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 1vym_1_A 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 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 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 F N 3.096 122.976 119.950 -0.117 0.000 2.556 2 F HA 0.778 5.304 4.527 -0.002 0.000 0.314 2 F C -1.360 174.311 175.800 -0.214 0.000 1.106 2 F CA -0.414 57.474 58.000 -0.186 0.000 0.911 2 F CB 1.422 40.329 39.000 -0.155 0.000 1.190 2 F HN 0.662 nan 8.300 nan 0.000 0.448 3 E N 4.668 124.122 120.200 -1.243 0.000 2.343 3 E HA 0.681 5.030 4.350 -0.001 0.000 0.286 3 E C -2.268 173.671 176.600 -1.101 0.000 0.915 3 E CA -0.712 55.017 56.400 -1.118 0.000 0.784 3 E CB 1.589 30.983 29.700 -0.512 0.000 1.251 3 E HN 0.921 nan 8.360 nan 0.000 0.407 4 A N 4.720 126.953 122.820 -0.979 0.000 2.359 4 A HA 0.651 4.970 4.320 -0.001 0.000 0.303 4 A C -1.010 176.500 177.584 -0.123 0.000 1.066 4 A CA -0.744 50.962 52.037 -0.551 0.000 0.730 4 A CB 1.395 19.928 19.000 -0.779 0.000 1.211 4 A HN 0.616 nan 8.150 nan 0.000 0.439 5 R N 2.362 122.911 120.500 0.081 0.000 2.445 5 R HA 0.654 4.993 4.340 -0.001 0.000 0.308 5 R C -1.950 174.531 176.300 0.302 0.000 0.961 5 R CA -0.641 55.548 56.100 0.149 0.000 0.862 5 R CB 1.109 31.452 30.300 0.071 0.000 1.144 5 R HN 0.574 nan 8.270 nan 0.000 0.447 6 L N 6.184 127.561 121.223 0.256 0.000 2.377 6 L HA 0.252 4.591 4.340 -0.001 0.000 0.270 6 L C 0.120 177.057 176.870 0.111 0.000 0.991 6 L CA -0.191 54.766 54.840 0.195 0.000 0.851 6 L CB 1.844 44.031 42.059 0.214 0.000 1.218 6 L HN 0.629 nan 8.230 nan 0.000 0.420 7 V N 2.936 122.895 119.914 0.076 0.000 2.343 7 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 7 V C 1.292 177.405 176.094 0.032 0.000 1.051 7 V CA 1.543 63.874 62.300 0.052 0.000 1.036 7 V CB -0.316 31.531 31.823 0.040 0.000 0.654 7 V HN 0.773 nan 8.190 nan 0.000 0.451 8 Q N 0.112 119.922 119.800 0.015 0.000 3.181 8 Q HA 0.182 4.521 4.340 -0.001 0.000 0.293 8 Q C 1.487 177.488 176.000 0.001 0.000 1.406 8 Q CA 0.183 55.986 55.803 0.000 0.000 1.026 8 Q CB 0.437 29.166 28.738 -0.015 0.000 1.630 8 Q HN 0.593 nan 8.270 nan 0.000 0.553 9 G N 0.437 109.244 108.800 0.011 0.000 2.586 9 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 9 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 9 G C 1.475 176.364 174.900 -0.018 0.000 1.128 9 G CA 0.954 46.060 45.100 0.010 0.000 0.774 9 G HN 0.581 nan 8.290 nan 0.000 0.543 10 S N 0.435 116.121 115.700 -0.024 0.000 2.402 10 S HA -0.047 4.422 4.470 -0.001 0.000 0.229 10 S C 2.208 176.800 174.600 -0.014 0.000 1.021 10 S CA 0.802 58.985 58.200 -0.028 0.000 0.974 10 S CB -0.281 62.905 63.200 -0.024 0.000 0.800 10 S HN 0.330 nan 8.310 nan 0.000 0.484 11 I N 0.818 121.383 120.570 -0.009 0.000 2.208 11 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 11 I C 2.434 178.563 176.117 0.020 0.000 1.097 11 I CA 1.105 62.403 61.300 -0.004 0.000 1.363 11 I CB -0.294 37.692 38.000 -0.024 0.000 1.051 11 I HN 0.294 nan 8.210 nan 0.000 0.413 12 L N 0.541 121.788 121.223 0.039 0.000 2.240 12 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 12 L C 2.262 179.172 176.870 0.066 0.000 1.106 12 L CA 1.647 56.539 54.840 0.087 0.000 0.793 12 L CB -0.535 41.606 42.059 0.137 0.000 0.927 12 L HN 0.048 nan 8.230 nan 0.000 0.446 13 K N -0.413 119.998 120.400 0.019 0.000 2.057 13 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 13 K C 2.037 178.646 176.600 0.014 0.000 1.049 13 K CA 1.650 57.935 56.287 -0.003 0.000 0.931 13 K CB -0.116 32.358 32.500 -0.043 0.000 0.714 13 K HN 0.309 nan 8.250 nan 0.000 0.440 14 K N 0.529 120.937 120.400 0.013 0.000 2.057 14 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 14 K C 2.103 178.721 176.600 0.029 0.000 1.050 14 K CA 1.086 57.381 56.287 0.013 0.000 0.935 14 K CB -0.093 32.408 32.500 0.003 0.000 0.715 14 K HN -0.072 nan 8.250 nan 0.000 0.439 15 V N 1.797 121.740 119.914 0.048 0.000 2.295 15 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 15 V C 2.236 178.387 176.094 0.096 0.000 1.049 15 V CA 1.431 63.772 62.300 0.068 0.000 1.024 15 V CB -0.365 31.517 31.823 0.097 0.000 0.648 15 V HN 0.300 nan 8.190 nan 0.000 0.447 16 L N -0.185 121.106 121.223 0.112 0.000 2.083 16 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 16 L C 2.668 179.590 176.870 0.087 0.000 1.083 16 L CA 1.789 56.700 54.840 0.118 0.000 0.752 16 L CB -1.359 40.765 42.059 0.109 0.000 0.899 16 L HN 0.405 nan 8.230 nan 0.000 0.433 17 E N -0.079 120.158 120.200 0.062 0.000 2.204 17 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 17 E C 2.156 178.799 176.600 0.072 0.000 0.990 17 E CA 1.169 57.601 56.400 0.053 0.000 0.821 17 E CB -0.103 29.615 29.700 0.031 0.000 0.750 17 E HN 0.413 nan 8.360 nan 0.000 0.477 18 A N -0.049 122.819 122.820 0.081 0.000 2.119 18 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 18 A C 2.082 179.780 177.584 0.191 0.000 1.153 18 A CA 0.647 52.757 52.037 0.122 0.000 0.692 18 A CB -0.104 18.956 19.000 0.100 0.000 0.799 18 A HN 0.187 nan 8.150 nan 0.000 0.458 19 L N -1.330 119.981 121.223 0.146 0.000 2.609 19 L HA 0.061 4.400 4.340 -0.001 0.000 0.230 19 L C 2.280 179.217 176.870 0.111 0.000 1.064 19 L CA 0.791 55.720 54.840 0.148 0.000 0.873 19 L CB -0.024 42.110 42.059 0.125 0.000 1.139 19 L HN 0.465 nan 8.230 nan 0.000 0.490 20 K N -0.354 120.101 120.400 0.091 0.000 2.211 20 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 20 K C 0.882 177.494 176.600 0.021 0.000 1.050 20 K CA 1.489 57.813 56.287 0.061 0.000 0.945 20 K CB -0.041 32.493 32.500 0.056 0.000 0.732 20 K HN 0.129 nan 8.250 nan 0.000 0.451 21 D N 0.877 121.284 120.400 0.012 0.000 2.183 21 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 21 D C 1.806 177.925 176.300 -0.301 0.000 0.962 21 D CA 0.613 54.572 54.000 -0.068 0.000 0.849 21 D CB 0.045 40.881 40.800 0.061 0.000 0.978 21 D HN 0.172 nan 8.370 nan 0.000 0.488 22 L N -0.032 121.042 121.223 -0.250 0.000 2.162 22 L HA 0.236 4.575 4.340 -0.001 0.000 0.205 22 L C 0.351 177.164 176.870 -0.095 0.000 1.086 22 L CA 1.050 55.708 54.840 -0.304 0.000 0.778 22 L CB 0.289 42.366 42.059 0.029 0.000 0.928 22 L HN -0.172 nan 8.230 nan 0.000 0.446 23 I N -0.867 119.697 120.570 -0.011 0.000 2.619 23 I HA 0.232 4.401 4.170 -0.001 0.000 0.292 23 I C 0.132 176.273 176.117 0.039 0.000 1.100 23 I CA -0.352 60.970 61.300 0.036 0.000 1.043 23 I CB 1.956 40.000 38.000 0.074 0.000 1.239 23 I HN -0.160 nan 8.210 nan 0.000 0.420 24 N N 2.474 121.199 118.700 0.042 0.000 2.407 24 N HA 0.082 4.821 4.740 -0.001 0.000 0.182 24 N C -0.809 174.740 175.510 0.064 0.000 1.079 24 N CA 0.277 53.353 53.050 0.042 0.000 0.882 24 N CB 0.669 39.172 38.487 0.027 0.000 1.106 24 N HN 0.624 nan 8.380 nan 0.000 0.461 25 E N -0.218 120.028 120.200 0.077 0.000 2.343 25 E HA 0.710 5.059 4.350 -0.001 0.000 0.278 25 E C -1.540 175.129 176.600 0.114 0.000 0.910 25 E CA -1.195 55.263 56.400 0.095 0.000 0.757 25 E CB 2.053 31.797 29.700 0.073 0.000 1.218 25 E HN -0.054 nan 8.360 nan 0.000 0.435 26 A N 0.796 123.714 122.820 0.162 0.000 2.594 26 A HA 0.537 4.856 4.320 -0.001 0.000 0.295 26 A C -1.217 176.500 177.584 0.221 0.000 1.071 26 A CA -0.736 51.397 52.037 0.159 0.000 0.685 26 A CB 1.671 20.762 19.000 0.153 0.000 1.285 26 A HN 0.734 nan 8.150 nan 0.000 0.405 27 C N 1.271 120.644 119.300 0.122 0.000 2.435 27 C HA 0.655 5.115 4.460 -0.001 0.000 0.375 27 C C -0.895 174.153 174.990 0.097 0.000 1.281 27 C CA -0.221 58.875 59.018 0.130 0.000 1.963 27 C CB -0.999 26.768 27.740 0.045 0.000 2.490 27 C HN 0.596 nan 8.230 nan 0.000 0.557 28 W N 4.969 126.256 121.300 -0.021 0.000 2.288 28 W HA 0.337 4.996 4.660 -0.002 0.000 0.325 28 W C -0.281 176.197 176.519 -0.068 0.000 1.019 28 W CA -0.322 57.000 57.345 -0.039 0.000 1.403 28 W CB 0.505 29.939 29.460 -0.043 0.000 1.226 28 W HN 0.640 nan 8.180 nan 0.000 0.391 29 D N 3.760 124.157 120.400 -0.005 0.000 2.365 29 D HA 0.210 4.849 4.640 -0.001 0.000 0.237 29 D C -0.078 176.199 176.300 -0.038 0.000 1.190 29 D CA 0.013 54.000 54.000 -0.021 0.000 0.867 29 D CB 0.617 41.391 40.800 -0.043 0.000 1.050 29 D HN -0.037 nan 8.370 nan 0.000 0.491 30 I N 1.944 122.470 120.570 -0.074 0.000 2.359 30 I HA 0.429 4.598 4.170 -0.001 0.000 0.294 30 I C 0.693 176.768 176.117 -0.070 0.000 0.987 30 I CA -0.728 60.482 61.300 -0.149 0.000 1.225 30 I CB 0.740 38.452 38.000 -0.479 0.000 1.366 30 I HN 0.316 nan 8.210 nan 0.000 0.466 31 S N 2.801 118.512 115.700 0.019 0.000 2.720 31 S HA 0.424 4.893 4.470 -0.001 0.000 0.287 31 S C 0.645 175.359 174.600 0.190 0.000 1.168 31 S CA 0.045 58.283 58.200 0.064 0.000 0.832 31 S CB 1.477 64.694 63.200 0.029 0.000 1.166 31 S HN 0.570 nan 8.310 nan 0.000 0.493 32 S N 0.426 116.221 115.700 0.159 0.000 2.489 32 S HA -0.023 4.446 4.470 -0.001 0.000 0.228 32 S C 1.685 176.340 174.600 0.091 0.000 0.995 32 S CA 0.960 59.294 58.200 0.224 0.000 0.934 32 S CB -0.713 62.571 63.200 0.139 0.000 0.771 32 S HN 1.197 nan 8.310 nan 0.000 0.522 33 S N 0.502 116.209 115.700 0.011 0.000 2.524 33 S HA 0.557 