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 2zvm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 F N 2.364 122.238 119.950 -0.126 0.000 2.444 2 F HA 0.792 5.319 4.527 -0.000 0.000 0.342 2 F C -1.107 174.562 175.800 -0.219 0.000 1.121 2 F CA -0.199 57.680 58.000 -0.201 0.000 0.997 2 F CB 1.322 40.214 39.000 -0.181 0.000 1.130 2 F HN 0.802 nan 8.300 nan 0.000 0.454 3 E N 4.834 124.515 120.200 -0.864 0.000 2.274 3 E HA 0.697 5.047 4.350 -0.000 0.000 0.269 3 E C -2.067 173.978 176.600 -0.924 0.000 0.891 3 E CA -0.812 55.075 56.400 -0.856 0.000 0.784 3 E CB 1.578 31.033 29.700 -0.408 0.000 1.225 3 E HN 0.857 nan 8.360 nan 0.000 0.412 4 A N 4.783 127.064 122.820 -0.899 0.000 2.359 4 A HA 0.618 4.938 4.320 -0.000 0.000 0.303 4 A C -1.025 176.478 177.584 -0.135 0.000 1.066 4 A CA -0.714 50.984 52.037 -0.565 0.000 0.730 4 A CB 1.315 19.843 19.000 -0.787 0.000 1.211 4 A HN 0.616 nan 8.150 nan 0.000 0.439 5 R N 2.541 123.096 120.500 0.093 0.000 2.310 5 R HA 0.596 4.936 4.340 -0.000 0.000 0.324 5 R C -1.918 174.579 176.300 0.328 0.000 0.955 5 R CA -0.632 55.567 56.100 0.166 0.000 0.830 5 R CB 0.966 31.320 30.300 0.090 0.000 1.154 5 R HN 0.560 nan 8.270 nan 0.000 0.458 6 L N 6.501 127.896 121.223 0.287 0.000 2.324 6 L HA 0.247 4.587 4.340 -0.000 0.000 0.274 6 L C 0.425 177.349 176.870 0.090 0.000 1.012 6 L CA -0.130 54.815 54.840 0.175 0.000 0.859 6 L CB 1.741 43.896 42.059 0.159 0.000 1.224 6 L HN 0.602 nan 8.230 nan 0.000 0.429 7 V N 2.625 122.573 119.914 0.057 0.000 2.332 7 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 7 V C 1.443 177.545 176.094 0.013 0.000 1.055 7 V CA 1.598 63.919 62.300 0.036 0.000 1.038 7 V CB -0.484 31.355 31.823 0.027 0.000 0.651 7 V HN 0.837 nan 8.190 nan 0.000 0.450 8 Q N 0.317 120.112 119.800 -0.009 0.000 3.184 8 Q HA 0.178 4.518 4.340 -0.000 0.000 0.288 8 Q C 1.576 177.562 176.000 -0.022 0.000 1.412 8 Q CA 0.213 56.003 55.803 -0.023 0.000 0.991 8 Q CB 0.141 28.855 28.738 -0.039 0.000 1.688 8 Q HN 0.584 nan 8.270 nan 0.000 0.554 9 G N 0.373 109.168 108.800 -0.008 0.000 2.462 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 9 G C 1.444 176.321 174.900 -0.038 0.000 1.121 9 G CA 0.991 46.086 45.100 -0.008 0.000 0.758 9 G HN 0.640 nan 8.290 nan 0.000 0.559 10 S N 0.683 116.354 115.700 -0.049 0.000 2.402 10 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 10 S C 2.289 176.872 174.600 -0.028 0.000 1.030 10 S CA 1.254 59.425 58.200 -0.049 0.000 1.003 10 S CB -0.423 62.751 63.200 -0.043 0.000 0.813 10 S HN 0.410 nan 8.310 nan 0.000 0.477 11 I N 0.989 121.546 120.570 -0.023 0.000 2.151 11 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 11 I C 2.654 178.784 176.117 0.022 0.000 1.080 11 I CA 1.615 62.907 61.300 -0.013 0.000 1.339 11 I CB -0.443 37.533 38.000 -0.040 0.000 1.039 11 I HN 0.323 nan 8.210 nan 0.000 0.409 12 L N 0.500 121.750 121.223 0.044 0.000 2.042 12 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 12 L C 2.646 179.559 176.870 0.071 0.000 1.076 12 L CA 1.628 56.527 54.840 0.099 0.000 0.749 12 L CB -0.338 41.790 42.059 0.116 0.000 0.893 12 L HN 0.189 nan 8.230 nan 0.000 0.432 13 K N -0.266 120.139 120.400 0.009 0.000 2.032 13 K HA -0.221 4.098 4.320 -0.000 0.000 0.209 13 K C 2.084 178.688 176.600 0.008 0.000 1.048 13 K CA 1.512 57.790 56.287 -0.015 0.000 0.927 13 K CB -0.101 32.361 32.500 -0.064 0.000 0.712 13 K HN 0.295 nan 8.250 nan 0.000 0.441 14 K N 0.514 120.917 120.400 0.005 0.000 2.097 14 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 14 K C 2.103 178.718 176.600 0.025 0.000 1.050 14 K CA 0.983 57.272 56.287 0.003 0.000 0.938 14 K CB -0.042 32.452 32.500 -0.010 0.000 0.718 14 K HN -0.054 nan 8.250 nan 0.000 0.442 15 V N 1.855 121.801 119.914 0.054 0.000 2.358 15 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 15 V C 2.244 178.409 176.094 0.117 0.000 1.047 15 V CA 1.326 63.675 62.300 0.081 0.000 1.035 15 V CB -0.335 31.564 31.823 0.127 0.000 0.658 15 V HN 0.287 nan 8.190 nan 0.000 0.452 16 L N -0.215 121.093 121.223 0.141 0.000 2.046 16 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 16 L C 2.704 179.636 176.870 0.104 0.000 1.077 16 L CA 1.847 56.777 54.840 0.149 0.000 0.747 16 L CB -1.363 40.775 42.059 0.131 0.000 0.896 16 L HN 0.400 nan 8.230 nan 0.000 0.432 17 E N -0.064 120.174 120.200 0.064 0.000 2.130 17 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 17 E C 2.062 178.696 176.600 0.057 0.000 0.998 17 E CA 1.377 57.802 56.400 0.043 0.000 0.806 17 E CB -0.085 29.619 29.700 0.008 0.000 0.738 17 E HN 0.435 nan 8.360 nan 0.000 0.459 18 A N -0.165 122.695 122.820 0.067 0.000 2.206 18 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 18 A C 2.019 179.721 177.584 0.197 0.000 1.158 18 A CA 0.551 52.650 52.037 0.103 0.000 0.761 18 A CB -0.010 19.034 19.000 0.073 0.000 0.801 18 A HN 0.156 nan 8.150 nan 0.000 0.473 19 L N -1.744 119.581 121.223 0.170 0.000 2.713 19 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 19 L C 2.232 179.214 176.870 0.186 0.000 1.040 19 L CA 0.844 55.793 54.840 0.182 0.000 0.894 19 L CB -0.135 42.001 42.059 0.128 0.000 1.361 19 L HN 0.438 nan 8.230 nan 0.000 0.490 20 K N -0.283 120.216 120.400 0.165 0.000 2.280 20 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 20 K C 0.794 177.486 176.600 0.153 0.000 1.047 20 K CA 1.698 58.074 56.287 0.149 0.000 0.942 20 K CB -0.043 32.530 32.500 0.121 0.000 0.739 20 K HN 0.146 nan 8.250 nan 0.000 0.457 21 D N 0.113 120.636 120.400 0.205 0.000 2.354 21 D HA 0.006 4.645 4.640 -0.000 0.000 0.209 21 D C 1.404 177.828 176.300 0.208 0.000 1.015 21 D CA 0.285 54.441 54.000 0.260 0.000 0.867 21 D CB 0.389 41.446 40.800 0.428 0.000 0.933 21 D HN 0.173 nan 8.370 nan 0.000 0.520 22 L N 0.559 121.912 121.223 0.218 0.000 2.316 22 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 22 L C 0.480 177.413 176.870 0.104 0.000 1.070 22 L CA 0.643 55.563 54.840 0.134 0.000 0.820 22 L CB 0.329 42.565 42.059 0.296 0.000 0.992 22 L HN -0.085 nan 8.230 nan 0.000 0.466 23 I N -4.135 116.508 120.570 0.123 0.000 2.619 23 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 23 I C -0.166 176.011 176.117 0.100 0.000 1.100 23 I CA -0.579 60.781 61.300 0.100 0.000 1.043 23 I CB 1.817 39.873 38.000 0.094 0.000 1.239 23 I HN -0.065 nan 8.210 nan 0.000 0.420 24 N N 2.620 121.371 118.700 0.086 0.000 2.290 24 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 24 N C -0.315 175.253 175.510 0.096 0.000 1.016 24 N CA 0.615 53.715 53.050 0.084 0.000 0.871 24 N CB 0.389 38.916 38.487 0.066 0.000 0.987 24 N HN 0.782 nan 8.380 nan 0.000 0.431 25 E N -0.378 119.881 120.200 0.097 0.000 2.392 25 E HA 0.733 5.083 4.350 -0.000 0.000 0.279 25 E C -1.761 174.905 176.600 0.110 0.000 0.964 25 E CA -1.223 55.244 56.400 0.113 0.000 0.777 25 E CB 2.342 32.097 29.700 0.092 0.000 1.249 25 E HN -0.040 nan 8.360 nan 0.000 0.449 26 A N 0.803 123.712 122.820 0.149 0.000 2.608 26 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 26 A C -1.306 176.385 177.584 0.178 0.000 1.066 26 A CA -0.788 51.312 52.037 0.106 0.000 0.676 26 A CB 1.408 20.424 19.000 0.026 0.000 1.277 26 A HN 0.688 nan 8.150 nan 0.000 0.413 27 C N 1.101 120.455 119.300 0.090 0.000 2.415 27 C HA 0.487 4.947 4.460 -0.000 0.000 0.369 27 C C -0.567 174.472 174.990 0.082 0.000 1.279 27 C CA -0.041 59.053 59.018 0.127 0.000 1.886 27 C CB -1.142 26.629 27.740 0.052 0.000 2.468 27 C HN 0.611 nan 8.230 nan 0.000 0.553 28 W N 3.169 124.454 121.300 -0.025 0.000 2.342 28 W HA 0.286 4.946 4.660 -0.001 0.000 0.310 28 W C 0.035 176.509 176.519 -0.074 0.000 1.128 28 W CA -0.369 56.953 57.345 -0.039 0.000 1.322 28 W CB 0.177 29.618 29.460 -0.032 0.000 1.251 28 W HN 0.564 nan 8.180 nan 0.000 0.439 29 D N 4.677 125.108 120.400 0.052 0.000 2.339 29 D HA 0.163 4.802 4.640 -0.000 0.000 0.241 29 D C 0.091 176.381 176.300 -0.016 0.000 1.183 29 D CA -0.089 53.912 54.000 0.002 0.000 0.859 29 D CB 1.353 42.140 40.800 -0.021 0.000 1.067 29 D HN 0.039 nan 8.370 nan 0.000 0.484 30 I N 1.929 122.445 120.570 -0.090 0.000 2.359 30 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 30 I C 0.913 176.978 176.117 -0.086 0.000 0.987 30 I CA -0.534 60.656 61.300 -0.183 0.000 1.225 30 I CB 0.906 38.546 38.000 -0.600 0.000 1.366 30 I HN 0.293 nan 8.210 nan 0.000 0.466 31 S N 3.029 118.742 115.700 0.022 0.000 2.819 31 S HA 0.401 4.871 4.470 -0.000 0.000 0.299 31 S C 0.673 175.390 174.600 0.195 0.000 1.192 31 S CA -0.498 57.741 58.200 0.065 0.000 0.847 31 S CB 1.385 64.605 63.200 0.034 0.000 1.224 31 S HN 0.372 nan 8.310 nan 0.000 0.537 32 S N 0.898 116.693 115.700 0.158 0.000 2.442 32 S HA -0.038 4.432 4.470 -0.000 0.000 0.236 32 S C 1.752 176.386 174.600 0.057 0.000 1.007 32 S CA 1.436 59.746 58.200 0.183 0.000 0.965 32 S CB -0.655 62.608 63.200 0.104 0.000 0.773 32 S HN 0.633 nan 8.310 nan 0.000 0.504 33 S N 0.179 115.884 115.700 0.008 0.000 2.423 33 S HA 0.310 4.779 4.470 -0.000 0.000 0.231 33 S C 1.117 175.629 174.600 -0.148 0.000 1.014 33 S CA 0.617 58.782 58.200 -0.057 0.000 0.965 33 S CB -0.039 63.147 63.200 -0.023 0.000 0.785 33 S HN 0.771 nan 8.310 nan 0.000 0.495 34 G N -0.189 108.523 108.800 -0.146 0.000 2.270 34 G HA2 0.048 4.008 3.960 -0.000 0.000 0.268 34 G HA3 0.048 4.008 3.960 -0.000 0.000 0.268 34 G C -1.484 173.477 174.900 0.101 0.000 1.312 34 G CA -0.667 44.346 45.100 -0.146 0.000 1.050 34 G HN 0.162 nan 8.290 nan 0.000 0.474 35 V N 1.311 121.320 119.914 0.158 0.000 2.370 35 V HA 0.638 4.758 4.120 -0.000 0.000 0.283 35 V C 0.084 176.213 176.094 0.059 0.000 1.023 35 V CA -0.455 61.951 62.300 0.178 0.000 0.857 35 V CB 1.223 33.264 31.823 0.364 0.000 0.985 35 V HN 0.823 nan 8.190 nan 0.000 0.443 36 N N 4.120 122.814 118.700 -0.010 0.000 2.314 36 N HA 0.701 5.441 4.740 -0.000 0.000 0.294 36 N C -1.319 174.079 175.510 -0.187 0.000 1.029 36 N CA -0.545 52.449 53.050 -0.094 0.000 0.845 36 N CB 1.790 40.240 38.487 -0.062 0.000 1.321 36 N HN 0.705 nan 8.380 nan 0.000 0.481 37 L N 2.488 123.531 121.223 -0.299 0.000 2.386 37 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 37 L C -1.491 175.229 176.870 -0.250 0.000 0.993 37 L CA -0.473 54.134 54.840 -0.389 0.000 0.819 37 L CB 1.661 43.258 42.059 -0.770 0.000 1.294 37 L HN 0.659 nan 8.230 nan 0.000 0.414 38 Q N 3.570 123.254 119.800 -0.193 0.000 2.263 38 Q HA 0.526 4.866 4.340 -0.000 0.000 0.262 38 Q C -1.987 173.941 176.000 -0.120 0.000 0.984 38 Q CA -0.375 55.344 55.803 -0.141 0.000 0.813 38 Q CB 2.115 30.786 28.738 -0.112 0.000 1.299 38 Q HN 0.656 nan 8.270 nan 0.000 0.428 39 S N 4.254 119.891 115.700 -0.106 0.000 2.543 39 S HA 0.521 4.991 4.470 -0.000 0.000 0.273 39 S C -1.023 173.537 174.600 -0.067 0.000 1.152 39 S CA -0.581 57.571 58.200 -0.080 0.000 0.910 39 S CB 1.240 64.404 63.200 -0.060 0.000 1.105 39 S HN 0.727 nan 8.310 nan 0.000 0.465 40 M N 3.737 123.276 119.600 -0.102 0.000 2.255 40 M HA 0.291 4.771 4.480 -0.000 0.000 0.336 40 M C 0.434 176.728 176.300 -0.011 0.000 1.135 40 M CA -0.578 54.657 55.300 -0.109 0.000 1.145 40 M CB 0.532 32.919 32.600 -0.355 0.000 1.473 40 M HN 0.779 nan 8.290 nan 0.000 0.462 41 D N 0.805 121.256 120.400 0.084 0.000 2.371 41 D HA 0.060 4.700 4.640 -0.000 0.000 0.242 41 D C 0.368 176.768 176.300 0.167 0.000 1.218 41 D CA -0.235 53.852 54.000 0.146 0.000 0.945 41 D CB 0.849 41.791 40.800 0.236 0.000 1.137 41 D HN 0.502 nan 8.370 nan 0.000 0.464 42 S N 0.032 115.831 115.700 0.164 0.000 2.381 42 S HA -0.246 4.223 4.470 -0.000 0.000 0.230 42 S C 1.926 176.686 174.600 0.267 0.000 1.052 42 S CA 2.204 60.519 58.200 0.192 0.000 1.068 42 S CB -0.493 62.774 63.200 0.112 0.000 0.918 42 S HN 0.711 nan 8.310 nan 0.000 0.448 43 S N -0.276 115.569 115.700 0.242 0.000 2.555 43 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 43 S C 0.521 175.295 174.600 0.289 0.000 0.978 43 S CA 0.746 59.079 58.200 0.222 0.000 0.934 43 S CB -0.690 62.661 63.200 0.253 0.000 0.766 43 S HN 0.709 nan 8.310 nan 0.000 0.533 44 H N -1.316 117.806 119.070 0.087 0.000 3.047 44 H HA -0.126 4.430 4.556 -0.000 0.000 0.263 44 H C 0.641 175.988 175.328 0.031 0.000 1.168 44 H CA 0.573 56.655 56.048 0.056 0.000 1.152 44 H CB -1.853 27.931 29.762 0.037 0.000 1.278 44 H HN 0.423 nan 8.280 nan 0.000 0.339 45 V N 0.083 120.059 119.914 0.103 0.000 2.649 45 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 45 V C 1.402 177.445 176.094 -0.086 0.000 1.054 45 V CA 1.523 63.773 62.300 -0.084 0.000 1.073 45 V CB 0.481 32.076 31.823 -0.380 0.000 0.699 45 V HN 0.493 nan 8.190 nan 0.000 0.463 46 S N 0.277 115.997 115.700 0.033 0.000 2.648 46 S HA 0.736 5.205 4.470 -0.000 0.000 0.305 46 S C -1.090 173.602 174.600 0.152 0.000 1.094 46 S CA -0.611 57.701 58.200 0.187 0.000 0.983 46 S CB 2.600 66.080 63.200 0.466 0.000 1.101 46 S HN 0.117 nan 8.310 nan 0.000 0.514 47 L N 2.201 123.518 121.223 0.157 0.000 2.408 47 L HA 0.732 5.072 4.340 -0.000 0.000 0.268 47 L C -1.597 175.332 176.870 0.099 0.000 0.986 47 L CA -0.680 54.204 54.840 0.073 0.000 0.820 47 L CB 1.821 43.861 42.059 -0.032 0.000 1.303 47 L HN 0.760 nan 8.230 nan 0.000 0.411 48 V N 4.053 123.970 119.914 0.005 0.000 2.667 48 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 48 V C -0.429 175.593 176.094 -0.120 0.000 1.048 48 V CA -0.642 61.582 62.300 -0.127 0.000 0.928 48 V CB 1.842 33.567 31.823 -0.162 0.000 1.004 48 V HN 0.782 nan 8.190 nan 0.000 0.444 49 Q N 3.203 122.917 119.800 -0.144 0.000 2.295 49 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 49 Q C -2.193 173.762 176.000 -0.075 0.000 0.966 49 Q CA -0.595 55.169 55.803 -0.065 0.000 0.763 49 Q CB 2.252 31.043 28.738 0.087 0.000 1.283 49 Q HN 0.717 nan 8.270 nan 0.000 0.445 50 L N 3.105 124.234 121.223 -0.157 0.000 2.307 50 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 50 L C -0.997 175.746 176.870 -0.212 0.000 1.023 50 L CA 0.241 54.966 54.840 -0.193 0.000 0.810 50 L CB 2.011 43.895 42.059 -0.292 0.000 1.231 50 L HN 0.460 nan 8.230 nan 0.000 0.423 51 T N 6.624 120.969 114.554 -0.347 0.000 2.792 51 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 51 T C -0.553 174.010 174.700 -0.229 0.000 0.990 51 T CA -0.212 61.677 62.100 -0.352 0.000 0.960 51 T CB 0.807 69.293 68.868 -0.637 0.000 0.939 51 T HN 0.457 nan 8.240 nan 0.000 0.439 52 L N 3.804 124.997 121.223 -0.049 0.000 2.401 52 L HA 0.484 4.823 4.340 -0.000 0.000 0.263 52 L C 0.448 177.407 176.870 0.147 0.000 1.004 52 L CA -0.843 54.041 54.840 0.074 0.000 0.881 52 L CB 1.141 43.362 42.059 0.270 0.000 1.219 52 L HN 0.359 nan 8.230 nan 0.000 0.441 53 R N 0.550 121.068 120.500 0.030 0.000 2.594 53 R HA 0.087 4.426 4.340 -0.000 0.000 0.272 53 R C 1.427 177.742 176.300 0.025 0.000 1.074 53 R CA 0.285 56.379 56.100 -0.010 0.000 1.105 53 R CB 1.058 31.333 30.300 -0.042 0.000 1.008 53 R HN 0.751 nan 8.270 nan 0.000 0.472 54 S N 1.485 117.040 115.700 -0.241 0.000 2.402 54 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 54 S C 1.187 175.770 174.600 -0.029 0.000 1.030 54 S CA 1.332 59.201 58.200 -0.552 0.000 1.003 54 S CB -0.138 62.436 63.200 -1.044 0.000 0.813 54 S HN 0.613 nan 8.310 nan 0.000 0.477 55 E N 1.589 121.779 120.200 -0.017 0.000 2.418 55 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 55 E C 1.973 178.599 176.600 0.043 0.000 1.026 55 E CA 0.687 57.105 56.400 0.030 0.000 0.862 55 E CB -0.767 28.935 29.700 0.003 0.000 0.799 55 E HN 0.698 nan 8.360 nan 0.000 0.518 56 G N -0.353 108.459 108.800 0.021 0.000 2.650 56 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.214 56 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.214 56 G C 0.061 174.855 174.900 -0.176 0.000 1.136 56 G CA -0.179 44.858 45.100 -0.105 0.000 0.789 56 G HN 0.067 nan 8.290 nan 0.000 0.536 57 F N 0.492 120.475 119.950 0.054 0.000 2.379 57 F HA 0.338 4.865 4.527 -0.000 0.000 0.332 57 F C 1.063 176.914 175.800 0.086 0.000 1.096 57 F CA -0.789 57.275 58.000 0.107 0.000 1.105 57 F CB 1.542 40.679 39.000 0.228 0.000 1.189 57 F HN -0.025 nan 8.300 nan 0.000 0.515 58 D N -0.647 119.899 120.400 0.243 0.000 2.183 58 D HA -0.037 4.602 4.640 -0.000 0.000 0.203 58 D C 0.584 176.977 176.300 0.155 0.000 0.969 58 D CA 1.386 55.476 54.000 0.149 0.000 0.842 58 D CB 0.106 40.967 40.800 0.102 0.000 0.957 58 D HN 0.531 nan 8.370 nan 0.000 0.484 59 T N -3.061 111.607 114.554 0.190 0.000 2.903 59 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 59 T C -1.533 173.280 174.700 0.189 0.000 1.093 59 T CA -0.925 61.264 62.100 0.149 0.000 1.002 59 T CB 1.947 70.851 68.868 0.061 0.000 1.127 59 T HN 0.045 nan 8.240 nan 0.000 0.488 60 Y N 1.129 121.431 120.300 0.003 0.000 2.399 60 Y HA 0.627 5.177 4.550 -0.000 0.000 0.327 60 Y C -0.771 175.113 175.900 -0.026 0.000 1.111 60 Y CA -0.803 57.266 58.100 -0.053 0.000 1.047 60 Y CB 1.628 40.084 38.460 -0.007 0.000 1.259 60 Y HN 1.067 nan 8.280 nan 0.000 0.434 61 R N 5.398 125.707 120.500 -0.319 0.000 2.538 61 R HA 0.726 5.066 4.340 -0.000 0.000 0.292 61 R C -2.230 173.950 176.300 -0.200 0.000 1.008 61 R CA -0.513 55.500 56.100 -0.145 0.000 0.896 61 R CB 1.390 31.618 30.300 -0.119 0.000 1.187 61 R HN 0.766 nan 8.270 nan 0.000 0.440 62 C N 5.397 124.698 119.300 0.002 0.000 2.534 62 C HA 0.372 4.831 4.460 -0.000 0.000 0.309 62 C C 0.457 175.486 174.990 0.066 0.000 1.072 62 C CA -0.636 58.426 59.018 0.073 0.000 1.441 62 C CB 0.572 28.396 27.740 0.139 0.000 1.906 62 C HN 0.969 nan 8.230 nan 0.000 0.429 63 D N 2.146 122.572 120.400 0.043 0.000 2.224 63 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 63 D C 0.911 177.228 176.300 0.028 0.000 0.965 63 D CA 1.035 