 178.439 176.117 -0.012 0.000 1.102 434 I CA 2.000 63.258 61.300 -0.070 0.000 1.385 434 I CB -0.251 37.593 38.000 -0.260 0.000 1.064 434 I HN 0.937 nan 8.210 nan 0.000 0.414 435 Y N 1.097 121.404 120.300 0.010 0.000 2.242 435 Y HA -0.052 4.500 4.550 0.004 0.000 0.291 435 Y C 2.540 178.473 175.900 0.055 0.000 1.137 435 Y CA 0.599 58.715 58.100 0.026 0.000 1.181 435 Y CB -0.907 37.572 38.460 0.031 0.000 0.989 435 Y HN -0.105 nan 8.280 nan 0.000 0.527 436 R N 1.295 121.462 120.500 -0.555 0.000 2.080 436 R HA -0.062 4.281 4.340 0.005 0.000 0.236 436 R C 1.242 177.518 176.300 -0.040 0.000 1.137 436 R CA 0.985 56.912 56.100 -0.288 0.000 0.943 436 R CB -0.935 29.160 30.300 -0.342 0.000 0.846 436 R HN 0.358 nan 8.270 nan 0.000 0.431 440 E N 0.795 121.101 120.200 0.177 0.000 2.130 440 E HA -0.235 4.118 4.350 0.005 0.000 0.196 440 E C 1.736 178.566 176.600 0.383 0.000 0.998 440 E CA 1.693 58.273 56.400 0.300 0.000 0.806 440 E CB -0.122 29.814 29.700 0.393 0.000 0.738 440 E HN 0.206 nan 8.360 nan 0.000 0.459 441 Y N 1.905 122.156 120.300 -0.082 0.000 2.089 441 Y HA -0.212 4.340 4.550 0.004 0.000 0.282 441 Y C 1.974 177.957 175.900 0.138 0.000 1.139 441 Y CA 1.842 59.769 58.100 -0.289 0.000 1.123 441 Y CB -0.242 37.919 38.460 -0.498 0.000 0.980 441 Y HN -0.037 nan 8.280 nan 0.000 0.493 442 E N 0.016 120.212 120.200 -0.006 0.000 2.070 442 E HA -0.298 4.055 4.350 0.005 0.000 0.197 442 E C 2.138 178.718 176.600 -0.035 0.000 1.004 442 E CA 1.851 58.209 56.400 -0.069 0.000 0.805 442 E CB -0.278 29.446 29.700 0.040 0.000 0.744 442 E HN 0.811 nan 8.360 nan 0.000 0.451 443 E N 0.116 120.358 120.200 0.070 0.000 2.072 443 E HA -0.225 4.128 4.350 0.005 0.000 0.191 443 E C 2.006 178.666 176.600 0.099 0.000 0.985 443 E CA 0.918 57.363 56.400 0.075 0.000 0.801 443 E CB -0.619 29.148 29.700 0.111 0.000 0.750 443 E HN 0.365 nan 8.360 nan 0.000 0.452 444 W N 2.407 123.722 121.300 0.025 0.000 2.318 444 W HA -0.234 4.429 4.660 0.004 0.000 0.313 444 W C 2.101 178.587 176.519 -0.055 0.000 1.221 444 W CA 2.146 59.528 57.345 0.061 0.000 1.266 444 W CB -0.414 29.229 29.460 0.305 0.000 1.150 444 W HN -0.085 nan 8.180 nan 0.000 0.496 445 V N 1.410 121.241 119.914 -0.139 0.000 2.490 445 V HA -0.308 3.815 4.120 0.005 0.000 0.250 445 V C 2.558 178.468 176.094 -0.307 0.000 1.061 445 V CA 2.228 64.303 62.300 -0.376 0.000 1.064 445 V CB -1.119 30.472 31.823 -0.386 0.000 0.670 445 V HN 0.262 nan 8.190 nan 0.000 0.461 446 R N 0.422 120.806 120.500 -0.193 0.000 2.080 446 R HA -0.156 4.187 4.340 0.005 0.000 0.236 446 R C 2.426 178.627 176.300 -0.164 0.000 1.137 446 R CA 1.993 58.010 56.100 -0.139 0.000 0.943 446 R CB -0.837 29.421 30.300 -0.071 0.000 0.846 446 R HN 0.525 nan 8.270 nan 0.000 0.431 447 G N 1.390 110.079 108.800 -0.184 0.000 2.433 447 G HA2 -0.204 3.759 3.960 0.005 0.000 0.216 447 G HA3 -0.204 3.759 3.960 0.005 0.000 0.216 447 G C 1.381 176.133 174.900 -0.247 0.000 1.186 447 G CA 0.598 45.588 45.100 -0.183 0.000 0.779 447 G HN 0.240 nan 8.290 nan 0.000 0.543 448 I N 1.148 121.470 120.570 -0.413 0.000 2.850 448 I HA -0.045 4.128 4.170 0.005 0.000 0.266 448 I C 2.304 178.243 176.117 -0.296 0.000 1.257 448 I CA 1.073 62.116 61.300 -0.429 0.000 1.465 448 I CB -0.439 37.115 38.000 -0.743 0.000 1.091 448 I HN 0.226 nan 8.210 nan 0.000 0.467 449 E N 1.050 121.098 120.200 -0.252 0.000 2.276 449 E HA -0.072 4.281 4.350 0.005 0.000 0.193 449 E C 1.921 178.442 176.600 -0.133 0.000 0.983 449 E CA 0.806 57.094 56.400 -0.187 0.000 0.861 449 E CB 0.235 29.834 29.700 -0.169 0.000 0.817 449 E HN 0.454 nan 8.360 nan 0.000 0.485 450 E N 0.218 120.348 120.200 -0.116 0.000 2.102 450 E HA -0.005 4.348 4.350 0.005 0.000 0.190 450 E C 0.408 176.975 176.600 -0.055 0.000 0.971 450 E CA 0.371 56.729 56.400 -0.070 0.000 0.821 450 E CB 0.069 29.735 29.700 -0.057 0.000 0.777 450 E HN 0.245 nan 8.360 nan 0.000 0.460 451 E N 1.132 121.284 120.200 -0.081 0.000 2.705 451 E HA -0.059 4.294 4.350 0.005 0.000 0.272 451 E C 0.630 177.195 176.600 -0.058 0.000 1.528 451 E CA 0.050 56.412 56.400 -0.063 0.000 1.750 451 E CB -0.009 29.637 29.700 -0.088 0.000 1.439 451 E HN 0.059 nan 8.360 nan 0.000 0.449 452 K N -2.737 117.640 120.400 -0.037 0.000 3.003 452 K HA -0.053 4.269 4.320 0.005 0.000 0.213 452 K C 1.956 178.582 176.600 0.044 0.000 1.785 452 K CA 0.386 56.656 56.287 -0.028 0.000 1.275 452 K CB -0.649 31.793 32.500 -0.098 0.000 2.112 452 K HN 0.110 nan 8.250 nan 0.000 0.542 453 K N 1.652 122.066 120.400 0.022 0.000 2.034 453 K HA -0.208 4.114 4.320 0.005 0.000 0.214 453 K C 2.416 179.215 176.600 0.331 0.000 1.051 453 K CA 2.222 58.608 56.287 0.164 0.000 0.931 453 K CB -1.770 30.789 32.500 0.099 0.000 0.715 453 K HN 0.523 nan 8.250 nan 0.000 0.446 454 K N 1.065 121.558 120.400 0.156 0.000 2.015 454 K HA -0.271 4.052 4.320 0.005 0.000 0.220 454 K C 2.499 179.175 176.600 0.128 0.000 1.055 454 K CA 2.675 59.031 56.287 0.114 0.000 0.951 454 K CB -1.319 31.214 32.500 0.054 0.000 0.725 454 K HN 0.645 nan 8.250 nan 0.000 0.449 455 K N 0.277 120.746 120.400 0.115 0.000 2.089 455 K HA -0.140 4.183 4.320 0.005 0.000 0.210 455 K C 1.238 177.941 176.600 0.173 0.000 1.048 455 K CA 1.777 58.131 56.287 0.111 0.000 0.926 455 K CB -0.930 31.622 32.500 0.086 0.000 0.714 455 K HN 0.685 nan 8.250 nan 0.000 0.448 459 A N 1.514 124.298 122.820 -0.060 0.000 2.248 459 A HA 0.116 4.439 4.320 0.005 0.000 0.210 459 A C 0.951 178.505 177.584 -0.051 0.000 1.174 459 A CA 0.453 52.461 52.037 -0.048 0.000 0.750 459 A CB -0.587 18.384 19.000 -0.048 0.000 0.780 459 A HN 0.171 nan 8.150 nan 0.000 0.478 460 I N 0.234 120.731 120.570 -0.121 0.000 2.359 460 I HA 0.262 4.435 4.170 0.005 0.000 0.294 460 I C -0.369 175.631 176.117 -0.196 0.000 0.987 460 I CA -0.579 60.671 61.300 -0.084 0.000 1.225 460 I CB 1.680 39.585 38.000 -0.159 0.000 1.366 460 I HN 0.019 nan 8.210 nan 0.000 0.466 461 I N 7.144 127.416 120.570 -0.495 0.000 2.372 461 I HA 0.078 4.251 4.170 0.005 0.000 0.298 461 I C 0.560 176.444 176.117 -0.388 0.000 1.137 461 I CA -0.119 60.801 61.300 -0.633 0.000 1.314 461 I CB -0.331 37.140 38.000 -0.883 0.000 1.444 461 I HN 0.562 nan 8.210 nan 0.000 0.541 462 K N 7.108 127.396 120.400 -0.187 0.000 2.187 462 K HA 0.275 4.598 4.320 0.005 0.000 0.247 462 K C -2.351 174.230 176.600 -0.032 0.000 1.019 462 K CA -1.379 54.879 56.287 -0.047 0.000 0.893 462 K CB -0.084 32.449 32.500 0.054 0.000 1.025 462 K HN 0.211 nan 8.250 nan 0.000 0.500 463 P HA 0.187 nan 4.420 nan 0.000 0.281 463 P C -1.607 175.744 177.300 0.084 0.000 1.252 463 P CA -0.211 62.920 63.100 0.052 0.000 0.778 463 P CB 1.350 33.090 31.700 0.067 0.000 0.895 464 A N 1.903 124.781 122.820 0.097 0.000 2.547 464 A HA 0.672 4.995 4.320 0.005 0.000 0.297 464 A C -0.901 176.708 177.584 0.042 0.000 1.056 464 A CA -0.487 51.602 52.037 0.088 0.000 0.688 464 A CB 1.475 20.563 19.000 0.146 0.000 1.282 464 A HN 0.350 nan 8.150 nan 0.000 0.400 465 S N 0.498 116.184 115.700 -0.024 0.000 2.536 465 S HA 0.841 5.314 4.470 0.005 0.000 0.298 465 S C -1.262 173.242 174.600 -0.161 0.000 1.083 465 S CA -0.341 57.758 58.200 -0.170 0.000 0.995 465 S CB 0.799 63.894 63.200 -0.176 0.000 1.058 465 S HN 0.745 nan 8.310 nan 0.000 0.488 466 I N 2.879 123.307 120.570 -0.236 0.000 2.619 466 I HA 0.532 4.705 4.170 0.005 0.000 0.292 466 I C -0.485 175.545 176.117 -0.145 0.000 1.100 466 I CA -0.460 60.755 61.300 -0.143 0.000 1.043 466 I CB 2.178 40.124 38.000 -0.090 0.000 1.239 466 I HN 0.692 nan 8.210 nan 0.000 0.420 467 R N 6.874 127.325 120.500 -0.081 0.000 2.387 467 R HA 0.615 4.958 4.340 0.005 0.000 0.314 467 R C -1.578 174.719 176.300 -0.005 0.000 0.958 467 R CA -0.614 55.457 56.100 -0.048 0.000 0.846 467 R CB 0.943 31.223 30.300 -0.034 0.000 1.147 467 R HN 0.626 nan 8.270 nan 0.000 0.447 468 L N 6.920 128.153 121.223 0.017 0.000 2.385 468 L HA 0.254 4.596 4.340 0.005 0.000 0.285 468 L C 0.286 177.206 176.870 0.083 0.000 1.125 468 L CA -0.346 54.537 54.840 0.072 0.000 0.890 468 L CB 0.338 42.457 42.059 0.099 0.000 1.251 468 L HN 0.583 nan 8.230 nan 0.000 0.445 469 I N 5.377 125.989 120.570 0.070 0.000 2.821 469 I HA -0.039 4.134 4.170 0.005 0.000 0.294 469 I C -1.801 174.343 176.117 0.044 0.000 1.210 469 I CA -1.236 60.093 61.300 0.049 0.000 1.430 469 I CB 0.039 38.065 38.000 0.045 0.000 1.356 469 I HN 0.315 nan 8.210 nan 0.000 0.563 470 P HA 0.109 nan 4.420 nan 0.000 0.272 470 P C -0.370 176.909 177.300 -0.034 0.000 1.230 470 P CA -0.354 62.751 63.100 0.009 0.000 0.788 470 P CB 0.420 32.127 31.700 0.013 0.000 0.949 471 K N -0.218 120.139 120.400 -0.071 0.000 3.209 471 K HA -0.163 4.160 4.320 0.005 0.000 0.289 471 K C -0.403 176.089 176.600 -0.179 0.000 1.191 471 K CA 0.459 56.677 56.287 -0.115 0.000 0.851 471 K CB -1.936 30.518 32.500 -0.077 0.000 1.242 471 K HN 0.382 nan 8.250 nan 0.000 0.480 472 L N 1.257 122.355 121.223 -0.208 0.000 2.783 472 L HA 0.235 4.578 4.340 0.005 0.000 0.265 472 L C -0.617 175.993 176.870 -0.434 0.000 1.398 472 L CA -0.647 54.008 54.840 -0.309 0.000 0.802 472 L CB 