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 1vyj_1_I 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 KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 F N 4.935 124.812 119.950 -0.122 0.000 2.427 2 F HA 0.723 5.250 4.527 0.000 0.000 0.348 2 F C -1.086 174.577 175.800 -0.229 0.000 1.125 2 F CA -0.498 57.381 58.000 -0.202 0.000 0.989 2 F CB 0.966 39.858 39.000 -0.180 0.000 1.165 2 F HN 0.669 nan 8.300 nan 0.000 0.442 3 E N 4.929 124.765 120.200 -0.608 0.000 2.265 3 E HA 0.688 5.038 4.350 0.000 0.000 0.262 3 E C -1.744 174.448 176.600 -0.680 0.000 0.889 3 E CA -0.796 55.143 56.400 -0.768 0.000 0.789 3 E CB 1.541 31.012 29.700 -0.381 0.000 1.221 3 E HN 0.834 nan 8.360 nan 0.000 0.414 4 A N 4.672 127.033 122.820 -0.765 0.000 2.342 4 A HA 0.671 4.991 4.320 0.000 0.000 0.323 4 A C -0.767 176.782 177.584 -0.058 0.000 1.125 4 A CA -0.722 51.080 52.037 -0.391 0.000 0.785 4 A CB 1.227 19.914 19.000 -0.522 0.000 1.221 4 A HN 0.640 nan 8.150 nan 0.000 0.463 5 R N 2.096 122.684 120.500 0.146 0.000 2.561 5 R HA 0.659 4.999 4.340 0.000 0.000 0.297 5 R C -2.266 174.227 176.300 0.322 0.000 0.969 5 R CA -0.632 55.575 56.100 0.179 0.000 0.879 5 R CB 1.336 31.692 30.300 0.094 0.000 1.178 5 R HN 0.657 nan 8.270 nan 0.000 0.445 6 L N 5.844 127.220 121.223 0.254 0.000 2.415 6 L HA 0.285 4.625 4.340 0.000 0.000 0.268 6 L C -0.196 176.721 176.870 0.078 0.000 0.984 6 L CA -0.329 54.614 54.840 0.173 0.000 0.853 6 L CB 2.041 44.190 42.059 0.150 0.000 1.215 6 L HN 0.602 nan 8.230 nan 0.000 0.419 7 V N 2.637 122.580 119.914 0.049 0.000 2.358 7 V HA -0.135 3.985 4.120 0.000 0.000 0.246 7 V C 1.460 177.557 176.094 0.005 0.000 1.047 7 V CA 1.566 63.885 62.300 0.032 0.000 1.035 7 V CB -0.475 31.364 31.823 0.026 0.000 0.658 7 V HN 0.884 nan 8.190 nan 0.000 0.452 8 Q N 0.529 120.317 119.800 -0.020 0.000 3.170 8 Q HA 0.195 4.535 4.340 0.000 0.000 0.346 8 Q C 1.583 177.555 176.000 -0.046 0.000 1.333 8 Q CA 0.165 55.947 55.803 -0.036 0.000 0.958 8 Q CB 0.110 28.819 28.738 -0.049 0.000 1.600 8 Q HN 0.578 nan 8.270 nan 0.000 0.482 9 G N 0.066 108.844 108.800 -0.037 0.000 2.501 9 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 9 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 9 G C 1.381 176.234 174.900 -0.078 0.000 1.114 9 G CA 0.844 45.913 45.100 -0.051 0.000 0.757 9 G HN 0.606 nan 8.290 nan 0.000 0.559 10 S N 0.638 116.295 115.700 -0.072 0.000 2.423 10 S HA -0.154 4.316 4.470 0.000 0.000 0.238 10 S C 2.129 176.702 174.600 -0.046 0.000 1.028 10 S CA 1.064 59.226 58.200 -0.064 0.000 1.000 10 S CB -0.273 62.897 63.200 -0.050 0.000 0.797 10 S HN 0.432 nan 8.310 nan 0.000 0.487 11 I N 0.354 120.899 120.570 -0.043 0.000 2.252 11 I HA -0.110 4.060 4.170 0.000 0.000 0.245 11 I C 2.367 178.482 176.117 -0.003 0.000 1.102 11 I CA 0.927 62.208 61.300 -0.032 0.000 1.385 11 I CB -0.216 37.748 38.000 -0.060 0.000 1.064 11 I HN 0.260 nan 8.210 nan 0.000 0.414 12 L N 0.783 122.008 121.223 0.003 0.000 2.109 12 L HA -0.139 4.201 4.340 0.000 0.000 0.207 12 L C 2.308 179.201 176.870 0.038 0.000 1.086 12 L CA 1.734 56.608 54.840 0.057 0.000 0.760 12 L CB -0.545 41.561 42.059 0.078 0.000 0.910 12 L HN 0.032 nan 8.230 nan 0.000 0.437 13 K N -0.392 119.993 120.400 -0.024 0.000 2.001 13 K HA -0.244 4.076 4.320 0.000 0.000 0.214 13 K C 2.086 178.687 176.600 0.001 0.000 1.050 13 K CA 2.121 58.387 56.287 -0.036 0.000 0.934 13 K CB -0.204 32.248 32.500 -0.080 0.000 0.718 13 K HN 0.246 nan 8.250 nan 0.000 0.443 14 K N 0.390 120.788 120.400 -0.003 0.000 2.147 14 K HA -0.098 4.222 4.320 0.000 0.000 0.205 14 K C 2.060 178.677 176.600 0.028 0.000 1.049 14 K CA 0.954 57.242 56.287 0.002 0.000 0.936 14 K CB -0.039 32.455 32.500 -0.011 0.000 0.722 14 K HN -0.028 nan 8.250 nan 0.000 0.446 15 V N 1.366 121.312 119.914 0.055 0.000 2.358 15 V HA -0.223 3.897 4.120 0.000 0.000 0.246 15 V C 2.117 178.285 176.094 0.122 0.000 1.047 15 V CA 1.476 63.828 62.300 0.087 0.000 1.035 15 V CB -0.223 31.677 31.823 0.128 0.000 0.658 15 V HN 0.210 nan 8.190 nan 0.000 0.452 16 L N -0.449 120.861 121.223 0.145 0.000 2.093 16 L HA -0.111 4.229 4.340 0.000 0.000 0.208 16 L C 2.570 179.509 176.870 0.116 0.000 1.085 16 L CA 1.516 56.453 54.840 0.163 0.000 0.755 16 L CB -0.616 41.536 42.059 0.156 0.000 0.904 16 L HN 0.269 nan 8.230 nan 0.000 0.435 17 E N -0.233 120.012 120.200 0.075 0.000 2.219 17 E HA -0.223 4.127 4.350 0.000 0.000 0.198 17 E C 2.052 178.698 176.600 0.077 0.000 0.998 17 E CA 1.288 57.723 56.400 0.058 0.000 0.818 17 E CB -0.214 29.500 29.700 0.024 0.000 0.741 17 E HN 0.518 nan 8.360 nan 0.000 0.477 18 A N -0.259 122.616 122.820 0.091 0.000 2.238 18 A HA 0.115 4.435 4.320 0.000 0.000 0.208 18 A C 1.989 179.705 177.584 0.221 0.000 1.177 18 A CA 0.285 52.402 52.037 0.133 0.000 0.804 18 A CB 0.064 19.135 19.000 0.118 0.000 0.823 18 A HN 0.143 nan 8.150 nan 0.000 0.482 19 L N -1.442 119.889 121.223 0.180 0.000 2.694 19 L HA 0.059 4.399 4.340 0.000 0.000 0.228 19 L C 2.338 179.316 176.870 0.180 0.000 1.048 19 L CA 0.853 55.803 54.840 0.183 0.000 0.887 19 L CB -0.050 42.085 42.059 0.126 0.000 1.265 19 L HN 0.454 nan 8.230 nan 0.000 0.492 20 K N -0.248 120.249 120.400 0.162 0.000 2.097 20 K HA -0.123 4.197 4.320 0.000 0.000 0.205 20 K C 1.088 177.779 176.600 0.152 0.000 1.050 20 K CA 1.624 57.998 56.287 0.145 0.000 0.938 20 K CB -0.206 32.367 32.500 0.122 0.000 0.718 20 K HN 0.052 nan 8.250 nan 0.000 0.442 21 D N 0.856 121.370 120.400 0.189 0.000 2.219 21 D HA -0.111 4.529 4.640 0.000 0.000 0.205 21 D C 1.778 178.256 176.300 0.296 0.000 0.970 21 D CA 0.755 54.914 54.000 0.265 0.000 0.851 21 D CB -0.005 40.974 40.800 0.298 0.000 0.943 21 D HN 0.179 nan 8.370 nan 0.000 0.488 22 L N 0.249 121.614 121.223 0.237 0.000 2.145 22 L HA 0.204 4.544 4.340 0.000 0.000 0.201 22 L C 0.594 177.472 176.870 0.012 0.000 1.075 22 L CA 0.917 55.772 54.840 0.025 0.000 0.773 22 L CB 0.070 42.242 42.059 0.190 0.000 0.936 22 L HN -0.025 nan 8.230 nan 0.000 0.451 23 I N -4.080 116.542 120.570 0.086 0.000 2.582 23 I HA 0.468 4.638 4.170 0.000 0.000 0.292 23 I C 0.153 176.323 176.117 0.089 0.000 1.066 23 I CA -0.550 60.795 61.300 0.074 0.000 1.053 23 I CB 1.818 39.862 38.000 0.073 0.000 1.241 23 I HN -0.160 nan 8.210 nan 0.000 0.421 24 N N 2.283 121.030 118.700 0.080 0.000 2.388 24 N HA 0.094 4.834 4.740 0.000 0.000 0.176 24 N C -0.741 174.828 175.510 0.098 0.000 1.062 24 N CA 0.208 53.310 53.050 0.086 0.000 0.895 24 N CB 0.535 39.064 38.487 0.070 0.000 1.018 24 N HN 0.839 nan 8.380 nan 0.000 0.456 25 E N -0.661 119.596 120.200 0.096 0.000 2.321 25 E HA 0.680 5.030 4.350 0.000 0.000 0.281 25 E C -1.642 175.018 176.600 0.101 0.000 0.910 25 E CA -1.179 55.287 56.400 0.110 0.000 0.770 25 E CB 2.023 31.778 29.700 0.090 0.000 1.225 25 E HN -0.004 nan 8.360 nan 0.000 0.417 26 A N 1.252 124.151 122.820 0.131 0.000 2.602 26 A HA 0.633 4.953 4.320 0.000 0.000 0.290 26 A C -1.410 176.252 177.584 0.130 0.000 1.114 26 A CA -0.792 51.288 52.037 0.073 0.000 0.683 26 A CB 1.857 20.846 19.000 -0.018 0.000 1.281 26 A HN 0.780 nan 8.150 nan 0.000 0.416 27 C N 0.862 120.195 119.300 0.055 0.000 2.285 27 C HA 0.725 5.185 4.460 0.000 0.000 0.335 27 C C -1.117 173.909 174.990 0.061 0.000 1.267 27 C CA -0.684 58.402 59.018 0.114 0.000 1.762 27 C CB -1.393 26.381 27.740 0.058 0.000 2.365 27 C HN 0.538 nan 8.230 nan 0.000 0.527 28 W N 5.175 126.479 121.300 0.006 0.000 2.387 28 W HA 0.327 4.987 4.660 0.000 0.000 0.310 28 W C 0.193 176.689 176.519 -0.038 0.000 1.181 28 W CA -0.266 57.076 57.345 -0.005 0.000 1.333 28 W CB 0.328 29.794 29.460 0.010 0.000 1.286 28 W HN 0.577 nan 8.180 nan 0.000 0.455 29 D N 3.931 124.389 120.400 0.096 0.000 2.339 29 D HA 0.227 4.867 4.640 0.000 0.000 0.241 29 D C -0.304 175.996 176.300 -0.000 0.000 1.183 29 D CA -0.139 53.879 54.000 0.029 0.000 0.859 29 D CB 1.121 41.917 40.800 -0.006 0.000 1.067 29 D HN 0.067 nan 8.370 nan 0.000 0.484 30 I N 1.770 122.296 120.570 -0.072 0.000 2.437 30 I HA 0.231 4.401 4.170 0.000 0.000 0.298 30 I C 0.826 176.877 176.117 -0.111 0.000 0.984 30 I CA -0.021 61.165 61.300 -0.189 0.000 1.214 30 I CB 1.545 39.203 38.000 -0.569 0.000 1.365 30 I HN 0.299 nan 8.210 nan 0.000 0.469 31 S N 2.093 117.769 115.700 -0.039 0.000 2.790 31 S HA 0.422 4.892 4.470 0.000 0.000 0.292 31 S C 0.522 175.197 174.600 0.126 0.000 1.197 31 S CA -0.424 57.787 58.200 0.019 0.000 0.851 31 S CB 1.011 64.215 63.200 0.005 0.000 1.217 31 S HN 0.331 nan 8.310 nan 0.000 0.526 32 S N 1.382 117.140 115.700 0.097 0.000 2.382 32 S HA -0.091 4.379 4.470 0.000 0.000 0.228 32 S C 2.022 176.627 174.600 0.009 0.000 1.027 32 S CA 1.819 60.092 58.200 0.121 0.000 0.991 32 S CB -0.727 62.510 63.200 0.063 0.000 0.823 32 S HN 0.918 nan 8.310 nan 0.000 0.469 33 S N 0.225 115.904 115.700 -0.034 0.000 2.461 33 S HA 0.434 4.905 4.470 0.000 0.000 0.228 33 S C 1.143 175.624 174.600 -0.197 0.000 1.005 33 S CA 0.524 58.667 58.200 -0.095 0.000 0.942 33 