5.026 4.470 -0.001 0.000 0.216 33 S C 1.003 175.505 174.600 -0.163 0.000 0.987 33 S CA 0.381 58.535 58.200 -0.078 0.000 0.909 33 S CB -0.072 63.103 63.200 -0.042 0.000 0.781 33 S HN 1.145 nan 8.310 nan 0.000 0.521 34 G N 0.044 108.772 108.800 -0.120 0.000 2.291 34 G HA2 0.212 4.171 3.960 -0.001 0.000 0.249 34 G HA3 0.212 4.171 3.960 -0.001 0.000 0.249 34 G C -1.571 173.361 174.900 0.054 0.000 1.340 34 G CA -0.333 44.686 45.100 -0.135 0.000 1.017 34 G HN 0.607 nan 8.290 nan 0.000 0.470 35 V N 1.990 121.962 119.914 0.096 0.000 2.398 35 V HA 0.646 4.765 4.120 -0.001 0.000 0.286 35 V C -0.629 175.434 176.094 -0.051 0.000 1.026 35 V CA -0.871 61.474 62.300 0.075 0.000 0.868 35 V CB 1.527 33.490 31.823 0.234 0.000 0.982 35 V HN 0.580 nan 8.190 nan 0.000 0.443 36 N N 4.740 123.362 118.700 -0.130 0.000 2.549 36 N HA 0.451 5.191 4.740 -0.001 0.000 0.281 36 N C -1.206 174.136 175.510 -0.280 0.000 1.084 36 N CA -0.307 52.642 53.050 -0.168 0.000 0.862 36 N CB 2.614 41.042 38.487 -0.098 0.000 1.333 36 N HN 0.649 nan 8.380 nan 0.000 0.523 37 L N 1.292 122.279 121.223 -0.393 0.000 2.331 37 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 37 L C -0.766 175.950 176.870 -0.257 0.000 1.022 37 L CA -0.391 54.163 54.840 -0.477 0.000 0.812 37 L CB 1.751 43.314 42.059 -0.826 0.000 1.257 37 L HN 0.422 nan 8.230 nan 0.000 0.435 38 Q N 3.182 122.870 119.800 -0.186 0.000 2.334 38 Q HA 0.379 4.718 4.340 -0.001 0.000 0.249 38 Q C -1.874 174.088 176.000 -0.062 0.000 0.909 38 Q CA -0.244 55.495 55.803 -0.106 0.000 0.823 38 Q CB 2.037 30.724 28.738 -0.084 0.000 1.353 38 Q HN 0.701 nan 8.270 nan 0.000 0.433 39 S N 3.355 119.033 115.700 -0.036 0.000 2.537 39 S HA 0.617 5.086 4.470 -0.001 0.000 0.270 39 S C -1.015 173.610 174.600 0.043 0.000 1.142 39 S CA -0.565 57.640 58.200 0.008 0.000 0.870 39 S CB 1.403 64.616 63.200 0.022 0.000 1.112 39 S HN 0.641 nan 8.310 nan 0.000 0.466 40 M N 3.475 123.116 119.600 0.068 0.000 2.274 40 M HA 0.272 4.751 4.480 -0.001 0.000 0.344 40 M C 0.167 176.542 176.300 0.125 0.000 1.161 40 M CA -0.611 54.757 55.300 0.113 0.000 1.126 40 M CB 0.704 33.394 32.600 0.149 0.000 1.522 40 M HN 0.774 nan 8.290 nan 0.000 0.461 41 D N 1.373 121.857 120.400 0.140 0.000 2.357 41 D HA 0.018 4.658 4.640 -0.001 0.000 0.242 41 D C -0.448 175.882 176.300 0.051 0.000 1.153 41 D CA -0.330 53.739 54.000 0.116 0.000 0.918 41 D CB 0.630 41.550 40.800 0.200 0.000 1.181 41 D HN 0.568 nan 8.370 nan 0.000 0.435 42 S N 0.198 115.899 115.700 0.003 0.000 4.051 42 S HA 0.267 4.736 4.470 -0.001 0.000 0.215 42 S C 0.285 174.773 174.600 -0.187 0.000 1.289 42 S CA -0.363 57.788 58.200 -0.082 0.000 0.907 42 S CB -0.878 62.304 63.200 -0.031 0.000 1.603 42 S HN 0.585 nan 8.310 nan 0.000 0.453 43 S N 0.011 115.465 115.700 -0.409 0.000 3.446 43 S HA 0.023 4.492 4.470 -0.001 0.000 0.129 43 S C 0.113 174.535 174.600 -0.298 0.000 0.819 43 S CA -0.226 57.741 58.200 -0.388 0.000 1.474 43 S CB -1.159 62.035 63.200 -0.010 0.000 1.037 43 S HN 0.781 nan 8.310 nan 0.000 0.680 44 H N -0.017 119.102 119.070 0.080 0.000 2.903 44 H HA -0.129 4.426 4.556 -0.001 0.000 0.285 44 H C 0.725 176.060 175.328 0.012 0.000 1.231 44 H CA 0.448 56.523 56.048 0.044 0.000 1.135 44 H CB -2.104 27.682 29.762 0.041 0.000 1.328 44 H HN 0.368 nan 8.280 nan 0.000 0.388 45 V N -0.894 119.028 119.914 0.013 0.000 3.263 45 V HA 0.063 4.182 4.120 -0.001 0.000 0.248 45 V C 1.236 177.267 176.094 -0.105 0.000 1.145 45 V CA 1.167 63.393 62.300 -0.123 0.000 1.107 45 V CB 0.957 32.529 31.823 -0.418 0.000 0.797 45 V HN 0.541 nan 8.190 nan 0.000 0.467 46 S N -0.113 115.561 115.700 -0.043 0.000 2.599 46 S HA 0.819 5.288 4.470 -0.001 0.000 0.287 46 S C -1.263 173.442 174.600 0.174 0.000 1.105 46 S CA -0.619 57.661 58.200 0.134 0.000 0.899 46 S CB 2.749 66.136 63.200 0.312 0.000 1.100 46 S HN 0.148 nan 8.310 nan 0.000 0.482 47 L N 1.776 123.123 121.223 0.206 0.000 2.436 47 L HA 0.766 5.105 4.340 -0.001 0.000 0.268 47 L C -1.622 175.341 176.870 0.156 0.000 0.974 47 L CA -0.536 54.388 54.840 0.141 0.000 0.826 47 L CB 2.032 44.117 42.059 0.043 0.000 1.291 47 L HN 0.731 nan 8.230 nan 0.000 0.406 48 V N 3.810 123.756 119.914 0.053 0.000 2.547 48 V HA 0.583 4.703 4.120 -0.001 0.000 0.299 48 V C -0.592 175.452 176.094 -0.082 0.000 1.040 48 V CA -0.551 61.689 62.300 -0.099 0.000 0.913 48 V CB 1.625 33.343 31.823 -0.176 0.000 0.992 48 V HN 0.742 nan 8.190 nan 0.000 0.449 49 Q N 3.638 123.369 119.800 -0.114 0.000 2.294 49 Q HA 0.467 4.806 4.340 -0.001 0.000 0.264 49 Q C -2.073 173.879 176.000 -0.081 0.000 0.992 49 Q CA -0.624 55.142 55.803 -0.062 0.000 0.747 49 Q CB 2.186 30.960 28.738 0.060 0.000 1.262 49 Q HN 0.718 nan 8.270 nan 0.000 0.452 50 L N 3.057 124.215 121.223 -0.109 0.000 2.317 50 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 50 L C -1.202 175.622 176.870 -0.077 0.000 1.024 50 L CA 0.221 55.008 54.840 -0.089 0.000 0.810 50 L CB 2.196 44.136 42.059 -0.198 0.000 1.240 50 L HN 0.477 nan 8.230 nan 0.000 0.427 51 T N 6.409 120.939 114.554 -0.039 0.000 2.881 51 T HA 0.557 4.906 4.350 -0.001 0.000 0.291 51 T C -0.782 173.841 174.700 -0.129 0.000 0.990 51 T CA -0.277 61.730 62.100 -0.156 0.000 0.976 51 T CB 0.869 69.513 68.868 -0.373 0.000 0.970 51 T HN 0.462 nan 8.240 nan 0.000 0.438 52 L N 3.636 124.840 121.223 -0.032 0.000 2.342 52 L HA 0.539 4.878 4.340 -0.001 0.000 0.276 52 L C 0.393 177.337 176.870 0.122 0.000 0.997 52 L CA -0.879 54.000 54.840 0.066 0.000 0.838 52 L CB 1.665 43.870 42.059 0.243 0.000 1.224 52 L HN 0.363 nan 8.230 nan 0.000 0.416 53 R N 0.688 121.203 120.500 0.025 0.000 2.490 53 R HA 0.162 4.502 4.340 -0.001 0.000 0.278 53 R C 1.294 177.623 176.300 0.048 0.000 1.069 53 R CA -0.037 56.051 56.100 -0.019 0.000 1.080 53 R CB 1.375 31.637 30.300 -0.063 0.000 1.030 53 R HN 0.762 nan 8.270 nan 0.000 0.491 54 S N 1.546 117.121 115.700 -0.209 0.000 2.383 54 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 54 S C 1.189 175.771 174.600 -0.030 0.000 1.030 54 S CA 1.252 59.141 58.200 -0.518 0.000 1.002 54 S CB -0.168 62.494 63.200 -0.897 0.000 0.829 54 S HN 0.622 nan 8.310 nan 0.000 0.467 55 E N 1.645 121.832 120.200 -0.021 0.000 2.347 55 E HA 0.125 4.474 4.350 -0.001 0.000 0.196 55 E C 2.064 178.686 176.600 0.038 0.000 1.008 55 E CA 0.658 57.073 56.400 0.025 0.000 0.852 55 E CB -0.701 28.995 29.700 -0.006 0.000 0.783 55 E HN 0.679 nan 8.360 nan 0.000 0.505 56 G N 0.148 108.958 108.800 0.017 0.000 2.484 56 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 56 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 56 G C 0.153 174.939 174.900 -0.189 0.000 1.130 56 G CA -0.036 45.001 45.100 -0.105 0.000 0.784 56 G HN 0.059 nan 8.290 nan 0.000 0.543 57 F N 0.280 120.266 119.950 0.059 0.000 2.382 57 F HA 0.333 4.860 4.527 -0.001 0.000 0.331 57 F C 1.288 177.140 175.800 0.088 0.000 1.121 57 F CA -0.723 57.346 58.000 0.115 0.000 1.183 57 F CB 1.039 40.182 39.000 0.239 0.000 1.207 57 F HN -0.095 nan 8.300 nan 0.000 0.555 58 D N -0.143 120.399 120.400 0.236 0.000 2.117 58 D HA -0.038 4.601 4.640 -0.001 0.000 0.198 58 D C 0.017 176.419 176.300 0.170 0.000 0.982 58 D CA 1.492 55.587 54.000 0.158 0.000 0.828 58 D CB 0.186 41.053 40.800 0.112 0.000 0.967 58 D HN 0.449 nan 8.370 nan 0.000 0.464 59 T N -1.456 113.224 114.554 0.211 0.000 2.909 59 T HA 0.466 4.815 4.350 -0.001 0.000 0.299 59 T C -1.405 173.419 174.700 0.206 0.000 1.073 59 T CA -0.653 61.541 62.100 0.157 0.000 0.999 59 T CB 2.127 71.034 68.868 0.065 0.000 1.098 59 T HN -0.056 nan 8.240 nan 0.000 0.477 60 Y N 1.394 121.704 120.300 0.016 0.000 2.442 60 Y HA 0.626 5.175 4.550 -0.002 0.000 0.330 60 Y C -0.868 175.019 175.900 -0.022 0.000 1.100 60 Y CA -0.839 57.236 58.100 -0.041 0.000 1.034 60 Y CB 1.362 39.828 38.460 0.010 0.000 1.285 60 Y HN 0.628 nan 8.280 nan 0.000 0.440 61 R N 5.397 125.693 120.500 -0.339 0.000 2.548 61 R HA 0.634 4.973 4.340 -0.001 0.000 0.280 61 R C -2.306 173.887 176.300 -0.178 0.000 1.061 61 R CA -0.426 55.595 56.100 -0.131 0.000 0.915 61 R CB 1.397 31.638 30.300 -0.099 0.000 1.210 61 R HN 0.813 nan 8.270 nan 0.000 0.442 62 C N 4.632 123.951 119.300 0.032 0.000 2.407 62 C HA 0.308 4.767 4.460 -0.001 0.000 0.328 62 C C 0.595 175.632 174.990 0.079 0.000 1.137 62 C CA -0.605 58.472 59.018 0.098 0.000 1.390 62 C CB 0.443 28.285 27.740 0.170 0.000 1.989 62 C HN 0.904 nan 8.230 nan 0.000 0.432 63 D N 1.989 122.420 120.400 0.052 0.000 2.351 63 D HA -0.017 4.622 4.640 -0.001 0.000 0.216 63 D C 0.823 177.143 176.300 0.034 0.000 0.968 63 D CA 1.277 55.298 54.000 0.037 0.000 0.899 63 D CB 0.109 40.923 40.800 0.023 0.000 0.907 63 D HN 0.673 nan 8.370 nan 0.000 0.514 64 R N -0.224 120.298 120.500 0.037 0.000 3.008 64 R HA 0.102 4.441 4.340 -0.001 0.000 0.284 64 R C -1.313 174.993 176.300 0.011 0.000 1.187 64 R CA -0.595 55.519 56.100 0.022 0.000 1.139 64 R CB 0.214 30.525 30.300 0.019 0.000 1.273 64 R HN -0.163 nan 8.270 nan 0.000 0.410 65 N N 3.016 121.721 118.700 0.009 0.000 2.294 65 N HA 0.071 4.810 4.740 -0.001 0.000 