55.054 54.000 0.031 0.000 0.852 63 D CB 0.272 41.083 40.800 0.019 0.000 0.947 63 D HN 0.743 nan 8.370 nan 0.000 0.494 64 R N 0.344 120.858 120.500 0.023 0.000 2.604 64 R HA 0.195 4.534 4.340 -0.000 0.000 0.270 64 R C -1.181 175.118 176.300 -0.002 0.000 1.052 64 R CA -0.599 55.508 56.100 0.012 0.000 0.902 64 R CB 1.344 31.648 30.300 0.007 0.000 1.233 64 R HN -0.221 nan 8.270 nan 0.000 0.455 65 N N 1.976 120.674 118.700 -0.003 0.000 2.292 65 N HA 0.087 4.826 4.740 -0.000 0.000 0.242 65 N C -0.811 174.677 175.510 -0.037 0.000 1.243 65 N CA 0.490 53.528 53.050 -0.019 0.000 0.851 65 N CB 0.510 38.992 38.487 -0.009 0.000 1.093 65 N HN 0.380 nan 8.380 nan 0.000 0.450 66 L N 0.325 121.510 121.223 -0.062 0.000 2.549 66 L HA 0.586 4.926 4.340 -0.000 0.000 0.259 66 L C -1.646 175.190 176.870 -0.057 0.000 0.934 66 L CA -0.541 54.259 54.840 -0.067 0.000 0.865 66 L CB 1.722 43.721 42.059 -0.101 0.000 1.352 66 L HN 0.494 nan 8.230 nan 0.000 0.410 67 A N 6.023 128.829 122.820 -0.024 0.000 2.322 67 A HA 0.702 5.022 4.320 -0.000 0.000 0.327 67 A C -0.440 177.158 177.584 0.022 0.000 1.394 67 A CA -0.356 51.684 52.037 0.006 0.000 0.921 67 A CB 0.107 19.112 19.000 0.009 0.000 1.153 67 A HN 0.776 nan 8.150 nan 0.000 0.523 68 M N 3.024 122.654 119.600 0.050 0.000 2.063 68 M HA 0.281 4.761 4.480 -0.000 0.000 0.348 68 M C 0.822 177.192 176.300 0.116 0.000 1.180 68 M CA -0.059 55.272 55.300 0.052 0.000 1.059 68 M CB 1.284 33.887 32.600 0.005 0.000 1.544 68 M HN 0.756 nan 8.290 nan 0.000 0.447 69 G N 3.361 112.210 108.800 0.081 0.000 2.358 69 G HA2 0.443 4.402 3.960 -0.000 0.000 0.273 69 G HA3 0.443 4.402 3.960 -0.000 0.000 0.273 69 G C -0.643 174.309 174.900 0.088 0.000 1.215 69 G CA -0.278 44.881 45.100 0.097 0.000 0.910 69 G HN 0.538 nan 8.290 nan 0.000 0.467 70 V N 3.940 123.939 119.914 0.143 0.000 2.588 70 V HA 0.270 4.390 4.120 -0.000 0.000 0.304 70 V C -0.081 176.087 176.094 0.123 0.000 1.042 70 V CA -1.363 60.997 62.300 0.100 0.000 0.877 70 V CB 1.937 33.792 31.823 0.055 0.000 0.996 70 V HN 0.801 nan 8.190 nan 0.000 0.425 71 N N 4.366 123.112 118.700 0.076 0.000 2.411 71 N HA 0.212 4.951 4.740 -0.000 0.000 0.259 71 N C 0.801 176.365 175.510 0.090 0.000 1.103 71 N CA -0.159 52.939 53.050 0.079 0.000 0.954 71 N CB 1.307 39.826 38.487 0.053 0.000 1.085 71 N HN 0.682 nan 8.380 nan 0.000 0.485 72 L N 2.635 123.934 121.223 0.125 0.000 2.156 72 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 72 L C 2.015 178.948 176.870 0.104 0.000 1.095 72 L CA 0.940 55.870 54.840 0.150 0.000 0.770 72 L CB -0.455 41.715 42.059 0.186 0.000 0.914 72 L HN 0.537 nan 8.230 nan 0.000 0.439 73 T N -0.578 114.025 114.554 0.082 0.000 2.708 73 T HA -0.162 4.187 4.350 -0.000 0.000 0.266 73 T C 2.161 176.886 174.700 0.042 0.000 1.037 73 T CA 1.766 63.903 62.100 0.061 0.000 1.146 73 T CB -0.049 68.852 68.868 0.054 0.000 0.865 73 T HN 0.276 nan 8.240 nan 0.000 0.435 74 S N 1.070 116.792 115.700 0.036 0.000 2.356 74 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 74 S C 2.042 176.644 174.600 0.002 0.000 1.032 74 S CA 1.197 59.407 58.200 0.018 0.000 1.005 74 S CB -0.409 62.802 63.200 0.017 0.000 0.867 74 S HN 0.409 nan 8.310 nan 0.000 0.449 75 M N 1.060 120.664 119.600 0.006 0.000 2.149 75 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 75 M C 2.303 178.605 176.300 0.005 0.000 1.064 75 M CA 1.423 56.714 55.300 -0.015 0.000 1.102 75 M CB -0.210 32.368 32.600 -0.036 0.000 1.369 75 M HN 0.366 nan 8.290 nan 0.000 0.408 76 S N 0.173 115.890 115.700 0.027 0.000 2.371 76 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 76 S C 1.720 176.315 174.600 -0.008 0.000 1.029 76 S CA 1.415 59.630 58.200 0.025 0.000 0.978 76 S CB -0.100 63.127 63.200 0.044 0.000 0.833 76 S HN 0.512 nan 8.310 nan 0.000 0.466 77 K N 0.599 120.992 120.400 -0.012 0.000 2.063 77 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 77 K C 2.005 178.554 176.600 -0.086 0.000 1.048 77 K CA 1.842 58.109 56.287 -0.033 0.000 0.928 77 K CB -0.368 32.121 32.500 -0.018 0.000 0.713 77 K HN 0.440 nan 8.250 nan 0.000 0.442 78 I N 0.852 121.358 120.570 -0.106 0.000 2.226 78 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 78 I C 2.121 178.178 176.117 -0.101 0.000 1.100 78 I CA 1.186 62.349 61.300 -0.229 0.000 1.374 78 I CB -0.176 37.713 38.000 -0.184 0.000 1.057 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N 0.343 121.551 121.223 -0.025 0.000 2.217 79 L HA -0.142 4.197 4.340 -0.000 0.000 0.211 79 L C 2.388 179.165 176.870 -0.155 0.000 1.107 79 L CA 0.738 55.540 54.840 -0.063 0.000 0.783 79 L CB -0.427 41.617 42.059 -0.025 0.000 0.919 79 L HN 0.121 nan 8.230 nan 0.000 0.442 80 K N -0.317 120.024 120.400 -0.098 0.000 2.281 80 K HA -0.130 4.189 4.320 -0.000 0.000 0.203 80 K C 1.811 178.355 176.600 -0.092 0.000 1.046 80 K CA 1.058 57.293 56.287 -0.086 0.000 0.938 80 K CB -0.782 31.688 32.500 -0.050 0.000 0.737 80 K HN 0.405 nan 8.250 nan 0.000 0.458 81 C N 0.808 120.050 119.300 -0.097 0.000 2.576 81 C HA 0.291 4.750 4.460 -0.000 0.000 0.267 81 C C 1.188 176.158 174.990 -0.034 0.000 1.364 81 C CA -0.798 58.217 59.018 -0.005 0.000 1.723 81 C CB -1.235 26.501 27.740 -0.007 0.000 1.778 81 C HN 0.238 nan 8.230 nan 0.000 0.572 82 A N 0.897 123.485 122.820 -0.386 0.000 2.290 82 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 82 A C 0.663 178.067 177.584 -0.300 0.000 1.202 82 A CA 0.108 51.750 52.037 -0.658 0.000 0.837 82 A CB 0.191 18.392 19.000 -1.333 0.000 1.139 82 A HN 0.457 nan 8.150 nan 0.000 0.509 83 G N 0.964 109.656 108.800 -0.180 0.000 2.594 83 G HA2 0.222 4.182 3.960 -0.000 0.000 0.243 83 G HA3 0.222 4.182 3.960 -0.000 0.000 0.243 83 G C 0.466 175.294 174.900 -0.120 0.000 1.229 83 G CA -0.234 44.801 45.100 -0.108 0.000 0.843 83 G HN 0.872 nan 8.290 nan 0.000 0.578 84 N N -0.022 118.629 118.700 -0.082 0.000 2.364 84 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 84 N C 1.047 176.523 175.510 -0.055 0.000 1.022 84 N CA 0.852 53.861 53.050 -0.069 0.000 0.883 84 N CB 0.252 38.711 38.487 -0.047 0.000 0.965 84 N HN 0.459 nan 8.380 nan 0.000 0.438 85 E N 0.391 120.565 120.200 -0.044 0.000 2.501 85 E HA 0.098 4.448 4.350 -0.000 0.000 0.200 85 E C -0.683 175.905 176.600 -0.020 0.000 1.016 85 E CA 0.046 56.430 56.400 -0.027 0.000 0.921 85 E CB 0.142 29.833 29.700 -0.015 0.000 1.034 85 E HN 0.283 nan 8.360 nan 0.000 0.468 86 D N 1.137 121.514 120.400 -0.039 0.000 2.414 86 D HA 0.139 4.779 4.640 -0.000 0.000 0.242 86 D C 0.517 176.823 176.300 0.010 0.000 1.129 86 D CA 0.077 54.069 54.000 -0.014 0.000 0.885 86 D CB 1.147 41.910 40.800 -0.061 0.000 1.198 86 D HN 0.028 nan 8.370 nan 0.000 0.437 87 I N 2.462 123.065 120.570 0.054 0.000 2.371 87 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 87 I C 0.284 176.486 176.117 0.141 0.000 1.028 87 I CA -0.270 61.077 61.300 0.077 0.000 1.345 87 I CB 0.551 38.592 38.000 0.069 0.000 1.407 87 I HN 0.066 nan 8.210 nan 0.000 0.501 88 I N 5.727 126.393 120.570 0.160 0.000 2.406 88 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 88 I C -0.327 175.906 176.117 0.194 0.000 0.999 88 I CA -0.274 61.185 61.300 0.264 0.000 1.124 88 I CB 1.985 40.137 38.000 0.254 0.000 1.289 88 I HN 0.497 nan 8.210 nan 0.000 0.441 89 T N 7.183 121.823 114.554 0.144 0.000 2.779 89 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 89 T C -0.228 174.455 174.700 -0.030 0.000 0.987 89 T CA -0.487 61.631 62.100 0.030 0.000 0.966 89 T CB 1.059 69.914 68.868 -0.021 0.000 0.933 89 T HN 0.260 nan 8.240 nan 0.000 0.442 90 L N 3.461 124.618 121.223 -0.110 0.000 2.322 90 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 90 L C 0.297 176.916 176.870 -0.419 0.000 1.036 90 L CA -0.880 53.857 54.840 -0.171 0.000 0.807 90 L CB 1.389 43.421 42.059 -0.045 0.000 1.226 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 R N 2.341 122.681 120.500 -0.266 0.000 2.536 91 R HA 0.783 5.123 4.340 -0.000 0.000 0.269 91 R C -2.066 174.199 176.300 -0.059 0.000 1.113 91 R CA -0.417 55.517 56.100 -0.277 0.000 0.948 91 R CB 2.175 32.344 30.300 -0.219 0.000 1.237 91 R HN 0.791 nan 8.270 nan 0.000 0.441 92 A N 3.407 126.247 122.820 0.033 0.000 2.488 92 A HA 0.461 4.781 4.320 -0.000 0.000 0.295 92 A C -1.143 176.483 177.584 0.070 0.000 1.045 92 A CA -0.855 51.242 52.037 0.100 0.000 0.703 92 A CB 1.648 20.772 19.000 0.206 0.000 1.271 92 A HN 0.633 nan 8.150 nan 0.000 0.400 93 E N 0.999 121.216 120.200 0.028 0.000 2.409 93 E HA 0.171 4.521 4.350 -0.000 0.000 0.257 93 E C -0.565 176.049 176.600 0.024 0.000 1.150 93 E CA -0.140 56.270 56.400 0.016 0.000 0.942 93 E CB 0.476 30.176 29.700 0.000 0.000 0.979 93 E HN 0.582 nan 8.360 nan 0.000 0.447 94 D N 1.836 122.245 120.400 0.015 0.000 2.455 94 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 94 D