S CB -0.020 63.151 63.200 -0.047 0.000 0.776 33 S HN 0.738 nan 8.310 nan 0.000 0.514 34 G N 0.139 108.828 108.800 -0.184 0.000 2.240 34 G HA2 0.133 4.093 3.960 0.000 0.000 0.199 34 G HA3 0.133 4.093 3.960 0.000 0.000 0.199 34 G C -1.414 173.501 174.900 0.024 0.000 1.342 34 G CA -0.417 44.525 45.100 -0.263 0.000 1.145 34 G HN 0.598 nan 8.290 nan 0.000 0.477 35 V N 2.520 122.491 119.914 0.096 0.000 2.384 35 V HA 0.554 4.674 4.120 0.000 0.000 0.287 35 V C -0.165 175.973 176.094 0.073 0.000 1.020 35 V CA -0.705 61.682 62.300 0.145 0.000 0.850 35 V CB 1.093 33.116 31.823 0.332 0.000 0.987 35 V HN 0.593 nan 8.190 nan 0.000 0.436 36 N N 4.469 123.180 118.700 0.019 0.000 2.272 36 N HA 0.729 5.469 4.740 0.000 0.000 0.305 36 N C -1.432 173.999 175.510 -0.132 0.000 1.103 36 N CA -0.658 52.361 53.050 -0.051 0.000 0.791 36 N CB 3.199 41.661 38.487 -0.041 0.000 1.356 36 N HN 0.468 nan 8.380 nan 0.000 0.486 37 L N 1.679 122.772 121.223 -0.218 0.000 2.470 37 L HA 0.348 4.688 4.340 0.000 0.000 0.268 37 L C -1.444 175.291 176.870 -0.224 0.000 0.964 37 L CA -0.423 54.218 54.840 -0.332 0.000 0.839 37 L CB 1.994 43.656 42.059 -0.662 0.000 1.276 37 L HN 0.608 nan 8.230 nan 0.000 0.403 38 Q N 3.775 123.472 119.800 -0.171 0.000 2.323 38 Q HA 0.749 5.089 4.340 0.000 0.000 0.271 38 Q C -1.748 174.190 176.000 -0.104 0.000 1.048 38 Q CA -0.340 55.389 55.803 -0.123 0.000 0.792 38 Q CB 2.250 30.928 28.738 -0.099 0.000 1.280 38 Q HN 0.587 nan 8.270 nan 0.000 0.441 39 S N 3.722 119.373 115.700 -0.081 0.000 2.537 39 S HA 0.600 5.070 4.470 0.000 0.000 0.271 39 S C -1.068 173.521 174.600 -0.018 0.000 1.148 39 S CA -0.704 57.467 58.200 -0.049 0.000 0.868 39 S CB 1.128 64.307 63.200 -0.034 0.000 1.115 39 S HN 0.761 nan 8.310 nan 0.000 0.461 40 M N 3.015 122.607 119.600 -0.014 0.000 2.371 40 M HA 0.374 4.854 4.480 0.000 0.000 0.301 40 M C 0.110 176.472 176.300 0.102 0.000 1.173 40 M CA -0.750 54.568 55.300 0.031 0.000 1.020 40 M CB 0.532 33.097 32.600 -0.058 0.000 1.490 40 M HN 0.779 nan 8.290 nan 0.000 0.485 41 D N -0.257 120.238 120.400 0.159 0.000 2.388 41 D HA 0.115 4.755 4.640 0.000 0.000 0.254 41 D C 0.768 177.189 176.300 0.201 0.000 1.111 41 D CA -0.170 53.919 54.000 0.148 0.000 0.993 41 D CB 0.966 41.846 40.800 0.134 0.000 1.118 41 D HN 0.738 nan 8.370 nan 0.000 0.502 42 S N 0.307 116.079 115.700 0.121 0.000 2.407 42 S HA -0.277 4.193 4.470 0.000 0.000 0.235 42 S C 1.754 176.368 174.600 0.024 0.000 1.036 42 S CA 1.758 60.007 58.200 0.081 0.000 1.013 42 S CB -0.798 62.419 63.200 0.028 0.000 0.820 42 S HN 0.613 nan 8.310 nan 0.000 0.476 43 S N 0.067 115.822 115.700 0.092 0.000 2.575 43 S HA 0.153 4.623 4.470 0.000 0.000 0.215 43 S C 0.491 175.177 174.600 0.144 0.000 0.966 43 S CA 0.142 58.379 58.200 0.061 0.000 0.911 43 S CB -1.151 62.137 63.200 0.147 0.000 0.780 43 S HN 0.766 nan 8.310 nan 0.000 0.514 44 H N -1.024 118.087 119.070 0.068 0.000 2.884 44 H HA -0.127 4.429 4.556 0.000 0.000 0.289 44 H C 0.591 175.933 175.328 0.023 0.000 1.142 44 H CA 0.365 56.438 56.048 0.043 0.000 1.158 44 H CB -1.827 27.953 29.762 0.030 0.000 1.325 44 H HN 0.392 nan 8.280 nan 0.000 0.366 45 V N -0.236 119.750 119.914 0.119 0.000 2.825 45 V HA -0.025 4.095 4.120 0.000 0.000 0.246 45 V C 1.247 177.278 176.094 -0.103 0.000 1.068 45 V CA 1.434 63.690 62.300 -0.073 0.000 1.088 45 V CB 0.798 32.441 31.823 -0.300 0.000 0.733 45 V HN 0.512 nan 8.190 nan 0.000 0.468 46 S N -0.384 115.335 115.700 0.032 0.000 2.599 46 S HA 0.785 5.255 4.470 0.000 0.000 0.287 46 S C -1.182 173.539 174.600 0.202 0.000 1.105 46 S CA -0.610 57.707 58.200 0.195 0.000 0.899 46 S CB 2.660 66.124 63.200 0.441 0.000 1.100 46 S HN 0.181 nan 8.310 nan 0.000 0.482 47 L N 1.708 123.056 121.223 0.207 0.000 2.445 47 L HA 0.881 5.221 4.340 0.000 0.000 0.262 47 L C -1.572 175.372 176.870 0.123 0.000 0.974 47 L CA -0.800 54.119 54.840 0.132 0.000 0.822 47 L CB 2.013 44.113 42.059 0.068 0.000 1.339 47 L HN 0.774 nan 8.230 nan 0.000 0.409 48 V N 4.347 124.281 119.914 0.035 0.000 2.604 48 V HA 0.541 4.661 4.120 0.000 0.000 0.305 48 V C -1.168 174.857 176.094 -0.116 0.000 1.043 48 V CA -0.180 62.047 62.300 -0.122 0.000 0.888 48 V CB 1.841 33.570 31.823 -0.157 0.000 0.995 48 V HN 0.893 nan 8.190 nan 0.000 0.429 49 Q N 5.642 125.361 119.800 -0.134 0.000 2.310 49 Q HA 0.455 4.795 4.340 0.000 0.000 0.270 49 Q C -2.057 173.874 176.000 -0.114 0.000 1.025 49 Q CA -0.695 55.065 55.803 -0.072 0.000 0.772 49 Q CB 2.004 30.787 28.738 0.074 0.000 1.253 49 Q HN 0.806 nan 8.270 nan 0.000 0.450 50 L N 3.102 124.236 121.223 -0.148 0.000 2.325 50 L HA 0.701 5.042 4.340 0.000 0.000 0.278 50 L C -1.291 175.517 176.870 -0.103 0.000 1.023 50 L CA 0.260 55.014 54.840 -0.144 0.000 0.811 50 L CB 2.270 44.186 42.059 -0.238 0.000 1.249 50 L HN 0.561 nan 8.230 nan 0.000 0.431 51 T N 6.128 120.608 114.554 -0.123 0.000 2.928 51 T HA 0.609 4.960 4.350 0.000 0.000 0.296 51 T C -0.814 173.782 174.700 -0.174 0.000 1.000 51 T CA -0.279 61.713 62.100 -0.180 0.000 0.989 51 T CB 0.987 69.626 68.868 -0.381 0.000 1.005 51 T HN 0.521 nan 8.240 nan 0.000 0.442 52 L N 3.359 124.557 121.223 -0.043 0.000 2.404 52 L HA 0.530 4.870 4.340 0.000 0.000 0.272 52 L C 0.236 177.161 176.870 0.091 0.000 0.980 52 L CA -0.918 53.953 54.840 0.051 0.000 0.836 52 L CB 1.850 44.051 42.059 0.237 0.000 1.238 52 L HN 0.373 nan 8.230 nan 0.000 0.408 53 R N 0.709 121.221 120.500 0.020 0.000 2.490 53 R HA 0.190 4.531 4.340 0.000 0.000 0.278 53 R C 1.107 177.427 176.300 0.033 0.000 1.069 53 R CA -0.107 55.982 56.100 -0.019 0.000 1.080 53 R CB 1.279 31.553 30.300 -0.043 0.000 1.030 53 R HN 0.736 nan 8.270 nan 0.000 0.491 54 S N 1.366 116.929 115.700 -0.228 0.000 2.428 54 S HA -0.120 4.350 4.470 0.000 0.000 0.230 54 S C 1.182 175.781 174.600 -0.002 0.000 1.014 54 S CA 0.740 58.682 58.200 -0.430 0.000 0.957 54 S CB -0.090 62.522 63.200 -0.981 0.000 0.784 54 S HN 0.588 nan 8.310 nan 0.000 0.499 55 E N 2.004 122.201 120.200 -0.005 0.000 2.160 55 E HA -0.018 4.332 4.350 0.000 0.000 0.195 55 E C 1.965 178.612 176.600 0.077 0.000 0.991 55 E CA 1.115 57.538 56.400 0.038 0.000 0.810 55 E CB -0.715 28.991 29.700 0.010 0.000 0.742 55 E HN 0.680 nan 8.360 nan 0.000 0.466 56 G N -0.621 108.228 108.800 0.082 0.000 2.985 56 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 56 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 56 G C -0.222 174.649 174.900 -0.048 0.000 1.165 56 G CA -0.306 44.794 45.100 -0.000 0.000 0.776 56 G HN -0.001 nan 8.290 nan 0.000 0.541 57 F N -0.075 119.909 119.950 0.056 0.000 2.399 57 F HA 0.347 4.874 4.527 0.000 0.000 0.334 57 F C 1.204 177.062 175.800 0.097 0.000 1.097 57 F CA -1.507 56.561 58.000 0.112 0.000 1.076 57 F CB 1.477 40.616 39.000 0.232 0.000 1.162 57 F HN -0.063 nan 8.300 nan 0.000 0.495 58 D N 0.566 121.124 120.400 0.263 0.000 2.133 58 D HA -0.156 4.485 4.640 0.000 0.000 0.192 58 D C 0.161 176.571 176.300 0.184 0.000 1.001 58 D CA 1.656 55.759 54.000 0.172 0.000 0.844 58 D CB 0.210 41.090 40.800 0.132 0.000 0.944 58 D HN 0.477 nan 8.370 nan 0.000 0.447 59 T N -1.413 113.281 114.554 0.234 0.000 2.933 59 T HA 0.426 4.776 4.350 0.000 0.000 0.305 59 T C -1.607 173.219 174.700 0.211 0.000 1.092 59 T CA -0.549 61.654 62.100 0.171 0.000 1.008 59 T CB 1.849 70.770 68.868 0.089 0.000 1.102 59 T HN 0.039 nan 8.240 nan 0.000 0.469 60 Y N 2.079 122.385 120.300 0.010 0.000 2.348 60 Y HA 0.587 5.138 4.550 0.000 0.000 0.321 60 Y C -0.910 174.985 175.900 -0.007 0.000 1.163 60 Y CA -0.841 57.229 58.100 -0.051 0.000 1.070 60 Y CB 1.229 39.636 38.460 -0.089 0.000 1.250 60 Y HN 0.645 nan 8.280 nan 0.000 0.425 61 R N 5.204 125.588 120.500 -0.193 0.000 2.532 61 R HA 0.784 5.125 4.340 0.000 0.000 0.297 61 R C -2.184 174.059 176.300 -0.096 0.000 0.984 61 R CA -0.440 55.629 56.100 -0.053 0.000 0.884 61 R CB 1.550 31.813 30.300 -0.061 0.000 1.182 61 R HN 0.733 nan 8.270 nan 0.000 0.442 62 C N 5.239 124.562 119.300 0.038 0.000 2.679 62 C HA 0.411 4.871 4.460 0.000 0.000 0.354 62 C C -0.034 174.990 174.990 0.058 0.000 1.067 62 C CA -0.603 58.450 59.018 0.057 0.000 1.317 62 C CB 0.940 28.718 27.740 0.064 0.000 1.843 62 C HN 1.002 nan 8.230 nan 0.000 0.459 63 D N 2.089 122.513 120.400 0.040 0.000 2.249 63 D HA 0.115 4.755 4.640 0.000 0.000 0.205 63 D C 0.729 177.043 176.300 0.024 0.000 0.962 63 D CA 0.949 54.967 54.000 0.029 0.000 0.860 63 D CB 0.299 41.111 40.800 0.020 0.000 0.955 63 D HN 0.561 nan 8.370 nan 0.000 0.505 64 R N 0.696 121.210 120.500 0.022 0.000 2.522 64 R HA 0.242 4.582 4.340 0.000 0.000 0.283 64 R C -0.837 175.465 176.300 0.004 0.000 1.074 64 R CA -0.515 55.593 56.100 0.014 0.000 0.925 64 R CB 1.790 32.097 30.300 0.012 0.000 1.205 64 R HN 0.013 nan 8.270 nan 0.000 0.436 65 N N 1.936 120.635 118.700 -0.001 0.000 2.292 65 N HA -0.025 4.715 4.740 0.000 0.000 0.242 65 N C -0.704 174.795 175.510 -0.019 0.000 1.243 65 N CA 0.300 53.340 53.050 -0.016 0.000 0.851 65 N CB 0.430 38.912 38.487 -0.009 0.000 1.093 65 N HN 0.100 nan 8.380 nan 0.000 0.450 66 L N 1.003 122.202 121.223 -0.041 0.000 2.354 66 L HA 0.651 4.991 4.340 0.000 0.000 0.264 66 L C -0.534 176.329 176.870 -0.012 0.000 1.008 66 L CA -0.617 54.208 54.840 -0.025 0.000 0.819 66 L CB 1.924 43.956 42.059 -0.044 0.000 1.339 66 L HN 0.567 nan 8.230 nan 0.000 0.420 67 A N 3.260 126.088 122.820 0.013 0.000 2.311 67 A HA 0.819 5.139 4.320 0.000 0.000 0.306 67 A C -0.823 176.797 177.584 0.059 0.000 1.189 67 A CA -0.415 51.644 52.037 0.036 0.000 0.791 67 A CB 0.654 19.671 19.000 0.029 0.000 1.172 67 A HN 0.642 nan 8.150 nan 0.000 0.481 68 M N 2.890 122.551 119.600 0.102 0.000 2.101 68 M HA 0.354 4.835 4.480 0.000 0.000 0.340 68 M C 0.639 177.033 176.300 0.157 0.000 1.057 68 M CA -0.326 55.040 55.300 0.109 0.000 0.984 68 M CB 1.808 34.464 32.600 0.092 0.000 1.560 68 M HN 0.808 nan 8.290 nan 0.000 0.435 69 G N 2.896 111.763 108.800 0.112 0.000 2.360 69 G HA2 0.433 4.393 3.960 0.000 0.000 0.279 69 G HA3 0.433 4.393 3.960 0.000 0.000 0.279 69 G C -0.623 174.351 174.900 0.124 0.000 1.189 69 G CA -0.235 44.938 45.100 0.122 0.000 0.941 69 G HN 0.543 nan 8.290 nan 0.000 0.445 70 V N 4.705 124.730 119.914 0.185 0.000 2.409 70 V HA 0.167 4.287 4.120 0.000 0.000 0.290 70 V C 0.036 176.231 176.094 0.168 0.000 1.017 70 V CA -1.383 61.014 62.300 0.163 0.000 0.841 70 V CB 1.448 33.398 31.823 0.211 0.000 1.003 70 V HN 0.815 nan 8.190 nan 0.000 0.426 71 N N 5.035 123.800 118.700 0.108 0.000 2.427 71 N HA 0.109 4.850 4.740 0.000 0.000 0.269 71 N C 0.940 176.521 175.510 0.118 0.000 1.235 71 N CA 0.140 53.251 53.050 0.102 0.000 0.934 71 N CB 1.077 39.607 38.487 0.071 0.000 1.121 71 N HN 0.683 nan 8.380 nan 0.000 0.480 72 L N 2.654 123.967 121.223 0.151 0.000 2.291 72 L HA -0.105 4.236 4.340 0.000 0.000 0.214 72 L C 1.960 178.906 176.870 0.127 0.000 1.120 72 L CA 0.798 55.747 54.840 0.182 0.000 0.799 72 L CB -0.386 41.796 42.059 0.204 0.000 0.925 72 L HN 0.500 nan 8.230 nan 0.000 0.446 73 T N -0.825 113.788 114.554 0.098 0.000 2.777 73 T HA -0.139 4.211 4.350 0.000 0.000 0.266 73 T C 2.189 176.922 174.700 0.056 0.000 1.040 73 T CA 1.606 63.750 62.100 0.074 0.000 1.141 73 T CB -0.010 68.896 68.868 0.064 0.000 0.868 73 T HN 0.248 nan 8.240 nan 0.000 0.444 74 S N 1.012 116.744 115.700 0.053 0.000 2.370 74 S HA -0.048 4.422 4.470 0.000 0.000 0.226 74 S C 2.017 176.629 174.600 0.020 0.000 1.033 74 S CA 1.238 59.459 58.200 0.035 0.000 1.011 74 S CB -0.311 62.910 63.200 0.036 0.000 0.852 74 S HN 0.454 nan 8.310 nan 0.000 0.457 75 M N 0.562 120.180 119.600 0.030 0.000 2.236 75 M HA -0.013 4.467 4.480 0.000 0.000 0.266 75 M C 2.234 178.544 176.300 0.017 0.000 1.070 75 M CA 1.031 56.334 55.300 0.006 0.000 1.137 75 M CB -0.267 32.329 32.600 -0.006 0.000 1.378 75 M HN 0.275 nan 8.290 nan 0.000 0.426 76 S N 0.754 116.482 115.700 0.046 0.000 2.380 76 S HA -0.227 4.243 4.470 0.000 0.000 0.229 76 S C 1.858 176.458 174.600 0.002 0.000 1.043 76 S CA 1.814 60.035 58.200 0.036 0.000 1.038 76 S CB -0.198 63.035 63.200 0.054 0.000 0.872 76 S HN 0.528 nan 8.310 nan 0.000 0.456 77 K N 0.122 120.520 120.400 -0.004 0.000 2.062 77 K HA 0.101 4.421 4.320 0.000 0.000 0.205 77 K C 2.113 178.675 176.600 -0.063 0.000 1.051 77 K CA 1.313 57.590 56.287 -0.016 0.000 0.941 77 K CB -0.266 32.233 32.500 -0.001 0.000 0.719 77 K HN 0.423 nan 8.250 nan 0.000 0.440 78 I N 1.290 121.800 120.570 -0.099 0.000 2.226 78 I HA -0.271 3.899 4.170 0.000 0.000 0.245 78 I C 2.091 178.148 176.117 -0.100 0.000 1.100 78 I CA 0.831 61.990 61.300 -0.236 0.000 1.374 78 I CB -0.208 37.662 38.000 -0.216 0.000 1.057 78 I HN 0.168 nan 8.210 nan 0.000 0.413 79 L N 0.823 122.024 121.223 -0.036 0.000 2.275 79 L HA -0.144 4.196 4.340 0.000 0.000 0.215 79 L C 2.177 178.953 176.870 -0.157 0.000 1.119 79 L CA 1.694 56.485 54.840 -0.081 0.000 0.790 79 L CB -0.897 41.133 42.059 -0.048 0.000 0.919 79 L HN 0.260 nan 8.230 nan 0.000 0.443 80 K N -1.780 118.565 120.400 -0.091 0.000 2.418 80 K HA -0.024 4.297 4.320 0.000 0.000 0.195 80 K C 1.834 178.395 176.600 -0.064 0.000 1.035 80 K CA 0.322 56.564 56.287 -0.075 0.000 1.003 80 K CB 0.106 32.584 32.500 -0.036 0.000 0.793 80 K HN 0.314 nan 8.250 nan 0.000 0.494 81 C N 1.042 120.312 119.300 -0.050 0.000 2.576 81 C HA 0.253 4.713 4.460 0.000 0.000 0.267 81 C C 1.173 176.221 174.990 0.097 0.000 1.364 81 C CA -0.774 58.280 59.018 0.060 0.000 1.723 81 C CB -1.201 26.595 27.740 0.093 0.000 1.778 81 C HN 0.316 nan 8.230 nan 0.000 0.572 82 A N 0.587 123.245 122.820 -0.270 0.000 2.295 82 A HA 0.665 4.985 4.320 0.000 0.000 0.318 82 A C 0.517 177.943 177.584 -0.264 0.000 1.134 82 A CA 0.190 51.897 52.037 -0.551 0.000 0.827 82 A CB 0.236 18.296 19.000 -1.566 0.000 1.136 82 A HN 0.434 nan 8.150 nan 0.000 0.493 83 G N -0.414 108.289 108.800 -0.162 0.000 2.522 83 G HA2 0.383 4.343 3.960 0.000 0.000 0.304 83 G HA3 0.383 4.343 3.960 0.000 0.000 0.304 83 G C 0.169 175.007 174.900 -0.103 0.000 1.210 83 G CA -0.539 44.511 45.100 -0.084 0.000 0.960 83 G HN 0.646 nan 8.290 nan 0.000 0.497 84 N N -0.621 118.040 118.700 -0.066 0.000 2.398 84 N HA 0.002 4.742 4.740 0.000 0.000 0.188 84 N C 0.674 176.154 175.510 -0.049 0.000 1.122 84 N CA 0.488 53.500 53.050 -0.064 0.000 0.866 84 N CB 0.835 39.295 38.487 -0.044 0.000 0.970 84 N HN 0.592 nan 8.380 nan 0.000 0.462 85 E N -0.150 120.027 120.200 -0.039 0.000 2.660 85 E HA 0.143 4.493 4.350 0.000 0.000 0.216 85 E C -0.859 175.730 176.600 -0.017 0.000 0.986 85 E CA -0.288 56.098 56.400 -0.023 0.000 1.037 85 E CB 0.544 30.238 29.700 -0.011 0.000 1.041 85 E HN 0.063 nan 8.360 nan 0.000 0.480 86 D N 0.574 120.952 120.400 -0.036 0.000 2.345 86 D HA 0.156 4.796 4.640 0.000 0.000 0.247 86 D C -0.184 176.118 176.300 0.004 0.000 1.108 86 D CA -0.191 53.802 54.000 -0.011 0.000 0.894 86 D CB 0.878 41.648 40.800 -0.049 0.000 1.203 86 D HN 0.002 nan 8.370 nan 0.000 0.430 87 I N 2.754 123.354 120.570 0.050 0.000 2.396 87 I HA 0.134 4.304 4.170 0.000 0.000 0.289 87 I C 0.217 176.411 176.117 0.127 0.000 1.056 87 I CA 0.003 61.344 61.300 0.069 0.000 1.365 87 I CB 0.478 38.518 38.000 0.066 0.000 1.407 87 I HN 0.111 nan 8.210 nan 0.000 0.509 88 I N 6.249 126.897 120.570 0.130 0.000 2.328 88 I HA 0.245 4.415 4.170 0.000 0.000 0.287 88 I C -0.288 175.941 176.117 0.186 0.000 1.012 88 I CA -0.345 61.085 61.300 0.218 0.000 1.195 88 I CB 1.022 39.111 38.000 0.148 0.000 1.350 88 I HN 0.488 nan 8.210 nan 0.000 0.464 89 T N 7.412 122.059 114.554 0.155 0.000 2.744 89 T HA 0.499 4.849 4.350 0.000 0.000 0.291 89 T C 0.057 174.756 174.700 -0.002 0.000 0.957 89 T CA -0.450 61.682 62.100 0.053 0.000 1.002 89 T CB 0.959 69.824 68.868 -0.005 0.000 0.919 89 T HN 0.289 nan 8.240 nan 0.000 0.468 90 L N 3.961 125.141 121.223 -0.072 0.000 2.276 90 L HA 0.603 4.943 4.340 0.000 0.000 0.286 90 L C 0.575 177.152 176.870 -0.489 0.000 1.061 90 L CA -0.541 54.181 54.840 -0.197 0.000 0.807 90 L CB 0.731 42.733 42.059 -0.095 0.000 1.177 90 L HN 0.423 nan 8.230 nan 0.000 0.429 91 R N 2.894 123.169 120.500 -0.374 0.000 2.621 91 R HA 0.856 5.196 4.340 0.000 0.000 0.284 91 R C -1.654 174.497 176.300 -0.250 0.000 0.998 91 R CA -0.410 55.427 56.100 -0.438 0.000 0.895 91 R CB 2.096 32.228 30.300 -0.281 0.000 1.195 91 R HN 0.751 nan 8.270 nan 0.000 0.450 92 A N 3.046 125.751 122.820 -0.190 0.000 2.515 92 A HA 0.591 4.912 4.320 0.000 0.000 0.296 92 A C -1.157 176.436 177.584 0.015 0.000 1.094 92 A CA -0.829 51.210 52.037 0.003 0.000 0.718 92 A CB 1.793 20.897 19.000 0.173 0.000 1.307 92 A HN 0.684 nan 8.150 nan 0.000 0.408 93 E N -0.004 120.205 120.200 0.015 0.000 2.302 93 E HA 0.245 4.595 4.350 0.000 0.000 0.255 93 E C -0.218 176.398 176.600 0.028 0.000 1.099 93 E CA -0.347 56.059 56.400 0.009 0.000 0.929 93 E CB 0.787 30.483 29.700 -0.005 0.000 1.203 93 E HN 0.661 nan 8.360 nan 0.000 0.459 94 D N -0.020 120.391 120.400 0.018 0.000 2.144 94 D HA -0.116 4.524 4.640 0.000 0.000 0.199 94 D C -0.160 176.152 176.300 0.019 0.000 0.984 94 D CA 1.041 55.053 54.000 0.020 0.000 0.834 94 D CB -0.046 40.761 40.800 0.012 0.000 0.955 94 D HN 0.293 nan 8.370 nan 0.000 0.465 95 N N 0.791 119.499 118.700 0.015 0.000 2.521 95 N HA 0.386 5.126 4.740 0.000 0.000 0.236 95 N C -0.838 174.682 175.510 0.018 0.000 1.067 95 N CA -0.468 52.591 53.050 0.014 0.000 0.939 95 N CB 1.288 39.780 38.487 0.009 0.000 1.201 95 N HN 0.016 nan 8.380 nan 0.000 0.511 96 A N 1.941 124.775 122.820 0.024 0.000 2.522 96 A HA -0.129 4.191 4.320 0.000 0.000 0.285 96 A C 0.529 178.126 177.584 0.020 0.000 1.222 96 A CA 0.369 52.423 52.037 0.027 0.000 0.931 96 A CB -0.153 18.866 19.000 0.032 0.000 1.003 96 A HN 0.667 nan 8.150 nan 0.000 0.560 97 D N -0.054 120.355 120.400 0.015 0.000 2.422 97 D HA 0.116 4.757 4.640 0.000 0.000 0.218 97 D C 0.575 176.881 176.300 0.010 0.000 1.047 97 D CA 1.730 55.737 54.000 0.012 0.000 0.885 97 D CB 0.754 41.559 40.800 0.007 0.000 1.035 97 D HN 0.667 nan 8.370 nan 0.000 0.502 98 