1.355 43.367 42.059 -0.078 0.000 1.126 472 L HN -0.133 nan 8.230 nan 0.000 0.529 473 V N 0.397 119.974 119.914 -0.561 0.000 2.350 473 V HA 0.220 4.343 4.120 0.005 0.000 0.276 473 V C 0.512 176.270 176.094 -0.559 0.000 1.028 473 V CA -0.042 61.902 62.300 -0.594 0.000 0.860 473 V CB 1.245 32.646 31.823 -0.703 0.000 0.990 473 V HN 0.349 nan 8.190 nan 0.000 0.453 474 F N 2.944 122.806 119.950 -0.146 0.000 2.714 474 F HA 0.384 4.913 4.527 0.004 0.000 0.294 474 F C 1.184 176.949 175.800 -0.058 0.000 1.120 474 F CA 0.079 58.032 58.000 -0.077 0.000 1.398 474 F CB 0.424 39.400 39.000 -0.041 0.000 1.120 474 F HN 0.344 nan 8.300 nan 0.000 0.589 475 R N 0.067 120.616 120.500 0.082 0.000 2.563 475 R HA 0.115 4.458 4.340 0.005 0.000 0.262 475 R C 0.260 176.613 176.300 0.089 0.000 1.128 475 R CA -0.280 55.865 56.100 0.075 0.000 0.969 475 R CB 1.394 31.760 30.300 0.110 0.000 1.251 475 R HN 0.089 nan 8.270 nan 0.000 0.442 476 Q N 1.449 121.295 119.800 0.077 0.000 1.961 476 Q HA 0.019 4.361 4.340 0.005 0.000 0.197 476 Q C 0.507 176.609 176.000 0.171 0.000 0.977 476 Q CA 1.724 57.619 55.803 0.152 0.000 0.830 476 Q CB 0.071 28.861 28.738 0.087 0.000 0.896 476 Q HN 0.671 nan 8.270 nan 0.000 0.437 477 S N -0.980 114.777 115.700 0.095 0.000 2.561 477 S HA 0.531 5.004 4.470 0.005 0.000 0.282 477 S C 0.099 174.732 174.600 0.055 0.000 1.123 477 S CA -0.009 58.230 58.200 0.065 0.000 1.011 477 S CB 1.355 64.580 63.200 0.042 0.000 1.244 477 S HN 0.495 nan 8.310 nan 0.000 0.503 478 K N -0.161 120.259 120.400 0.035 0.000 1.850 478 K HA -0.148 4.175 4.320 0.005 0.000 0.415 478 K C -3.108 173.512 176.600 0.034 0.000 1.767 478 K CA 0.987 57.291 56.287 0.029 0.000 0.759 478 K CB -2.791 29.728 32.500 0.031 0.000 1.141 478 K HN 0.849 nan 8.250 nan 0.000 0.757 479 P HA 0.407 nan 4.420 nan 0.000 0.271 479 P C -0.882 176.460 177.300 0.070 0.000 1.220 479 P CA 0.663 63.785 63.100 0.037 0.000 0.768 479 P CB 0.892 32.610 31.700 0.031 0.000 0.848 480 A N 4.319 127.185 122.820 0.077 0.000 2.407 480 A HA 0.513 4.835 4.320 0.005 0.000 0.248 480 A C -0.054 177.649 177.584 0.197 0.000 1.082 480 A CA -0.094 52.042 52.037 0.166 0.000 0.785 480 A CB -0.233 18.820 19.000 0.088 0.000 1.020 480 A HN 0.523 nan 8.150 nan 0.000 0.489 481 I N 1.237 121.983 120.570 0.293 0.000 2.548 481 I HA 0.573 4.746 4.170 0.005 0.000 0.287 481 I C 0.353 176.673 176.117 0.339 0.000 1.103 481 I CA -0.169 61.280 61.300 0.249 0.000 1.049 481 I CB 2.332 40.436 38.000 0.173 0.000 1.232 481 I HN 0.818 nan 8.210 nan 0.000 0.429 482 G N 3.212 112.216 108.800 0.339 0.000 2.695 482 G HA2 0.639 4.602 3.960 0.005 0.000 0.290 482 G HA3 0.639 4.602 3.960 0.005 0.000 0.290 482 G C -0.840 174.228 174.900 0.280 0.000 1.410 482 G CA -0.785 44.517 45.100 0.337 0.000 0.844 482 G HN 0.699 nan 8.290 nan 0.000 0.478 483 G N -1.210 107.747 108.800 0.261 0.000 2.442 483 G HA2 0.534 4.496 3.960 0.005 0.000 0.249 483 G HA3 0.534 4.496 3.960 0.005 0.000 0.249 483 G C -0.663 174.312 174.900 0.125 0.000 1.263 483 G CA -0.008 45.207 45.100 0.192 0.000 0.846 483 G HN 0.879 nan 8.290 nan 0.000 0.555 484 V N 1.355 121.317 119.914 0.080 0.000 3.049 484 V HA 0.492 4.615 4.120 0.005 0.000 0.309 484 V C -0.489 175.618 176.094 0.023 0.000 1.148 484 V CA -0.888 61.441 62.300 0.049 0.000 0.990 484 V CB 2.276 34.120 31.823 0.036 0.000 1.039 484 V HN 0.887 nan 8.190 nan 0.000 0.430 485 E N 1.581 121.786 120.200 0.007 0.000 2.187 485 E HA 0.599 4.952 4.350 0.005 0.000 0.268 485 E C -1.531 175.057 176.600 -0.020 0.000 0.896 485 E CA -0.583 55.814 56.400 -0.004 0.000 0.766 485 E CB 2.224 31.923 29.700 -0.002 0.000 1.142 485 E HN 0.475 nan 8.360 nan 0.000 0.408 486 V N 6.652 126.553 119.914 -0.021 0.000 2.427 486 V HA 0.047 4.170 4.120 0.005 0.000 0.268 486 V C 1.303 177.381 176.094 -0.027 0.000 1.046 486 V CA 0.151 62.434 62.300 -0.028 0.000 0.970 486 V CB 0.673 32.481 31.823 -0.025 0.000 1.001 486 V HN 0.820 nan 8.190 nan 0.000 0.476 487 L N 3.725 124.925 121.223 -0.040 0.000 2.034 487 L HA 0.124 4.466 4.340 0.005 0.000 0.203 487 L C 1.130 177.992 176.870 -0.015 0.000 1.074 487 L CA 1.260 56.080 54.840 -0.033 0.000 0.748 487 L CB -0.096 41.927 42.059 -0.059 0.000 0.905 487 L HN 0.847 nan 8.230 nan 0.000 0.439 488 T N -2.738 111.809 114.554 -0.012 0.000 2.916 488 T HA 0.643 4.995 4.350 0.005 0.000 0.305 488 T C -0.092 174.620 174.700 0.019 0.000 1.119 488 T CA -0.189 61.917 62.100 0.010 0.000 1.008 488 T CB 2.290 71.173 68.868 0.025 0.000 1.129 488 T HN 0.552 nan 8.240 nan 0.000 