C 0.045 176.348 176.300 0.005 0.000 1.138 94 D CA 0.365 54.371 54.000 0.011 0.000 0.877 94 D CB 0.133 40.937 40.800 0.007 0.000 1.187 94 D HN 0.274 nan 8.370 nan 0.000 0.451 95 N N 0.129 118.830 118.700 0.001 0.000 2.740 95 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 95 N C -0.534 174.977 175.510 0.001 0.000 1.062 95 N CA 0.759 53.809 53.050 -0.001 0.000 0.704 95 N CB -1.476 37.011 38.487 -0.000 0.000 0.968 95 N HN 0.505 nan 8.380 nan 0.000 0.547 96 A N -0.004 122.817 122.820 0.002 0.000 2.540 96 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 96 A C 1.223 178.808 177.584 0.001 0.000 1.061 96 A CA 0.447 52.486 52.037 0.004 0.000 0.758 96 A CB 0.346 19.354 19.000 0.013 0.000 0.991 96 A HN 0.226 nan 8.150 nan 0.000 0.502 97 D N -0.170 120.230 120.400 -0.001 0.000 2.366 97 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 97 D C 0.752 177.050 176.300 -0.004 0.000 1.022 97 D CA 1.512 55.512 54.000 -0.001 0.000 0.868 97 D CB 0.318 41.117 40.800 -0.001 0.000 0.953 97 D HN 0.766 nan 8.370 nan 0.000 0.514 98 T N -2.170 112.380 114.554 -0.006 0.000 2.864 98 T HA 0.569 4.918 4.350 -0.000 0.000 0.299 98 T C -1.163 173.530 174.700 -0.011 0.000 1.166 98 T CA -0.973 61.120 62.100 -0.011 0.000 1.007 98 T CB 2.000 70.861 68.868 -0.013 0.000 1.219 98 T HN -0.091 nan 8.240 nan 0.000 0.506 99 L N 1.786 122.996 121.223 -0.022 0.000 2.356 99 L HA 0.845 5.185 4.340 -0.000 0.000 0.277 99 L C -0.173 176.676 176.870 -0.035 0.000 0.996 99 L CA -0.678 54.149 54.840 -0.021 0.000 0.822 99 L CB 1.260 43.291 42.059 -0.048 0.000 1.256 99 L HN 1.112 nan 8.230 nan 0.000 0.413 100 A N 5.566 128.360 122.820 -0.044 0.000 2.301 100 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 100 A C -1.159 176.371 177.584 -0.090 0.000 1.185 100 A CA -0.329 51.666 52.037 -0.071 0.000 0.830 100 A CB 0.151 19.101 19.000 -0.084 0.000 1.112 100 A HN 0.620 nan 8.150 nan 0.000 0.508 101 L N 3.151 124.303 121.223 -0.119 0.000 2.349 101 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 101 L C -0.476 176.170 176.870 -0.373 0.000 0.996 101 L CA -0.276 54.453 54.840 -0.184 0.000 0.825 101 L CB 1.812 43.776 42.059 -0.158 0.000 1.243 101 L HN 0.392 nan 8.230 nan 0.000 0.412 102 V N 3.355 123.104 119.914 -0.275 0.000 2.459 102 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 102 V C -0.726 175.335 176.094 -0.054 0.000 1.029 102 V CA -0.464 61.689 62.300 -0.245 0.000 0.874 102 V CB 1.512 33.271 31.823 -0.107 0.000 0.985 102 V HN 0.344 nan 8.190 nan 0.000 0.438 103 F N 2.266 122.262 119.950 0.076 0.000 2.427 103 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 103 F C 0.437 176.263 175.800 0.044 0.000 1.125 103 F CA -1.608 56.433 58.000 0.068 0.000 0.989 103 F CB 1.257 40.319 39.000 0.103 0.000 1.165 103 F HN 0.476 nan 8.300 nan 0.000 0.442 104 E N 1.865 122.194 120.200 0.214 0.000 2.134 104 E HA 0.632 4.981 4.350 -0.000 0.000 0.278 104 E C -0.583 176.074 176.600 0.095 0.000 0.959 104 E CA -0.825 55.646 56.400 0.118 0.000 0.783 104 E CB 1.650 31.396 29.700 0.077 0.000 1.095 104 E HN 0.643 nan 8.360 nan 0.000 0.399 105 A N 4.853 127.720 122.820 0.077 0.000 2.354 105 A HA 0.291 4.611 4.320 -0.000 0.000 0.281 105 A C -1.843 175.763 177.584 0.036 0.000 1.174 105 A CA -1.169 50.898 52.037 0.051 0.000 0.828 105 A CB 0.239 19.267 19.000 0.047 0.000 1.099 105 A HN 0.458 nan 8.150 nan 0.000 0.516 106 P HA -0.003 nan 4.420 nan 0.000 0.226 106 P C 0.783 178.093 177.300 0.016 0.000 1.161 106 P CA 0.660 63.773 63.100 0.022 0.000 0.804 106 P CB 0.392 32.102 31.700 0.018 0.000 0.829 107 N N -0.713 117.996 118.700 0.014 0.000 2.240 107 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 107 N C 1.030 176.548 175.510 0.013 0.000 1.042 107 N CA 0.574 53.631 53.050 0.011 0.000 0.861 107 N CB -0.771 37.721 38.487 0.008 0.000 1.026 107 N HN 0.192 nan 8.380 nan 0.000 0.441 108 Q N 0.948 120.757 119.800 0.016 0.000 2.492 108 Q HA 0.038 4.378 4.340 -0.000 0.000 0.238 108 Q C -0.665 175.346 176.000 0.019 0.000 1.045 108 Q CA 0.342 56.155 55.803 0.017 0.000 0.934 108 Q CB 0.513 29.263 28.738 0.021 0.000 1.276 108 Q HN 0.194 nan 8.270 nan 0.000 0.521 109 E N 2.304 122.514 120.200 0.016 0.000 2.206 109 E HA 0.187 4.537 4.350 -0.000 0.000 0.244 109 E C -1.024 175.586 176.600 0.017 0.000 1.055 109 E CA -0.145 56.264 56.400 0.015 0.000 0.970 109 E CB 0.547 30.252 29.700 0.009 0.000 1.256 109 E HN 0.170 nan 8.360 nan 0.000 0.456 110 K N 1.547 121.962 120.400 0.025 0.000 2.581 110 K HA 0.355 4.675 4.320 -0.000 0.000 0.249 110 K C -1.671 174.956 176.600 0.044 0.000 0.966 110 K CA -0.592 55.714 56.287 0.032 0.000 0.811 110 K CB 1.649 34.174 32.500 0.042 0.000 1.223 110 K HN 0.091 nan 8.250 nan 0.000 0.438 111 V N 2.188 122.120 119.914 0.029 0.000 2.577 111 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 111 V C -0.636 175.455 176.094 -0.004 0.000 1.042 111 V CA -0.878 61.439 62.300 0.027 0.000 0.872 111 V CB 1.744 33.566 31.823 -0.002 0.000 0.998 111 V HN 0.774 nan 8.190 nan 0.000 0.423 112 S N 3.053 118.764 115.700 0.019 0.000 2.472 112 S HA 0.628 5.097 4.470 -0.000 0.000 0.303 112 S C -1.034 173.407 174.600 -0.264 0.000 1.099 112 S CA -0.797 57.347 58.200 -0.094 0.000 1.077 112 S CB 1.365 64.675 63.200 0.182 0.000 1.031 112 S HN 0.785 nan 8.310 nan 0.000 0.487 113 D N 1.803 121.928 120.400 -0.458 0.000 2.549 113 D HA 0.337 4.977 4.640 -0.000 0.000 0.251 113 D C -1.265 174.664 176.300 -0.619 0.000 1.153 113 D CA -0.129 53.623 54.000 -0.413 0.000 0.861 113 D CB 1.377 42.018 40.800 -0.264 0.000 1.207 113 D HN 0.401 nan 8.370 nan 0.000 0.543 114 Y N 0.511 120.634 120.300 -0.294 0.000 2.487 114 Y HA 0.340 4.890 4.550 -0.000 0.000 0.337 114 Y C 0.465 176.267 175.900 -0.163 0.000 1.076 114 Y CA -0.913 57.063 58.100 -0.206 0.000 1.115 114 Y CB 2.141 40.467 38.460 -0.224 0.000 1.235 114 Y HN 0.235 nan 8.280 nan 0.000 0.468 115 E N 3.126 123.354 120.200 0.048 0.000 2.279 115 E HA 0.340 4.690 4.350 -0.000 0.000 0.252 115 E C -1.615 174.997 176.600 0.020 0.000 0.894 115 E CA -0.599 55.802 56.400 0.001 0.000 0.785 115 E CB 0.982 30.666 29.700 -0.025 0.000 1.237 115 E HN 0.715 nan 8.360 nan 0.000 0.418 116 M N 4.340 123.941 119.600 0.002 0.000 2.144 116 M HA 0.331 4.810 4.480 -0.000 0.000 0.356 116 M C -0.710 175.583 176.300 -0.011 0.000 1.217 116 M CA -0.459 54.837 55.300 -0.006 0.000 1.087 116 M CB 0.637 33.218 32.600 -0.031 0.000 1.609 116 M HN 0.322 nan 8.290 nan 0.000 0.467 117 K N 4.942 125.341 120.400 -0.002 0.000 2.412 117 K HA 0.265 4.585 4.320 -0.000 0.000 0.281 117 K C -0.895 175.703 176.600 -0.003 0.000 1.027 117 K CA 0.068 56.354 56.287 -0.001 0.000 0.989 117 K CB 0.426 32.929 32.500 0.006 0.000 0.935 117 K HN 0.655 nan 8.250 nan 0.000 0.475 118 L N 3.380 124.601 121.223 -0.003 0.000 2.399 118 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 118 L C 0.186 177.064 176.870 0.014 0.000 1.089 118 L CA -0.952 53.890 54.840 0.002 0.000 0.802 118 L CB 0.831 42.890 42.059 -0.001 0.000 1.180 118 L HN 0.408 nan 8.230 nan 0.000 0.454 119 M N 0.375 119.990 119.600 0.024 0.000 2.478 119 M HA 0.330 4.810 4.480 -0.000 0.000 0.327 119 M C -0.995 175.322 176.300 0.029 0.000 1.187 119 M CA -0.701 54.616 55.300 0.029 0.000 1.022 119 M CB 1.243 33.866 32.600 0.039 0.000 1.629 119 M HN 0.326 nan 8.290 nan 0.000 0.461 120 D N 2.896 123.312 120.400 0.026 0.000 2.347 120 D HA 0.525 5.164 4.640 -0.000 0.000 0.235 120 D C -0.687 175.630 176.300 0.029 0.000 1.149 120 D CA 0.053 54.068 54.000 0.024 0.000 0.850 120 D CB 0.842 41.653 40.800 0.018 0.000 1.061 120 D HN 0.394 nan 8.370 nan 0.000 0.487 121 L N 1.988 123.230 121.223 0.032 0.000 2.362 121 L HA 0.242 4.581 4.340 -0.000 0.000 0.275 121 L C 0.109 176.996 176.870 0.028 0.000 0.998 121 L CA -1.067 53.794 54.840 0.035 0.000 0.820 121 L CB 2.101 44.188 42.059 0.046 0.000 1.270 121 L HN 0.149 nan 8.230 nan 0.000 0.415 122 D N 2.137 122.553 120.400 0.027 0.000 2.343 122 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 122 D C 0.717 177.030 176.300 0.021 0.000 1.187 122 D CA -0.118 53.895 54.000 0.022 0.000 0.875 122 D CB 1.556 42.370 40.800 0.023 0.000 1.136 122 D HN 0.158 nan 8.370 nan 0.000 0.469 123 V N 4.065 123.988 119.914 0.015 0.000 2.276 123 V HA -0.162 3.957 4.120 -0.000 0.000 0.224 123 V C 0.967 177.065 176.094 0.006 0.000 0.988 123 V CA 1.697 64.002 62.300 0.009 0.000 1.003 123 V CB -0.870 30.955 31.823 0.003 0.000 0.653 123 V HN 1.006 nan 8.190 nan 0.000 0.478 124 E N 0.324 120.526 120.200 0.003 0.000 2.442 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.177 124 E C -0.160 176.431 176.600 -0.015 0.000 1.505 124 E CA 0.305 56.705 56.400 0.000 0.000 0.662 124 E CB -1.027 28.681 29.700 0.014 0.000 1.117 124 E HN 0.635 nan 8.360 nan 0.000 0.375 125 Q N 3.742 123.528 119.800 -0.022 0.000 2.381 125 Q HA 0.475 4.814 4.340 -0.000 0.000 0.263 125 Q C -0.712 175.263 176.000 -0.041 0.000 1.030 125 Q CA -0.653 55.127 55.803 -0.039 0.000 0.772 125 Q CB 0.912 29.626 28.738 -0.040 0.000 1.232 125 Q HN 0.448 nan 8.270 nan 0.000 0.476 126 L N 2.116 123.308 121.223 -0.052 0.000 2.357 126 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 126 L C 0.804 177.632 176.870 -0.069 0.000 1.080 126 L CA -0.814 53.995 54.840 -0.051 0.000 0.803 126 L CB 1.314 43.346 42.059 -0.046 0.000 1.174 126 L HN 0.709 nan 8.230 nan 0.000 0.443 127 G N 2.794 111.559 108.800 -0.059 0.000 2.398 127 G HA2 0.344 4.304 3.960 -0.000 0.000 0.246 127 G HA3 0.344 4.304 3.960 -0.000 0.000 0.246 127 G C -0.273 174.572 174.900 -0.092 0.000 1.289 127 G CA -0.479 44.582 45.100 -0.065 0.000 0.869 127 G HN 0.474 nan 8.290 nan 0.000 0.543 128 I N 3.320 123.819 120.570 -0.119 0.000 2.352 128 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 128 I C -1.542 174.524 176.117 -0.086 0.000 1.036 128 I CA -1.438 59.762 61.300 -0.167 0.000 1.336 128 I CB 1.080 38.919 38.000 -0.269 0.000 1.407 128 I HN 0.304 nan 8.210 nan 0.000 0.497 129 P HA -0.022 nan 4.420 nan 0.000 0.264 129 P C -0.540 176.759 177.300 -0.002 0.000 1.179 129 P CA -0.094 62.987 63.100 -0.032 0.000 0.763 129 P CB 0.446 32.128 31.700 -0.030 0.000 0.806 130 E N 2.150 122.345 120.200 -0.009 0.000 2.200 130 E HA 0.270 4.620 4.350 -0.000 0.000 0.283 130 E C -0.416 176.162 176.600 -0.038 0.000 1.015 130 E CA -0.375 56.026 56.400 0.001 0.000 0.819 130 E CB 0.414 30.113 29.700 -0.002 0.000 1.081 130 E HN 0.434 nan 8.360 nan 0.000 0.397 131 Q N 2.334 122.097 119.800 -0.062 0.000 2.737 131 Q HA 0.456 4.796 4.340 -0.000 0.000 0.307 131 Q C -0.977 174.894 176.000 -0.215 0.000 0.905 131 Q CA -1.073 54.622 55.803 -0.181 0.000 0.753 131 Q CB 1.257 29.808 28.738 -0.312 0.000 1.463 131 Q HN 0.419 nan 8.270 nan 0.000 0.455 132 E N -0.243 119.792 120.200 -0.275 0.000 2.281 132 E HA 0.554 4.904 4.350 -0.000 0.000 0.262 132 E C -1.524 174.857 176.600 -0.364 0.000 0.933 132 E CA -0.782 55.520 56.400 -0.163 0.000 0.809 132 E CB 1.774 31.446 29.700 -0.046 0.000 1.242 132 E HN 0.402 nan 8.360 nan 0.000 0.418 133 Y N -0.444 119.851 120.300 -0.008 0.000 2.499 133 Y HA 0.152 4.701 4.550 -0.000 0.000 0.347 133 Y C 1.121 177.017 175.900 -0.007 0.000 0.987 133 Y CA -0.595 57.503 58.100 -0.005 0.000 1.044 133 Y CB 2.076 40.528 38.460 -0.014 0.000 1.245 133 Y HN 0.477 nan 8.280 nan 0.000 0.461 134 S N -0.124 115.666 115.700 0.150 0.000 2.359 134 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 134 S C 0.179 174.822 174.600 0.072 0.000 1.035 134 S CA 0.964 59.213 58.200 0.082 0.000 1.018 134 S CB -0.132 63.107 63.200 0.065 0.000 0.876 134 S HN 0.585 nan 8.310 nan 0.000 0.448 135 C N 1.473 120.823 119.300 0.083 0.000 2.482 135 C HA 0.739 5.199 4.460 -0.000 0.000 0.317 135 C C -0.299 174.691 174.990 0.001 0.000 1.197 135 C CA -0.883 58.153 59.018 0.031 0.000 1.432 135 C CB 1.351 29.096 27.740 0.009 0.000 2.062 135 C HN 0.187 nan 8.230 nan 0.000 0.471 136 V N 3.930 123.827 119.914 -0.029 0.000 2.444 136 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 136 V C -0.487 175.558 176.094 -0.081 0.000 1.022 136 V CA -0.384 61.865 62.300 -0.084 0.000 0.850 136 V CB 1.712 33.491 31.823 -0.073 0.000 0.992 136 V HN 0.676 nan 8.190 nan 0.000 0.426 137 V N 5.029 124.878 119.914 -0.109 0.000 2.409 137 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 137 V C 0.020 176.045 176.094 -0.115 0.000 1.020 137 V CA -0.822 61.427 62.300 -0.085 0.000 0.848 137 V CB 1.686 33.474 31.823 -0.058 0.000 0.990 137 V HN 0.782 nan 8.190 nan 0.000 0.430 138 K N 6.822 127.170 120.400 -0.087 0.000 2.185 138 K HA 0.826 5.145 4.320 -0.000 0.000 0.269 138 K C -0.718 175.845 176.600 -0.061 0.000 0.987 138 K CA -0.463 55.766 56.287 -0.097 0.000 0.865 138 K CB 1.369 33.822 32.500 -0.078 0.000 1.090 138 K HN 0.882 nan 8.250 nan 0.000 0.450 139 M N 1.489 121.045 119.600 -0.072 0.000 2.721 139 M HA 0.492 4.972 4.480 -0.000 0.000 0.271 139 M C -2.872 173.413 176.300 -0.024 0.000 1.259 139 M CA -2.405 52.881 55.300 -0.023 0.000 0.835 139 M CB 1.915 34.528 32.600 0.022 0.000 1.689 139 M HN 0.144 nan 8.290 nan 0.000 0.470 140 P HA 0.100 nan 4.420 nan 0.000 0.265 140 P C 0.405 177.738 177.300 0.055 0.000 1.193 140 P CA 0.107 63.221 63.100 0.024 0.000 0.765 140 P CB 0.822 32.540 31.700 0.029 0.000 0.823 141 S N 2.358 118.102 115.700 0.074 0.000 2.383 141 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 141 S C 2.187 176.885 174.600 0.163 0.000 1.026 141 S CA 1.299 59.593 58.200 0.157 0.000 0.981 141 S CB -1.611 61.732 63.200 0.238 0.000 0.818 141 S HN 0.513 nan 8.310 nan 0.000 0.472 142 G N 1.597 110.452 108.800 0.091 0.000 2.422 142 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 142 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 142 G C 1.537 176.448 174.900 0.018 0.000 1.146 142 G CA 0.723 45.849 45.100 0.045 0.000 0.769 142 G HN 0.448 nan 8.290 nan 0.000 0.547 143 E N 0.013 120.232 120.200 0.032 0.000 2.047 143 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 143 E C 2.092 178.674 176.600 -0.029 0.000 0.987 143 E CA 0.456 56.857 56.400 0.001 0.000 0.799 143 E CB -0.410 29.304 29.700 0.024 0.000 0.752 143 E HN 0.426 nan 8.360 nan 0.000 0.449 144 F N 1.599 121.469 119.950 -0.134 0.000 2.171 144 F HA -0.174 4.352 4.527 -0.000 0.000 0.300 144 F C 2.159 177.857 175.800 -0.169 0.000 1.090 144 F CA 1.376 59.253 58.000 -0.205 0.000 1.293 144 F CB -0.366 38.548 39.000 -0.142 0.000 1.013 144 F HN -0.029 nan 8.300 nan 0.000 0.486 145 A N 0.462 123.184 122.820 -0.164 0.000 1.877 145 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 145 A C 2.238 179.647 177.584 -0.292 0.000 1.186 145 A CA 1.849 53.737 52.037 -0.248 0.000 0.620 145 A CB -0.822 18.127 19.000 -0.085 0.000 0.822 145 A HN 0.393 nan 8.150 nan 0.000 0.443 146 R N 0.302 120.681 120.500 -0.202 0.000 2.082 146 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 146 R C 1.840 177.996 176.300 -0.241 0.000 1.136 146 R CA 2.136 58.129 56.100 -0.179 0.000 0.935 146 R CB -0.953 29.281 30.300 -0.110 0.000 0.842 146 R HN 0.532 nan 8.270 nan 0.000 0.430 147 I N -0.151 120.244 120.570 -0.292 0.000 2.145 147 I HA -0.446 3.724 4.170 -0.000 0.000 0.244 147 I C 2.345 178.222 176.117 -0.400 0.000 1.075 147 I CA 1.690 62.779 61.300 -0.352 0.000 1.332 147 I CB -0.347 37.334 38.000 -0.532 0.000 1.033 147 I HN 0.330 nan 8.210 nan 0.000 0.410 148 C N -0.126 118.846 119.300 -0.548 0.000 2.446 148 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 148 C C 2.941 177.709 174.990 -0.370 0.000 1.275 148 C CA 0.675 59.397 59.018 -0.494 0.000 1.727 148 C CB -1.055 26.272 27.740 -0.688 0.000 2.010 148 C HN 0.443 nan 8.230 nan 0.000 0.486 149 R N 1.467 121.747 120.500 -0.366 0.000 2.070 149 R HA -0.107 4.232 4.340 -0.000 0.000 0.233 149 R C 1.699 177.682 176.300 -0.529 0.000 1.137 149 R CA 2.033 57.902 56.100 -0.384 0.000 0.945 149 R CB -0.567 29.564 30.300 -0.282 0.000 0.845 149 R HN 0.468 nan 8.270 nan 0.000 0.430 150 D N 0.160 120.356 120.400 -0.340 0.000 2.077 150 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 150 D C 1.975 178.149 176.300 -0.209 0.000 0.989 150 D CA 1.543 55.405 54.000 -0.230 0.000 0.831 150 D CB -0.473 40.268 40.800 -0.099 0.000 0.979 150 D HN 0.202 nan 8.370 nan 0.000 0.449 151 L N 1.219 122.348 121.223 -0.158 0.000 2.151 151 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 151 L C 2.415 179.225 176.870 -0.100 0.000 1.084 151 L CA 1.578 56.362 54.840 -0.092 0.000 0.764 151 L CB -0.777 41.246 42.059 -0.061 0.000 0.891 151 L HN 0.101 nan 8.230 nan 0.000 0.435 152 S N -1.980 113.600 115.700 -0.200 0.000 2.507 152 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 152 S C 1.521 176.082 174.600 -0.064 0.000 0.988 152 S CA 0.786 58.895 58.200 -0.152 0.000 0.944 152 S CB -0.677 62.404 63.200 -0.198 0.000 0.762 152 S HN 0.586 nan 8.310 nan 0.000 0.526 153 H N 0.134 119.185 119.070 -0.031 0.000 2.529 153 H HA 0.200 4.755 4.556 -0.001 0.000 0.277 153 H C 1.365 176.685 175.328 -0.013 0.000 0.999 153 H CA 0.785 56.819 56.048 -0.023 0.000 1.256 153 H CB 0.160 29.905 29.762 -0.028 0.000 1.402 153 H HN 0.383 nan 8.280 nan 0.000 0.566 154 I N -0.640 119.984 120.570 0.090 0.000 2.810 154 I HA 0.185 4.355 4.170 -0.000 0.000 0.262 154 I C 1.407 177.548 176.117 0.040 0.000 1.131 154 I CA 0.679 62.013 61.300 0.056 0.000 1.453 154 I CB -0.350 37.674 38.000 0.040 0.000 1.161 154 I HN 0.151 nan 8.210 nan 0.000 0.444 155 G N -0.097 108.721 108.800 0.030 0.000 2.721 155 G HA2 0.365 4.325 3.960 -0.000 0.000 0.296 155 G HA3 0.365 4.325 3.960 -0.000 0.000 0.296 155 G C -0.659 174.254 174.900 0.023 0.000 1.383 155 G CA -0.207 44.909 45.100 