T N -0.291 114.267 114.554 0.006 0.000 3.225 98 T HA 0.445 4.795 4.350 0.000 0.000 0.356 98 T C -2.153 172.543 174.700 -0.007 0.000 1.460 98 T CA -0.867 61.232 62.100 -0.002 0.000 1.126 98 T CB 1.003 69.868 68.868 -0.006 0.000 1.321 98 T HN -0.055 nan 8.240 nan 0.000 0.478 99 L N 4.475 125.688 121.223 -0.016 0.000 2.362 99 L HA 0.983 5.324 4.340 0.000 0.000 0.275 99 L C -0.023 176.820 176.870 -0.046 0.000 0.998 99 L CA -0.331 54.494 54.840 -0.025 0.000 0.820 99 L CB 1.470 43.513 42.059 -0.028 0.000 1.270 99 L HN 1.007 nan 8.230 nan 0.000 0.415 100 A N 4.961 127.741 122.820 -0.068 0.000 2.322 100 A HA 0.760 5.080 4.320 0.000 0.000 0.269 100 A C -0.912 176.616 177.584 -0.094 0.000 1.094 100 A CA -0.306 51.680 52.037 -0.085 0.000 0.807 100 A CB 0.443 19.381 19.000 -0.104 0.000 1.047 100 A HN 0.748 nan 8.150 nan 0.000 0.487 101 L N 1.555 122.711 121.223 -0.111 0.000 2.528 101 L HA 0.388 4.728 4.340 0.000 0.000 0.267 101 L C -1.046 175.632 176.870 -0.320 0.000 0.961 101 L CA -0.143 54.617 54.840 -0.134 0.000 0.866 101 L CB 2.235 44.224 42.059 -0.118 0.000 1.248 101 L HN 0.408 nan 8.230 nan 0.000 0.404 102 V N 3.535 123.339 119.914 -0.184 0.000 2.357 102 V HA 0.466 4.586 4.120 0.000 0.000 0.284 102 V C -0.687 175.479 176.094 0.120 0.000 1.018 102 V CA -0.432 61.771 62.300 -0.161 0.000 0.841 102 V CB 1.208 32.993 31.823 -0.064 0.000 0.991 102 V HN 0.332 nan 8.190 nan 0.000 0.437 103 F N 2.575 122.578 119.950 0.087 0.000 2.361 103 F HA 0.480 5.007 4.527 0.000 0.000 0.364 103 F C 0.740 176.567 175.800 0.046 0.000 1.120 103 F CA -1.582 56.460 58.000 0.070 0.000 1.102 103 F CB 0.750 39.811 39.000 0.102 0.000 1.183 103 F HN 0.491 nan 8.300 nan 0.000 0.476 104 E N 2.406 122.736 120.200 0.217 0.000 2.042 104 E HA 0.519 4.869 4.350 0.000 0.000 0.260 104 E C -0.008 176.648 176.600 0.093 0.000 0.975 104 E CA -0.593 55.878 56.400 0.119 0.000 0.799 104 E CB 0.937 30.685 29.700 0.080 0.000 1.131 104 E HN 0.731 nan 8.360 nan 0.000 0.423 105 A N 4.964 127.838 122.820 0.090 0.000 2.615 105 A HA -0.026 4.294 4.320 0.000 0.000 0.230 105 A C -1.464 176.145 177.584 0.041 0.000 1.062 105 A CA -0.807 51.265 52.037 0.059 0.000 0.758 105 A CB -0.187 18.845 19.000 0.053 0.000 0.995 105 A HN 0.411 nan 8.150 nan 0.000 0.511 106 P HA -0.170 nan 4.420 nan 0.000 0.215 106 P C 1.003 178.316 177.300 0.021 0.000 0.941 106 P CA 1.293 64.406 63.100 0.022 0.000 0.989 106 P CB 0.048 31.757 31.700 0.015 0.000 0.613 107 N N -1.139 117.571 118.700 0.017 0.000 2.272 107 N HA -0.050 4.690 4.740 0.000 0.000 0.195 107 N C 0.394 175.914 175.510 0.016 0.000 1.048 107 N CA 0.355 53.414 53.050 0.015 0.000 0.912 107 N CB -0.957 37.536 38.487 0.011 0.000 1.096 107 N HN 0.225 nan 8.380 nan 0.000 0.471 108 Q N 2.557 122.366 119.800 0.014 0.000 3.128 108 Q HA -0.151 4.189 4.340 0.000 0.000 0.332 108 Q C -0.864 175.146 176.000 0.018 0.000 1.236 108 Q CA 0.497 56.309 55.803 0.015 0.000 1.163 108 Q CB -1.018 27.729 28.738 0.015 0.000 1.132 108 Q HN 0.068 nan 8.270 nan 0.000 0.454 109 E N 2.531 122.741 120.200 0.015 0.000 2.966 109 E HA -0.116 4.234 4.350 0.000 0.000 0.254 109 E C -0.055 176.557 176.600 0.019 0.000 0.923 109 E CA 0.945 57.355 56.400 0.016 0.000 0.960 109 E CB 0.090 29.796 29.700 0.009 0.000 0.901 109 E HN 0.662 nan 8.360 nan 0.000 0.525 110 K N 1.751 122.169 120.400 0.029 0.000 3.333 110 K HA 0.170 4.490 4.320 0.000 0.000 0.173 110 K C -1.621 175.010 176.600 0.051 0.000 1.138 110 K CA -0.289 56.020 56.287 0.037 0.000 0.771 110 K CB 0.020 32.548 32.500 0.047 0.000 0.982 110 K HN 0.160 nan 8.250 nan 0.000 0.572 111 V N 1.527 121.457 119.914 0.027 0.000 2.521 111 V HA 0.242 4.362 4.120 0.000 0.000 0.286 111 V C 0.134 176.223 176.094 -0.009 0.000 1.034 111 V CA -0.283 62.029 62.300 0.020 0.000 1.045 111 V CB 1.212 33.029 31.823 -0.010 0.000 0.974 111 V HN 0.554 nan 8.190 nan 0.000 0.480 112 S N 3.690 119.400 115.700 0.016 0.000 2.498 112 S HA 0.303 4.773 4.470 0.000 0.000 0.324 112 S C -0.369 174.069 174.600 -0.270 0.000 1.071 112 S CA -0.581 57.567 58.200 -0.086 0.000 1.113 112 S CB 0.441 63.754 63.200 0.188 0.000 0.976 112 S HN 0.782 nan 8.310 nan 0.000 0.462 113 D N 2.848 123.022 120.400 -0.375 0.000 2.373 113 D HA 0.276 4.916 4.640 0.000 0.000 0.227 113 D C -1.017 174.985 176.300 -0.497 0.000 1.091 113 D CA -0.004 53.787 54.000 -0.349 0.000 0.840 113 D CB 0.772 41.434 40.800 -0.231 0.000 1.060 113 D HN 0.420 nan 8.370 nan 0.000 0.502 114 Y N 0.989 121.093 120.300 -0.327 0.000 2.487 114 Y HA 0.303 4.853 4.550 0.000 0.000 0.337 114 Y C 0.416 176.208 175.900 -0.179 0.000 1.076 114 Y CA -0.834 57.117 58.100 -0.248 0.000 1.115 114 Y CB 1.951 40.218 38.460 -0.322 0.000 1.235 114 Y HN 0.260 nan 8.280 nan 0.000 0.468 115 E N 3.339 123.577 120.200 0.063 0.000 2.281 115 E HA 0.394 4.744 4.350 0.000 0.000 0.266 115 E C -1.655 174.961 176.600 0.026 0.000 0.893 115 E CA -0.726 55.680 56.400 0.010 0.000 0.798 115 E CB 1.231 30.918 29.700 -0.023 0.000 1.245 115 E HN 0.686 nan 8.360 nan 0.000 0.410 116 M N 4.144 123.748 119.600 0.008 0.000 2.364 116 M HA 0.472 4.952 4.480 0.000 0.000 0.334 116 M C -1.172 175.130 176.300 0.003 0.000 1.107 116 M CA -0.601 54.704 55.300 0.008 0.000 0.988 116 M CB 1.197 33.791 32.600 -0.009 0.000 1.673 116 M HN 0.303 nan 8.290 nan 0.000 0.441 117 K N 4.370 124.777 120.400 0.011 0.000 2.350 117 K HA 0.346 4.667 4.320 0.000 0.000 0.279 117 K C -0.905 175.705 176.600 0.016 0.000 1.027 117 K CA -0.150 56.145 56.287 0.013 0.000 0.969 117 K CB 0.559 33.069 32.500 0.017 0.000 0.954 117 K HN 0.659 nan 8.250 nan 0.000 0.474 118 L N 3.709 124.942 121.223 0.017 0.000 2.439 118 L HA 0.461 4.802 4.340 0.000 0.000 0.259 118 L C 0.425 177.315 176.870 0.034 0.000 1.129 118 L CA -0.619 54.237 54.840 0.028 0.000 0.803 118 L CB 0.679 42.755 42.059 0.029 0.000 1.161 118 L HN 0.659 nan 8.230 nan 0.000 0.462 119 M N -1.408 118.219 119.600 0.045 0.000 2.788 119 M HA 0.597 5.077 4.480 0.000 0.000 0.291 119 M C -1.568 174.759 176.300 0.046 0.000 1.213 119 M CA -0.871 54.455 55.300 0.043 0.000 0.768 119 M CB 1.983 34.611 32.600 0.048 0.000 1.766 119 M HN 0.186 nan 8.290 nan 0.000 0.460 120 D N 2.121 122.546 120.400 0.041 0.000 2.471 120 D HA 0.641 5.281 4.640 0.000 0.000 0.245 120 D C -1.623 174.701 176.300 0.040 0.000 1.116 120 D CA -0.124 53.898 54.000 0.038 0.000 0.853 120 D CB 1.668 42.486 40.800 0.030 0.000 1.123 120 D HN 0.552 nan 8.370 nan 0.000 0.540 121 L N 1.392 122.642 121.223 0.045 0.000 2.370 121 L HA 0.568 4.908 4.340 0.000 0.000 0.266 121 L C -0.240 176.651 176.870 0.034 0.000 1.002 121 L CA -1.107 53.758 54.840 0.042 0.000 0.818 121 L CB 1.727 43.816 42.059 0.049 0.000 1.325 121 L HN 0.051 nan 8.230 nan 0.000 0.418 122 D N 1.231 121.648 120.400 0.029 0.000 2.185 122 D HA 0.620 5.260 4.640 0.000 0.000 0.247 122 D C -0.675 175.637 176.300 0.019 0.000 1.027 122 D CA -0.654 53.359 54.000 0.022 0.000 0.861 122 D CB 2.290 43.100 40.800 0.018 0.000 1.202 122 D HN 0.502 nan 8.370 nan 0.000 0.453 123 V N -1.466 118.454 119.914 0.010 0.000 2.697 123 V HA 0.396 4.516 4.120 0.000 0.000 0.300 123 V C -0.464 175.621 176.094 -0.015 0.000 1.115 123 V CA -1.131 61.168 62.300 -0.001 0.000 0.912 123 V CB 1.249 33.071 31.823 -0.003 0.000 1.024 123 V HN 0.528 nan 8.190 nan 0.000 0.431 124 E N 2.665 122.851 120.200 -0.024 0.000 2.299 124 E HA 0.239 4.589 4.350 0.000 0.000 0.272 124 E C -0.309 176.261 176.600 -0.049 0.000 1.043 124 E CA -0.388 55.992 56.400 -0.033 0.000 0.895 124 E CB 0.978 30.657 29.700 -0.035 0.000 1.011 124 E HN 0.734 nan 8.360 nan 0.000 0.432 125 Q N 2.810 122.582 119.800 -0.046 0.000 2.283 125 Q HA -0.001 4.339 4.340 0.000 0.000 0.301 125 Q C -0.766 175.192 176.000 -0.070 0.000 1.063 125 Q CA 0.473 56.240 55.803 -0.059 0.000 0.952 125 Q CB 0.432 29.140 28.738 -0.049 0.000 1.166 125 Q HN 0.453 nan 8.270 nan 0.000 0.381 126 L N 2.247 123.415 121.223 -0.092 0.000 2.360 126 L HA 0.521 4.861 4.340 0.000 0.000 0.271 126 L C 0.696 177.501 176.870 -0.108 0.000 1.057 126 L CA -0.747 54.030 54.840 -0.104 0.000 0.803 126 L CB 1.314 43.293 42.059 -0.133 0.000 1.207 126 L HN 0.768 nan 8.230 nan 0.000 0.445 127 G N 3.109 111.850 108.800 -0.099 0.000 2.571 127 G HA2 0.457 4.417 3.960 0.000 0.000 0.327 127 G HA3 0.457 4.417 3.960 0.000 0.000 0.327 127 G C -0.143 174.688 174.900 -0.114 0.000 1.008 127 G CA -0.388 44.658 45.100 -0.090 0.000 1.136 127 G HN 0.457 nan 8.290 nan 0.000 0.444 128 I N 4.738 125.223 120.570 -0.141 0.000 2.281 128 I HA 0.155 4.325 4.170 0.000 0.000 0.293 128 I C -1.428 174.638 176.117 -0.084 0.000 1.085 128 I CA -1.517 59.680 61.300 -0.171 0.000 1.257 128 I CB 0.963 38.786 38.000 -0.295 0.000 1.430 128 I HN 0.318 nan 8.210 nan 0.000 0.489 129 P HA 0.075 nan 4.420 nan 0.000 0.269 129 P C -0.250 177.036 177.300 -0.023 0.000 1.215 129 P CA -0.275 62.799 63.100 -0.043 0.000 0.780 129 P CB 0.696 32.366 31.700 -0.049 0.000 0.898 130 E N 1.559 121.747 120.200 -0.020 0.000 2.292 130 E