0.248 65 N C -1.057 174.445 175.510 -0.014 0.000 1.242 65 N CA 0.837 53.884 53.050 -0.005 0.000 0.848 65 N CB 0.478 38.965 38.487 -0.000 0.000 1.084 65 N HN 0.473 nan 8.380 nan 0.000 0.457 66 L N 1.043 122.249 121.223 -0.029 0.000 2.505 66 L HA 0.541 4.880 4.340 -0.001 0.000 0.259 66 L C -1.173 175.687 176.870 -0.016 0.000 0.952 66 L CA -0.996 53.827 54.840 -0.027 0.000 0.840 66 L CB 2.000 44.025 42.059 -0.056 0.000 1.358 66 L HN 0.671 nan 8.230 nan 0.000 0.409 67 A N 4.146 126.969 122.820 0.004 0.000 2.923 67 A HA 0.572 4.891 4.320 -0.001 0.000 0.343 67 A C -0.234 177.379 177.584 0.048 0.000 1.199 67 A CA -0.481 51.572 52.037 0.026 0.000 0.878 67 A CB 0.064 19.075 19.000 0.019 0.000 1.104 67 A HN 0.677 nan 8.150 nan 0.000 0.483 68 M N 2.121 121.763 119.600 0.071 0.000 2.292 68 M HA 0.220 4.699 4.480 -0.001 0.000 0.342 68 M C 0.991 177.362 176.300 0.119 0.000 1.538 68 M CA 0.164 55.506 55.300 0.070 0.000 1.163 68 M CB 0.581 33.203 32.600 0.037 0.000 1.823 68 M HN 0.631 nan 8.290 nan 0.000 0.462 69 G N 3.381 112.229 108.800 0.079 0.000 2.343 69 G HA2 0.417 4.376 3.960 -0.001 0.000 0.254 69 G HA3 0.417 4.376 3.960 -0.001 0.000 0.254 69 G C -0.509 174.433 174.900 0.071 0.000 1.277 69 G CA -0.370 44.784 45.100 0.091 0.000 0.909 69 G HN 0.571 nan 8.290 nan 0.000 0.502 70 V N 3.834 123.816 119.914 0.114 0.000 2.638 70 V HA 0.246 4.365 4.120 -0.001 0.000 0.306 70 V C -0.051 176.085 176.094 0.071 0.000 1.052 70 V CA -1.429 60.891 62.300 0.032 0.000 0.885 70 V CB 1.905 33.645 31.823 -0.137 0.000 0.999 70 V HN 0.786 nan 8.190 nan 0.000 0.424 71 N N 3.911 122.629 118.700 0.030 0.000 2.405 71 N HA 0.200 4.940 4.740 -0.001 0.000 0.260 71 N C 0.771 176.306 175.510 0.042 0.000 1.152 71 N CA 0.007 53.081 53.050 0.039 0.000 0.948 71 N CB 1.183 39.682 38.487 0.020 0.000 1.111 71 N HN 0.694 nan 8.380 nan 0.000 0.485 72 L N 2.490 123.761 121.223 0.080 0.000 2.313 72 L HA -0.073 4.266 4.340 -0.001 0.000 0.214 72 L C 1.927 178.832 176.870 0.058 0.000 1.119 72 L CA 0.696 55.594 54.840 0.095 0.000 0.809 72 L CB -0.277 41.868 42.059 0.142 0.000 0.933 72 L HN 0.496 nan 8.230 nan 0.000 0.449 73 T N -1.073 113.506 114.554 0.042 0.000 2.746 73 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 73 T C 2.097 176.806 174.700 0.015 0.000 1.039 73 T CA 1.715 63.831 62.100 0.027 0.000 1.142 73 T CB -0.090 68.791 68.868 0.021 0.000 0.866 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 S N 0.935 116.640 115.700 0.009 0.000 2.395 74 S HA 0.151 4.620 4.470 -0.001 0.000 0.225 74 S C 2.005 176.594 174.600 -0.019 0.000 1.027 74 S CA 0.585 58.782 58.200 -0.005 0.000 0.965 74 S CB -0.312 62.885 63.200 -0.006 0.000 0.812 74 S HN 0.413 nan 8.310 nan 0.000 0.482 75 M N 2.265 121.853 119.600 -0.019 0.000 2.175 75 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 75 M C 2.159 178.457 176.300 -0.004 0.000 1.063 75 M CA 1.625 56.906 55.300 -0.031 0.000 1.119 75 M CB -0.338 32.225 32.600 -0.063 0.000 1.377 75 M HN 0.435 nan 8.290 nan 0.000 0.415 76 S N 0.236 115.945 115.700 0.015 0.000 2.368 76 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 76 S C 1.805 176.399 174.600 -0.009 0.000 1.030 76 S CA 1.178 59.388 58.200 0.017 0.000 0.999 76 S CB -0.623 62.596 63.200 0.031 0.000 0.844 76 S HN 0.524 nan 8.310 nan 0.000 0.459 77 K N 1.005 121.394 120.400 -0.018 0.000 2.044 77 K HA -0.051 4.268 4.320 -0.001 0.000 0.210 77 K C 2.089 178.637 176.600 -0.087 0.000 1.049 77 K CA 1.868 58.131 56.287 -0.039 0.000 0.927 77 K CB -0.509 31.973 32.500 -0.030 0.000 0.713 77 K HN 0.423 nan 8.250 nan 0.000 0.443 78 I N 0.791 121.296 120.570 -0.108 0.000 2.353 78 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 78 I C 2.116 178.186 176.117 -0.078 0.000 1.119 78 I CA 0.841 62.002 61.300 -0.232 0.000 1.417 78 I CB -0.001 37.881 38.000 -0.197 0.000 1.078 78 I HN 0.096 nan 8.210 nan 0.000 0.421 79 L N 0.111 121.329 121.223 -0.009 0.000 2.291 79 L HA -0.164 4.176 4.340 -0.001 0.000 0.214 79 L C 2.338 179.128 176.870 -0.133 0.000 1.120 79 L CA 0.854 55.674 54.840 -0.032 0.000 0.799 79 L CB -0.249 41.810 42.059 0.000 0.000 0.925 79 L HN 0.063 nan 8.230 nan 0.000 0.446 80 K N -0.335 120.010 120.400 -0.091 0.000 2.057 80 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 80 K C 1.883 178.421 176.600 -0.103 0.000 1.049 80 K CA 1.359 57.595 56.287 -0.084 0.000 0.931 80 K CB -0.603 31.866 32.500 -0.052 0.000 0.714 80 K HN 0.309 nan 8.250 nan 0.000 0.440 81 C N 0.734 119.972 119.300 -0.104 0.000 2.460 81 C HA 0.208 4.667 4.460 -0.001 0.000 0.291 81 C C 1.031 175.968 174.990 -0.087 0.000 1.493 81 C CA -0.367 58.630 59.018 -0.036 0.000 1.748 81 C CB -1.955 25.738 27.740 -0.078 0.000 1.656 81 C HN 0.348 nan 8.230 nan 0.000 0.576 82 A N 0.577 123.142 122.820 -0.424 0.000 2.306 82 A HA 0.615 4.934 4.320 -0.001 0.000 0.314 82 A C 0.674 178.048 177.584 -0.351 0.000 1.164 82 A CA 0.171 51.723 52.037 -0.809 0.000 0.822 82 A CB 0.228 18.408 19.000 -1.368 0.000 1.130 82 A HN 0.447 nan 8.150 nan 0.000 0.496 83 G N 0.468 109.126 108.800 -0.237 0.000 2.594 83 G HA2 0.231 4.190 3.960 -0.001 0.000 0.243 83 G HA3 0.231 4.190 3.960 -0.001 0.000 0.243 83 G C 0.572 175.398 174.900 -0.123 0.000 1.229 83 G CA -0.357 44.672 45.100 -0.118 0.000 0.843 83 G HN 0.722 nan 8.290 nan 0.000 0.578 84 N N -0.029 118.626 118.700 -0.076 0.000 2.205 84 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 84 N C 1.518 177.000 175.510 -0.046 0.000 1.015 84 N CA 1.049 54.064 53.050 -0.060 0.000 0.862 84 N CB 0.229 38.693 38.487 -0.038 0.000 0.986 84 N HN 0.712 nan 8.380 nan 0.000 0.429 85 E N 0.072 120.251 120.200 -0.035 0.000 2.603 85 E HA 0.073 4.422 4.350 -0.001 0.000 0.211 85 E C -0.787 175.808 176.600 -0.008 0.000 0.995 85 E CA -0.316 56.073 56.400 -0.018 0.000 0.990 85 E CB 0.455 30.151 29.700 -0.008 0.000 1.036 85 E HN 0.223 nan 8.360 nan 0.000 0.475 86 D N 1.123 121.510 120.400 -0.021 0.000 2.443 86 D HA 0.012 4.651 4.640 -0.001 0.000 0.239 86 D C 0.086 176.407 176.300 0.035 0.000 1.136 86 D CA 0.174 54.180 54.000 0.009 0.000 0.879 86 D CB 0.708 41.495 40.800 -0.022 0.000 1.195 86 D HN -0.070 nan 8.370 nan 0.000 0.443 87 I N 2.601 123.213 120.570 0.072 0.000 2.471 87 I HA 0.103 4.272 4.170 -0.001 0.000 0.286 87 I C 0.525 176.740 176.117 0.163 0.000 1.079 87 I CA -0.187 61.169 61.300 0.094 0.000 1.398 87 I CB -0.184 37.864 38.000 0.080 0.000 1.403 87 I HN 0.179 nan 8.210 nan 0.000 0.530 88 I N 6.066 126.742 120.570 0.177 0.000 2.354 88 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 88 I C -0.113 176.125 176.117 0.202 0.000 0.989 88 I CA -0.338 61.129 61.300 0.279 0.000 1.188 88 I CB 1.371 39.529 38.000 0.263 0.000 1.342 88 I HN 0.465 nan 8.210 nan 0.000 0.457 89 T N 7.194 121.839 114.554 0.152 0.000 2.786 89 T HA 0.546 4.896 4.350 -0.001 0.000 0.283 89 T C -0.153 174.539 174.700 -0.013 0.000 0.992 89 T CA -0.505 61.622 62.100 0.044 0.000 0.954 89 T CB 1.224 70.084 68.868 -0.014 0.000 0.934 89 T HN 0.275 nan 8.240 nan 0.000 0.440 90 L N 3.311 124.495 121.223 -0.065 0.000 2.325 90 L HA 0.715 5.054 4.340 -0.001 0.000 0.279 90 L C 0.453 177.135 176.870 -0.314 0.000 1.054 90 L CA -0.856 53.925 54.840 -0.099 0.000 0.804 90 L CB 1.154 43.242 42.059 0.047 0.000 1.200 90 L HN 0.383 nan 8.230 nan 0.000 0.436 91 R N 1.941 122.327 120.500 -0.190 0.000 2.566 91 R HA 0.726 5.066 4.340 -0.001 0.000 0.271 91 R C -1.957 174.320 176.300 -0.040 0.000 1.071 91 R CA -0.524 55.447 56.100 -0.216 0.000 0.915 91 R CB 2.300 32.492 30.300 -0.181 0.000 1.228 91 R HN 0.763 nan 8.270 nan 0.000 0.449 92 A N 3.858 126.689 122.820 0.019 0.000 2.385 92 A HA 0.378 4.697 4.320 -0.001 0.000 0.290 92 A C -0.448 177.151 177.584 0.025 0.000 1.094 92 A CA -0.739 51.333 52.037 0.058 0.000 0.729 92 A CB 1.370 20.455 19.000 0.141 0.000 1.194 92 A HN 0.688 nan 8.150 nan 0.000 0.442 93 E N 1.152 121.349 120.200 -0.005 0.000 2.451 93 E HA 0.032 4.381 4.350 -0.001 0.000 0.256 93 E C -0.125 176.480 176.600 0.008 0.000 1.294 93 E CA 0.385 56.782 56.400 -0.006 0.000 1.005 93 E CB 0.697 30.387 29.700 -0.017 0.000 0.990 93 E HN 0.746 nan 8.360 nan 0.000 0.505 94 D N -0.241 120.162 120.400 0.004 0.000 2.454 94 D HA -0.048 4.591 4.640 -0.001 0.000 0.247 94 D C 1.200 177.502 176.300 0.005 0.000 1.143 94 D CA 0.598 54.602 54.000 0.008 0.000 0.972 94 D CB -0.007 40.796 40.800 0.005 0.000 1.070 94 D HN 0.287 nan 8.370 nan 0.000 0.433 95 N N 0.303 119.004 118.700 0.001 0.000 2.521 95 N HA 0.168 4.908 4.740 -0.001 0.000 0.188 95 N C -0.383 175.126 175.510 -0.002 0.000 1.146 95 N CA 0.052 53.102 53.050 -0.000 0.000 0.893 95 N CB 0.228 38.714 38.487 -0.001 0.000 0.975 95 N HN 0.082 nan 8.380 nan 0.000 0.451 96 A N 0.675 123.493 122.820 -0.003 0.000 2.454 96 A HA 0.103 4.422 4.320 -0.001 0.000 0.260 96 A C -0.327 177.256 177.584 -0.002 0.000 1.106 96 A CA -0.154 51.880 52.037 -0.005 0.000 0.780 96 A CB 0.220 19.215 19.000 -0.009 0.000 1.044 96 A HN 0.141 nan 8.150 nan 0.000 0.498 97 D N 3.195 123.593 120.400 -0.003 0.000 2.639 97 D HA 0.227 4.866 4.640 -0.001 