0.027 0.000 0.788 155 G HN -0.077 nan 8.290 nan 0.000 0.500 156 D N -0.276 120.141 120.400 0.029 0.000 2.327 156 D HA 0.311 4.951 4.640 -0.000 0.000 0.205 156 D C 1.133 177.461 176.300 0.047 0.000 0.989 156 D CA 1.027 55.048 54.000 0.034 0.000 0.873 156 D CB 0.744 41.567 40.800 0.038 0.000 0.955 156 D HN 0.551 nan 8.370 nan 0.000 0.515 157 A N 0.597 123.446 122.820 0.047 0.000 2.371 157 A HA 0.551 4.871 4.320 -0.000 0.000 0.311 157 A C -0.923 176.705 177.584 0.074 0.000 1.068 157 A CA -0.624 51.451 52.037 0.062 0.000 0.744 157 A CB 2.130 21.153 19.000 0.039 0.000 1.239 157 A HN -0.044 nan 8.150 nan 0.000 0.435 158 V N 4.107 124.094 119.914 0.122 0.000 2.370 158 V HA 0.526 4.646 4.120 -0.000 0.000 0.283 158 V C -0.509 175.682 176.094 0.161 0.000 1.023 158 V CA -0.373 62.022 62.300 0.158 0.000 0.857 158 V CB 1.364 33.319 31.823 0.219 0.000 0.985 158 V HN 0.693 nan 8.190 nan 0.000 0.443 159 V N 8.792 128.772 119.914 0.111 0.000 2.408 159 V HA 0.387 4.506 4.120 -0.000 0.000 0.267 159 V C 0.309 176.457 176.094 0.091 0.000 1.047 159 V CA -0.128 62.211 62.300 0.065 0.000 0.937 159 V CB 0.789 32.625 31.823 0.020 0.000 0.999 159 V HN 0.690 nan 8.190 nan 0.000 0.472 160 I N 4.262 124.895 120.570 0.105 0.000 2.359 160 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 160 I C 0.193 176.274 176.117 -0.060 0.000 0.987 160 I CA 0.092 61.402 61.300 0.016 0.000 1.225 160 I CB 1.741 39.846 38.000 0.175 0.000 1.366 160 I HN 0.623 nan 8.210 nan 0.000 0.466 161 S N 5.853 121.448 115.700 -0.175 0.000 2.672 161 S HA 0.527 4.996 4.470 -0.000 0.000 0.291 161 S C -1.344 173.161 174.600 -0.159 0.000 1.145 161 S CA -0.435 57.693 58.200 -0.121 0.000 1.013 161 S CB 1.378 64.523 63.200 -0.091 0.000 1.017 161 S HN 0.771 nan 8.310 nan 0.000 0.487 162 C N 4.726 123.965 119.300 -0.102 0.000 2.481 162 C HA 0.940 5.400 4.460 -0.000 0.000 0.324 162 C C 0.237 175.193 174.990 -0.056 0.000 1.170 162 C CA 0.207 59.167 59.018 -0.097 0.000 1.361 162 C CB 0.216 27.908 27.740 -0.080 0.000 1.977 162 C HN 1.160 nan 8.230 nan 0.000 0.459 163 A N 4.296 127.085 122.820 -0.050 0.000 2.475 163 A HA 0.631 4.951 4.320 -0.000 0.000 0.281 163 A C 0.783 178.352 177.584 -0.026 0.000 1.263 163 A CA -0.440 51.578 52.037 -0.031 0.000 0.776 163 A CB 0.765 19.749 19.000 -0.027 0.000 1.347 163 A HN 0.892 nan 8.150 nan 0.000 0.443 164 K N -0.686 119.703 120.400 -0.017 0.000 2.209 164 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 164 K C 0.275 176.868 176.600 -0.012 0.000 1.048 164 K CA 2.254 58.534 56.287 -0.013 0.000 0.940 164 K CB -0.122 32.372 32.500 -0.009 0.000 0.729 164 K HN 0.713 nan 8.250 nan 0.000 0.451 165 D N -1.536 118.856 120.400 -0.013 0.000 2.423 165 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 165 D C 0.583 176.878 176.300 -0.008 0.000 1.068 165 D CA 0.041 54.036 54.000 -0.009 0.000 0.860 165 D CB 0.894 41.690 40.800 -0.006 0.000 0.992 165 D HN 0.218 nan 8.370 nan 0.000 0.504 166 G N -0.691 108.098 108.800 -0.018 0.000 2.601 166 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 166 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 166 G C -2.080 172.788 174.900 -0.053 0.000 1.456 166 G CA -0.693 44.396 45.100 -0.019 0.000 0.804 166 G HN 0.112 nan 8.290 nan 0.000 0.499 167 V N -0.091 119.781 119.914 -0.070 0.000 2.680 167 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 167 V C -0.561 175.371 176.094 -0.270 0.000 1.052 167 V CA -0.900 61.278 62.300 -0.203 0.000 0.908 167 V CB 1.750 33.416 31.823 -0.263 0.000 1.001 167 V HN 0.861 nan 8.190 nan 0.000 0.431 168 K N 4.891 125.056 120.400 -0.393 0.000 2.324 168 K HA 0.648 4.968 4.320 -0.000 0.000 0.253 168 K C -1.925 174.389 176.600 -0.478 0.000 0.932 168 K CA -0.524 55.591 56.287 -0.287 0.000 0.799 168 K CB 1.616 34.048 32.500 -0.114 0.000 1.154 168 K HN 0.572 nan 8.250 nan 0.000 0.425 169 F N 1.356 121.336 119.950 0.050 0.000 2.477 169 F HA 0.397 4.924 4.527 -0.000 0.000 0.335 169 F C -0.228 175.594 175.800 0.036 0.000 1.130 169 F CA -0.666 57.368 58.000 0.057 0.000 0.948 169 F CB 2.351 41.389 39.000 0.063 0.000 1.154 169 F HN 0.276 nan 8.300 nan 0.000 0.439 170 S N 1.783 117.587 115.700 0.175 0.000 2.526 170 S HA 0.937 5.407 4.470 -0.000 0.000 0.293 170 S C -0.744 173.910 174.600 0.090 0.000 1.092 170 S CA -0.744 57.518 58.200 0.103 0.000 0.980 170 S CB 1.988 65.222 63.200 0.057 0.000 1.048 170 S HN 0.794 nan 8.310 nan 0.000 0.483 171 A N 1.367 124.225 122.820 0.064 0.000 2.532 171 A HA 0.954 5.274 4.320 -0.000 0.000 0.290 171 A C -0.775 176.830 177.584 0.035 0.000 1.143 171 A CA -0.859 51.206 52.037 0.047 0.000 0.728 171 A CB 1.928 20.951 19.000 0.037 0.000 1.317 171 A HN 0.806 nan 8.150 nan 0.000 0.414 172 S N -0.793 114.925 115.700 0.029 0.000 2.605 172 S HA 0.637 5.107 4.470 -0.000 0.000 0.279 172 S C -0.302 174.312 174.600 0.022 0.000 1.166 172 S CA 0.332 58.547 58.200 0.024 0.000 0.975 172 S CB 0.679 63.891 63.200 0.020 0.000 1.111 172 S HN 2.195 nan 8.310 nan 0.000 0.465 173 G N 2.545 111.358 108.800 0.021 0.000 3.058 173 G HA2 0.470 4.430 3.960 -0.000 0.000 0.282 173 G HA3 0.470 4.430 3.960 -0.000 0.000 0.282 173 G C 0.010 174.920 174.900 0.017 0.000 1.248 173 G CA -0.470 44.642 45.100 0.020 0.000 0.822 173 G HN 0.589 nan 8.290 nan 0.000 0.579 174 E N -0.808 119.401 120.200 0.016 0.000 2.077 174 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 174 E C 2.461 179.067 176.600 0.011 0.000 0.989 174 E CA 1.597 58.004 56.400 0.012 0.000 0.800 174 E CB -0.152 29.555 29.700 0.011 0.000 0.746 174 E HN 0.354 nan 8.360 nan 0.000 0.452 175 L N -2.793 118.437 121.223 0.013 0.000 2.492 175 L HA 0.318 4.658 4.340 -0.000 0.000 0.223 175 L C 0.840 177.717 176.870 0.012 0.000 1.132 175 L CA 1.125 55.972 54.840 0.011 0.000 0.850 175 L CB 0.329 42.395 42.059 0.011 0.000 0.966 175 L HN 0.074 nan 8.230 nan 0.000 0.454 176 G N 0.085 108.893 108.800 0.014 0.000 2.291 176 G HA2 0.133 4.093 3.960 -0.000 0.000 0.249 176 G HA3 0.133 4.093 3.960 -0.000 0.000 0.249 176 G C -1.593 173.318 174.900 0.018 0.000 1.340 176 G CA -0.341 44.768 45.100 0.015 0.000 1.017 176 G HN 0.763 nan 8.290 nan 0.000 0.470 177 N N -1.179 117.532 118.700 0.020 0.000 2.647 177 N HA 0.809 5.549 4.740 -0.000 0.000 0.266 177 N C -0.271 175.255 175.510 0.026 0.000 1.373 177 N CA 0.018 53.082 53.050 0.023 0.000 0.807 177 N CB 1.915 40.414 38.487 0.021 0.000 1.513 177 N HN 1.653 nan 8.380 nan 0.000 0.505 178 G N -0.934 107.885 108.800 0.032 0.000 2.718 178 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 178 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 178 G C -2.029 172.900 174.900 0.049 0.000 1.421 178 G CA -0.973 44.148 45.100 0.036 0.000 0.902 178 G HN 1.095 nan 8.290 nan 0.000 0.501 179 N N -0.727 118.005 118.700 0.054 0.000 2.406 179 N HA 0.576 5.316 4.740 -0.000 0.000 0.283 179 N C -1.433 174.129 175.510 0.086 0.000 1.074 179 N CA -0.805 52.290 53.050 0.075 0.000 0.916 179 N CB 1.983 40.504 38.487 0.056 0.000 1.639 179 N HN 0.439 nan 8.380 nan 0.000 0.485 180 I N 1.047 121.701 120.570 0.139 0.000 2.378 180 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 180 I C -0.397 175.837 176.117 0.195 0.000 0.992 180 I CA -0.692 60.703 61.300 0.157 0.000 1.154 180 I CB 1.534 39.635 38.000 0.169 0.000 1.315 180 I HN 0.389 nan 8.210 nan 0.000 0.448 181 K N 7.436 127.911 120.400 0.126 0.000 2.394 181 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 181 K C -1.193 175.469 176.600 0.104 0.000 0.967 181 K CA -0.518 55.825 56.287 0.094 0.000 0.855 181 K CB 1.874 34.403 32.500 0.048 0.000 1.101 181 K HN 0.467 nan 8.250 nan 0.000 0.433 182 L N 2.140 123.440 121.223 0.127 0.000 2.282 182 L HA 0.325 4.664 4.340 -0.000 0.000 0.288 182 L C -0.005 176.902 176.870 0.061 0.000 1.033 182 L CA -0.682 54.225 54.840 0.111 0.000 0.807 182 L CB 1.737 43.901 42.059 0.175 0.000 1.209 182 L HN 0.562 nan 8.230 nan 0.000 0.423 183 S N 1.924 117.651 115.700 0.045 0.000 2.565 183 S HA 0.121 4.591 4.470 -0.000 0.000 0.274 183 S C -0.136 174.479 174.600 0.025 0.000 1.309 183 S CA -0.469 57.747 58.200 0.027 0.000 1.043 183 S CB 1.174 64.387 63.200 0.021 0.000 0.939 183 S HN 0.572 nan 8.310 nan 0.000 0.504 184 Q N 1.580 121.389 119.800 0.015 0.000 2.315 184 Q HA 0.093 4.433 4.340 -0.000 0.000 0.289 184 Q C 0.054 176.060 176.000 0.010 0.000 1.044 184 Q CA 0.620 56.430 55.803 0.011 0.000 0.920 184 Q CB 0.464 29.204 28.738 0.002 0.000 1.214 184 Q HN 0.608 nan 8.270 nan 0.000 0.392 185 T N 1.853 116.413 114.554 0.010 0.000 2.919 185 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 185 T C -0.775 173.928 174.700 0.005 0.000 1.020 185 T CA -0.329 61.777 62.100 0.009 0.000 0.994 185 T CB 1.598 70.473 68.868 0.012 0.000 1.180 185 T HN 0.705 nan 8.240 nan 0.000 0.566 195 V N 1.992 121.913 119.914 