HA 0.009 4.359 4.350 0.000 0.000 0.265 130 E C 0.140 176.714 176.600 -0.044 0.000 1.093 130 E CA 0.494 56.887 56.400 -0.012 0.000 0.922 130 E CB 0.412 30.106 29.700 -0.011 0.000 1.001 130 E HN 0.433 nan 8.360 nan 0.000 0.444 131 Q N 2.879 122.642 119.800 -0.060 0.000 2.345 131 Q HA 0.229 4.569 4.340 0.000 0.000 0.275 131 Q C -1.322 174.527 176.000 -0.251 0.000 1.063 131 Q CA -0.861 54.829 55.803 -0.188 0.000 0.819 131 Q CB 1.536 30.093 28.738 -0.301 0.000 1.356 131 Q HN 0.391 nan 8.270 nan 0.000 0.418 132 E N 2.539 122.600 120.200 -0.231 0.000 2.249 132 E HA 0.307 4.657 4.350 0.000 0.000 0.280 132 E C -1.133 175.293 176.600 -0.289 0.000 1.016 132 E CA -0.659 55.656 56.400 -0.142 0.000 0.830 132 E CB 0.847 30.516 29.700 -0.052 0.000 1.081 132 E HN 0.450 nan 8.360 nan 0.000 0.395 133 Y N 1.185 121.481 120.300 -0.008 0.000 2.354 133 Y HA 0.108 4.658 4.550 0.000 0.000 0.322 133 Y C 1.605 177.502 175.900 -0.006 0.000 1.253 133 Y CA -0.534 57.565 58.100 -0.002 0.000 1.272 133 Y CB 1.641 40.097 38.460 -0.007 0.000 1.255 133 Y HN 0.569 nan 8.280 nan 0.000 0.500 134 S N 0.082 115.863 115.700 0.134 0.000 2.355 134 S HA -0.135 4.335 4.470 0.000 0.000 0.222 134 S C 0.356 174.997 174.600 0.069 0.000 1.031 134 S CA 1.035 59.279 58.200 0.072 0.000 0.993 134 S CB -0.123 63.111 63.200 0.057 0.000 0.859 134 S HN 0.702 nan 8.310 nan 0.000 0.453 135 c N 1.613 120.264 118.600 0.085 0.000 2.482 135 c HA 0.784 5.354 4.570 0.000 0.000 0.317 135 c C -0.894 173.205 174.090 0.016 0.000 1.197 135 c CA -0.634 55.717 56.329 0.038 0.000 1.432 135 c CB 0.824 43.343 42.510 0.016 0.000 2.062 135 c HN 0.173 nan 8.230 nan 0.000 0.471 136 V N 6.453 126.359 119.914 -0.013 0.000 2.443 136 V HA 0.545 4.665 4.120 0.000 0.000 0.293 136 V C -0.433 175.614 176.094 -0.078 0.000 1.021 136 V CA -0.302 61.960 62.300 -0.064 0.000 0.848 136 V CB 1.790 33.583 31.823 -0.049 0.000 0.998 136 V HN 0.807 nan 8.190 nan 0.000 0.424 137 V N 5.776 125.623 119.914 -0.111 0.000 2.409 137 V HA 0.494 4.614 4.120 0.000 0.000 0.291 137 V C -0.091 175.927 176.094 -0.127 0.000 1.020 137 V CA -0.787 61.456 62.300 -0.094 0.000 0.848 137 V CB 1.889 33.662 31.823 -0.083 0.000 0.990 137 V HN 0.820 nan 8.190 nan 0.000 0.430 138 K N 7.179 127.521 120.400 -0.096 0.000 2.307 138 K HA 0.818 5.138 4.320 0.000 0.000 0.263 138 K C -0.682 175.874 176.600 -0.073 0.000 0.973 138 K CA -0.538 55.684 56.287 -0.108 0.000 0.846 138 K CB 1.229 33.678 32.500 -0.084 0.000 1.100 138 K HN 0.831 nan 8.250 nan 0.000 0.438 139 M N 1.586 121.134 119.600 -0.087 0.000 2.716 139 M HA 0.581 5.061 4.480 0.000 0.000 0.278 139 M C -2.792 173.490 176.300 -0.031 0.000 1.281 139 M CA -2.566 52.713 55.300 -0.036 0.000 0.814 139 M CB 1.861 34.459 32.600 -0.003 0.000 1.719 139 M HN 0.168 nan 8.290 nan 0.000 0.457 140 P HA 0.129 nan 4.420 nan 0.000 0.268 140 P C 0.154 177.494 177.300 0.067 0.000 1.204 140 P CA -0.043 63.075 63.100 0.031 0.000 0.768 140 P CB 0.843 32.564 31.700 0.035 0.000 0.842 141 S N 1.862 117.619 115.700 0.094 0.000 2.414 141 S HA -0.058 4.412 4.470 0.000 0.000 0.227 141 S C 2.156 176.873 174.600 0.194 0.000 1.022 141 S CA 1.022 59.336 58.200 0.189 0.000 0.958 141 S CB -1.413 61.943 63.200 0.261 0.000 0.797 141 S HN 0.502 nan 8.310 nan 0.000 0.493 142 G N 1.585 110.449 108.800 0.108 0.000 2.422 142 G HA2 -0.196 3.765 3.960 0.000 0.000 0.218 142 G HA3 -0.196 3.765 3.960 0.000 0.000 0.218 142 G C 1.433 176.352 174.900 0.031 0.000 1.146 142 G CA 1.016 46.150 45.100 0.056 0.000 0.769 142 G HN 0.574 nan 8.290 nan 0.000 0.547 143 E N -0.206 120.023 120.200 0.048 0.000 2.152 143 E HA -0.032 4.319 4.350 0.000 0.000 0.192 143 E C 1.872 178.469 176.600 -0.005 0.000 0.983 143 E CA 0.370 56.777 56.400 0.012 0.000 0.818 143 E CB -0.400 29.316 29.700 0.026 0.000 0.758 143 E HN 0.344 nan 8.360 nan 0.000 0.467 144 F N 0.144 120.027 119.950 -0.111 0.000 2.293 144 F HA 0.236 4.764 4.527 0.000 0.000 0.297 144 F C 1.839 177.540 175.800 -0.165 0.000 1.089 144 F CA 1.151 59.046 58.000 -0.175 0.000 1.377 144 F CB -0.502 38.446 39.000 -0.087 0.000 1.051 144 F HN 0.087 nan 8.300 nan 0.000 0.511 145 A N 0.581 123.323 122.820 -0.130 0.000 1.898 145 A HA -0.080 4.240 4.320 0.000 0.000 0.214 145 A C 2.380 179.803 177.584 -0.269 0.000 1.183 145 A CA 1.232 53.118 52.037 -0.250 0.000 0.622 145 A CB -0.769 18.175 19.000 -0.092 0.000 0.824 145 A HN 0.374 nan 8.150 nan 0.000 0.444 146 R N -0.281 120.109 120.500 -0.184 0.000 2.096 146 R HA -0.140 4.200 4.340 0.000 0.000 0.240 146 R C 1.922 178.071 176.300 -0.251 0.000 1.139 146 R CA 1.990 57.981 56.100 -0.181 0.000 0.952 146 R CB -0.435 29.794 30.300 -0.118 0.000 0.854 146 R HN 0.576 nan 8.270 nan 0.000 0.436 147 I N -0.283 120.099 120.570 -0.314 0.000 2.226 147 I HA -0.364 3.806 4.170 0.000 0.000 0.245 147 I C 2.351 178.210 176.117 -0.429 0.000 1.100 147 I CA 1.049 62.114 61.300 -0.393 0.000 1.374 147 I CB -0.178 37.468 38.000 -0.591 0.000 1.057 147 I HN 0.378 nan 8.210 nan 0.000 0.413 148 C N -0.013 118.963 119.300 -0.541 0.000 2.440 148 C HA -0.124 4.336 4.460 0.000 0.000 0.278 148 C C 2.896 177.672 174.990 -0.357 0.000 1.295 148 C CA 0.597 59.336 59.018 -0.465 0.000 1.738 148 C CB -1.158 26.225 27.740 -0.595 0.000 1.987 148 C HN 0.431 nan 8.230 nan 0.000 0.492 149 R N 0.705 120.991 120.500 -0.357 0.000 2.115 149 R HA -0.097 4.243 4.340 0.000 0.000 0.226 149 R C 1.391 177.381 176.300 -0.517 0.000 1.100 149 R CA 1.423 57.302 56.100 -0.368 0.000 0.980 149 R CB -0.213 29.914 30.300 -0.288 0.000 0.875 149 R HN 0.508 nan 8.270 nan 0.000 0.445 150 D N 0.299 120.464 120.400 -0.393 0.000 2.162 150 D HA -0.057 4.583 4.640 0.000 0.000 0.205 150 D C 1.930 178.064 176.300 -0.276 0.000 0.964 150 D CA 0.658 54.438 54.000 -0.366 0.000 0.847 150 D CB -0.082 40.598 40.800 -0.200 0.000 0.988 150 D HN 0.182 nan 8.370 nan 0.000 0.480 151 L N 1.269 122.370 121.223 -0.204 0.000 2.191 151 L HA -0.138 4.203 4.340 0.000 0.000 0.212 151 L C 2.370 179.177 176.870 -0.104 0.000 1.103 151 L CA 1.138 55.913 54.840 -0.108 0.000 0.769 151 L CB -0.532 41.489 42.059 -0.063 0.000 0.908 151 L HN 0.085 nan 8.230 nan 0.000 0.438 152 S N -1.607 113.979 115.700 -0.190 0.000 2.423 152 S HA -0.195 4.275 4.470 0.000 0.000 0.231 152 S C 1.609 176.221 174.600 0.020 0.000 1.014 152 S CA 0.760 58.894 58.200 -0.110 0.000 0.965 152 S CB -0.714 62.401 63.200 -0.141 0.000 0.785 152 S HN 0.569 nan 8.310 nan 0.000 0.495 153 H N 0.421 119.462 119.070 -0.049 0.000 2.521 153 H HA 0.167 4.723 4.556 0.000 0.000 0.286 153 H C 1.379 176.693 175.328 -0.023 0.000 1.034 153 H CA 0.772 56.798 56.048 -0.037 0.000 1.278 153 H CB 0.036 29.775 29.762 -0.040 0.000 1.386 153 H HN 0.389 nan 8.280 nan 0.000 0.567 154 I N -0.243 120.380 120.570 0.089 0.000 3.081 154 I HA 0.177 4.347 4.170 0.000 0.000 0.274 154 I C 1.274 177.414 176.117 0.039 0.000 1.178 154 I CA 0.606 61.937 61.300 0.052 0.000 1.460 154 I CB 0.124 38.144 38.000 0.032 0.000 1.137 154 I HN 0.196 nan 8.210 nan 0.000 0.443 155 G N 0.060 108.881 108.800 0.035 0.000 2.523 155 G HA2 0.247 4.207 3.960 0.000 0.000 0.291 155 G HA3 0.247 4.207 3.960 0.000 0.000 0.291 155 G C -0.845 174.074 174.900 0.032 0.000 1.450 155 G CA -0.306 44.814 45.100 0.032 0.000 0.790 155 G HN -0.152 nan 8.290 nan 0.000 0.496 156 D N -0.411 120.012 120.400 0.038 0.000 2.327 156 D HA 0.422 5.062 4.640 0.000 0.000 0.205 156 D C 1.169 177.507 176.300 0.062 0.000 0.989 156 D CA 1.298 55.325 54.000 0.045 0.000 0.873 156 D CB 0.899 41.727 40.800 0.047 0.000 0.955 156 D HN 0.690 nan 8.370 nan 0.000 0.515 157 A N 0.092 122.950 122.820 0.064 0.000 2.435 157 A HA 0.627 4.947 4.320 0.000 0.000 0.304 157 A C -1.219 176.422 177.584 0.095 0.000 1.064 157 A CA -0.638 51.451 52.037 0.087 0.000 0.727 157 A CB 2.080 21.122 19.000 0.070 0.000 1.284 157 A HN -0.059 nan 8.150 nan 0.000 0.415 158 V N 2.609 122.609 119.914 0.144 0.000 2.555 158 V HA 0.686 4.806 4.120 0.000 0.000 0.302 158 V C -0.957 175.250 176.094 0.189 0.000 1.038 158 V CA -0.439 61.966 62.300 0.174 0.000 0.887 158 V CB 1.701 33.665 31.823 0.235 0.000 0.991 158 V HN 0.772 nan 8.190 nan 0.000 0.434 159 V N 8.117 128.114 119.914 0.137 0.000 2.370 159 V HA 0.490 4.610 4.120 0.000 0.000 0.279 159 V C 0.064 176.202 176.094 0.074 0.000 1.029 159 V CA -0.371 61.980 62.300 0.085 0.000 0.870 159 V CB 1.411 33.253 31.823 0.033 0.000 0.984 159 V HN 0.715 nan 8.190 nan 0.000 0.451 160 I N 3.995 124.609 120.570 0.073 0.000 2.328 160 I HA 0.337 4.507 4.170 0.000 0.000 0.287 160 I C 0.178 176.244 176.117 -0.086 0.000 1.012 160 I CA 0.069 61.321 61.300 -0.080 0.000 1.195 160 I CB 1.593 39.616 38.000 0.038 0.000 1.350 160 I HN 0.559 nan 8.210 nan 0.000 0.464 161 S N 6.494 122.100 115.700 -0.156 0.000 2.601 161 S HA 0.333 4.803 4.470 0.000 0.000 0.312 161 S C -0.630 173.898 174.600 -0.119 0.000 1.107 161 S CA -0.498 57.646 58.200 -0.094 0.000 1.129 161 S CB 0.609 63.767 63.200 -0.069 0.000 0.982 161 S HN 0.764 nan 8.310 nan 