0.000 0.233 97 D C -0.276 176.019 176.300 -0.008 0.000 1.161 97 D CA 0.397 54.396 54.000 -0.003 0.000 1.003 97 D CB 0.340 41.140 40.800 -0.001 0.000 1.034 97 D HN 0.601 nan 8.370 nan 0.000 0.514 98 T N -1.339 113.209 114.554 -0.010 0.000 2.916 98 T HA 0.434 4.783 4.350 -0.001 0.000 0.298 98 T C -0.398 174.292 174.700 -0.018 0.000 1.031 98 T CA -0.922 61.168 62.100 -0.017 0.000 0.993 98 T CB 2.258 71.114 68.868 -0.020 0.000 1.045 98 T HN -0.000 nan 8.240 nan 0.000 0.454 99 L N 3.039 124.243 121.223 -0.032 0.000 2.265 99 L HA 0.749 5.088 4.340 -0.001 0.000 0.288 99 L C 0.249 177.093 176.870 -0.043 0.000 1.058 99 L CA -0.245 54.573 54.840 -0.036 0.000 0.809 99 L CB 0.263 42.273 42.059 -0.082 0.000 1.179 99 L HN 1.026 nan 8.230 nan 0.000 0.429 100 A N 5.606 128.399 122.820 -0.046 0.000 2.304 100 A HA 0.762 5.082 4.320 -0.001 0.000 0.301 100 A C -1.160 176.373 177.584 -0.084 0.000 1.132 100 A CA -0.441 51.555 52.037 -0.068 0.000 0.819 100 A CB 0.509 19.460 19.000 -0.082 0.000 1.094 100 A HN 0.622 nan 8.150 nan 0.000 0.492 101 L N 1.995 123.146 121.223 -0.120 0.000 2.441 101 L HA 0.490 4.829 4.340 -0.001 0.000 0.270 101 L C -0.715 175.912 176.870 -0.404 0.000 0.973 101 L CA -0.215 54.513 54.840 -0.187 0.000 0.842 101 L CB 1.831 43.798 42.059 -0.153 0.000 1.239 101 L HN 0.368 nan 8.230 nan 0.000 0.406 102 V N 3.210 122.954 119.914 -0.283 0.000 2.448 102 V HA 0.534 4.653 4.120 -0.001 0.000 0.295 102 V C -0.802 175.279 176.094 -0.021 0.000 1.025 102 V CA -0.435 61.719 62.300 -0.243 0.000 0.859 102 V CB 1.493 33.251 31.823 -0.109 0.000 0.988 102 V HN 0.357 nan 8.190 nan 0.000 0.431 103 F N 2.434 122.432 119.950 0.080 0.000 2.402 103 F HA 0.545 5.072 4.527 0.000 0.000 0.355 103 F C 0.536 176.364 175.800 0.047 0.000 1.123 103 F CA -1.618 56.427 58.000 0.075 0.000 1.021 103 F CB 1.206 40.276 39.000 0.117 0.000 1.160 103 F HN 0.485 nan 8.300 nan 0.000 0.451 104 E N 2.165 122.490 120.200 0.209 0.000 2.114 104 E HA 0.605 4.954 4.350 -0.001 0.000 0.266 104 E C -0.327 176.331 176.600 0.097 0.000 0.896 104 E CA -0.832 55.638 56.400 0.116 0.000 0.750 104 E CB 1.740 31.484 29.700 0.075 0.000 1.121 104 E HN 0.676 nan 8.360 nan 0.000 0.413 105 A N 4.996 127.867 122.820 0.084 0.000 2.507 105 A HA 0.094 4.413 4.320 -0.001 0.000 0.235 105 A C -1.205 176.403 177.584 0.040 0.000 1.070 105 A CA -0.941 51.130 52.037 0.058 0.000 0.768 105 A CB -0.116 18.915 19.000 0.051 0.000 1.011 105 A HN 0.468 nan 8.150 nan 0.000 0.502 106 P HA -0.129 nan 4.420 nan 0.000 0.216 106 P C -0.081 177.231 177.300 0.020 0.000 1.154 106 P CA 1.430 64.543 63.100 0.022 0.000 0.865 106 P CB -0.144 31.564 31.700 0.015 0.000 0.789 107 N N 0.305 119.017 118.700 0.019 0.000 2.898 107 N HA 0.118 4.858 4.740 -0.001 0.000 0.245 107 N C -0.353 175.167 175.510 0.016 0.000 1.185 107 N CA -0.285 52.775 53.050 0.016 0.000 0.879 107 N CB -0.049 38.445 38.487 0.013 0.000 1.157 107 N HN 0.150 nan 8.380 nan 0.000 0.503 108 Q N 0.572 120.382 119.800 0.017 0.000 1.514 108 Q HA -0.207 4.132 4.340 -0.001 0.000 0.092 108 Q C 0.175 176.184 176.000 0.015 0.000 0.701 108 Q CA 0.684 56.498 55.803 0.018 0.000 1.085 108 Q CB -0.732 28.015 28.738 0.014 0.000 1.390 108 Q HN 0.544 nan 8.270 nan 0.000 0.275 109 E N 1.052 121.263 120.200 0.018 0.000 2.170 109 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 109 E C 0.407 177.017 176.600 0.016 0.000 0.981 109 E CA 0.707 57.117 56.400 0.016 0.000 0.830 109 E CB 0.270 29.980 29.700 0.017 0.000 0.775 109 E HN 0.266 nan 8.360 nan 0.000 0.470 110 K N 0.629 121.043 120.400 0.023 0.000 2.589 110 K HA 0.313 4.632 4.320 -0.001 0.000 0.253 110 K C -1.866 174.757 176.600 0.037 0.000 0.974 110 K CA -0.439 55.864 56.287 0.027 0.000 0.835 110 K CB 1.742 34.264 32.500 0.038 0.000 1.272 110 K HN -0.110 nan 8.250 nan 0.000 0.444 111 V N 2.541 122.466 119.914 0.018 0.000 2.459 111 V HA 0.453 4.572 4.120 -0.001 0.000 0.295 111 V C -0.415 175.667 176.094 -0.019 0.000 1.029 111 V CA -0.781 61.527 62.300 0.014 0.000 0.874 111 V CB 1.739 33.553 31.823 -0.016 0.000 0.985 111 V HN 0.796 nan 8.190 nan 0.000 0.438 112 S N 2.916 118.612 115.700 -0.007 0.000 2.456 112 S HA 0.378 4.847 4.470 -0.001 0.000 0.316 112 S C -0.673 173.734 174.600 -0.323 0.000 1.089 112 S CA -0.490 57.630 58.200 -0.134 0.000 1.101 112 S CB 1.031 64.324 63.200 0.154 0.000 0.995 112 S HN 0.826 nan 8.310 nan 0.000 0.468 113 D N 2.402 122.535 120.400 -0.445 0.000 2.392 113 D HA 0.354 4.994 4.640 -0.001 0.000 0.228 113 D C -1.277 174.681 176.300 -0.570 0.000 1.074 113 D CA -0.250 53.507 54.000 -0.405 0.000 0.838 113 D CB 0.388 41.036 40.800 -0.254 0.000 1.067 113 D HN 0.375 nan 8.370 nan 0.000 0.511 114 Y N 1.349 121.487 120.300 -0.270 0.000 2.487 114 Y HA 0.486 5.035 4.550 -0.001 0.000 0.337 114 Y C 0.472 176.280 175.900 -0.154 0.000 1.076 114 Y CA -0.774 57.209 58.100 -0.196 0.000 1.115 114 Y CB 1.792 40.123 38.460 -0.215 0.000 1.235 114 Y HN 0.175 nan 8.280 nan 0.000 0.468 115 E N 3.345 123.582 120.200 0.061 0.000 2.321 115 E HA 0.558 4.907 4.350 -0.001 0.000 0.278 115 E C -1.305 175.303 176.600 0.013 0.000 0.902 115 E CA -0.912 55.491 56.400 0.005 0.000 0.758 115 E CB 2.630 32.317 29.700 -0.021 0.000 1.213 115 E HN 0.634 nan 8.360 nan 0.000 0.426 116 M N 0.052 119.645 119.600 -0.011 0.000 2.658 116 M HA 0.502 4.981 4.480 -0.001 0.000 0.295 116 M C 0.520 176.807 176.300 -0.022 0.000 1.248 116 M CA -1.008 54.283 55.300 -0.015 0.000 0.843 116 M CB 2.459 35.042 32.600 -0.029 0.000 1.749 116 M HN 0.321 nan 8.290 nan 0.000 0.464 117 K N 0.888 121.279 120.400 -0.015 0.000 1.980 117 K HA -0.065 4.254 4.320 -0.001 0.000 0.223 117 K C -0.008 176.582 176.600 -0.016 0.000 1.052 117 K CA 2.569 58.850 56.287 -0.011 0.000 0.974 117 K CB -0.070 32.428 32.500 -0.004 0.000 0.734 117 K HN 0.691 nan 8.250 nan 0.000 0.447 118 L N -0.289 120.922 121.223 -0.019 0.000 3.266 118 L HA -0.105 4.234 4.340 -0.001 0.000 0.514 118 L C -0.548 176.323 176.870 0.002 0.000 1.298 118 L CA 0.673 55.503 54.840 -0.016 0.000 0.913 118 L CB -1.566 40.481 42.059 -0.019 0.000 1.885 118 L HN 0.436 nan 8.230 nan 0.000 0.735 119 M N -1.006 118.599 119.600 0.009 0.000 2.685 119 M HA 0.290 4.769 4.480 -0.001 0.000 0.316 119 M C 0.404 176.718 176.300 0.024 0.000 1.523 119 M CA 0.150 55.459 55.300 0.016 0.000 1.472 119 M CB -0.284 32.327 32.600 0.018 0.000 1.525 119 M HN 0.413 nan 8.290 nan 0.000 0.471 120 D N 4.084 124.497 120.400 0.021 0.000 2.346 120 D HA 0.283 4.922 4.640 -0.001 0.000 0.267 120 D C -1.323 174.991 176.300 0.023 0.000 1.320 120 D CA -0.054 53.960 54.000 0.024 0.000 0.951 120 D CB 0.525 41.336 40.800 0.018 0.000 1.079 120 D HN 0.571 nan 8.370 nan 0.000 0.509 121 L N 3.449 124.689 121.223 0.029 0.000 2.323 121 L HA 0.417 4.756 4.340 -0.001 0.000 0.265 121 L C -0.718 176.168 176.870 0.025 0.000 1.012 121 L CA -0.888 53.968 54.840 0.027 0.000 0.820 121 L CB 1.926 44.004 42.059 0.032 0.000 1.334 121 L HN 0.280 nan 8.230 nan 0.000 0.427 122 D N 1.002 121.415 120.400 0.021 0.000 2.451 122 D HA 0.332 4.972 4.640 -0.001 0.000 0.254 122 D C -0.006 176.306 176.300 0.020 0.000 1.204 122 D CA 0.705 54.715 54.000 0.017 0.000 0.896 122 D CB 0.646 41.455 40.800 0.015 0.000 1.136 122 D HN 0.305 nan 8.370 nan 0.000 0.499 123 V N 2.351 122.274 119.914 0.016 0.000 3.329 123 V HA 0.518 4.637 4.120 -0.001 0.000 0.308 123 V C -0.869 175.228 176.094 0.006 0.000 1.375 123 V CA -0.487 61.823 62.300 0.017 0.000 1.015 123 V CB 1.873 33.711 31.823 0.025 0.000 1.155 123 V HN 0.560 nan 8.190 nan 0.000 0.479 124 E N 0.126 120.327 120.200 0.003 0.000 2.447 124 E HA 0.729 5.078 4.350 -0.001 0.000 0.251 124 E C -1.597 174.994 176.600 -0.015 0.000 0.910 124 E CA -0.740 55.655 56.400 -0.009 0.000 0.841 124 E CB 1.165 30.857 29.700 -0.012 0.000 1.403 124 E HN 0.370 nan 8.360 nan 0.000 0.400 125 Q N 0.715 120.501 119.800 -0.024 0.000 3.087 125 Q HA 0.107 4.446 4.340 -0.001 0.000 0.202 125 Q C -1.189 174.787 176.000 -0.039 0.000 0.763 125 Q CA 0.073 55.857 55.803 -0.031 0.000 1.023 125 Q CB 1.364 30.087 28.738 -0.025 0.000 1.570 125 Q HN 0.563 nan 8.270 nan 0.000 0.494 126 L N 1.524 122.716 121.223 -0.052 0.000 2.292 126 L HA 0.586 4.926 4.340 -0.001 0.000 0.196 126 L C 1.274 178.102 176.870 -0.070 0.000 1.246 126 L CA 2.789 57.591 54.840 -0.063 0.000 0.864 126 L CB -0.447 41.563 42.059 -0.081 0.000 1.044 126 L HN 0.777 nan 8.230 nan 0.000 0.504 127 G N -0.869 107.873 108.800 -0.095 0.000 3.642 127 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.205 127 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.205 127 G C 0.215 175.036 174.900 -0.130 0.000 1.526 127 G CA -0.101 44.945 45.100 -0.090 0.000 1.097 127 G HN 0.717 nan 8.290 nan 0.000 0.596 128 I N 2.173 122.679 120.570 -0.108 0.000 8.880 128 I HA -0.087 4.082 4.170 -0.001 0.000 0.126 128 I C -1.002 175.078 176.117 -0.061 0.000 1.837 128 I CA 0.495 61.733 61.300 -0.102 0.000 2.080 128 I CB -0.324 37.576 38.000 -0.167 0.000 3.865 128 I HN 0.601 nan 8.210 nan 0.000 0.182 129 P HA 0.200 nan 4.420 nan 0.000 0.275 