0.480 489 G N 0.629 109.444 108.800 0.024 0.000 2.527 489 G HA2 0.095 4.058 3.960 0.005 0.000 0.227 489 G HA3 0.095 4.058 3.960 0.005 0.000 0.227 489 G C -1.018 173.897 174.900 0.025 0.000 1.291 489 G CA -0.329 44.792 45.100 0.035 0.000 0.904 489 G HN 1.735 nan 8.290 nan 0.000 0.577 490 V N 0.338 120.277 119.914 0.042 0.000 2.567 490 V HA 0.557 4.679 4.120 0.005 0.000 0.298 490 V C -0.176 175.914 176.094 -0.007 0.000 1.047 490 V CA -0.242 62.059 62.300 0.002 0.000 0.880 490 V CB 1.436 33.253 31.823 -0.011 0.000 1.009 490 V HN 1.056 nan 8.190 nan 0.000 0.429 491 I N 5.748 126.267 120.570 -0.085 0.000 2.396 491 I HA 0.571 4.744 4.170 0.005 0.000 0.292 491 I C 0.246 176.064 176.117 -0.499 0.000 0.999 491 I CA 0.343 61.531 61.300 -0.187 0.000 1.310 491 I CB 0.751 38.709 38.000 -0.069 0.000 1.404 491 I HN 0.599 nan 8.210 nan 0.000 0.496 492 R N 4.718 124.510 120.500 -1.181 0.000 2.832 492 R HA 0.376 4.719 4.340 0.005 0.000 0.271 492 R C -0.864 175.111 176.300 -0.541 0.000 0.996 492 R CA -0.999 54.559 56.100 -0.903 0.000 0.977 492 R CB 1.275 30.935 30.300 -1.067 0.000 1.168 492 R HN 0.618 nan 8.270 nan 0.000 0.482 493 Q N 0.588 120.221 119.800 -0.279 0.000 2.255 493 Q HA 0.112 4.455 4.340 0.005 0.000 0.280 493 Q C 0.432 176.393 176.000 -0.066 0.000 1.068 493 Q CA 1.481 57.204 55.803 -0.132 0.000 0.911 493 Q CB 0.275 28.958 28.738 -0.091 0.000 1.157 493 Q HN 0.882 nan 8.270 nan 0.000 0.380 494 G N 3.185 111.984 108.800 -0.001 0.000 2.259 494 G HA2 -0.287 3.676 3.960 0.005 0.000 0.217 494 G HA3 -0.287 3.676 3.960 0.005 0.000 0.217 494 G C -0.251 174.748 174.900 0.164 0.000 1.001 494 G CA -0.236 44.904 45.100 0.066 0.000 0.627 494 G HN 0.697 nan 8.290 nan 0.000 0.501 495 Y N 2.212 122.483 120.300 -0.048 0.000 2.811 495 Y HA 0.254 4.806 4.550 0.004 0.000 0.334 495 Y C -1.689 174.183 175.900 -0.047 0.000 1.247 495 Y CA -1.076 56.990 58.100 -0.056 0.000 1.526 495 Y CB 0.581 39.008 38.460 -0.054 0.000 1.284 495 Y HN 0.110 nan 8.280 nan 0.000 0.586 496 P HA 0.220 nan 4.420 nan 0.000 0.284 496 P C -0.806 176.503 177.300 0.015 0.000 1.253 496 P CA -0.026 63.078 63.100 0.007 0.000 0.800 496 P CB 0.950 32.627 31.700 -0.039 0.000 0.961 500 D N -0.533 119.932 120.400 0.108 0.000 2.347 500 D HA 0.094 4.736 4.640 0.005 0.000 0.215 500 D C -0.380 175.901 176.300 -0.032 0.000 0.976 500 D CA 0.918 54.962 54.000 0.074 0.000 0.884 500 D CB 0.275 41.140 40.800 0.109 0.000 0.915 500 D HN 0.318 nan 8.370 nan 0.000 0.526 501 D N -1.037 119.355 120.400 -0.013 0.000 2.643 501 D HA 0.257 4.899 4.640 0.005 0.000 0.244 501 D C 1.283 177.558 176.300 -0.042 0.000 1.257 501 D CA 0.271 54.251 54.000 -0.033 0.000 0.831 501 D CB 0.452 41.244 40.800 -0.012 0.000 1.043 501 D HN 0.190 nan 8.370 nan 0.000 0.488 502 G N 1.035 109.802 108.800 -0.054 0.000 2.196 502 G HA2 -0.345 3.617 3.960 0.005 0.000 0.268 502 G HA3 -0.345 3.617 3.960 0.005 0.000 0.268 502 G C 0.229 175.110 174.900 -0.030 0.000 0.975 502 G CA 0.181 45.249 45.100 -0.054 0.000 0.648 502 G HN 0.428 nan 8.290 nan 0.000 0.538 503 E N 0.941 121.132 120.200 -0.016 0.000 2.373 503 E HA 0.391 4.744 4.350 0.005 0.000 0.267 503 E C 0.318 176.911 176.600 -0.010 0.000 1.032 503 E CA 0.058 56.451 56.400 -0.012 0.000 0.889 503 E CB 0.571 30.268 29.700 -0.004 0.000 0.984 503 E HN 0.116 nan 8.360 nan 0.000 0.425 504 T N 1.920 116.465 114.554 -0.015 0.000 2.901 504 T HA 0.078 4.431 4.350 0.005 0.000 0.301 504 T C 0.828 175.513 174.700 -0.024 0.000 1.012 504 T CA -0.290 61.800 62.100 -0.017 0.000 1.135 504 T CB 0.936 69.793 68.868 -0.019 0.000 0.936 504 T HN 0.242 nan 8.240 nan 0.000 0.539 505 V N 2.010 121.906 119.914 -0.030 0.000 3.219 505 V HA 0.523 4.645 4.120 0.005 0.000 0.240 505 V C 1.059 177.118 176.094 -0.058 0.000 1.222 505 V CA 0.926 63.194 62.300 -0.054 0.000 1.181 505 V CB 0.348 32.130 31.823 -0.068 0.000 0.941 505 V HN 1.074 nan 8.190 nan 0.000 0.471 506 G N -0.599 108.177 108.800 -0.041 0.000 2.317 506 G HA2 0.437 4.399 3.960 0.005 0.000 0.293 506 G HA3 0.437 4.399 3.960 0.005 0.000 0.293 506 G C -1.313 173.577 174.900 -0.017 0.000 1.287 506 G CA 0.045 45.124 45.100 -0.034 0.000 0.850 506 G HN -0.059 nan 8.290 nan 0.000 0.515 507 T N 0.119 114.667 114.554 -0.010 0.000 2.861 507 T HA 0.526 4.879 4.350 0.005 0.000 0.287 507 T C -0.045 174.659 174.700 0.006 0.000 1.003 507 T CA -0.442 61.662 62.100 0.007 0.000 0.977 507 T CB 1.948 70.821 68.868 0.009 0.000 0.996 507 T HN 0.738 nan 8.240 nan 0.000 0.448 508 V N 3.361 123.286 119.914 0.018 0.000 