0.012 0.000 2.357 195 V HA 0.753 4.873 4.120 -0.000 0.000 0.284 195 V C 0.227 176.324 176.094 0.005 0.000 1.018 195 V CA -0.104 62.206 62.300 0.016 0.000 0.841 195 V CB 1.474 33.319 31.823 0.037 0.000 0.991 195 V HN 1.019 nan 8.190 nan 0.000 0.437 196 T N 6.588 121.138 114.554 -0.007 0.000 2.861 196 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 196 T C -0.883 173.805 174.700 -0.020 0.000 1.003 196 T CA -0.324 61.767 62.100 -0.014 0.000 0.977 196 T CB 0.785 69.641 68.868 -0.019 0.000 0.996 196 T HN 0.444 nan 8.240 nan 0.000 0.448 197 I N 4.142 124.702 120.570 -0.018 0.000 2.439 197 I HA 0.399 4.568 4.170 -0.000 0.000 0.285 197 I C -0.239 175.867 176.117 -0.018 0.000 1.021 197 I CA -0.738 60.549 61.300 -0.022 0.000 1.091 197 I CB 2.005 39.992 38.000 -0.021 0.000 1.242 197 I HN 0.613 nan 8.210 nan 0.000 0.439 198 E N 8.590 128.778 120.200 -0.019 0.000 2.149 198 E HA 0.454 4.804 4.350 -0.000 0.000 0.255 198 E C -1.377 175.221 176.600 -0.003 0.000 0.888 198 E CA -0.638 55.756 56.400 -0.011 0.000 0.742 198 E CB 1.429 31.122 29.700 -0.012 0.000 1.164 198 E HN 0.643 nan 8.360 nan 0.000 0.422 199 M N 5.668 125.267 119.600 -0.001 0.000 2.197 199 M HA 0.384 4.863 4.480 -0.000 0.000 0.301 199 M C -0.716 175.588 176.300 0.007 0.000 0.987 199 M CA -0.528 54.775 55.300 0.004 0.000 0.921 199 M CB 1.279 33.876 32.600 -0.004 0.000 1.569 199 M HN 0.341 nan 8.290 nan 0.000 0.431 200 N N 2.931 121.640 118.700 0.013 0.000 2.336 200 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 200 N C -0.464 175.050 175.510 0.007 0.000 1.018 200 N CA 0.761 53.817 53.050 0.010 0.000 0.878 200 N CB 0.297 38.792 38.487 0.013 0.000 0.997 200 N HN 0.834 nan 8.380 nan 0.000 0.433 201 E N -0.325 119.881 120.200 0.010 0.000 2.407 201 E HA 0.436 4.785 4.350 -0.000 0.000 0.279 201 E C -3.207 173.397 176.600 0.007 0.000 1.012 201 E CA -1.843 54.560 56.400 0.006 0.000 0.800 201 E CB 1.935 31.639 29.700 0.006 0.000 1.276 201 E HN -0.235 nan 8.360 nan 0.000 0.452 202 P HA 0.130 nan 4.420 nan 0.000 0.270 202 P C -0.649 176.652 177.300 0.003 0.000 1.223 202 P CA -0.308 62.790 63.100 -0.004 0.000 0.785 202 P CB 0.651 32.346 31.700 -0.010 0.000 0.923 203 V N -1.592 118.322 119.914 -0.001 0.000 3.049 203 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 203 V C -1.221 174.871 176.094 -0.004 0.000 1.148 203 V CA -0.774 61.532 62.300 0.011 0.000 0.990 203 V CB 2.089 33.936 31.823 0.040 0.000 1.039 203 V HN 0.510 nan 8.190 nan 0.000 0.430 204 Q N 2.762 122.558 119.800 -0.006 0.000 2.650 204 Q HA 0.667 5.007 4.340 -0.000 0.000 0.239 204 Q C -2.210 173.767 176.000 -0.038 0.000 0.893 204 Q CA -0.424 55.366 55.803 -0.022 0.000 0.755 204 Q CB 1.694 30.415 28.738 -0.027 0.000 1.349 204 Q HN 0.927 nan 8.270 nan 0.000 0.461 205 L N 1.727 122.926 121.223 -0.039 0.000 2.370 205 L HA 0.700 5.039 4.340 -0.000 0.000 0.266 205 L C -0.483 176.207 176.870 -0.301 0.000 1.002 205 L CA -0.866 53.877 54.840 -0.162 0.000 0.818 205 L CB 2.628 44.663 42.059 -0.040 0.000 1.325 205 L HN 0.445 nan 8.230 nan 0.000 0.418 206 T N 1.266 115.477 114.554 -0.572 0.000 2.829 206 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 206 T C -0.949 173.283 174.700 -0.780 0.000 0.999 206 T CA -0.370 61.463 62.100 -0.444 0.000 0.983 206 T CB 1.167 69.904 68.868 -0.218 0.000 0.968 206 T HN 0.145 nan 8.240 nan 0.000 0.446 207 F N 0.489 120.475 119.950 0.059 0.000 2.626 207 F HA 0.673 5.200 4.527 -0.001 0.000 0.311 207 F C 0.065 175.895 175.800 0.050 0.000 1.088 207 F CA -1.505 56.528 58.000 0.056 0.000 0.949 207 F CB 1.376 40.424 39.000 0.081 0.000 1.322 207 F HN 0.620 nan 8.300 nan 0.000 0.461 208 A N 2.130 125.109 122.820 0.266 0.000 2.350 208 A HA 0.456 4.776 4.320 -0.000 0.000 0.293 208 A C 0.798 178.480 177.584 0.164 0.000 1.231 208 A CA -0.238 51.920 52.037 0.202 0.000 0.883 208 A CB -0.108 19.050 19.000 0.263 0.000 1.133 208 A HN 0.945 nan 8.150 nan 0.000 0.533 209 L N 2.159 123.437 121.223 0.090 0.000 2.131 209 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 209 L C 2.744 179.594 176.870 -0.032 0.000 1.092 209 L CA 1.363 56.203 54.840 -0.000 0.000 0.759 209 L CB -0.329 41.713 42.059 -0.029 0.000 0.903 209 L HN 0.931 nan 8.230 nan 0.000 0.435 210 R N -0.523 119.983 120.500 0.010 0.000 2.119 210 R HA -0.246 4.094 4.340 -0.000 0.000 0.246 210 R C 2.308 178.533 176.300 -0.125 0.000 1.146 210 R CA 2.109 58.180 56.100 -0.049 0.000 0.962 210 R CB -0.352 29.889 30.300 -0.098 0.000 0.863 210 R HN 0.297 nan 8.270 nan 0.000 0.442 211 Y N 0.284 120.495 120.300 -0.149 0.000 2.220 211 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 211 Y C 2.254 177.690 175.900 -0.774 0.000 1.129 211 Y CA 1.106 59.010 58.100 -0.326 0.000 1.161 211 Y CB -0.170 38.122 38.460 -0.279 0.000 0.997 211 Y HN 0.023 nan 8.280 nan 0.000 0.522 212 L N -0.111 120.785 121.223 -0.545 0.000 2.017 212 L HA -0.282 4.057 4.340 -0.000 0.000 0.208 212 L C 1.622 178.274 176.870 -0.363 0.000 1.073 212 L CA 1.807 56.279 54.840 -0.614 0.000 0.745 212 L CB -0.666 41.228 42.059 -0.275 0.000 0.894 212 L HN 0.296 nan 8.230 nan 0.000 0.432 213 N N -0.902 117.651 118.700 -0.245 0.000 2.519 213 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 213 N C 1.567 176.933 175.510 -0.240 0.000 1.062 213 N CA 0.721 53.638 53.050 -0.222 0.000 0.910 213 N CB -0.006 38.368 38.487 -0.188 0.000 0.958 213 N HN 0.196 nan 8.380 nan 0.000 0.445 214 F N -0.462 119.359 119.950 -0.214 0.000 2.270 214 F HA 0.038 4.565 4.527 -0.000 0.000 0.295 214 F C 1.402 177.193 175.800 -0.016 0.000 1.087 214 F CA 0.395 58.342 58.000 -0.088 0.000 1.365 214 F CB -0.003 38.974 39.000 -0.039 0.000 1.056 214 F HN 0.002 nan 8.300 nan 0.000 0.506 215 F N 0.404 120.223 119.950 -0.219 0.000 2.202 215 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 215 F C 2.762 178.344 175.800 -0.363 0.000 1.082 215 F CA 1.444 59.017 58.000 -0.712 0.000 1.313 215 F CB -2.271 36.350 39.000 -0.632 0.000 1.024 215 F HN 0.006 nan 8.300 nan 0.000 0.495 216 T N -2.582 111.982 114.554 0.017 0.000 3.118 216 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 216 T C 1.552 176.187 174.700 -0.107 0.000 1.139 216 T CA 0.429 62.547 62.100 0.028 0.000 1.085 216 T CB -0.430 68.417 68.868 -0.035 0.000 0.934 216 T HN 0.216 nan 8.240 nan 0.000 0.518 217 K N 1.062 121.374 120.400 -0.148 0.000 2.515 217 K HA 0.253 4.573 4.320 -0.000 0.000 0.196 217 K C 2.232 178.748 176.600 -0.140 0.000 1.038 217 K CA 0.678 56.880 56.287 -0.141 0.000 0.967 217 K CB -0.151 32.271 32.500 -0.130 0.000 0.780 217 K HN 0.482 nan 8.250 nan 0.000 0.483 218 A N 0.659 123.325 122.820 -0.256 0.000 2.208 218 A HA -0.030 4.290 4.320 -0.000 0.000 0.209 218 A C 1.853 179.129 177.584 -0.513 0.000 1.161 218 A CA 0.834 52.608 52.037 -0.437 0.000 0.782 218 A CB -0.433 18.120 19.000 -0.744 0.000 0.816 218 A HN 0.137 nan 8.150 nan 0.000 0.477 219 T N 1.596 115.964 114.554 -0.310 0.000 2.685 219 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 219 T C -0.337 174.362 174.700 -0.002 0.000 1.034 219 T CA 2.096 64.173 62.100 -0.038 0.000 1.149 219 T CB -1.097 67.793 68.868 0.036 0.000 0.860 219 T HN 0.440 nan 8.240 nan 0.000 0.449 220 P HA 0.047 nan 4.420 nan 0.000 0.223 220 P C 1.284 178.583 177.300 -0.001 0.000 1.144 220 P CA 0.699 63.790 63.100 -0.016 0.000 0.783 220 P CB -0.266 31.417 31.700 -0.030 0.000 0.771 221 L N -2.308 118.909 121.223 -0.010 0.000 2.217 221 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 221 L C 1.152 178.066 176.870 0.074 0.000 1.107 221 L CA 0.841 55.695 54.840 0.024 0.000 0.783 221 L CB -0.177 41.891 42.059 0.016 0.000 0.919 221 L HN 0.001 nan 8.230 nan 0.000 0.442 222 S N -2.222 113.553 115.700 0.124 0.000 2.547 222 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 222 S C 0.517 175.194 174.600 0.128 0.000 1.150 222 S CA -0.156 58.123 58.200 0.131 0.000 0.850 222 S CB 1.630 64.940 63.200 0.184 0.000 1.118 222 S HN 0.113 nan 8.310 nan 0.000 0.461 223 S N 1.238 116.984 115.700 0.077 0.000 2.558 223 S HA 0.212 4.682 4.470 -0.000 0.000 0.217 223 S C 0.715 175.345 174.600 0.050 0.000 0.975 223 S CA 0.713 58.949 58.200 0.060 0.000 0.912 223 S CB -0.488 62.732 63.200 0.034 0.000 0.776 223 S HN 1.088 nan 8.310 nan 0.000 0.526 224 T N -1.327 113.249 114.554 0.038 0.000 2.916 224 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 224 T C -0.863 173.783 174.700 -0.089 0.000 1.055 224 T CA -0.714 61.377 62.100 -0.016 0.000 1.009 224 T CB 1.698 70.544 68.868 -0.035 0.000 1.118 224 T HN 0.311 nan 8.240 nan 0.000 0.497 225 V N 1.432 121.220 119.914 -0.210 0.000 3.007 225 V HA 0.882 5.002 4.120 -0.000 0.000 0.311 225 V C -0.765 175.092 176.094 -0.395 0.000 1.120 225 V CA -0.157 61.857 62.300 -0.477 0.000 0.980 225 V CB 2.393 33.819 31.823 -0.661 0.000 1.033 225 V HN 