129 P C -0.498 176.807 177.300 0.007 0.000 1.270 129 P CA -0.325 62.765 63.100 -0.016 0.000 0.791 129 P CB 0.377 32.062 31.700 -0.023 0.000 1.089 130 E N 0.158 120.367 120.200 0.014 0.000 2.376 130 E HA 0.041 4.390 4.350 -0.001 0.000 0.266 130 E C -0.186 176.401 176.600 -0.022 0.000 1.009 130 E CA 0.354 56.772 56.400 0.030 0.000 0.902 130 E CB 0.142 29.860 29.700 0.029 0.000 0.972 130 E HN 0.194 nan 8.360 nan 0.000 0.439 131 Q N 2.437 122.201 119.800 -0.059 0.000 2.297 131 Q HA 0.441 4.780 4.340 -0.001 0.000 0.269 131 Q C -0.676 175.139 176.000 -0.309 0.000 1.051 131 Q CA -1.025 54.618 55.803 -0.266 0.000 0.869 131 Q CB 1.601 30.030 28.738 -0.515 0.000 1.346 131 Q HN 0.390 nan 8.270 nan 0.000 0.457 132 E N 0.648 120.656 120.200 -0.320 0.000 2.151 132 E HA 0.310 4.659 4.350 -0.001 0.000 0.275 132 E C -1.742 174.675 176.600 -0.305 0.000 0.936 132 E CA -0.263 56.020 56.400 -0.196 0.000 0.777 132 E CB 0.740 30.387 29.700 -0.087 0.000 1.108 132 E HN 0.364 nan 8.360 nan 0.000 0.401 133 Y N 2.231 122.533 120.300 0.003 0.000 2.387 133 Y HA 0.218 4.768 4.550 -0.001 0.000 0.330 133 Y C 1.486 177.387 175.900 0.001 0.000 1.133 133 Y CA -0.328 57.774 58.100 0.004 0.000 1.152 133 Y CB 1.976 40.433 38.460 -0.005 0.000 1.215 133 Y HN 0.570 nan 8.280 nan 0.000 0.466 134 S N 0.045 115.837 115.700 0.154 0.000 2.387 134 S HA -0.046 4.423 4.470 -0.001 0.000 0.226 134 S C 0.025 174.671 174.600 0.076 0.000 1.026 134 S CA 0.734 58.986 58.200 0.086 0.000 0.972 134 S CB -0.047 63.196 63.200 0.071 0.000 0.814 134 S HN 0.601 nan 8.310 nan 0.000 0.477 135 C N 0.979 120.333 119.300 0.090 0.000 2.626 135 C HA 0.759 5.218 4.460 -0.001 0.000 0.310 135 C C -0.484 174.508 174.990 0.003 0.000 1.191 135 C CA -0.927 58.112 59.018 0.035 0.000 1.517 135 C CB 1.559 29.305 27.740 0.010 0.000 2.102 135 C HN 0.136 nan 8.230 nan 0.000 0.479 136 V N 3.146 123.042 119.914 -0.030 0.000 2.483 136 V HA 0.531 4.650 4.120 -0.001 0.000 0.297 136 V C -0.529 175.513 176.094 -0.086 0.000 1.027 136 V CA -0.425 61.822 62.300 -0.089 0.000 0.855 136 V CB 1.632 33.409 31.823 -0.077 0.000 0.995 136 V HN 0.671 nan 8.190 nan 0.000 0.424 137 V N 4.794 124.636 119.914 -0.119 0.000 2.417 137 V HA 0.504 4.623 4.120 -0.001 0.000 0.291 137 V C -0.041 175.972 176.094 -0.136 0.000 1.024 137 V CA -0.719 61.521 62.300 -0.101 0.000 0.861 137 V CB 1.781 33.554 31.823 -0.083 0.000 0.985 137 V HN 0.883 nan 8.190 nan 0.000 0.436 138 K N 6.355 126.694 120.400 -0.102 0.000 2.221 138 K HA 0.912 5.232 4.320 -0.001 0.000 0.258 138 K C -0.699 175.856 176.600 -0.075 0.000 0.944 138 K CA -0.614 55.606 56.287 -0.111 0.000 0.823 138 K CB 1.500 33.946 32.500 -0.090 0.000 1.113 138 K HN 0.832 nan 8.250 nan 0.000 0.431 139 M N 1.038 120.587 119.600 -0.085 0.000 2.790 139 M HA 0.456 4.935 4.480 -0.001 0.000 0.272 139 M C -2.904 173.378 176.300 -0.031 0.000 1.168 139 M CA -2.082 53.196 55.300 -0.037 0.000 0.829 139 M CB 1.929 34.526 32.600 -0.005 0.000 1.675 139 M HN 0.218 nan 8.290 nan 0.000 0.505 140 P HA 0.171 nan 4.420 nan 0.000 0.268 140 P C 0.293 177.630 177.300 0.062 0.000 1.204 140 P CA -0.072 63.044 63.100 0.026 0.000 0.768 140 P CB 0.921 32.639 31.700 0.030 0.000 0.842 141 S N 1.875 117.627 115.700 0.087 0.000 2.402 141 S HA -0.096 4.373 4.470 -0.001 0.000 0.229 141 S C 2.116 176.827 174.600 0.185 0.000 1.021 141 S CA 1.229 59.538 58.200 0.182 0.000 0.974 141 S CB -1.477 61.876 63.200 0.255 0.000 0.800 141 S HN 0.538 nan 8.310 nan 0.000 0.484 142 G N 1.305 110.169 108.800 0.107 0.000 2.421 142 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.217 142 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.217 142 G C 1.390 176.313 174.900 0.038 0.000 1.143 142 G CA 0.760 45.898 45.100 0.064 0.000 0.784 142 G HN 0.557 nan 8.290 nan 0.000 0.541 143 E N 0.157 120.385 120.200 0.047 0.000 2.106 143 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 143 E C 1.901 178.507 176.600 0.011 0.000 0.984 143 E CA 0.603 57.014 56.400 0.018 0.000 0.806 143 E CB -0.468 29.250 29.700 0.030 0.000 0.750 143 E HN 0.326 nan 8.360 nan 0.000 0.458 144 F N 0.468 120.362 119.950 -0.094 0.000 2.206 144 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 144 F C 1.976 177.696 175.800 -0.132 0.000 1.090 144 F CA 1.316 59.230 58.000 -0.144 0.000 1.323 144 F CB -0.681 38.276 39.000 -0.071 0.000 1.028 144 F HN 0.104 nan 8.300 nan 0.000 0.492 145 A N 0.627 123.406 122.820 -0.068 0.000 1.883 145 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 145 A C 2.280 179.722 177.584 -0.238 0.000 1.186 145 A CA 1.950 53.888 52.037 -0.166 0.000 0.624 145 A CB -0.854 18.128 19.000 -0.031 0.000 0.822 145 A HN 0.418 nan 8.150 nan 0.000 0.444 146 R N -0.031 120.363 120.500 -0.176 0.000 2.081 146 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 146 R C 1.826 177.966 176.300 -0.267 0.000 1.131 146 R CA 1.850 57.839 56.100 -0.185 0.000 0.960 146 R CB -0.590 29.637 30.300 -0.121 0.000 0.856 146 R HN 0.554 nan 8.270 nan 0.000 0.436 147 I N -0.406 119.958 120.570 -0.344 0.000 2.315 147 I HA -0.340 3.829 4.170 -0.001 0.000 0.248 147 I C 2.149 177.997 176.117 -0.449 0.000 1.117 147 I CA 1.049 62.094 61.300 -0.425 0.000 1.404 147 I CB -0.217 37.394 38.000 -0.648 0.000 1.071 147 I HN 0.321 nan 8.210 nan 0.000 0.419 148 C N 0.252 119.226 119.300 -0.543 0.000 2.446 148 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 148 C C 2.966 177.739 174.990 -0.362 0.000 1.275 148 C CA 0.722 59.453 59.018 -0.478 0.000 1.727 148 C CB -1.112 26.261 27.740 -0.612 0.000 2.010 148 C HN 0.472 nan 8.230 nan 0.000 0.486 149 R N 1.213 121.506 120.500 -0.344 0.000 2.070 149 R HA -0.146 4.194 4.340 -0.001 0.000 0.233 149 R C 1.635 177.658 176.300 -0.461 0.000 1.137 149 R CA 2.225 58.134 56.100 -0.318 0.000 0.945 149 R CB -0.500 29.654 30.300 -0.244 0.000 0.845 149 R HN 0.421 nan 8.270 nan 0.000 0.430 150 D N 0.843 120.979 120.400 -0.441 0.000 2.117 150 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 150 D C 1.998 178.045 176.300 -0.421 0.000 0.987 150 D CA 1.065 54.751 54.000 -0.524 0.000 0.829 150 D CB -0.215 40.408 40.800 -0.295 0.000 0.961 150 D HN 0.286 nan 8.370 nan 0.000 0.460 151 L N 1.015 122.073 121.223 -0.275 0.000 2.362 151 L HA -0.100 4.239 4.340 -0.001 0.000 0.219 151 L C 2.258 179.052 176.870 -0.127 0.000 1.134 151 L CA 0.884 55.629 54.840 -0.159 0.000 0.807 151 L CB -0.391 41.598 42.059 -0.116 0.000 0.927 151 L HN 0.078 nan 8.230 nan 0.000 0.447 152 S N -2.053 113.537 115.700 -0.184 0.000 2.489 152 S HA -0.130 4.340 4.470 -0.001 0.000 0.228 152 S C 1.695 176.318 174.600 0.038 0.000 0.995 152 S CA 0.269 58.409 58.200 -0.100 0.000 0.934 152 S CB -0.364 62.751 63.200 -0.142 0.000 0.771 152 S HN 0.438 nan 8.310 nan 0.000 0.522 153 H N 1.155 120.180 119.070 -0.076 0.000 2.546 153 H HA 0.263 4.818 4.556 -0.002 0.000 0.277 153 H C 1.584 176.885 175.328 -0.045 0.000 1.004 153 H CA 0.606 56.619 56.048 -0.058 0.000 1.231 153 H CB -0.080 29.650 29.762 -0.053 0.000 1.382 153 H HN 0.436 nan 8.280 nan 0.000 0.580 154 I N -1.731 118.881 120.570 0.070 0.000 3.366 154 I HA 0.250 4.419 4.170 -0.001 0.000 0.267 154 I C 1.407 177.534 176.117 0.016 0.000 1.149 154 I CA 0.776 62.097 61.300 0.034 0.000 1.436 154 I CB -0.266 37.743 38.000 0.016 0.000 1.379 154 I HN 0.170 nan 8.210 nan 0.000 0.460 155 G N 0.951 109.754 108.800 0.005 0.000 3.086 155 G HA2 0.375 4.334 3.960 -0.001 0.000 0.282 155 G HA3 0.375 4.334 3.960 -0.001 0.000 0.282 155 G C -0.925 173.970 174.900 -0.009 0.000 1.343 155 G CA 0.187 45.287 45.100 0.001 0.000 0.895 155 G HN 0.227 nan 8.290 nan 0.000 0.557 156 D N -1.852 118.545 120.400 -0.005 0.000 2.469 156 D HA 0.521 5.160 4.640 -0.001 0.000 0.213 156 D C 0.588 176.892 176.300 0.008 0.000 1.135 156 D CA 0.524 54.517 54.000 -0.012 0.000 0.834 156 D CB 0.945 41.739 40.800 -0.010 0.000 1.009 156 D HN 0.589 nan 8.370 nan 0.000 0.507 157 A N -0.180 122.652 122.820 0.020 0.000 2.515 157 A HA 0.734 5.053 4.320 -0.001 0.000 0.296 157 A C -1.507 176.111 177.584 0.057 0.000 1.094 157 A CA -0.899 51.164 52.037 0.044 0.000 0.718 157 A CB 2.333 21.352 19.000 0.032 0.000 1.307 157 A HN 0.300 nan 8.150 nan 0.000 0.408 158 V N 1.942 121.918 119.914 0.104 0.000 2.577 158 V HA 0.543 4.662 4.120 -0.001 0.000 0.303 158 V C -0.979 175.203 176.094 0.148 0.000 1.042 158 V CA -0.491 61.895 62.300 0.142 0.000 0.872 158 V CB 1.730 33.678 31.823 0.208 0.000 0.998 158 V HN 0.811 nan 8.190 nan 0.000 0.423 159 V N 8.557 128.526 119.914 0.090 0.000 2.405 159 V HA 0.336 4.455 4.120 -0.001 0.000 0.264 159 V C 0.393 176.520 176.094 0.055 0.000 1.048 159 V CA -0.006 62.322 62.300 0.046 0.000 0.966 159 V CB 0.687 32.514 31.823 0.006 0.000 1.015 159 V HN 0.689 nan 8.190 nan 0.000 0.477 160 I N 4.773 125.396 120.570 0.089 0.000 2.322 160 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 160 I C 0.365 176.436 176.117 -0.076 0.000 1.060 160 I CA 0.487 61.744 61.300 -0.072 0.000 1.309 160 I CB 0.748 38.754 38.000 0.011 0.000 1.415 160 I HN 0.539 nan 8.210 nan 0.000 0.492 161 S