2.420 508 V HA 0.033 4.156 4.120 0.005 0.000 0.274 508 V C 1.571 177.661 176.094 -0.007 0.000 1.003 508 V CA 0.481 62.782 62.300 0.001 0.000 1.092 508 V CB 0.038 31.856 31.823 -0.008 0.000 1.002 508 V HN 0.986 nan 8.190 nan 0.000 0.473 509 E N 3.602 123.797 120.200 -0.008 0.000 2.060 509 E HA 0.008 4.361 4.350 0.005 0.000 0.189 509 E C 0.887 177.475 176.600 -0.020 0.000 0.974 509 E CA 0.976 57.370 56.400 -0.010 0.000 0.808 509 E CB 0.451 30.148 29.700 -0.004 0.000 0.768 509 E HN 0.880 nan 8.360 nan 0.000 0.453 513 D N 3.950 124.321 120.400 -0.048 0.000 2.373 513 D HA 0.354 4.997 4.640 0.005 0.000 0.227 513 D C 0.057 176.334 176.300 -0.038 0.000 1.091 513 D CA 0.377 54.354 54.000 -0.038 0.000 0.840 513 D CB 0.757 41.538 40.800 -0.031 0.000 1.060 513 D HN 0.706 nan 8.370 nan 0.000 0.502 514 K N 1.948 122.325 120.400 -0.038 0.000 4.289 514 K HA -0.254 4.069 4.320 0.005 0.000 0.230 514 K C 1.133 177.703 176.600 -0.050 0.000 0.717 514 K CA 1.871 58.136 56.287 -0.037 0.000 0.703 514 K CB -1.409 31.077 32.500 -0.024 0.000 0.779 514 K HN 0.501 nan 8.250 nan 0.000 0.801 515 G N 1.316 110.091 108.800 -0.041 0.000 3.192 515 G HA2 0.131 4.094 3.960 0.005 0.000 0.239 515 G HA3 0.131 4.094 3.960 0.005 0.000 0.239 515 G C -0.419 174.457 174.900 -0.041 0.000 1.084 515 G CA -0.147 44.926 45.100 -0.044 0.000 0.784 515 G HN 0.345 nan 8.290 nan 0.000 0.540 516 E N 0.785 120.962 120.200 -0.039 0.000 2.229 516 E HA 0.189 4.542 4.350 0.005 0.000 0.283 516 E C -0.681 175.894 176.600 -0.042 0.000 1.030 516 E CA -0.361 56.018 56.400 -0.036 0.000 0.836 516 E CB 1.339 31.020 29.700 -0.031 0.000 1.068 516 E HN 0.073 nan 8.360 nan 0.000 0.401 517 N N 4.335 123.011 118.700 -0.041 0.000 2.422 517 N HA 0.312 5.055 4.740 0.005 0.000 0.264 517 N C -0.795 174.690 175.510 -0.043 0.000 1.063 517 N CA -0.196 52.828 53.050 -0.044 0.000 0.959 517 N CB 0.190 38.653 38.487 -0.040 0.000 1.087 517 N HN 0.341 nan 8.380 nan 0.000 0.483 518 L N 1.807 123.000 121.223 -0.049 0.000 2.279 518 L HA 0.610 4.953 4.340 0.005 0.000 0.262 518 L C 0.966 177.797 176.870 -0.064 0.000 1.019 518 L CA -1.019 53.789 54.840 -0.054 0.000 0.823 518 L CB 2.090 44.116 42.059 -0.056 0.000 1.358 518 L HN 0.376 nan 8.230 nan 0.000 0.432 519 K N -1.116 119.238 120.400 -0.076 0.000 2.491 519 K HA 0.230 4.553 4.320 0.005 0.000 0.211 519 K C 0.013 176.528 176.600 -0.142 0.000 1.210 519 K CA 0.036 56.265 56.287 -0.098 0.000 1.003 519 K CB 1.453 33.905 32.500 -0.080 0.000 1.009 519 K HN 0.616 nan 8.250 nan 0.000 0.577 520 S N 0.314 115.943 115.700 -0.120 0.000 2.571 520 S HA 0.784 5.257 4.470 0.005 0.000 0.284 520 S C -1.661 172.880 174.600 -0.099 0.000 1.128 520 S CA -0.132 57.986 58.200 -0.136 0.000 0.970 520 S CB 1.663 64.798 63.200 -0.110 0.000 1.039 520 S HN 0.430 nan 8.310 nan 0.000 0.485 521 A N 3.025 125.783 122.820 -0.102 0.000 2.455 521 A HA 0.854 5.177 4.320 0.005 0.000 0.300 521 A C -0.066 177.485 177.584 -0.056 0.000 1.040 521 A CA -0.377 51.620 52.037 -0.068 0.000 0.697 521 A CB 1.518 20.481 19.000 -0.062 0.000 1.265 521 A HN 1.365 nan 8.150 nan 0.000 0.407 522 S N 1.395 117.072 115.700 -0.037 0.000 2.894 522 S HA 0.861 5.334 4.470 0.005 0.000 0.298 522 S C 0.937 175.527 174.600 -0.017 0.000 1.054 522 S CA 0.159 58.344 58.200 -0.024 0.000 0.903 522 S CB 0.408 63.597 63.200 -0.018 0.000 1.356 522 S HN 1.770 nan 8.310 nan 0.000 0.626 523 R N -0.113 120.381 120.500 -0.010 0.000 3.403 523 R HA -0.165 4.178 4.340 0.005 0.000 0.623 523 R C 1.259 177.554 176.300 -0.009 0.000 0.241 523 R CA 1.466 57.562 56.100 -0.007 0.000 1.918 523 R CB -2.018 28.279 30.300 -0.006 0.000 0.824 523 R HN 1.841 nan 8.270 nan 0.000 0.636 524 G N -0.019 108.777 108.800 -0.007 0.000 3.943 524 G HA2 0.319 4.281 3.960 0.005 0.000 0.275 524 G HA3 0.319 4.281 3.960 0.005 0.000 0.275 524 G C 0.772 175.668 174.900 -0.007 0.000 1.234 524 G CA 0.383 45.479 45.100 -0.006 0.000 1.522 524 G HN 0.557 nan 8.290 nan 0.000 0.636 525 Q N 1.508 121.302 119.800 -0.011 0.000 2.030 525 Q HA -0.071 4.272 4.340 0.005 0.000 0.204 525 Q C 0.671 176.666 176.000 -0.008 0.000 0.986 525 Q CA 1.222 57.018 55.803 -0.012 0.000 0.843 525 Q CB -0.273 28.453 28.738 -0.020 0.000 0.904 525 Q HN 0.479 nan 8.270 nan 0.000 0.420 526 K N -0.790 119.606 120.400 -0.006 0.000 6.865 526 K HA -0.105 4.218 4.320 0.005 0.000 0.761 526 K C -1.145 175.456 176.600 0.001 0.000 2.274 526 K CA 0.453 56.742 56.287 0.003 0.000 1.700 526 K CB -1.699 30.806 32.500 0.009 0.000 1.937 526 K HN 0.255 nan 8.250 nan 