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 3p87_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDXXDTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 F N 4.747 124.616 119.950 -0.135 0.000 2.436 2 F HA 0.762 5.287 4.527 -0.004 0.000 0.340 2 F C -0.951 174.717 175.800 -0.219 0.000 1.113 2 F CA -0.270 57.605 58.000 -0.208 0.000 1.022 2 F CB 1.112 39.997 39.000 -0.190 0.000 1.128 2 F HN 0.680 nan 8.300 nan 0.000 0.466 3 E N 4.785 124.391 120.200 -0.990 0.000 2.313 3 E HA 0.647 4.996 4.350 -0.002 0.000 0.280 3 E C -2.091 173.956 176.600 -0.922 0.000 0.898 3 E CA -0.701 55.144 56.400 -0.924 0.000 0.803 3 E CB 1.376 30.815 29.700 -0.436 0.000 1.286 3 E HN 0.886 nan 8.360 nan 0.000 0.401 4 A N 4.870 127.137 122.820 -0.922 0.000 2.335 4 A HA 0.590 4.909 4.320 -0.002 0.000 0.304 4 A C -0.842 176.672 177.584 -0.117 0.000 1.118 4 A CA -0.716 51.032 52.037 -0.480 0.000 0.757 4 A CB 1.106 19.776 19.000 -0.550 0.000 1.188 4 A HN 0.623 nan 8.150 nan 0.000 0.460 5 R N 2.518 123.063 120.500 0.075 0.000 2.294 5 R HA 0.619 4.958 4.340 -0.002 0.000 0.319 5 R C -1.712 174.779 176.300 0.318 0.000 0.984 5 R CA -0.587 55.604 56.100 0.152 0.000 0.861 5 R CB 0.926 31.274 30.300 0.079 0.000 1.104 5 R HN 0.558 nan 8.270 nan 0.000 0.451 6 L N 6.361 127.750 121.223 0.276 0.000 2.343 6 L HA 0.263 4.602 4.340 -0.002 0.000 0.278 6 L C 0.220 177.153 176.870 0.105 0.000 0.996 6 L CA -0.236 54.724 54.840 0.201 0.000 0.831 6 L CB 2.043 44.221 42.059 0.199 0.000 1.232 6 L HN 0.638 nan 8.230 nan 0.000 0.413 7 V N 2.646 122.599 119.914 0.065 0.000 2.427 7 V HA -0.073 4.046 4.120 -0.002 0.000 0.248 7 V C 1.113 177.221 176.094 0.024 0.000 1.051 7 V CA 1.137 63.463 62.300 0.043 0.000 1.048 7 V CB -0.683 31.160 31.823 0.033 0.000 0.666 7 V HN 0.719 nan 8.190 nan 0.000 0.456 8 Q N 0.747 120.550 119.800 0.005 0.000 2.566 8 Q HA 0.263 4.602 4.340 -0.002 0.000 0.221 8 Q C 1.412 177.410 176.000 -0.003 0.000 1.195 8 Q CA 0.451 56.249 55.803 -0.008 0.000 0.967 8 Q CB 0.995 29.718 28.738 -0.025 0.000 1.337 8 Q HN 0.516 nan 8.270 nan 0.000 0.553 9 G N 1.548 110.348 108.800 0.000 0.000 2.442 9 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.219 9 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.219 9 G C 1.539 176.420 174.900 -0.032 0.000 1.141 9 G CA 1.170 46.264 45.100 -0.010 0.000 0.763 9 G HN 0.625 nan 8.290 nan 0.000 0.554 10 S N 1.062 116.739 115.700 -0.038 0.000 2.372 10 S HA -0.227 4.241 4.470 -0.002 0.000 0.227 10 S C 2.288 176.878 174.600 -0.017 0.000 1.044 10 S CA 1.459 59.638 58.200 -0.035 0.000 1.050 10 S CB -0.563 62.620 63.200 -0.028 0.000 0.901 10 S HN 0.377 nan 8.310 nan 0.000 0.447 11 I N 0.839 121.402 120.570 -0.011 0.000 2.113 11 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 11 I C 2.613 178.746 176.117 0.027 0.000 1.064 11 I CA 1.588 62.886 61.300 -0.003 0.000 1.320 11 I CB -0.456 37.526 38.000 -0.030 0.000 1.028 11 I HN 0.297 nan 8.210 nan 0.000 0.406 12 L N 0.689 121.939 121.223 0.045 0.000 2.093 12 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 12 L C 2.374 179.285 176.870 0.068 0.000 1.085 12 L CA 1.804 56.700 54.840 0.093 0.000 0.755 