N 5.346 120.956 115.700 -0.149 0.000 2.456 161 S HA 0.433 4.902 4.470 -0.001 0.000 0.316 161 S C -0.477 174.056 174.600 -0.111 0.000 1.089 161 S CA -0.658 57.486 58.200 -0.093 0.000 1.101 161 S CB 1.285 64.447 63.200 -0.064 0.000 0.995 161 S HN 0.575 nan 8.310 nan 0.000 0.468 162 C N 2.809 122.067 119.300 -0.070 0.000 2.365 162 C HA 1.000 5.459 4.460 -0.001 0.000 0.349 162 C C 0.650 175.619 174.990 -0.036 0.000 1.191 162 C CA 0.014 58.995 59.018 -0.061 0.000 2.114 162 C CB 0.665 28.381 27.740 -0.041 0.000 2.367 162 C HN 1.061 nan 8.230 nan 0.000 0.530 163 A N 1.835 124.637 122.820 -0.029 0.000 2.586 163 A HA 0.496 4.815 4.320 -0.001 0.000 0.290 163 A C 0.564 178.141 177.584 -0.012 0.000 1.086 163 A CA -0.360 51.667 52.037 -0.017 0.000 0.665 163 A CB 0.668 19.658 19.000 -0.016 0.000 1.279 163 A HN 0.750 nan 8.150 nan 0.000 0.423 164 K N -0.302 120.094 120.400 -0.007 0.000 2.032 164 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 164 K C -0.019 176.579 176.600 -0.003 0.000 1.048 164 K CA 2.080 58.365 56.287 -0.004 0.000 0.927 164 K CB -0.039 32.460 32.500 -0.002 0.000 0.712 164 K HN 0.657 nan 8.250 nan 0.000 0.441 165 D N -0.283 120.116 120.400 -0.002 0.000 2.358 165 D HA 0.191 4.830 4.640 -0.001 0.000 0.224 165 D C 0.309 176.612 176.300 0.005 0.000 1.123 165 D CA 0.324 54.325 54.000 0.002 0.000 0.833 165 D CB 0.780 41.581 40.800 0.003 0.000 0.946 165 D HN 0.411 nan 8.370 nan 0.000 0.505 166 G N -0.628 108.172 108.800 0.001 0.000 2.350 166 G HA2 0.223 4.183 3.960 -0.001 0.000 0.304 166 G HA3 0.223 4.183 3.960 -0.001 0.000 0.304 166 G C -1.979 172.914 174.900 -0.012 0.000 1.421 166 G CA -0.602 44.502 45.100 0.006 0.000 0.934 166 G HN 0.049 nan 8.290 nan 0.000 0.632 167 V N -0.044 119.866 119.914 -0.006 0.000 2.604 167 V HA 0.904 5.023 4.120 -0.001 0.000 0.305 167 V C -0.220 175.820 176.094 -0.091 0.000 1.043 167 V CA -0.777 61.471 62.300 -0.087 0.000 0.888 167 V CB 1.642 33.397 31.823 -0.113 0.000 0.995 167 V HN 1.032 nan 8.190 nan 0.000 0.429 168 K N 4.815 125.089 120.400 -0.210 0.000 2.259 168 K HA 0.706 5.025 4.320 -0.001 0.000 0.249 168 K C -1.921 174.477 176.600 -0.335 0.000 0.942 168 K CA -0.532 55.686 56.287 -0.116 0.000 0.816 168 K CB 1.669 34.147 32.500 -0.037 0.000 1.155 168 K HN 0.579 nan 8.250 nan 0.000 0.428 169 F N 1.466 121.442 119.950 0.043 0.000 2.536 169 F HA 0.348 4.875 4.527 0.000 0.000 0.322 169 F C -0.153 175.660 175.800 0.022 0.000 1.144 169 F CA -0.715 57.312 58.000 0.045 0.000 0.924 169 F CB 2.196 41.219 39.000 0.038 0.000 1.181 169 F HN 0.383 nan 8.300 nan 0.000 0.438 170 S N 2.729 118.531 115.700 0.171 0.000 2.536 170 S HA 0.972 5.441 4.470 -0.001 0.000 0.287 170 S C -1.070 173.576 174.600 0.078 0.000 1.101 170 S CA -0.206 58.051 58.200 0.096 0.000 0.950 170 S CB 1.647 64.881 63.200 0.055 0.000 1.056 170 S HN 1.079 nan 8.310 nan 0.000 0.481 171 A N 2.237 125.088 122.820 0.051 0.000 2.594 171 A HA 0.912 5.232 4.320 -0.001 0.000 0.291 171 A C -0.685 176.912 177.584 0.022 0.000 1.105 171 A CA -0.710 51.348 52.037 0.034 0.000 0.694 171 A CB 1.686 20.702 19.000 0.026 0.000 1.291 171 A HN 1.026 nan 8.150 nan 0.000 0.410 172 S N -1.362 114.347 115.700 0.016 0.000 2.533 172 S HA 0.842 5.311 4.470 -0.001 0.000 0.271 172 S C -0.105 174.500 174.600 0.009 0.000 1.143 172 S CA 0.398 58.605 58.200 0.012 0.000 0.891 172 S CB 1.645 64.851 63.200 0.010 0.000 1.105 172 S HN 2.401 nan 8.310 nan 0.000 0.468 173 G N 2.734 111.539 108.800 0.007 0.000 2.435 173 G HA2 0.313 4.272 3.960 -0.001 0.000 0.228 173 G HA3 0.313 4.272 3.960 -0.001 0.000 0.228 173 G C -0.459 174.443 174.900 0.004 0.000 1.198 173 G CA -0.317 44.786 45.100 0.005 0.000 0.948 173 G HN 0.520 nan 8.290 nan 0.000 0.487 174 E N -0.161 120.040 120.200 0.002 0.000 2.046 174 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 174 E C 2.435 179.035 176.600 -0.001 0.000 0.982 174 E CA 1.710 58.109 56.400 -0.001 0.000 0.800 174 E CB -0.187 29.510 29.700 -0.005 0.000 0.756 174 E HN 0.449 nan 8.360 nan 0.000 0.449 175 L N -2.910 118.313 121.223 0.001 0.000 2.599 175 L HA 0.418 4.757 4.340 -0.001 0.000 0.230 175 L C 0.911 177.783 176.870 0.004 0.000 1.141 175 L CA 0.818 55.658 54.840 0.001 0.000 0.877 175 L CB 0.161 42.219 42.059 -0.000 0.000 1.009 175 L HN 0.091 nan 8.230 nan 0.000 0.447 176 G N 0.356 109.159 108.800 0.005 0.000 2.250 176 G HA2 0.020 3.979 3.960 -0.001 0.000 0.252 176 G HA3 0.020 3.979 3.960 -0.001 0.000 0.252 176 G C -1.374 173.531 174.900 0.009 0.000 1.325 176 G CA -0.329 44.775 45.100 0.006 0.000 1.091 176 G HN 0.778 nan 8.290 nan 0.000 0.476 177 N N -1.140 117.566 118.700 0.010 0.000 2.629 177 N HA 0.803 5.542 4.740 -0.001 0.000 0.279 177 N C -0.266 175.253 175.510 0.014 0.000 1.344 177 N CA -0.021 53.037 53.050 0.012 0.000 0.789 177 N CB 2.071 40.565 38.487 0.012 0.000 1.508 177 N HN 1.741 nan 8.380 nan 0.000 0.516 178 G N -0.771 108.040 108.800 0.019 0.000 2.760 178 G HA2 0.521 4.480 3.960 -0.001 0.000 0.296 178 G HA3 0.521 4.480 3.960 -0.001 0.000 0.296 178 G C -2.086 172.835 174.900 0.034 0.000 1.427 178 G CA -0.961 44.151 45.100 0.020 0.000 1.109 178 G HN 0.888 nan 8.290 nan 0.000 0.553 179 N N 0.369 119.092 118.700 0.039 0.000 2.260 179 N HA 0.653 5.393 4.740 -0.001 0.000 0.293 179 N C -1.142 174.410 175.510 0.071 0.000 1.058 179 N CA -0.894 52.195 53.050 0.064 0.000 0.824 179 N CB 2.836 41.355 38.487 0.054 0.000 1.551 179 N HN 0.368 nan 8.380 nan 0.000 0.475 180 I N 0.991 121.632 120.570 0.119 0.000 2.382 180 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 180 I C -0.361 175.873 176.117 0.196 0.000 1.007 180 I CA -0.802 60.570 61.300 0.121 0.000 1.142 180 I CB 1.305 39.350 38.000 0.074 0.000 1.289 180 I HN 0.316 nan 8.210 nan 0.000 0.453 181 K N 7.656 128.131 120.400 0.125 0.000 2.263 181 K HA 0.537 4.856 4.320 -0.001 0.000 0.272 181 K C -0.985 175.682 176.600 0.111 0.000 1.033 181 K CA -0.495 55.861 56.287 0.114 0.000 0.884 181 K CB 1.018 33.556 32.500 0.064 0.000 1.107 181 K HN 0.579 nan 8.250 nan 0.000 0.460 182 L N 2.460 123.771 121.223 0.148 0.000 2.289 182 L HA 0.337 4.676 4.340 -0.001 0.000 0.285 182 L C 0.392 177.307 176.870 0.076 0.000 1.049 182 L CA -0.619 54.288 54.840 0.111 0.000 0.804 182 L CB 1.697 43.844 42.059 0.148 0.000 1.195 182 L HN 0.456 nan 8.230 nan 0.000 0.428 183 S N 1.979 117.709 115.700 0.051 0.000 2.562 183 S HA 0.181 4.650 4.470 -0.001 0.000 0.275 183 S C -0.135 174.483 174.600 0.029 0.000 1.281 183 S CA -0.696 57.524 58.200 0.033 0.000 1.045 183 S CB 1.205 64.420 63.200 0.025 0.000 0.962 183 S HN 0.474 nan 8.310 nan 0.000 0.503 184 Q N 2.333 122.145 119.800 0.020 0.000 2.308 184 Q HA 0.006 4.345 4.340 -0.001 0.000 0.313 184 Q C 0.261 176.268 176.000 0.012 0.000 1.075 184 Q CA 0.659 56.470 55.803 0.013 0.000 0.995 184 Q CB 0.265 29.007 28.738 0.007 0.000 1.107 184 Q HN 0.827 nan 8.270 nan 0.000 0.380 185 T N -0.773 113.788 114.554 0.011 0.000 2.907 185 T HA 0.544 4.893 4.350 -0.001 0.000 0.292 185 T C 0.432 175.134 174.700 0.004 0.000 1.043 185 T CA -0.740 61.365 62.100 0.008 0.000 1.003 185 T CB 1.810 70.684 68.868 0.010 0.000 1.084 185 T HN 0.358 nan 8.240 nan 0.000 0.483 186 S N 1.445 117.147 115.700 0.003 0.000 2.583 186 S HA 0.152 4.621 4.470 -0.001 0.000 0.203 186 S C 1.627 176.227 174.600 0.000 0.000 0.952 186 S CA 0.073 58.274 58.200 0.001 0.000 0.887 186 S CB -0.886 62.315 63.200 0.001 0.000 0.857 186 S HN 0.924 nan 8.310 nan 0.000 0.611 187 N N 0.749 119.449 118.700 0.001 0.000 1.594 187 N HA -0.316 4.424 4.740 -0.001 0.000 0.140 187 N C -0.149 175.361 175.510 -0.000 0.000 0.277 187 N CA 2.116 55.166 53.050 0.001 0.000 1.271 187 N CB -1.276 37.212 38.487 0.002 0.000 1.353 187 N HN 0.329 nan 8.380 nan 0.000 0.422 188 V N -0.107 119.807 119.914 -0.000 0.000 3.692 188 V HA -0.308 3.811 4.120 -0.001 0.000 0.526 188 V C 0.590 176.684 176.094 -0.001 0.000 0.682 188 V CA 1.513 63.812 62.300 -0.001 0.000 2.085 188 V CB -0.491 31.331 31.823 -0.003 0.000 2.493 188 V HN 0.965 nan 8.190 nan 0.000 0.516 189 D N -0.429 119.971 120.400 -0.001 0.000 2.514 189 D HA -0.156 4.483 4.640 -0.001 0.000 0.245 189 D C 1.173 177.473 176.300 0.000 0.000 0.891 189 D CA 1.745 55.745 54.000 -0.000 0.000 1.737 189 D CB -0.944 39.856 40.800 -0.000 0.000 1.350 189 D HN 0.824 nan 8.370 nan 0.000 0.674 190 K N 0.698 121.099 120.400 0.001 0.000 2.242 190 K HA 0.402 4.722 4.320 -0.001 0.000 0.200 190 K C 0.610 177.211 176.600 0.001 0.000 1.050 190 K CA 0.703 56.991 56.287 0.001 0.000 0.981 190 K CB 0.801 33.302 32.500 0.001 0.000 0.795 190 K HN 0.173 nan 8.250 nan 0.000 0.477 191 E N 0.190 120.391 120.200 0.001 0.000 2.388 191 E HA 0.096 4.446 4.350 -0.001 0.000 0.280 191 E C -1.644 174.957 176.600 0.001 0.000 1.019 191 E CA -0.447 55.954 56.400 0.002 0.000 0.806 191 E CB 1.413 31.115 29.700 0.003 0.000 1.246 191 E HN 0.082 nan 8.360 nan 0.000 0.443 192 E N 2.835 123.035 120.200 -0.000 0.000 2.282 192 E HA 0.081 4.430 4.350 -0.001 0.000 0.247 192 E C -0.492 176.108 176.600 -0.000 0.000 1.113 192 E CA -0.061 56.337 