0.000 0.307 527 V N -1.760 118.157 119.914 0.004 0.000 3.181 527 V HA 0.934 5.057 4.120 0.005 0.000 0.307 527 V C -0.332 175.768 176.094 0.009 0.000 1.310 527 V CA -0.436 61.860 62.300 -0.006 0.000 1.067 527 V CB 2.124 33.933 31.823 -0.023 0.000 1.081 527 V HN 0.875 nan 8.190 nan 0.000 0.453 531 I N 2.701 123.285 120.570 0.024 0.000 2.420 531 I HA 0.292 4.464 4.170 0.005 0.000 0.282 531 I C 0.339 176.451 176.117 -0.007 0.000 1.019 531 I CA -0.574 60.724 61.300 -0.004 0.000 1.130 531 I CB 1.698 39.677 38.000 -0.036 0.000 1.262 531 I HN 0.759 nan 8.210 nan 0.000 0.454 532 K N 5.621 126.018 120.400 -0.005 0.000 2.436 532 K HA -0.013 4.310 4.320 0.005 0.000 0.275 532 K C 0.122 176.714 176.600 -0.015 0.000 0.999 532 K CA 0.532 56.816 56.287 -0.005 0.000 0.980 532 K CB 0.489 32.988 32.500 -0.002 0.000 0.919 532 K HN 0.632 nan 8.250 nan 0.000 0.484 533 D N -0.656 119.736 120.400 -0.013 0.000 2.554 533 D HA -0.208 4.434 4.640 0.005 0.000 0.178 533 D C -0.427 175.849 176.300 -0.039 0.000 1.054 533 D CA 1.756 55.743 54.000 -0.021 0.000 1.052 533 D CB -1.197 39.591 40.800 -0.020 0.000 1.112 533 D HN 0.650 nan 8.370 nan 0.000 0.448 534 A N 0.253 123.038 122.820 -0.057 0.000 2.302 534 A HA 0.656 4.979 4.320 0.005 0.000 0.285 534 A C 0.019 177.544 177.584 -0.098 0.000 1.105 534 A CA 0.115 52.087 52.037 -0.108 0.000 0.816 534 A CB 1.838 20.739 19.000 -0.165 0.000 1.067 534 A HN 0.604 nan 8.150 nan 0.000 0.489 535 V N 2.699 122.530 119.914 -0.137 0.000 2.532 535 V HA 0.490 4.612 4.120 0.005 0.000 0.294 535 V C -1.369 174.665 176.094 -0.101 0.000 1.036 535 V CA -0.674 61.588 62.300 -0.064 0.000 0.876 535 V CB 0.593 32.404 31.823 -0.019 0.000 1.012 535 V HN 0.806 nan 8.190 nan 0.000 0.432 536 Y N 4.412 124.676 120.300 -0.060 0.000 2.683 536 Y HA 0.383 4.936 4.550 0.004 0.000 0.340 536 Y C 1.661 177.541 175.900 -0.033 0.000 1.245 536 Y CA 2.153 60.214 58.100 -0.065 0.000 1.485 536 Y CB 0.735 39.180 38.460 -0.025 0.000 1.328 536 Y HN 1.213 nan 8.280 nan 0.000 0.603 537 G N 1.656 110.569 108.800 0.188 0.000 2.273 537 G HA2 -0.323 3.640 3.960 0.005 0.000 0.280 537 G HA3 -0.323 3.640 3.960 0.005 0.000 0.280 537 G C 0.318 175.328 174.900 0.183 0.000 1.047 537 G CA 1.078 46.328 45.100 0.251 0.000 0.869 537 G HN 0.718 nan 8.290 nan 0.000 0.502 538 K N -2.928 117.495 120.400 0.040 0.000 2.877 538 K HA 0.244 4.567 4.320 0.005 0.000 0.284 538 K C 2.123 178.649 176.600 -0.124 0.000 2.569 538 K CA 0.892 57.202 56.287 0.038 0.000 1.382 538 K CB -0.826 31.678 32.500 0.007 0.000 2.864 538 K HN 0.021 nan 8.250 nan 0.000 0.376 539 T N 1.007 115.446 114.554 -0.192 0.000 2.812 539 T HA 0.270 4.623 4.350 0.005 0.000 0.264 539 T C 0.582 175.039 174.700 -0.404 0.000 1.042 539 T CA 0.957 62.931 62.100 -0.209 0.000 1.140 539 T CB -0.004 68.775 68.868 -0.148 0.000 0.870 539 T HN 0.168 nan 8.240 nan 0.000 0.445 540 I N 0.724 120.951 120.570 -0.571 0.000 2.603 540 I HA 0.337 4.509 4.170 0.005 0.000 0.300 540 I C -0.874 174.746 176.117 -0.827 0.000 1.017 540 I CA -0.993 59.916 61.300 -0.651 0.000 1.098 540 I CB 1.683 39.301 38.000 -0.638 0.000 1.279 540 I HN 0.235 nan 8.210 nan 0.000 0.437 541 H N 4.554 123.578 119.070 -0.077 0.000 2.759 541 H HA 0.299 4.858 4.556 0.004 0.000 0.354 541 H C -0.974 174.416 175.328 0.103 0.000 1.074 541 H CA -0.772 55.306 56.048 0.051 0.000 1.226 541 H CB 1.496 31.279 29.762 0.036 0.000 1.648 541 H HN 0.521 nan 8.280 nan 0.000 0.529 542 E N 0.545 120.934 120.200 0.314 0.000 2.502 542 E HA 0.134 4.487 4.350 0.005 0.000 0.261 542 E C 0.908 177.593 176.600 0.142 0.000 0.974 542 E CA 1.432 57.969 56.400 0.228 0.000 0.936 542 E CB 0.397 30.186 29.700 0.149 0.000 0.926 542 E HN 0.976 nan 8.360 nan 0.000 0.459 543 G N 3.119 111.981 108.800 0.103 0.000 2.299 543 G HA2 -0.261 3.702 3.960 0.005 0.000 0.237 543 G HA3 -0.261 3.702 3.960 0.005 0.000 0.237 543 G C 0.103 175.038 174.900 0.059 0.000 1.027 543 G CA 0.083 45.223 45.100 0.067 0.000 0.619 543 G HN 0.604 nan 8.290 nan 0.000 0.513 544 D N 1.275 121.722 120.400 0.078 0.000 2.429 544 D HA 0.439 5.081 4.640 0.005 0.000 0.233 544 D C 0.514 176.821 176.300 0.010 0.000 1.202 544 D CA 1.136 55.173 54.000 0.061 0.000 0.879 544 D CB 0.567 41.403 40.800 0.060 0.000 1.212 544 D HN 0.160 nan 8.370 nan 0.000 0.465 545 T N 1.897 116.450 114.554 -0.000 0.000 2.786 545 T HA 0.500 4.853 4.350 0.005 0.000 0.283 545 T C -0.047 174.557 174.700 -0.160 0.000 0.992 545 T CA -0.610 61.419 62.100 -0.120 0.000 0.954 545 T CB 0.517 69.313 68.868 -0.121 0.000 