0.000 0.469 162 c N 5.047 123.596 118.600 -0.085 0.000 2.391 162 c HA 0.992 5.562 4.570 0.000 0.000 0.339 162 c C 0.093 174.157 174.090 -0.043 0.000 1.205 162 c CA 0.150 56.433 56.329 -0.077 0.000 1.937 162 c CB -0.067 42.406 42.510 -0.063 0.000 2.341 162 c HN 1.090 nan 8.230 nan 0.000 0.516 163 A N 4.357 127.155 122.820 -0.037 0.000 2.586 163 A HA 0.546 4.866 4.320 0.000 0.000 0.291 163 A C 0.066 177.640 177.584 -0.018 0.000 1.062 163 A CA -0.410 51.613 52.037 -0.023 0.000 0.666 163 A CB 0.689 19.676 19.000 -0.022 0.000 1.281 163 A HN 0.821 nan 8.150 nan 0.000 0.421 164 K N 0.578 120.971 120.400 -0.012 0.000 2.148 164 K HA -0.111 4.209 4.320 0.000 0.000 0.204 164 K C 1.291 177.886 176.600 -0.007 0.000 1.050 164 K CA 2.188 58.470 56.287 -0.009 0.000 0.942 164 K CB 0.041 32.538 32.500 -0.006 0.000 0.724 164 K HN 0.776 nan 8.250 nan 0.000 0.446 165 D N -1.541 118.855 120.400 -0.007 0.000 2.348 165 D HA -0.007 4.633 4.640 0.000 0.000 0.216 165 D C 0.630 176.929 176.300 -0.002 0.000 0.970 165 D CA 0.827 54.825 54.000 -0.003 0.000 0.889 165 D CB 0.378 41.176 40.800 -0.002 0.000 0.912 165 D HN 0.201 nan 8.370 nan 0.000 0.524 166 G N -0.551 108.245 108.800 -0.007 0.000 2.350 166 G HA2 0.248 4.209 3.960 0.000 0.000 0.304 166 G HA3 0.248 4.209 3.960 0.000 0.000 0.304 166 G C -1.978 172.906 174.900 -0.027 0.000 1.421 166 G CA -0.246 44.851 45.100 -0.005 0.000 0.934 166 G HN 0.233 nan 8.290 nan 0.000 0.632 167 V N -0.252 119.643 119.914 -0.032 0.000 2.881 167 V HA 0.966 5.086 4.120 0.000 0.000 0.316 167 V C -0.169 175.839 176.094 -0.143 0.000 1.070 167 V CA -0.631 61.598 62.300 -0.118 0.000 0.976 167 V CB 1.824 33.555 31.823 -0.153 0.000 1.038 167 V HN 1.120 nan 8.190 nan 0.000 0.446 168 K N 3.709 123.914 120.400 -0.325 0.000 2.464 168 K HA 0.614 4.934 4.320 0.000 0.000 0.253 168 K C -2.143 174.201 176.600 -0.427 0.000 0.933 168 K CA -0.482 55.680 56.287 -0.207 0.000 0.801 168 K CB 1.817 34.261 32.500 -0.093 0.000 1.271 168 K HN 0.540 nan 8.250 nan 0.000 0.430 169 F N 1.708 121.689 119.950 0.051 0.000 2.539 169 F HA 0.399 4.926 4.527 0.000 0.000 0.328 169 F C -0.529 175.294 175.800 0.038 0.000 1.148 169 F CA -0.587 57.448 58.000 0.058 0.000 0.940 169 F CB 2.412 41.445 39.000 0.056 0.000 1.194 169 F HN 0.302 nan 8.300 nan 0.000 0.438 170 S N 1.955 117.760 115.700 0.175 0.000 2.513 170 S HA 0.954 5.424 4.470 0.000 0.000 0.299 170 S C -0.615 174.044 174.600 0.098 0.000 1.087 170 S CA -0.753 57.513 58.200 0.109 0.000 1.012 170 S CB 2.018 65.256 63.200 0.064 0.000 1.044 170 S HN 0.759 nan 8.310 nan 0.000 0.485 171 A N 1.335 124.197 122.820 0.071 0.000 2.530 171 A HA 0.962 5.282 4.320 0.000 0.000 0.288 171 A C -0.740 176.868 177.584 0.040 0.000 1.172 171 A CA -0.860 51.210 52.037 0.055 0.000 0.733 171 A CB 1.842 20.870 19.000 0.046 0.000 1.320 171 A HN 0.876 nan 8.150 nan 0.000 0.419 172 S N -1.136 114.584 115.700 0.035 0.000 2.548 172 S HA 0.703 5.173 4.470 0.000 0.000 0.278 172 S C -0.416 174.199 174.600 0.026 0.000 1.150 172 S CA 0.351 58.568 58.200 0.028 0.000 0.907 172 S CB 1.090 64.305 63.200 0.024 0.000 1.108 172 S HN 2.309 nan 8.310 nan 0.000 0.459 173 G N 2.247 111.061 108.800 0.023 0.000 2.827 173 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 173 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 173 G C 0.088 174.998 174.900 0.017 0.000 1.362 173 G CA -0.048 45.065 45.100 0.022 0.000 0.809 173 G HN 0.655 nan 8.290 nan 0.000 0.522 174 E N -0.525 119.684 120.200 0.015 0.000 2.113 174 E HA -0.249 4.101 4.350 0.000 0.000 0.210 174 E C 2.365 178.972 176.600 0.010 0.000 1.040 174 E CA 2.687 59.093 56.400 0.011 0.000 0.847 174 E CB -0.340 29.365 29.700 0.008 0.000 0.755 174 E HN 0.553 nan 8.360 nan 0.000 0.459 175 L N -3.047 118.183 121.223 0.012 0.000 2.554 175 L HA 0.432 4.772 4.340 0.000 0.000 0.226 175 L C 1.020 177.897 176.870 0.012 0.000 1.137 175 L CA 0.853 55.699 54.840 0.010 0.000 0.863 175 L CB 0.198 42.263 42.059 0.010 0.000 0.985 175 L HN 0.236 nan 8.230 nan 0.000 0.451 176 G N 0.185 108.993 108.800 0.014 0.000 2.293 176 G HA2 0.147 4.107 3.960 0.000 0.000 0.282 176 G HA3 0.147 4.107 3.960 0.000 0.000 0.282 176 G C -1.567 173.344 174.900 0.018 0.000 1.299 176 G CA -0.364 44.745 45.100 0.015 0.000 1.018 176 G HN 0.763 nan 8.290 nan 0.000 0.478 177 N N -1.235 117.476 118.700 0.019 0.000 2.732 177 N HA 0.854 5.594 4.740 0.000 0.000 0.259 177 N C -0.153 175.372 175.510 0.025 0.000 1.402 177 N CA 0.174 53.237 53.050 0.023 0.000 0.829 177 N CB 1.634 40.134 38.487 0.022 0.000 1.495 177 N HN 1.796 nan 8.380 nan 0.000 0.511 178 G N -0.920 107.898 108.800 0.030 0.000 2.684 178 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 178 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 178 G C -1.876 173.052 174.900 0.047 0.000 1.425 178 G CA -0.784 44.335 45.100 0.033 0.000 0.822 178 G HN 0.783 nan 8.290 nan 0.000 0.482 179 N N -0.761 117.970 118.700 0.051 0.000 2.697 179 N HA 0.413 5.154 4.740 0.000 0.000 0.271 179 N C -1.442 174.115 175.510 0.078 0.000 1.149 179 N CA -0.413 52.678 53.050 0.067 0.000 0.939 179 N CB 1.570 40.086 38.487 0.048 0.000 1.534 179 N HN 0.435 nan 8.380 nan 0.000 0.556 180 I N 3.155 123.802 120.570 0.127 0.000 2.389 180 I HA 0.383 4.554 4.170 0.000 0.000 0.288 180 I C -0.613 175.620 176.117 0.193 0.000 0.999 180 I CA -0.720 60.664 61.300 0.140 0.000 1.129 180 I CB 1.474 39.551 38.000 0.128 0.000 1.288 180 I HN 0.290 nan 8.210 nan 0.000 0.444 181 K N 7.270 127.748 120.400 0.130 0.000 2.376 181 K HA 0.693 5.013 4.320 0.000 0.000 0.257 181 K C -1.407 175.257 176.600 0.107 0.000 0.939 181 K CA -0.757 55.600 56.287 0.115 0.000 0.809 181 K CB 2.423 34.960 32.500 0.060 0.000 1.121 181 K HN 0.479 nan 8.250 nan 0.000 0.425 182 L N 2.761 124.060 121.223 0.127 0.000 2.298 182 L HA 0.232 4.572 4.340 0.000 0.000 0.284 182 L C 0.089 176.997 176.870 0.064 0.000 1.013 182 L CA -0.589 54.315 54.840 0.107 0.000 0.824 182 L CB 1.876 44.032 42.059 0.162 0.000 1.221 182 L HN 0.832 nan 8.230 nan 0.000 0.418 183 S N 2.345 118.072 115.700 0.044 0.000 2.601 183 S HA 0.274 4.744 4.470 0.000 0.000 0.271 183 S C -0.059 174.556 174.600 0.025 0.000 1.305 183 S CA -0.940 57.276 58.200 0.027 0.000 1.022 183 S CB 1.107 64.320 63.200 0.022 0.000 0.940 183 S HN 0.550 nan 8.310 nan 0.000 0.525 184 Q N 1.053 120.862 119.800 0.015 0.000 2.283 184 Q HA 0.014 4.354 4.340 0.000 0.000 0.301 184 Q C 1.050 177.056 176.000 0.011 0.000 1.063 184 Q CA 0.770 56.580 55.803 0.010 0.000 0.952 184 Q CB 0.624 29.364 28.738 0.004 0.000 1.166 184 Q HN 0.993 nan 8.270 nan 0.000 0.381 185 T N -2.153 112.407 114.554 0.010 0.000 3.040 185 T HA 0.023 4.373 4.350 0.000 0.000 0.252 185 T C 0.682 175.385 174.700 0.005 0.000 1.064 185 T CA -0.041 62.064 62.100 0.009 0.000 1.110 185 T CB 0.232 69.107 68.868 0.010 0.000 0.921 185 T HN 0.510 nan 8.240 nan 0.000 0.480 186 S N 3.137 118.839 115.700 0.003 0.000 4.525 186 S HA -0.182 4.288 4.470 0.000 0.000 0.654 186 S C 1.285 175.886 174.600 0.001 0.000 1.127 186 S CA 0.353 58.553 58.200 0.001 0.000 1.103 186 S CB -0.130 63.069 63.200 -0.001 0.000 2.043 186 S HN 0.758 nan 8.310 nan 0.000 0.334 187 N N 3.161 121.861 118.700 0.001 0.000 2.025 187 N HA -0.222 4.518 4.740 0.000 0.000 0.188 187 N C 1.184 176.695 175.510 0.002 0.000 1.058 187 N CA 1.704 54.754 53.050 0.001 0.000 0.905 187 N CB -0.953 37.534 38.487 0.000 0.000 1.060 187 N HN 0.996 nan 8.380 nan 0.000 0.577 188 V N -0.233 119.682 119.914 0.001 0.000 3.669 188 V HA -0.228 3.893 4.120 0.000 0.000 0.202 188 V C -0.357 175.738 176.094 0.002 0.000 0.483 188 V CA 1.729 64.030 62.300 0.001 0.000 1.003 188 V CB -1.983 29.841 31.823 0.001 0.000 1.111 188 V HN 0.601 nan 8.190 nan 0.000 1.168 189 D N -1.059 119.343 120.400 0.002 0.000 2.643 189 D HA 0.338 4.978 4.640 0.000 0.000 0.283 189 D C -0.168 176.134 176.300 0.003 0.000 1.242 189 D CA -0.493 53.508 54.000 0.003 0.000 0.863 189 D CB 1.655 42.457 40.800 0.003 0.000 1.382 189 D HN 0.357 nan 8.370 nan 0.000 0.444 190 K N 1.454 121.856 120.400 0.003 0.000 2.167 190 K HA 0.269 4.589 4.320 0.000 0.000 0.275 190 K C -0.254 176.348 176.600 0.003 0.000 1.103 190 K CA 0.466 56.755 56.287 0.003 0.000 0.963 190 K CB 0.478 32.980 32.500 0.003 0.000 1.243 190 K HN 0.320 nan 8.250 nan 0.000 0.407 191 E N 1.948 122.150 120.200 0.003 0.000 2.212 191 E HA 0.130 4.480 4.350 0.000 0.000 0.139 191 E C -1.122 175.480 176.600 0.004 0.000 1.180 191 E CA -0.143 56.260 56.400 0.004 0.000 0.838 191 E CB 0.682 30.384 29.700 0.004 0.000 2.142 191 E HN 0.550 nan 8.360 nan 0.000 0.492 192 E N 0.013 120.215 120.200 0.004 0.000 4.307 192 E HA -0.141 4.209 4.350 0.000 0.000 0.363 192 E C -1.379 175.224 176.600 0.006 0.000 0.671 192 E CA 0.497 56.898 56.400 0.003 0.000 1.488 192 E CB -1.248 28.454 29.700 0.003 0.000 1.792 192 E HN 0.293 nan 8.360 nan 0.000 0.355 193 E N 0.828 121.032 120.200 0.007 0.000 3.167 193 E HA 0.640 4.990 4.350 0.000 0.000 0.212 193 E C -0.200 