1.495 nan 8.190 nan 0.000 0.429 226 T N 4.206 118.496 114.554 -0.440 0.000 2.861 226 T HA 0.731 5.081 4.350 -0.000 0.000 0.287 226 T C -1.029 173.423 174.700 -0.413 0.000 1.003 226 T CA -0.638 61.252 62.100 -0.350 0.000 0.977 226 T CB 1.296 70.006 68.868 -0.264 0.000 0.996 226 T HN 0.632 nan 8.240 nan 0.000 0.448 227 L N 2.802 123.808 121.223 -0.361 0.000 2.305 227 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 227 L C -0.098 176.583 176.870 -0.316 0.000 1.013 227 L CA -0.872 53.753 54.840 -0.358 0.000 0.819 227 L CB 1.889 43.766 42.059 -0.303 0.000 1.227 227 L HN 0.705 nan 8.230 nan 0.000 0.417 228 S N 5.685 121.128 115.700 -0.429 0.000 2.456 228 S HA 0.819 5.289 4.470 -0.000 0.000 0.316 228 S C -0.319 174.004 174.600 -0.462 0.000 1.089 228 S CA -0.773 57.078 58.200 -0.583 0.000 1.101 228 S CB 1.445 63.969 63.200 -1.127 0.000 0.995 228 S HN 0.635 nan 8.310 nan 0.000 0.468 229 M N 0.640 120.168 119.600 -0.120 0.000 2.531 229 M HA 0.779 5.258 4.480 -0.000 0.000 0.286 229 M C -1.259 175.217 176.300 0.294 0.000 1.232 229 M CA -0.677 54.708 55.300 0.143 0.000 0.877 229 M CB 2.217 34.898 32.600 0.136 0.000 1.726 229 M HN 0.367 nan 8.290 nan 0.000 0.463 230 S N 0.738 116.622 115.700 0.307 0.000 2.579 230 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 230 S C -0.653 174.034 174.600 0.145 0.000 1.141 230 S CA -0.772 57.541 58.200 0.188 0.000 0.843 230 S CB 2.086 65.364 63.200 0.129 0.000 1.122 230 S HN 0.974 nan 8.310 nan 0.000 0.468 231 A N 1.423 124.292 122.820 0.083 0.000 2.531 231 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 231 A C 0.263 177.879 177.584 0.054 0.000 1.062 231 A CA 0.316 52.385 52.037 0.053 0.000 0.760 231 A CB -0.491 18.524 19.000 0.025 0.000 0.995 231 A HN 0.935 nan 8.150 nan 0.000 0.501 232 D N -1.714 118.715 120.400 0.047 0.000 3.041 232 D HA -0.164 4.476 4.640 -0.000 0.000 0.220 232 D C -0.004 176.338 176.300 0.071 0.000 1.157 232 D CA 1.555 55.581 54.000 0.043 0.000 0.876 232 D CB -2.466 38.348 40.800 0.023 0.000 1.107 232 D HN 1.462 nan 8.370 nan 0.000 0.422 233 V N -5.180 114.807 119.914 0.123 0.000 3.087 233 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 233 V C -2.730 173.520 176.094 0.259 0.000 1.187 233 V CA -2.065 60.333 62.300 0.164 0.000 0.999 233 V CB 2.442 34.351 31.823 0.143 0.000 1.049 233 V HN -0.289 nan 8.190 nan 0.000 0.431 234 P HA 0.211 nan 4.420 nan 0.000 0.266 234 P C -0.482 176.978 177.300 0.268 0.000 1.193 234 P CA -0.030 63.256 63.100 0.310 0.000 0.770 234 P CB 0.261 32.148 31.700 0.312 0.000 0.836 235 L N 4.091 125.378 121.223 0.105 0.000 2.416 235 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 235 L C -0.756 175.999 176.870 -0.191 0.000 1.161 235 L CA 0.200 54.925 54.840 -0.191 0.000 0.845 235 L CB 0.438 42.035 42.059 -0.770 0.000 1.119 235 L HN 0.058 nan 8.230 nan 0.000 0.464 236 V N 5.884 125.582 119.914 -0.360 0.000 2.417 236 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 236 V C -0.322 175.504 176.094 -0.448 0.000 1.024 236 V CA -0.741 61.221 62.300 -0.564 0.000 0.861 236 V CB 1.525 32.886 31.823 -0.770 0.000 0.985 236 V HN 0.509 nan 8.190 nan 0.000 0.436 237 V N 4.571 124.279 119.914 -0.343 0.000 2.334 237 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 237 V C -0.029 175.925 176.094 -0.232 0.000 1.016 237 V CA -0.422 61.720 62.300 -0.262 0.000 0.832 237 V CB 1.353 33.185 31.823 0.014 0.000 0.999 237 V HN 1.000 nan 8.190 nan 0.000 0.439 238 E N 4.260 124.235 120.200 -0.374 0.000 2.171 238 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 238 E C -1.816 174.571 176.600 -0.355 0.000 0.916 238 E CA -0.661 55.568 56.400 -0.284 0.000 0.774 238 E CB 1.485 30.991 29.700 -0.323 0.000 1.128 238 E HN 0.622 nan 8.360 nan 0.000 0.403 239 Y N 3.201 123.485 120.300 -0.027 0.000 2.334 239 Y HA 0.290 4.840 4.550 -0.001 0.000 0.336 239 Y C -0.044 175.870 175.900 0.024 0.000 0.960 239 Y CA -1.219 56.888 58.100 0.012 0.000 1.164 239 Y CB 1.235 39.735 38.460 0.066 0.000 1.155 239 Y HN 0.273 nan 8.280 nan 0.000 0.478 240 K N 4.298 124.771 120.400 0.122 0.000 2.412 240 K HA 0.255 4.575 4.320 -0.000 0.000 0.281 240 K C -0.354 176.302 176.600 0.095 0.000 1.027 240 K CA 0.114 56.462 56.287 0.101 0.000 0.989 240 K CB 0.559 33.087 32.500 0.047 0.000 0.935 240 K HN 0.693 nan 8.250 nan 0.000 0.475 241 I N 2.879 123.486 120.570 0.061 0.000 2.361 241 I HA 0.127 4.297 4.170 -0.000 0.000 0.282 241 I C 0.407 176.521 176.117 -0.006 0.000 1.075 241 I CA -0.819 60.493 61.300 0.019 0.000 1.205 241 I CB 0.902 38.895 38.000 -0.012 0.000 1.406 241 I HN 0.483 nan 8.210 nan 0.000 0.481 242 A N 5.502 128.321 122.820 -0.001 0.000 2.567 242 A HA 0.048 4.367 4.320 -0.000 0.000 0.240 242 A C 1.102 178.671 177.584 -0.024 0.000 1.053 242 A CA 0.512 52.545 52.037 -0.006 0.000 0.755 242 A CB -0.087 18.911 19.000 -0.003 0.000 0.978 242 A HN 1.029 nan 8.150 nan 0.000 0.507 243 D N 0.915 121.304 120.400 -0.019 0.000 2.772 243 D HA -0.285 4.355 4.640 -0.000 0.000 0.233 243 D C -0.055 176.217 176.300 -0.047 0.000 1.143 243 D CA 2.123 56.107 54.000 -0.026 0.000 0.700 243 D CB -1.819 38.966 40.800 -0.024 0.000 1.076 243 D HN 1.358 nan 8.370 nan 0.000 0.430 244 M N -4.063 115.505 119.600 -0.053 0.000 1.830 244 M HA 0.397 4.877 4.480 -0.000 0.000 0.399 244 M C 0.592 176.839 176.300 -0.089 0.000 0.822 244 M CA 0.487 55.738 55.300 -0.082 0.000 1.183 244 M CB 0.858 33.373 32.600 -0.142 0.000 2.400 244 M HN 0.535 nan 8.290 nan 0.000 0.857 245 G N 0.634 109.383 108.800 -0.085 0.000 2.512 245 G HA2 0.417 4.377 3.960 -0.000 0.000 0.181 245 G HA3 0.417 4.377 3.960 -0.000 0.000 0.181 245 G C -1.730 173.109 174.900 -0.101 0.000 1.173 245 G CA -0.118 44.875 45.100 -0.177 0.000 0.988 245 G HN 1.024 nan 8.290 nan 0.000 0.485 246 H N -1.952 117.103 119.070 -0.024 0.000 2.921 246 H HA 0.596 5.152 4.556 -0.000 0.000 0.287 246 H C -2.429 172.866 175.328 -0.054 0.000 1.434 246 H CA -0.831 55.202 56.048 -0.024 0.000 1.178 246 H CB 1.490 31.231 29.762 -0.036 0.000 1.836 246 H HN 1.071 nan 8.280 nan 0.000 0.495 247 L N 1.898 123.240 121.223 0.198 0.000 2.372 247 L HA 0.442 4.781 4.340 -0.000 0.000 0.273 247 L C -0.909 175.922 176.870 -0.065 0.000 0.989 247 L CA -0.279 54.567 54.840 0.009 0.000 0.841 247 L CB 1.397 43.411 42.059 -0.076 0.000 1.225 247 L HN 0.586 nan 8.230 nan 0.000 0.414 248 K N 4.647 124.942 120.400 -0.176 0.000 2.206 248 K HA 0.514 4.834 4.320 -0.000 0.000 0.264 248 K C -1.634 174.679 176.600 -0.478 0.000 0.967 248 K CA -0.509 55.590 56.287 -0.313 0.000 0.844 248 K CB 1.634 33.955 32.500 -0.297 0.000 1.099 248 K HN 0.395 nan 8.250 nan 0.000 0.441 249 Y N 1.811 121.861 120.300 -0.417 0.000 2.341 249 Y HA 0.293 4.843 4.550 -0.000 0.000 0.338 249 Y C -0.643 174.934 175.900 -0.539 0.000 0.965 249 Y CA -0.715 57.018 58.100 -0.611 0.000 1.108 249 Y CB 1.039 38.628 38.460 -1.451 0.000 1.180 249 Y HN 0.437 nan 8.280 nan 0.000 0.458 250 Y N 3.535 123.766 120.300 -0.116 0.000 2.360 250 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 250 Y C -0.685 175.290 175.900 0.124 0.000 1.039 250 Y CA -1.084 57.013 58.100 -0.004 0.000 1.109 250 Y CB 1.554 40.014 38.460 -0.001 0.000 1.201 250 Y HN 0.407 nan 8.280 nan 0.000 0.458 251 L N 3.289 124.683 121.223 0.284 0.000 2.372 251 L HA 0.733 5.073 4.340 -0.000 0.000 0.273 251 L C -0.319 176.699 176.870 0.246 0.000 0.989 251 L CA -0.878 54.120 54.840 0.263 0.000 0.841 251 L CB 0.859 43.066 42.059 0.247 0.000 1.225 251 L HN 0.724 nan 8.230 nan 0.000 0.414 252 A N 7.409 130.341 122.820 0.187 0.000 2.540 252 A HA 0.483 4.802 4.320 -0.000 0.000 0.239 252 A C -2.195 175.557 177.584 0.281 0.000 1.061 252 A CA -0.626 51.526 52.037 0.192 0.000 0.758 252 A CB -0.904 18.150 19.000 0.090 0.000 0.991 252 A HN 0.622 nan 8.150 nan 0.000 0.502 253 P HA 0.053 nan 4.420 nan 0.000 0.268 253 P C -0.424 176.869 177.300 -0.011 0.000 1.208 253 P CA -0.091 63.044 63.100 0.057 0.000 0.777 253 P CB 0.479 32.148 31.700 -0.050 0.000 0.875 254 K N 2.105 122.433 120.400 -0.119 0.000 2.249 254 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 254 K C 1.021 177.583 176.600 -0.062 0.000 1.033 254 K CA -0.407 55.849 56.287 -0.052 0.000 0.946 254 K CB 0.451 32.932 32.500 -0.032 0.000 1.005 254 K HN 0.355 nan 8.250 nan 0.000 0.469 255 I N 1.677 122.232 120.570 -0.025 0.000 2.731 255 I HA -0.065 4.105 4.170 -0.000 0.000 0.235 255 I C 0.322 176.428 176.117 -0.018 0.000 1.064 255 I CA 0.146 61.434 61.300 -0.021 0.000 1.439 255 I CB -0.101 37.895 38.000 -0.005 0.000 1.255 255 I HN 0.752 nan 8.210 nan 0.000 0.446 256 E N 0.000 120.197 120.200 -0.005 0.000 2.725 256 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 256 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 256 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440