0.934 545 T HN 0.084 nan 8.240 nan 0.000 0.440 546 L N 3.275 124.345 121.223 -0.255 0.000 2.331 546 L HA 0.647 4.990 4.340 0.005 0.000 0.275 546 L C -1.097 175.566 176.870 -0.344 0.000 1.022 546 L CA -1.139 53.609 54.840 -0.153 0.000 0.812 546 L CB 1.281 43.292 42.059 -0.079 0.000 1.257 546 L HN 0.598 nan 8.230 nan 0.000 0.435 547 Y N 0.120 120.416 120.300 -0.007 0.000 2.446 547 Y HA 0.388 4.941 4.550 0.004 0.000 0.345 547 Y C 0.109 176.003 175.900 -0.010 0.000 0.984 547 Y CA -0.945 57.153 58.100 -0.004 0.000 1.058 547 Y CB 1.843 40.295 38.460 -0.012 0.000 1.220 547 Y HN 0.109 nan 8.280 nan 0.000 0.455 548 V N 2.047 122.039 119.914 0.129 0.000 2.599 548 V HA -0.105 4.018 4.120 0.005 0.000 0.300 548 V C 0.161 176.262 176.094 0.010 0.000 1.034 548 V CA 0.236 62.565 62.300 0.047 0.000 1.115 548 V CB 0.508 32.330 31.823 -0.002 0.000 0.934 548 V HN 0.726 nan 8.190 nan 0.000 0.485 549 D N 4.739 125.118 120.400 -0.035 0.000 2.713 549 D HA 0.234 4.877 4.640 0.005 0.000 0.229 549 D C 0.417 176.655 176.300 -0.102 0.000 1.136 549 D CA -0.184 53.785 54.000 -0.052 0.000 1.010 549 D CB -0.304 40.471 40.800 -0.041 0.000 1.084 549 D HN 0.459 nan 8.370 nan 0.000 0.495 550 I N 2.038 122.543 120.570 -0.107 0.000 2.752 550 I HA 0.016 4.189 4.170 0.005 0.000 0.289 550 I C -1.667 174.410 176.117 -0.066 0.000 1.197 550 I CA -1.258 59.968 61.300 -0.122 0.000 1.432 550 I CB 0.236 38.210 38.000 -0.043 0.000 1.359 550 I HN 0.157 nan 8.210 nan 0.000 0.571 551 P HA 0.115 nan 4.420 nan 0.000 0.276 551 P C 0.399 177.732 177.300 0.056 0.000 1.230 551 P CA -0.341 62.784 63.100 0.042 0.000 0.776 551 P CB 0.690 32.487 31.700 0.163 0.000 0.888 552 E N 2.336 122.525 120.200 -0.018 0.000 2.132 552 E HA -0.360 3.992 4.350 0.005 0.000 0.218 552 E C 1.621 178.160 176.600 -0.102 0.000 1.058 552 E CA 2.032 58.371 56.400 -0.101 0.000 0.882 552 E CB -0.359 29.296 29.700 -0.074 0.000 0.774 552 E HN 0.603 nan 8.360 nan 0.000 0.467 553 N N 0.882 119.609 118.700 0.046 0.000 2.007 553 N HA -0.246 4.497 4.740 0.005 0.000 0.197 553 N C 1.725 177.267 175.510 0.053 0.000 1.050 553 N CA 1.758 54.879 53.050 0.119 0.000 0.856 553 N CB -1.308 37.191 38.487 0.020 0.000 1.050 553 N HN 0.365 nan 8.380 nan 0.000 0.423 554 H N -0.202 118.870 119.070 0.004 0.000 2.362 554 H HA -0.204 4.354 4.556 0.004 0.000 0.294 554 H C 1.979 177.295 175.328 -0.020 0.000 1.113 554 H CA 2.029 58.050 56.048 -0.044 0.000 1.253 554 H CB -0.539 29.170 29.762 -0.088 0.000 1.363 554 H HN 0.385 nan 8.280 nan 0.000 0.494 555 Y N 1.497 121.790 120.300 -0.011 0.000 2.049 555 Y HA -0.287 4.266 4.550 0.005 0.000 0.277 555 Y C 2.819 178.700 175.900 -0.030 0.000 1.143 555 Y CA 1.867 59.922 58.100 -0.074 0.000 1.115 555 Y CB -0.681 37.669 38.460 -0.183 0.000 0.975 555 Y HN 0.228 nan 8.280 nan 0.000 0.487 556 H N 0.416 119.531 119.070 0.076 0.000 2.368 556 H HA -0.221 4.338 4.556 0.004 0.000 0.292 556 H C 1.812 177.085 175.328 -0.092 0.000 1.117 556 H CA 1.934 57.974 56.048 -0.014 0.000 1.231 556 H CB -0.991 28.803 29.762 0.053 0.000 1.359 556 H HN 0.397 nan 8.280 nan 0.000 0.490 557 I N 2.916 123.525 120.570 0.065 0.000 3.407 557 I HA -0.148 4.025 4.170 0.005 0.000 0.308 557 I C 1.219 177.319 176.117 -0.029 0.000 1.151 557 I CA -0.036 61.286 61.300 0.038 0.000 1.258 557 I CB -0.406 37.606 38.000 0.020 0.000 1.021 557 I HN 0.110 nan 8.210 nan 0.000 0.543 558 L N -0.587 120.563 121.223 -0.121 0.000 2.341 558 L HA 0.179 4.522 4.340 0.005 0.000 0.214 558 L C 1.383 178.214 176.870 -0.065 0.000 1.115 558 L CA 0.737 55.480 54.840 -0.162 0.000 0.820 558 L CB -1.573 40.286 42.059 -0.333 0.000 0.944 558 L HN 0.101 nan 8.230 nan 0.000 0.452 559 K N 0.519 120.902 120.400 -0.029 0.000 2.276 559 K HA 0.699 5.021 4.320 0.005 0.000 0.283 559 K C 1.075 177.699 176.600 0.041 0.000 1.044 559 K CA 0.814 57.103 56.287 0.003 0.000 0.944 559 K CB -0.432 32.072 32.500 0.008 0.000 1.012 559 K HN 0.634 nan 8.250 nan 0.000 0.472 560 E N -1.231 118.991 120.200 0.037 0.000 4.524 560 E HA -0.190 4.163 4.350 0.005 0.000 0.156 560 E C 1.049 177.698 176.600 0.082 0.000 1.022 560 E CA 2.426 58.860 56.400 0.057 0.000 2.575 560 E CB -2.267 27.481 29.700 0.080 0.000 1.632 560 E HN 2.328 nan 8.360 nan 0.000 0.569 561 Q N 0.432 120.290 119.800 0.096 0.000 2.503 561 Q HA 0.848 5.191 4.340 0.005 0.000 0.227 561 Q C 0.210 176.227 176.000 0.029 0.000 1.109 561 Q CA 0.510 56.365 55.803 0.086 0.000 0.922 561 Q CB 0.337 29.129 28.738 0.089 0.000 1.249 561 Q HN 1.638 nan 8.270 nan 0.000 0.530 567 T N -2.196 112.368 114.554 0.017 0.000 2.918 567 T HA 0.264 4.617 4.350 0.005 0.000 0.283 567 T C 0.579 175.290 174.700 0.018 0.000 1.001 567 T CA -0.428 61.682 62.100 0.016 0.000 1.041 567 T CB 0.443 69.321 68.868 0.017 0.000 1.028 567 T HN 0.605 nan 8.240 nan 0.000 0.511 568 D N 0.514 120.924 120.400 0.017 0.000 2.315 568 D HA -0.119 4.523 4.640 0.005 0.000 0.211 568 D C 1.352 177.665 176.300 0.023 0.000 0.977 568 D CA 1.003 55.014 54.000 0.018 0.000 0.894 568 D CB 0.469 41.279 40.800 0.016 0.000 0.910 568 D HN 0.579 nan 8.370 nan 0.000 0.490 569 E N 0.898 121.113 120.200 0.024 0.000 2.060 569 E HA -0.073 4.280 4.350 0.005 0.000 0.189 569 E C 1.976 178.598 176.600 0.038 0.000 0.974 569 E CA 0.399 56.816 56.400 0.030 0.000 0.808 569 E CB -0.174 29.541 29.700 0.026 0.000 0.768 569 E HN 0.442 nan 8.360 nan 0.000 0.453 570 E N 0.722 120.943 120.200 0.035 0.000 2.209 570 E HA -0.170 4.182 4.350 0.005 0.000 0.196 570 E C 2.380 179.005 176.600 0.042 0.000 0.993 570 E CA 1.259 57.683 56.400 0.040 0.000 0.819 570 E CB -0.330 29.390 29.700 0.033 0.000 0.745 570 E HN 0.184 nan 8.360 nan 0.000 0.477 571 L N 0.842 122.085 121.223 0.034 0.000 2.095 571 L HA -0.109 4.234 4.340 0.005 0.000 0.204 571 L C 2.002 178.899 176.870 0.044 0.000 1.080 571 L CA 2.272 57.131 54.840 0.032 0.000 0.759 571 L CB -0.989 41.083 42.059 0.022 0.000 0.914 571 L HN -0.038 nan 8.230 nan 0.000 0.439 572 D N -0.314 120.113 120.400 0.044 0.000 2.178 572 D HA 0.046 4.689 4.640 0.005 0.000 0.202 572 D C 1.221 177.559 176.300 0.063 0.000 0.974 572 D CA 0.715 54.744 54.000 0.048 0.000 0.841 572 D CB -0.088 40.738 40.800 0.043 0.000 0.953 572 D HN 0.497 nan 8.370 nan 0.000 0.478 576 K N 1.598 122.008 120.400 0.017 0.000 2.025 576 K HA 0.029 4.352 4.320 0.005 0.000 0.207 576 K C 2.158 178.677 176.600 -0.135 0.000 1.049 576 K CA 1.431 57.691 56.287 -0.046 0.000 0.933 576 K CB -1.182 31.319 32.500 0.002 0.000 0.714 576 K HN 0.214 nan 8.250 nan 0.000 0.438 577 I N 0.763 121.281 120.570 -0.087 0.000 2.264 577 I HA -0.261 3.912 4.170 0.005 0.000 0.248 577 I C 3.015 179.020 176.117 -0.186 0.000 1.111 577 I CA 1.150 62.367 61.300 -0.139 0.000 1.382 577 I CB -0.379 37.607 38.000 -0.022 0.000 1.060 577 I HN 0.438 nan 8.210 nan 0.000 0.418 578 A N 0.919 123.639 122.820 -0.168 0.000 1.845 578 A HA -0.273 4.049 4.320 0.005 0.000 0.215 578 A C 2.489 179.957 177.584 -0.193 0.000 1.195 578 A CA 2.532 54.406 52.037 -0.273 0.000 0.616 578 A CB -1.236 17.652 19.000 -0.187 0.000 0.832 578 A HN 0.434 nan 8.150 nan 0.000 0.443 579 E N 0.138 120.260 120.200 -0.130 0.000 2.049 579 E HA -0.219 4.133 4.350 0.005 0.000 0.198 579 E C 1.865 178.381 176.600 -0.139 0.000 1.007 579 E CA 1.621 57.954 56.400 -0.112 0.000 0.809 579 E CB -0.992 28.656 29.700 -0.086 0.000 0.749 579 E HN 0.667 nan 8.360 nan 0.000 0.450 580 I N 0.809 121.268 120.570 -0.186 0.000 2.145 580 I HA -0.297 3.876 4.170 0.005 0.000 0.244 580 I C 3.201 179.219 176.117 -0.165 0.000 1.075 580 I CA 2.694 63.868 61.300 -0.210 0.000 1.332 580 I CB -0.431 37.371 38.000 -0.330 0.000 1.033 580 I HN 0.493 nan 8.210 nan 0.000 0.410 581 K N 0.849 121.144 120.400 -0.175 0.000 2.116 581 K HA 0.005 4.327 4.320 0.005 0.000 0.203 581 K C 2.484 179.003 176.600 -0.134 0.000 1.052 581 K CA 1.300 57.495 56.287 -0.153 0.000 0.952 581 K CB -1.433 30.955 32.500 -0.186 0.000 0.729 581 K HN 0.429 nan 8.250 nan 0.000 0.446 582 R N 2.621 123.035 120.500 -0.144 0.000 2.153 582 R HA -0.167 4.176 4.340 0.005 0.000 0.252 582 R C 1.936 178.187 176.300 -0.081 0.000 1.158 582 R CA 2.108 58.141 56.100 -0.112 0.000 0.975 582 R CB -1.387 28.852 30.300 -0.101 0.000 0.871 582 R HN 0.825 nan 8.270 nan 0.000 0.450 583 K N 0.072 120.424 120.400 -0.080 0.000 2.715 583 K HA 0.401 4.724 4.320 0.005 0.000 0.248 583 K C 0.406 176.972 176.600 -0.056 0.000 1.276 583 K CA 0.745 56.996 56.287 -0.061 0.000 1.209 583 K CB 0.035 32.499 32.500 -0.059 0.000 1.509 583 K HN 0.464 nan 8.250 nan 0.000 0.261 584 K N -1.231 119.136 120.400 -0.054 0.000 1.658 584 K HA 0.004 4.327 4.320 0.005 0.000 0.116 584 K C -0.275 176.298 176.600 -0.045 0.000 2.136 584 K CA 0.458 56.717 56.287 -0.047 0.000 0.963 584 K CB -1.175 31.294 32.500 -0.052 0.000 2.269 584 K HN 0.707 nan 8.250 nan 0.000 0.354 585 N N 0.000 118.669 118.700 -0.052 0.000 1.763 585 N HA 0.000 4.743 4.740 0.005 0.000 0.220 585 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 585 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 585 N HN 0.000 nan 8.380 nan 0.000 0.667