176.406 176.600 0.009 0.000 1.143 193 E CA 0.444 56.850 56.400 0.010 0.000 1.002 193 E CB 1.496 31.204 29.700 0.013 0.000 1.315 193 E HN 0.423 nan 8.360 nan 0.000 0.422 194 A N 0.611 123.435 122.820 0.006 0.000 2.392 194 A HA 0.855 5.175 4.320 0.000 0.000 0.283 194 A C -0.727 176.861 177.584 0.006 0.000 1.197 194 A CA -0.792 51.248 52.037 0.006 0.000 0.895 194 A CB 1.337 20.338 19.000 0.001 0.000 1.400 194 A HN 0.186 nan 8.150 nan 0.000 0.461 195 V N 1.257 121.174 119.914 0.006 0.000 2.462 195 V HA 0.497 4.618 4.120 0.000 0.000 0.288 195 V C -0.476 175.617 176.094 -0.001 0.000 1.020 195 V CA -0.195 62.110 62.300 0.007 0.000 0.857 195 V CB 1.310 33.148 31.823 0.026 0.000 1.013 195 V HN 1.093 nan 8.190 nan 0.000 0.431 196 T N 3.062 117.608 114.554 -0.014 0.000 2.829 196 T HA 0.850 5.201 4.350 0.000 0.000 0.280 196 T C -0.655 174.030 174.700 -0.025 0.000 0.999 196 T CA -0.570 61.520 62.100 -0.017 0.000 0.983 196 T CB 1.977 70.834 68.868 -0.020 0.000 0.968 196 T HN 0.316 nan 8.240 nan 0.000 0.446 197 I N 2.297 122.855 120.570 -0.019 0.000 2.433 197 I HA 0.318 4.488 4.170 0.000 0.000 0.292 197 I C -0.018 176.089 176.117 -0.017 0.000 1.001 197 I CA -0.871 60.416 61.300 -0.022 0.000 1.119 197 I CB 1.914 39.902 38.000 -0.019 0.000 1.289 197 I HN 0.625 nan 8.210 nan 0.000 0.438 198 E N 7.450 127.640 120.200 -0.017 0.000 2.028 198 E HA 0.334 4.685 4.350 0.000 0.000 0.266 198 E C -0.619 175.980 176.600 -0.002 0.000 0.962 198 E CA -0.398 55.997 56.400 -0.008 0.000 0.784 198 E CB 1.517 31.213 29.700 -0.006 0.000 1.114 198 E HN 0.477 nan 8.360 nan 0.000 0.414 199 M N 2.158 121.757 119.600 -0.002 0.000 2.274 199 M HA 0.153 4.633 4.480 0.000 0.000 0.344 199 M C 0.295 176.598 176.300 0.006 0.000 1.161 199 M CA -0.068 55.234 55.300 0.002 0.000 1.126 199 M CB 0.976 33.575 32.600 -0.002 0.000 1.522 199 M HN 0.282 nan 8.290 nan 0.000 0.461 200 N N 0.841 119.547 118.700 0.010 0.000 2.474 200 N HA 0.120 4.860 4.740 0.000 0.000 0.224 200 N C -1.147 174.365 175.510 0.004 0.000 1.092 200 N CA 0.297 53.350 53.050 0.007 0.000 0.844 200 N CB 0.823 39.315 38.487 0.008 0.000 1.381 200 N HN 0.643 nan 8.380 nan 0.000 0.458 201 E N -0.544 119.661 120.200 0.007 0.000 2.380 201 E HA 0.442 4.792 4.350 0.000 0.000 0.281 201 E C -3.138 173.466 176.600 0.007 0.000 0.999 201 E CA -1.869 54.534 56.400 0.004 0.000 0.800 201 E CB 2.087 31.789 29.700 0.003 0.000 1.228 201 E HN -0.170 nan 8.360 nan 0.000 0.436 202 P HA 0.170 nan 4.420 nan 0.000 0.280 202 P C -0.717 176.584 177.300 0.003 0.000 1.244 202 P CA -0.450 62.649 63.100 -0.001 0.000 0.784 202 P CB 0.870 32.566 31.700 -0.007 0.000 0.913 203 V N 2.991 122.908 119.914 0.006 0.000 2.732 203 V HA 0.559 4.679 4.120 0.000 0.000 0.310 203 V C 0.033 176.127 176.094 0.001 0.000 1.053 203 V CA -0.529 61.780 62.300 0.014 0.000 0.957 203 V CB 1.513 33.362 31.823 0.043 0.000 1.018 203 V HN 0.574 nan 8.190 nan 0.000 0.452 204 Q N 3.180 122.979 119.800 -0.002 0.000 2.444 204 Q HA 0.658 4.998 4.340 0.000 0.000 0.251 204 Q C -2.254 173.729 176.000 -0.029 0.000 0.939 204 Q CA -0.435 55.360 55.803 -0.014 0.000 0.740 204 Q CB 1.489 30.214 28.738 -0.022 0.000 1.308 204 Q HN 0.749 nan 8.270 nan 0.000 0.461 205 L N 2.007 123.217 121.223 -0.021 0.000 2.341 205 L HA 0.658 4.998 4.340 0.000 0.000 0.267 205 L C -0.404 176.321 176.870 -0.243 0.000 1.009 205 L CA -0.712 54.035 54.840 -0.155 0.000 0.819 205 L CB 2.684 44.664 42.059 -0.133 0.000 1.323 205 L HN 0.531 nan 8.230 nan 0.000 0.425 206 T N 1.874 116.159 114.554 -0.447 0.000 2.770 206 T HA 0.645 4.996 4.350 0.000 0.000 0.283 206 T C -0.806 173.564 174.700 -0.550 0.000 0.988 206 T CA -0.194 61.720 62.100 -0.310 0.000 0.957 206 T CB 0.354 69.124 68.868 -0.164 0.000 0.930 206 T HN 0.106 nan 8.240 nan 0.000 0.443 207 F N 0.969 120.962 119.950 0.072 0.000 2.639 207 F HA 0.746 5.273 4.527 0.000 0.000 0.339 207 F C 0.434 176.281 175.800 0.078 0.000 1.071 207 F CA -1.476 56.570 58.000 0.077 0.000 0.994 207 F CB 1.124 40.187 39.000 0.105 0.000 1.341 207 F HN 0.516 nan 8.300 nan 0.000 0.498 208 A N 1.248 124.247 122.820 0.299 0.000 2.276 208 A HA 0.502 4.822 4.320 0.000 0.000 0.300 208 A C 0.533 178.246 177.584 0.215 0.000 1.235 208 A CA -0.373 51.810 52.037 0.243 0.000 0.867 208 A CB 0.197 19.391 19.000 0.323 0.000 1.137 208 A HN 0.944 nan 8.150 nan 0.000 0.527 209 L N 1.899 123.197 121.223 0.125 0.000 2.291 209 L HA -0.077 4.263 4.340 0.000 0.000 0.214 209 L C 2.671 179.530 176.870 -0.018 0.000 1.120 209 L CA 1.329 56.186 54.840 0.029 0.000 0.799 209 L CB -0.182 41.871 42.059 -0.010 0.000 0.925 209 L HN 0.953 nan 8.230 nan 0.000 0.446 210 R N -1.088 119.432 120.500 0.033 0.000 2.235 210 R HA -0.170 4.170 4.340 0.000 0.000 0.213 210 R C 1.717 178.005 176.300 -0.020 0.000 1.059 210 R CA 1.317 57.393 56.100 -0.039 0.000 0.997 210 R CB -0.127 30.138 30.300 -0.058 0.000 0.884 210 R HN 0.287 nan 8.270 nan 0.000 0.462 211 Y N 0.146 120.410 120.300 -0.059 0.000 2.436 211 Y HA 0.116 4.666 4.550 0.000 0.000 0.288 211 Y C 1.887 177.299 175.900 -0.813 0.000 1.112 211 Y CA 0.459 58.433 58.100 -0.209 0.000 1.220 211 Y CB 0.176 38.503 38.460 -0.222 0.000 1.073 211 Y HN -0.069 nan 8.280 nan 0.000 0.552 212 L N 0.067 120.966 121.223 -0.539 0.000 2.187 212 L HA -0.247 4.093 4.340 0.000 0.000 0.213 212 L C 1.512 178.143 176.870 -0.399 0.000 1.100 212 L CA 1.078 55.542 54.840 -0.626 0.000 0.765 212 L CB -0.347 41.546 42.059 -0.276 0.000 0.904 212 L HN 0.278 nan 8.230 nan 0.000 0.437 213 N N -1.009 117.504 118.700 -0.312 0.000 2.412 213 N HA 0.014 4.754 4.740 0.000 0.000 0.184 213 N C 1.549 176.845 175.510 -0.356 0.000 1.101 213 N CA 0.616 53.474 53.050 -0.320 0.000 0.881 213 N CB 0.193 38.476 38.487 -0.341 0.000 0.969 213 N HN 0.258 nan 8.380 nan 0.000 0.459 214 F N -0.194 119.610 119.950 -0.244 0.000 2.270 214 F HA 0.053 4.580 4.527 0.000 0.000 0.295 214 F C 1.696 177.448 175.800 -0.079 0.000 1.087 214 F CA 0.500 58.434 58.000 -0.109 0.000 1.365 214 F CB -0.208 38.783 39.000 -0.015 0.000 1.056 214 F HN -0.075 nan 8.300 nan 0.000 0.506 215 F N 0.427 120.256 119.950 -0.202 0.000 2.171 215 F HA -0.149 4.378 4.527 0.000 0.000 0.300 215 F C 2.731 178.290 175.800 -0.402 0.000 1.090 215 F CA 1.414 58.971 58.000 -0.738 0.000 1.293 215 F CB -2.215 36.509 39.000 -0.460 0.000 1.013 215 F HN -0.001 nan 8.300 nan 0.000 0.486 216 T N -2.225 112.330 114.554 0.002 0.000 3.118 216 T HA -0.065 4.285 4.350 0.000 0.000 0.260 216 T C 1.452 176.087 174.700 -0.109 0.000 1.139 216 T CA 0.318 62.424 62.100 0.009 0.000 1.085 216 T CB -0.401 68.437 68.868 -0.050 0.000 0.934 216 T HN 0.216 nan 8.240 nan 0.000 0.518 217 K N 1.470 121.798 120.400 -0.120 0.000 2.519 217 K HA 0.169 4.489 4.320 0.000 0.000 0.196 217 K C 1.978 178.493 176.600 -0.140 0.000 1.041 217 K CA 0.818 57.045 56.287 -0.100 0.000 0.954 217 K CB -0.252 32.227 32.500 -0.035 0.000 0.774 217 K HN 0.528 nan 8.250 nan 0.000 0.480 218 A N 1.108 123.741 122.820 -0.311 0.000 2.278 218 A HA 0.028 4.348 4.320 0.000 0.000 0.212 218 A C 1.804 179.064 177.584 -0.541 0.000 1.213 218 A CA 0.353 52.117 52.037 -0.456 0.000 0.840 218 A CB -0.387 18.211 19.000 -0.669 0.000 0.866 218 A HN 0.125 nan 8.150 nan 0.000 0.489 219 T N 1.585 115.939 114.554 -0.334 0.000 2.737 219 T HA -0.105 4.246 4.350 0.000 0.000 0.269 219 T C -0.279 174.402 174.700 -0.032 0.000 1.040 219 T CA 1.923 63.964 62.100 -0.098 0.000 1.142 219 T CB -1.052 67.814 68.868 -0.003 0.000 0.861 219 T HN 0.400 nan 8.240 nan 0.000 0.456 220 P HA -0.016 nan 4.420 nan 0.000 0.219 220 P C 1.144 178.439 177.300 -0.008 0.000 1.144 220 P CA 0.922 64.007 63.100 -0.024 0.000 0.806 220 P CB -0.147 31.534 31.700 -0.032 0.000 0.771 221 L N -3.004 118.212 121.223 -0.012 0.000 2.529 221 L HA 0.152 4.492 4.340 0.000 0.000 0.223 221 L C 0.938 177.848 176.870 0.066 0.000 1.113 221 L CA 0.233 55.083 54.840 0.016 0.000 0.861 221 L CB 0.192 42.255 42.059 0.006 0.000 1.012 221 L HN -0.092 nan 8.230 nan 0.000 0.461 222 S N -2.084 113.681 115.700 0.109 0.000 2.537 222 S HA 0.225 4.696 4.470 0.000 0.000 0.271 222 S C 0.716 175.388 174.600 0.121 0.000 1.148 222 S CA -0.294 57.983 58.200 0.127 0.000 0.868 222 S CB 1.574 64.886 63.200 0.187 0.000 1.115 222 S HN 0.108 nan 8.310 nan 0.000 0.461 223 S N 1.527 117.273 115.700 0.076 0.000 2.453 223 S HA 0.136 4.606 4.470 0.000 0.000 0.231 223 S C 0.927 175.564 174.600 0.062 0.000 1.005 223 S CA 0.890 59.124 58.200 0.058 0.000 0.949 223 S CB -0.260 62.960 63.200 0.033 0.000 0.774 223 S HN 0.902 nan 8.310 nan 0.000 0.510 224 T N 0.148 114.738 114.554 0.059 0.000 2.909 224 T HA 0.624 4.974 4.350 0.000 0.000 0.299 224 T C -1.468 173.205 174.700 -0.045 0.000 1.073 224 T CA -0.606 61.498 62.100 0.006 0.000 0.999 224 T CB 2.039 70.898 68.868 -0.014 0.000 1.098 224 T HN 0.073 nan 8.240 nan 0.000 0.477 225 V N 3.640 123.460 119.914 -0.156 0.000 2.789 225 V HA 0.834 4.954 4.120 0.000 0.000 0.311 225 V C -0.777 175.086 176.094 -0.385 