56.400 -0.002 0.000 1.095 192 E CB 0.236 29.932 29.700 -0.006 0.000 1.328 192 E HN 0.526 nan 8.360 nan 0.000 0.463 193 E N 0.242 120.444 120.200 0.003 0.000 2.335 193 E HA 0.344 4.693 4.350 -0.001 0.000 0.191 193 E C 0.286 176.889 176.600 0.005 0.000 1.077 193 E CA -0.419 55.984 56.400 0.005 0.000 1.010 193 E CB 0.393 30.098 29.700 0.008 0.000 1.141 193 E HN 0.249 nan 8.360 nan 0.000 0.452 194 A N 0.646 123.466 122.820 0.001 0.000 2.313 194 A HA 0.408 4.727 4.320 -0.001 0.000 0.261 194 A C -0.023 177.562 177.584 0.001 0.000 1.090 194 A CA -0.578 51.460 52.037 0.001 0.000 0.807 194 A CB 0.935 19.934 19.000 -0.002 0.000 1.055 194 A HN 0.198 nan 8.150 nan 0.000 0.492 195 V N 1.877 121.795 119.914 0.006 0.000 2.326 195 V HA 0.454 4.574 4.120 -0.001 0.000 0.281 195 V C 0.338 176.433 176.094 0.001 0.000 1.015 195 V CA -0.015 62.290 62.300 0.009 0.000 0.823 195 V CB 0.814 32.655 31.823 0.030 0.000 1.009 195 V HN 1.068 nan 8.190 nan 0.000 0.436 196 T N 3.890 118.437 114.554 -0.012 0.000 2.859 196 T HA 0.773 5.122 4.350 -0.001 0.000 0.281 196 T C -0.593 174.094 174.700 -0.022 0.000 1.005 196 T CA -0.687 61.404 62.100 -0.015 0.000 1.025 196 T CB 1.699 70.556 68.868 -0.019 0.000 0.977 196 T HN 0.266 nan 8.240 nan 0.000 0.458 197 I N 1.871 122.431 120.570 -0.016 0.000 2.493 197 I HA 0.460 4.629 4.170 -0.001 0.000 0.298 197 I C -0.007 176.101 176.117 -0.016 0.000 0.998 197 I CA -0.838 60.450 61.300 -0.019 0.000 1.137 197 I CB 1.799 39.790 38.000 -0.014 0.000 1.310 197 I HN 0.828 nan 8.210 nan 0.000 0.445 198 E N 5.771 125.961 120.200 -0.017 0.000 2.267 198 E HA 0.394 4.744 4.350 -0.001 0.000 0.248 198 E C -0.874 175.727 176.600 0.001 0.000 0.899 198 E CA -0.429 55.967 56.400 -0.007 0.000 0.764 198 E CB 2.220 31.916 29.700 -0.006 0.000 1.227 198 E HN 0.345 nan 8.360 nan 0.000 0.421 199 M N 3.863 123.465 119.600 0.003 0.000 2.046 199 M HA 0.304 4.784 4.480 -0.001 0.000 0.309 199 M C -0.416 175.889 176.300 0.009 0.000 0.935 199 M CA -0.352 54.952 55.300 0.006 0.000 0.915 199 M CB 0.915 33.515 32.600 -0.000 0.000 1.474 199 M HN 0.397 nan 8.290 nan 0.000 0.415 200 N N 2.534 121.243 118.700 0.016 0.000 2.251 200 N HA 0.019 4.758 4.740 -0.001 0.000 0.181 200 N C -0.351 175.165 175.510 0.010 0.000 1.019 200 N CA 0.900 53.958 53.050 0.013 0.000 0.862 200 N CB 0.460 38.956 38.487 0.016 0.000 0.992 200 N HN 0.680 nan 8.380 nan 0.000 0.429 201 E N -0.132 120.076 120.200 0.013 0.000 2.366 201 E HA 0.458 4.807 4.350 -0.001 0.000 0.278 201 E C -3.056 173.550 176.600 0.011 0.000 0.923 201 E CA -2.140 54.265 56.400 0.010 0.000 0.761 201 E CB 1.948 31.653 29.700 0.009 0.000 1.231 201 E HN -0.168 nan 8.360 nan 0.000 0.443 202 P HA 0.048 nan 4.420 nan 0.000 0.267 202 P C -0.717 176.588 177.300 0.008 0.000 1.200 202 P CA -0.213 62.888 63.100 0.002 0.000 0.772 202 P CB 0.593 32.291 31.700 -0.003 0.000 0.855 203 V N 2.590 122.509 119.914 0.009 0.000 2.864 203 V HA 0.548 4.667 4.120 -0.001 0.000 0.314 203 V C -0.256 175.842 176.094 0.007 0.000 1.073 203 V CA -0.484 61.828 62.300 0.020 0.000 0.956 203 V CB 1.822 33.675 31.823 0.050 0.000 1.023 203 V HN 0.502 nan 8.190 nan 0.000 0.435 204 Q N 3.034 122.837 119.800 0.004 0.000 2.374 204 Q HA 0.669 5.008 4.340 -0.001 0.000 0.250 204 Q C -2.249 173.727 176.000 -0.041 0.000 0.918 204 Q CA -0.382 55.412 55.803 -0.014 0.000 0.778 204 Q CB 1.544 30.268 28.738 -0.023 0.000 1.328 204 Q HN 0.762 nan 8.270 nan 0.000 0.445 205 L N 2.034 123.224 121.223 -0.056 0.000 2.401 205 L HA 0.637 4.976 4.340 -0.001 0.000 0.266 205 L C -0.369 176.260 176.870 -0.402 0.000 0.991 205 L CA -0.908 53.782 54.840 -0.251 0.000 0.818 205 L CB 2.478 44.391 42.059 -0.243 0.000 1.321 205 L HN 0.453 nan 8.230 nan 0.000 0.413 206 T N 1.748 115.991 114.554 -0.519 0.000 2.845 206 T HA 0.690 5.039 4.350 -0.001 0.000 0.288 206 T C -0.770 173.506 174.700 -0.706 0.000 0.980 206 T CA -0.070 61.785 62.100 -0.409 0.000 1.071 206 T CB 0.575 69.319 68.868 -0.206 0.000 0.941 206 T HN 0.137 nan 8.240 nan 0.000 0.487 207 F N 0.470 120.457 119.950 0.062 0.000 2.613 207 F HA 0.636 5.162 4.527 -0.001 0.000 0.314 207 F C 0.212 176.050 175.800 0.064 0.000 1.075 207 F CA -1.551 56.493 58.000 0.075 0.000 0.945 207 F CB 1.275 40.336 39.000 0.101 0.000 1.310 207 F HN 0.586 nan 8.300 nan 0.000 0.467 208 A N 2.206 125.201 122.820 0.292 0.000 2.404 208 A HA 0.377 4.697 4.320 -0.001 0.000 0.273 208 A C 0.837 178.493 177.584 0.120 0.000 1.144 208 A CA -0.175 51.986 52.037 0.208 0.000 0.806 208 A CB 0.002 19.200 19.000 0.331 0.000 1.080 208 A HN 0.984 nan 8.150 nan 0.000 0.509 209 L N 2.155 123.393 121.223 0.024 0.000 2.156 209 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 209 L C 2.657 179.399 176.870 -0.213 0.000 1.095 209 L CA 1.120 55.913 54.840 -0.077 0.000 0.770 209 L CB -0.195 41.817 42.059 -0.078 0.000 0.914 209 L HN 0.826 nan 8.230 nan 0.000 0.439 210 R N -1.490 118.863 120.500 -0.245 0.000 2.148 210 R HA -0.171 4.168 4.340 -0.001 0.000 0.227 210 R C 2.072 177.935 176.300 -0.728 0.000 1.103 210 R CA 1.312 57.111 56.100 -0.501 0.000 0.983 210 R CB -0.289 29.722 30.300 -0.482 0.000 0.874 210 R HN 0.343 nan 8.270 nan 0.000 0.451 211 Y N 0.683 120.765 120.300 -0.363 0.000 2.184 211 Y HA -0.092 4.457 4.550 -0.001 0.000 0.290 211 Y C 2.220 177.533 175.900 -0.977 0.000 1.129 211 Y CA 0.941 58.785 58.100 -0.428 0.000 1.144 211 Y CB -0.131 38.156 38.460 -0.288 0.000 0.995 211 Y HN -0.066 nan 8.280 nan 0.000 0.513 212 L N -0.008 120.840 121.223 -0.625 0.000 2.127 212 L HA -0.274 4.065 4.340 -0.001 0.000 0.211 212 L C 1.865 178.486 176.870 -0.415 0.000 1.089 212 L CA 1.056 55.568 54.840 -0.548 0.000 0.757 212 L CB -0.528 41.385 42.059 -0.244 0.000 0.899 212 L HN 0.335 nan 8.230 nan 0.000 0.434 213 N N -0.161 118.270 118.700 -0.448 0.000 2.223 213 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 213 N C 1.750 177.068 175.510 -0.319 0.000 1.016 213 N CA 1.305 54.114 53.050 -0.402 0.000 0.863 213 N CB -0.258 37.953 38.487 -0.459 0.000 0.983 213 N HN 0.227 nan 8.380 nan 0.000 0.429 214 F N 0.859 120.684 119.950 -0.208 0.000 2.102 214 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 214 F C 2.067 177.869 175.800 0.003 0.000 1.105 214 F CA 0.632 58.593 58.000 -0.066 0.000 1.239 214 F CB -0.954 38.062 39.000 0.026 0.000 0.991 214 F HN -0.070 nan 8.300 nan 0.000 0.474 215 F N 0.556 120.406 119.950 -0.166 0.000 2.202 215 F HA -0.159 4.367 4.527 -0.002 0.000 0.301 215 F C 2.643 178.241 175.800 -0.336 0.000 1.082 215 F CA 1.422 59.003 58.000 -0.699 0.000 1.313 215 F CB -2.358 36.304 39.000 -0.563 0.000 1.024 215 F HN 0.059 nan 8.300 nan 0.000 0.495 216 T N -2.896 111.700 114.554 0.070 0.000 3.160 216 T HA -0.025 4.324 4.350 -0.001 0.000 0.257 216 T C 1.581 176.271 174.700 -0.017 0.000 1.147 216 T CA 0.197 62.343 62.100 0.076 0.000 1.064 216 T CB -0.180 68.701 68.868 0.021 0.000 0.949 216 T HN 0.046 nan 8.240 nan 0.000 0.526 217 K N 1.456 121.849 120.400 -0.012 0.000 2.362 217 K HA 0.208 4.527 4.320 -0.001 0.000 0.200 217 K C 2.170 178.732 176.600 -0.063 0.000 1.046 217 K CA 0.917 57.203 56.287 -0.003 0.000 0.952 217 K CB -0.428 32.115 32.500 0.071 0.000 0.753 217 K HN 0.557 nan 8.250 nan 0.000 0.466 218 A N 0.868 123.569 122.820 -0.198 0.000 2.238 218 A HA -0.015 4.304 4.320 -0.001 0.000 0.208 218 A C 1.956 179.258 177.584 -0.469 0.000 1.177 218 A CA 0.771 52.570 52.037 -0.396 0.000 0.804 218 A CB -0.498 18.069 19.000 -0.722 0.000 0.823 218 A HN 0.164 nan 8.150 nan 0.000 0.482 219 T N 1.674 116.076 114.554 -0.253 0.000 2.653 219 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 219 T C -0.286 174.414 174.700 0.001 0.000 1.035 219 T CA 2.194 64.275 62.100 -0.032 0.000 1.154 219 T CB -1.121 67.772 68.868 0.042 0.000 0.862 219 T HN 0.449 nan 8.240 nan 0.000 0.441 220 P HA 0.071 nan 4.420 nan 0.000 0.225 220 P C 1.204 178.506 177.300 0.005 0.000 1.148 220 P CA 0.714 63.812 63.100 -0.002 0.000 0.779 220 P CB -0.235 31.460 31.700 -0.009 0.000 0.780 221 L N -2.496 118.722 121.223 -0.008 0.000 2.341 221 L HA 0.063 4.403 4.340 -0.001 0.000 0.214 221 L C 1.117 178.027 176.870 0.067 0.000 1.115 221 L CA 0.641 55.492 54.840 0.018 0.000 0.820 221 L CB -0.092 41.969 42.059 0.002 0.000 0.944 221 L HN -0.051 nan 8.230 nan 0.000 0.452 222 S N -2.371 113.399 115.700 0.117 0.000 2.541 222 S HA 0.301 4.770 4.470 -0.001 0.000 0.271 222 S C 0.528 175.205 174.600 0.130 0.000 1.133 222 S CA -0.585 57.697 58.200 0.137 0.000 0.876 222 S CB 1.962 65.282 63.200 0.200 0.000 1.105 222 S HN -0.057 nan 8.310 nan 0.000 0.470 223 S N 1.402 117.149 115.700 0.079 0.000 2.461 223 S HA 0.114 4.583 4.470 -0.001 0.000 0.228 223 S C 0.869 175.503 174.600 0.056 0.000 1.005 223 S CA 1.042 59.279 58.200 0.061 0.000 0.942 223 S CB -0.079 63.141 63.200 0.035 0.000 0.776 223 S HN 0.934 nan 8.310 nan 0.000 0.514 224 T N -1.696 112.884 114.554 0.044 0.000 2.907 224 T HA 0.761 5.110 4.350 -0.001 0.000 0.290 224 T C -0.860 173.789 174.700 -0.085 0.000 1.066 224 T CA -0.797 61.296 62.100 -0.012 0.000 1.012 224 T CB 1.895 70.741 68.868 -0.037 0.000 1.184 224 T HN -0.104 nan 8.240 nan 0.000 0.522 225 V N 1.317 121.106 119.914 -0.209 0.000 2.888 225 V HA 0.793 4.912 4.120 -0.001 0.000 0.309 225 V C -0.647 175.199 176.094 -0.413 0.000 1.114 225 V CA -0.169 61.844 62.300 -0.478 0.000 0.940 225 V CB 2.327 33.772 31.823 -0.630 0.000 1.021 225 V HN 1.491 nan 8.190 nan 0.000 0.426 226 T N 4.613 118.898 114.554 -0.448 0.000 2.885 226 T HA 0.773 5.123 4.350 -0.001 0.000 0.285 226 T C -0.891 173.550 174.700 -0.432 0.000 1.019 226 T CA -0.710 61.174 62.100 -0.361 0.000 1.010 226 T CB 1.514 70.217 68.868 -0.275 0.000 1.022 226 T HN 0.597 nan 8.240 nan 0.000 0.466 227 L N 2.599 123.601 121.223 -0.370 0.000 2.345 227 L HA 0.499 4.838 4.340 -0.001 0.000 0.274 227 L C -0.232 176.443 176.870 -0.325 0.000 0.999 227 L CA -0.839 53.781 54.840 -0.368 0.000 0.849 227 L CB 1.749 43.615 42.059 -0.322 0.000 1.220 227 L HN 0.718 nan 8.230 nan 0.000 0.422 228 S N 4.490 119.921 115.700 -0.447 0.000 2.451 228 S HA 0.794 5.263 4.470 -0.001 0.000 0.301 228 S C -0.339 173.964 174.600 -0.495 0.000 1.116 228 S CA -0.627 57.212 58.200 -0.601 0.000 1.093 228 S CB 1.884 64.370 63.200 -1.190 0.000 1.017 228 S HN 0.527 nan 8.310 nan 0.000 0.482 229 M N 2.082 121.619 119.600 -0.106 0.000 2.531 229 M HA 0.551 5.031 4.480 -0.001 0.000 0.286 229 M C -0.863 175.622 176.300 0.309 0.000 1.232 229 M CA -0.273 55.113 55.300 0.143 0.000 0.877 229 M CB 2.607 35.264 32.600 0.096 0.000 1.726 229 M HN 0.678 nan 8.290 nan 0.000 0.463 230 S N 0.472 116.348 115.700 0.293 0.000 2.567 230 S HA 0.689 5.159 4.470 -0.001 0.000 0.270 230 S C -1.307 173.379 174.600 0.144 0.000 1.152 230 S CA -0.719 57.596 58.200 0.191 0.000 0.835 230 S CB 1.860 65.147 63.200 0.144 0.000 1.115 230 S HN 0.815 nan 8.310 nan 0.000 0.459 231 A N 2.183 125.053 122.820 0.083 0.000 2.561 231 A HA 0.403 4.722 4.320 -0.001 0.000 0.251 231 A C 0.713 178.330 177.584 0.055 0.000 1.062 231 A CA 1.013 53.082 52.037 0.053 0.000 0.761 231 A CB -0.575 18.441 19.000 0.026 0.000 0.986 231 A HN 0.941 nan 8.150 nan 0.000 0.510 232 D N -1.026 119.408 120.400 0.055 0.000 2.265 232 D HA -0.201 4.438 4.640 -0.001 0.000 0.165 232 D C 0.552 176.900 176.300 0.080 0.000 1.190 232 D CA 1.693 55.722 54.000 0.049 0.000 1.121 232 D CB -2.301 38.514 40.800 0.026 0.000 1.158 232 D HN 1.279 nan 8.370 nan 0.000 0.481 233 V N -1.112 118.868 119.914 0.110 0.000 2.904 233 V HA 0.649 4.768 4.120 -0.001 0.000 0.305 233 V C -2.362 173.876 176.094 0.239 0.000 1.067 233 V CA -1.336 61.051 62.300 0.146 0.000 1.044 233 V CB 1.062 32.954 31.823 0.116 0.000 1.050 233 V HN -0.233 nan 8.190 nan 0.000 0.475 234 P HA 0.210 nan 4.420 nan 0.000 0.268 234 P C -0.416 177.071 177.300 0.312 0.000 1.204 234 P CA -0.264 63.022 63.100 0.311 0.000 0.768 234 P CB 0.376 32.260 31.700 0.307 0.000 0.842 235 L N 5.254 126.605 121.223 0.213 0.000 2.525 235 L HA 0.085 4.424 4.340 -0.001 0.000 0.278 235 L C -0.716 176.092 176.870 -0.103 0.000 1.218 235 L CA 0.391 55.209 54.840 -0.037 0.000 0.878 235 L CB 0.215 42.031 42.059 -0.404 0.000 1.127 235 L HN 0.096 nan 8.230 nan 0.000 0.492 236 V N 5.585 125.317 119.914 -0.303 0.000 2.483 236 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 236 V C -0.280 175.547 176.094 -0.446 0.000 1.035 236 V CA -0.755 61.234 62.300 -0.518 0.000 0.896 236 V CB 1.601 33.038 31.823 -0.643 0.000 0.986 236 V HN 0.543 nan 8.190 nan 0.000 0.447 237 V N 3.993 123.667 119.914 -0.400 0.000 2.304 237 V HA 0.401 4.520 4.120 -0.001 0.000 0.278 237 V C -0.055 175.843 176.094 -0.327 0.000 1.018 237 V CA -0.441 61.661 62.300 -0.330 0.000 0.814 237 V CB 1.197 32.965 31.823 -0.090 0.000 1.021 237 V HN 0.984 nan 8.190 nan 0.000 0.440 238 E N 3.750 123.681 120.200 -0.448 0.000 2.191 238 E HA 0.580 4.929 4.350 -0.001 0.000 0.278 238 E C -1.800 174.545 176.600 -0.425 0.000 0.972 238 E CA -0.581 55.604 56.400 -0.357 0.000 0.804 238 E CB 1.392 30.898 29.700 -0.324 0.000 1.110 238 E HN 0.610 nan 8.360 nan 0.000 0.394 239 Y N 2.462 122.719 120.300 -0.072 0.000 2.391 239 Y HA 0.323 4.872 4.550 -0.002 0.000 0.341 239 Y C -0.224 175.676 175.900 -0.001 0.000 0.965 239 Y CA -1.044 57.047 58.100 -0.014 0.000 1.067 239 Y CB 1.857 40.345 38.460 0.046 0.000 1.199 239 Y HN 0.384 nan 8.280 nan 0.000 0.450 240 K N 2.887 123.370 120.400 0.139 0.000 2.205 240 K HA 0.512 4.831 4.320 -0.001 0.000 0.279 240 K C -0.876 175.779 176.600 0.092 0.000 1.027 240 K CA -0.029 56.315 56.287 0.096 0.000 0.932 240 K CB 0.496 33.025 32.500 0.049 0.000 1.032 240 K HN 0.639 nan 8.250 nan 0.000 0.466 241 I N 3.878 124.484 120.570 0.061 0.000 2.417 241 I HA 0.218 4.387 4.170 -0.001 0.000 0.283 241 I C -0.307 175.809 176.117 -0.001 0.000 1.121 241 I CA -0.588 60.730 61.300 0.031 0.000 1.211 241 I CB 0.578 38.588 38.000 0.017 0.000 1.492 241 I HN 0.812 nan 8.210 nan 0.000 0.522 242 A N 4.366 127.190 122.820 0.006 0.000 1.897 242 A HA -0.241 4.078 4.320 -0.001 0.000 0.251 242 A C 0.813 178.380 177.584 -0.028 0.000 1.288 242 A CA 0.759 52.790 52.037 -0.010 0.000 0.747 242 A CB -1.161 17.831 19.000 -0.015 0.000 1.182 242 A HN 0.888 nan 8.150 nan 0.000 0.292 243 D N -0.473 119.912 120.400 -0.024 0.000 2.733 243 D HA -0.271 4.368 4.640 -0.001 0.000 0.232 243 D C 0.832 177.096 176.300 -0.060 0.000 1.161 243 D CA 1.857 55.835 54.000 -0.036 0.000 0.653 243 D CB -0.770 40.012 40.800 -0.030 0.000 1.052 243 D HN 0.889 nan 8.370 nan 0.000 0.424 244 M N -2.422 117.134 119.600 -0.075 0.000 2.180 244 M HA 0.337 4.816 4.480 -0.001 0.000 0.289 244 M C 1.264 177.506 176.300 -0.097 0.000 1.089 244 M CA 0.618 55.853 55.300 -0.107 0.000 1.120 244 M CB 1.715 34.209 32.600 -0.176 0.000 1.864 244 M HN 0.099 nan 8.290 nan 0.000 0.636 245 G N 0.667 109.417 108.800 -0.082 0.000 2.593 245 G HA2 0.271 4.230 3.960 -0.001 0.000 0.103 245 G HA3 0.271 4.230 3.960 -0.001 0.000 0.103 245 G C -1.517 173.361 174.900 -0.038 0.000 1.103 245 G CA -0.457 44.567 45.100 -0.126 0.000 1.109 245 G HN 0.568 nan 8.290 nan 0.000 0.516 246 H N -1.755 117.297 119.070 -0.030 0.000 3.017 246 H HA 0.770 5.325 4.556 -0.002 0.000 0.346 246 H C -2.239 173.059 175.328 -0.050 0.000 1.286 246 H CA -1.039 54.992 56.048 -0.029 0.000 1.120 246 H CB 2.307 32.046 29.762 -0.039 0.000 1.860 246 H HN 0.868 nan 8.280 nan 0.000 0.542 247 L N 1.978 123.286 121.223 0.141 0.000 2.441 247 L HA 0.445 4.784 4.340 -0.001 0.000 0.270 247 L C -1.294 175.452 176.870 -0.207 0.000 0.973 247 L CA -0.459 54.351 54.840 -0.049 0.000 0.842 247 L CB 1.625 43.657 42.059 -0.044 0.000 1.239 247 L HN 0.688 nan 8.230 nan 0.000 0.406 248 K N 5.002 125.164 120.400 -0.396 0.000 2.345 248 K HA 0.570 4.890 4.320 -0.001 0.000 0.255 248 K C -1.696 174.571 176.600 -0.555 0.000 0.934 248 K CA -0.523 55.477 56.287 -0.478 0.000 0.801 248 K CB 2.097 34.262 32.500 -0.558 0.000 1.137 248 K HN 0.408 nan 8.250 nan 0.000 0.424 249 Y N 1.232 121.198 120.300 -0.556 0.000 2.393 249 Y HA 0.386 4.935 4.550 -0.001 0.000 0.341 249 Y C -0.752 174.762 175.900 -0.643 0.000 0.988 249 Y CA -0.817 56.855 58.100 -0.713 0.000 1.078 249 Y CB 1.418 38.955 38.460 -1.538 0.000 1.203 249 Y HN 0.423 nan 8.280 nan 0.000 0.453 250 Y N 3.033 123.262 120.300 -0.118 0.000 2.391 250 Y HA 0.609 5.158 4.550 -0.001 0.000 0.341 250 Y C -1.148 174.845 175.900 0.155 0.000 0.965 250 Y CA -1.011 57.099 58.100 0.016 0.000 1.067 250 Y CB 1.997 40.464 38.460 0.010 0.000 1.199 250 Y HN 0.451 nan 8.280 nan 0.000 0.450 251 L N 3.046 124.471 121.223 0.337 0.000 2.438 251 L HA 0.882 5.221 4.340 -0.001 0.000 0.270 251 L C -0.800 176.265 176.870 0.325 0.000 0.972 251 L CA -0.703 54.334 54.840 0.328 0.000 0.831 251 L CB 1.540 43.826 42.059 0.379 0.000 1.273 251 L HN 0.684 nan 8.230 nan 0.000 0.405 252 A N 6.515 129.493 122.820 0.263 0.000 2.354 252 A HA 0.794 5.113 4.320 -0.001 0.000 0.269 252 A C -2.372 175.386 177.584 0.290 0.000 1.109 252 A CA -1.039 51.153 52.037 0.259 0.000 0.800 252 A CB -0.381 18.707 19.000 0.146 0.000 1.045 252 A HN 0.627 nan 8.150 nan 0.000 0.489 253 P HA 0.300 nan 4.420 nan 0.000 0.302 253 P C -0.301 176.957 177.300 -0.070 0.000 1.301 253 P CA -0.216 62.813 63.100 -0.118 0.000 0.745 253 P CB 0.459 31.955 31.700 -0.341 0.000 1.331 254 K N -0.886 119.424 120.400 -0.149 0.000 2.316 254 K HA 0.442 4.761 4.320 -0.001 0.000 0.234 254 K C -0.364 176.198 176.600 -0.064 0.000 1.054 254 K CA -1.200 55.046 56.287 -0.069 0.000 0.879 254 K CB 0.578 33.041 32.500 -0.061 0.000 1.252 254 K HN 0.266 nan 8.250 nan 0.000 0.471 255 I N 1.356 121.906 120.570 -0.034 0.000 4.483 255 I HA -0.351 3.818 4.170 -0.001 0.000 0.126 255 I C -0.151 175.949 176.117 -0.028 0.000 1.103 255 I CA 1.831 63.114 61.300 -0.027 0.000 2.686 255 I CB -1.086 36.894 38.000 -0.034 0.000 1.678 255 I HN 0.986 nan 8.210 nan 0.000 0.331 256 E N 0.000 120.190 120.200 -0.016 0.000 2.725 256 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 256 E CA 0.000 nan 56.400 nan 0.000 0.976 256 E CB 0.000 nan 29.700 nan 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440