0.000 1.073 225 V CA -0.428 61.635 62.300 -0.395 0.000 0.921 225 V CB 2.496 33.978 31.823 -0.568 0.000 1.009 225 V HN 1.161 nan 8.190 nan 0.000 0.426 226 T N 6.555 120.853 114.554 -0.426 0.000 2.786 226 T HA 0.629 4.979 4.350 0.000 0.000 0.283 226 T C -0.607 173.849 174.700 -0.406 0.000 0.992 226 T CA -0.407 61.489 62.100 -0.341 0.000 0.954 226 T CB 1.069 69.781 68.868 -0.261 0.000 0.934 226 T HN 0.528 nan 8.240 nan 0.000 0.440 227 L N 2.992 123.996 121.223 -0.365 0.000 2.265 227 L HA 0.494 4.835 4.340 0.000 0.000 0.289 227 L C 0.064 176.746 176.870 -0.314 0.000 1.033 227 L CA -0.671 53.953 54.840 -0.360 0.000 0.814 227 L CB 1.079 42.949 42.059 -0.314 0.000 1.203 227 L HN 0.663 nan 8.230 nan 0.000 0.423 228 S N 4.468 119.911 115.700 -0.427 0.000 2.451 228 S HA 0.723 5.193 4.470 0.000 0.000 0.301 228 S C -0.386 173.966 174.600 -0.414 0.000 1.116 228 S CA -0.675 57.213 58.200 -0.520 0.000 1.093 228 S CB 2.017 64.618 63.200 -0.999 0.000 1.017 228 S HN 0.512 nan 8.310 nan 0.000 0.482 229 M N 2.453 122.028 119.600 -0.042 0.000 2.465 229 M HA 0.584 5.064 4.480 0.000 0.000 0.316 229 M C -0.830 175.682 176.300 0.354 0.000 1.121 229 M CA -0.017 55.389 55.300 0.176 0.000 0.934 229 M CB 2.146 34.818 32.600 0.120 0.000 1.692 229 M HN 0.736 nan 8.290 nan 0.000 0.444 230 S N 0.712 116.609 115.700 0.330 0.000 2.588 230 S HA 0.737 5.207 4.470 0.000 0.000 0.269 230 S C -1.266 173.414 174.600 0.133 0.000 1.157 230 S CA -1.014 57.295 58.200 0.182 0.000 0.824 230 S CB 1.734 64.992 63.200 0.096 0.000 1.126 230 S HN 0.794 nan 8.310 nan 0.000 0.464 231 A N 1.369 124.230 122.820 0.068 0.000 2.440 231 A HA 0.492 4.812 4.320 0.000 0.000 0.251 231 A C 0.245 177.848 177.584 0.032 0.000 1.089 231 A CA -0.063 51.996 52.037 0.038 0.000 0.779 231 A CB -0.532 18.475 19.000 0.013 0.000 1.022 231 A HN 0.916 nan 8.150 nan 0.000 0.492 232 D N -0.559 119.856 120.400 0.025 0.000 2.737 232 D HA -0.171 4.469 4.640 0.000 0.000 0.233 232 D C 0.051 176.382 176.300 0.052 0.000 1.155 232 D CA 1.358 55.373 54.000 0.026 0.000 0.667 232 D CB -2.027 38.778 40.800 0.008 0.000 1.060 232 D HN 1.083 nan 8.370 nan 0.000 0.427 233 V N -3.237 116.738 119.914 0.102 0.000 3.040 233 V HA 0.746 4.866 4.120 0.000 0.000 0.312 233 V C -2.558 173.682 176.094 0.244 0.000 1.115 233 V CA -1.833 60.555 62.300 0.147 0.000 0.998 233 V CB 2.808 34.705 31.823 0.123 0.000 1.042 233 V HN -0.206 nan 8.190 nan 0.000 0.433 234 P HA 0.198 nan 4.420 nan 0.000 0.268 234 P C -0.475 177.031 177.300 0.343 0.000 1.205 234 P CA -0.165 63.124 63.100 0.316 0.000 0.771 234 P CB 0.836 32.700 31.700 0.275 0.000 0.858 235 L N 4.505 125.908 121.223 0.299 0.000 2.456 235 L HA 0.138 4.478 4.340 0.000 0.000 0.272 235 L C -0.652 176.154 176.870 -0.108 0.000 1.189 235 L CA 0.064 54.911 54.840 0.012 0.000 0.846 235 L CB 0.398 42.154 42.059 -0.505 0.000 1.111 235 L HN 0.116 nan 8.230 nan 0.000 0.475 236 V N 5.437 125.168 119.914 -0.305 0.000 2.435 236 V HA 0.482 4.602 4.120 0.000 0.000 0.290 236 V C -0.265 175.561 176.094 -0.445 0.000 1.030 236 V CA -0.756 61.225 62.300 -0.531 0.000 0.881 236 V CB 1.442 32.853 31.823 -0.685 0.000 0.983 236 V HN 0.541 nan 8.190 nan 0.000 0.445 237 V N 4.480 124.164 119.914 -0.383 0.000 2.326 237 V HA 0.443 4.563 4.120 0.000 0.000 0.281 237 V C -0.064 175.839 176.094 -0.318 0.000 1.015 237 V CA -0.380 61.736 62.300 -0.308 0.000 0.823 237 V CB 1.311 33.127 31.823 -0.012 0.000 1.009 237 V HN 1.031 nan 8.190 nan 0.000 0.436 238 E N 4.446 124.374 120.200 -0.454 0.000 2.199 238 E HA 0.566 4.916 4.350 0.000 0.000 0.269 238 E C -1.917 174.428 176.600 -0.425 0.000 0.899 238 E CA -0.686 55.510 56.400 -0.340 0.000 0.772 238 E CB 1.802 31.306 29.700 -0.326 0.000 1.155 238 E HN 0.601 nan 8.360 nan 0.000 0.408 239 Y N 2.704 122.996 120.300 -0.013 0.000 2.332 239 Y HA 0.302 4.853 4.550 0.000 0.000 0.326 239 Y C -0.585 175.337 175.900 0.037 0.000 0.978 239 Y CA -1.074 57.042 58.100 0.027 0.000 1.205 239 Y CB 1.762 40.273 38.460 0.086 0.000 1.131 239 Y HN 0.393 nan 8.280 nan 0.000 0.462 240 K N 4.492 124.973 120.400 0.134 0.000 2.349 240 K HA 0.272 4.592 4.320 0.000 0.000 0.289 240 K C -0.176 176.480 176.600 0.093 0.000 1.064 240 K CA -0.123 56.231 56.287 0.111 0.000 0.947 240 K CB 0.498 33.036 32.500 0.063 0.000 1.007 240 K HN 0.673 nan 8.250 nan 0.000 0.478 241 I N 1.882 122.490 120.570 0.063 0.000 2.282 241 I HA 0.450 4.620 4.170 0.000 0.000 0.290 241 I C 0.117 176.227 176.117 -0.011 0.000 1.090 241 I CA -0.069 61.246 61.300 0.025 0.000 1.231 241 I CB -0.141 37.863 38.000 0.007 0.000 1.434 241 I HN 0.857 nan 8.210 nan 0.000 0.487 242 A N 5.685 128.503 122.820 -0.004 0.000 6.088 242 A HA -0.319 4.001 4.320 0.000 0.000 0.261 242 A C 0.393 177.966 177.584 -0.018 0.000 2.138 242 A CA 1.154 53.180 52.037 -0.019 0.000 0.708 242 A CB -1.524 17.448 19.000 -0.046 0.000 1.068 242 A HN 0.834 nan 8.150 nan 0.000 0.364 243 D N -0.585 119.798 120.400 -0.028 0.000 2.587 243 D HA 0.422 5.062 4.640 0.000 0.000 0.233 243 D C 0.978 177.253 176.300 -0.041 0.000 1.213 243 D CA 0.661 54.647 54.000 -0.023 0.000 0.827 243 D CB 0.011 40.802 40.800 -0.015 0.000 1.006 243 D HN 0.496 nan 8.370 nan 0.000 0.490 244 M N -1.182 118.378 119.600 -0.066 0.000 2.292 244 M HA 0.307 4.787 4.480 0.000 0.000 0.286 244 M C 0.480 176.705 176.300 -0.126 0.000 1.002 244 M CA 0.206 55.450 55.300 -0.094 0.000 1.029 244 M CB 0.821 33.334 32.600 -0.145 0.000 1.537 244 M HN 0.113 nan 8.290 nan 0.000 0.543 245 G N -0.008 108.700 108.800 -0.152 0.000 2.373 245 G HA2 0.141 4.101 3.960 0.000 0.000 0.250 245 G HA3 0.141 4.101 3.960 0.000 0.000 0.250 245 G C -1.605 173.112 174.900 -0.305 0.000 1.304 245 G CA -0.514 44.365 45.100 -0.368 0.000 0.948 245 G HN 0.549 nan 8.290 nan 0.000 0.474 246 H N -1.571 117.489 119.070 -0.018 0.000 2.966 246 H HA 0.767 5.323 4.556 0.000 0.000 0.330 246 H C -1.912 173.391 175.328 -0.043 0.000 1.292 246 H CA -0.919 55.118 56.048 -0.018 0.000 1.127 246 H CB 2.109 31.849 29.762 -0.036 0.000 1.863 246 H HN 0.688 nan 8.280 nan 0.000 0.543 247 L N 1.936 123.243 121.223 0.140 0.000 2.343 247 L HA 0.335 4.675 4.340 0.000 0.000 0.278 247 L C -0.577 176.240 176.870 -0.088 0.000 0.996 247 L CA -0.525 54.297 54.840 -0.030 0.000 0.831 247 L CB 1.202 43.237 42.059 -0.039 0.000 1.232 247 L HN 0.518 nan 8.230 nan 0.000 0.413 248 K N 5.179 125.443 120.400 -0.226 0.000 2.213 248 K HA 0.421 4.742 4.320 0.000 0.000 0.270 248 K C -1.447 174.781 176.600 -0.620 0.000 1.002 248 K CA -0.583 55.476 56.287 -0.379 0.000 0.868 248 K CB 1.611 33.894 32.500 -0.362 0.000 1.093 248 K HN 0.350 nan 8.250 nan 0.000 0.454 249 Y N 1.697 121.677 120.300 -0.533 0.000 2.331 249 Y HA 0.255 4.805 4.550 0.000 0.000 0.338 249 Y C -0.466 174.962 175.900 -0.786 0.000 0.992 249 Y CA -0.760 56.865 58.100 -0.791 0.000 1.121 249 Y CB 0.918 38.386 38.460 -1.654 0.000 1.184 249 Y HN 0.402 nan 8.280 nan 0.000 0.469 250 Y N 3.680 123.859 120.300 -0.200 0.000 2.341 250 Y HA 0.518 5.069 4.550 0.000 0.000 0.337 250 Y C -0.688 175.263 175.900 0.085 0.000 1.014 250 Y CA -1.073 56.998 58.100 -0.047 0.000 1.111 250 Y CB 1.543 39.989 38.460 -0.022 0.000 1.194 250 Y HN 0.448 nan 8.280 nan 0.000 0.462 251 L N 3.489 124.883 121.223 0.285 0.000 2.372 251 L HA 0.843 5.183 4.340 0.000 0.000 0.274 251 L C -0.260 176.785 176.870 0.292 0.000 0.988 251 L CA -0.779 54.251 54.840 0.316 0.000 0.833 251 L CB 0.865 43.157 42.059 0.388 0.000 1.236 251 L HN 0.702 nan 8.230 nan 0.000 0.410 252 A N 7.009 129.941 122.820 0.188 0.000 2.520 252 A HA 0.575 4.895 4.320 0.000 0.000 0.235 252 A C -2.316 175.389 177.584 0.202 0.000 1.065 252 A CA -0.500 51.638 52.037 0.168 0.000 0.764 252 A CB -0.763 18.280 19.000 0.072 0.000 1.002 252 A HN 0.642 nan 8.150 nan 0.000 0.502 253 P HA 0.373 nan 4.420 nan 0.000 0.284 253 P C -0.992 176.255 177.300 -0.088 0.000 1.287 253 P CA -0.649 62.423 63.100 -0.047 0.000 0.824 253 P CB 0.821 32.421 31.700 -0.166 0.000 1.180 254 K N 0.815 121.099 120.400 -0.194 0.000 2.356 254 K HA 0.357 4.677 4.320 0.000 0.000 0.243 254 K C -0.512 176.023 176.600 -0.108 0.000 1.072 254 K CA -0.658 55.567 56.287 -0.104 0.000 1.014 254 K CB 0.082 32.536 32.500 -0.077 0.000 1.523 254 K HN 0.305 nan 8.250 nan 0.000 0.455 255 I N 1.727 122.254 120.570 -0.072 0.000 2.498 255 I HA 0.152 4.322 4.170 0.000 0.000 0.301 255 I C -0.182 175.913 176.117 -0.036 0.000 0.984 255 I CA -1.340 59.924 61.300 -0.060 0.000 1.204 255 I CB 1.636 39.608 38.000 -0.046 0.000 1.362 255 I HN 0.441 nan 8.210 nan 0.000 0.471 256 E N 4.655 124.835 120.200 -0.033 0.000 2.044 256 E HA 0.260 4.610 4.350 0.000 0.000 0.282 256 E C -0.622 175.969 176.600 -0.016 0.000 1.031 256 E CA -0.283 56.104 56.400 -0.021 0.000 0.824 256 E CB 0.179 29.866 29.700 -0.021 0.000 1.076 256 E HN 0.656 nan 8.360 nan 0.000 0.395 257 D N 0.000 120.393 120.400 -0.011 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 257 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683