12 L CB -0.624 41.507 42.059 0.120 0.000 0.904 12 L HN 0.099 nan 8.230 nan 0.000 0.435 13 K N -0.571 119.836 120.400 0.012 0.000 2.002 13 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 13 K C 2.057 178.665 176.600 0.013 0.000 1.048 13 K CA 1.752 58.031 56.287 -0.013 0.000 0.930 13 K CB -0.227 32.237 32.500 -0.059 0.000 0.714 13 K HN 0.259 nan 8.250 nan 0.000 0.438 14 K N 0.667 121.074 120.400 0.012 0.000 2.063 14 K HA -0.122 4.196 4.320 -0.002 0.000 0.208 14 K C 2.145 178.765 176.600 0.035 0.000 1.048 14 K CA 1.275 57.571 56.287 0.015 0.000 0.928 14 K CB -0.228 32.275 32.500 0.006 0.000 0.713 14 K HN -0.050 nan 8.250 nan 0.000 0.442 15 V N 1.459 121.407 119.914 0.057 0.000 2.343 15 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 15 V C 2.141 178.301 176.094 0.110 0.000 1.051 15 V CA 1.388 63.735 62.300 0.079 0.000 1.036 15 V CB -0.301 31.593 31.823 0.118 0.000 0.654 15 V HN 0.232 nan 8.190 nan 0.000 0.451 16 L N -0.296 121.007 121.223 0.134 0.000 2.156 16 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 16 L C 2.400 179.329 176.870 0.099 0.000 1.095 16 L CA 1.708 56.636 54.840 0.148 0.000 0.770 16 L CB -0.800 41.344 42.059 0.142 0.000 0.914 16 L HN 0.292 nan 8.230 nan 0.000 0.439 17 E N -0.656 119.585 120.200 0.067 0.000 2.208 17 E HA -0.039 4.309 4.350 -0.002 0.000 0.193 17 E C 2.129 178.770 176.600 0.069 0.000 0.988 17 E CA 1.002 57.434 56.400 0.054 0.000 0.828 17 E CB -0.087 29.631 29.700 0.030 0.000 0.763 17 E HN 0.507 nan 8.360 nan 0.000 0.478 18 A N 0.340 123.206 122.820 0.078 0.000 2.016 18 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 18 A C 2.182 179.877 177.584 0.184 0.000 1.162 18 A CA 0.653 52.759 52.037 0.116 0.000 0.662 18 A CB -0.169 18.888 19.000 0.095 0.000 0.812 18 A HN 0.138 nan 8.150 nan 0.000 0.450 19 L N -0.666 120.636 121.223 0.130 0.000 2.262 19 L HA -0.034 4.305 4.340 -0.002 0.000 0.197 19 L C 2.473 179.392 176.870 0.082 0.000 1.073 19 L CA 1.114 56.021 54.840 0.111 0.000 0.800 19 L CB -0.375 41.729 42.059 0.074 0.000 0.987 19 L HN 0.485 nan 8.230 nan 0.000 0.470 20 K N -0.046 120.400 120.400 0.077 0.000 2.189 20 K HA -0.252 4.066 4.320 -0.002 0.000 0.207 20 K C 1.137 177.737 176.600 0.000 0.000 1.046 20 K CA 2.169 58.485 56.287 0.049 0.000 0.928 20 K CB -0.432 32.101 32.500 0.054 0.000 0.720 20 K HN 0.287 nan 8.250 nan 0.000 0.458 21 D N 0.106 120.503 120.400 -0.007 0.000 2.323 21 D HA -0.036 4.602 4.640 -0.002 0.000 0.209 21 D C 1.700 177.749 176.300 -0.419 0.000 0.973 21 D CA 0.612 54.552 54.000 -0.099 0.000 0.874 21 D CB 0.221 41.068 40.800 0.079 0.000 0.930 21 D HN 0.196 nan 8.370 nan 0.000 0.521 22 L N 0.573 121.640 121.223 -0.260 0.000 2.269 22 L HA 0.233 4.572 4.340 -0.002 0.000 0.200 22 L C 0.594 177.388 176.870 -0.127 0.000 1.069 22 L CA 0.736 55.415 54.840 -0.269 0.000 0.804 22 L CB 0.249 42.346 42.059 0.063 0.000 0.987 22 L HN -0.111 nan 8.230 nan 0.000 0.468 23 I N -3.704 116.838 120.570 -0.047 0.000 2.608 23 I HA 0.451 4.620 4.170 -0.002 0.000 0.295 23 I C 0.020 176.135 176.117 -0.003 0.000 1.049 23 I CA -0.663 60.625 61.300 -0.020 0.000 1.063 23 I CB 1.702 39.699 38.000 -0.006 0.000 1.248 23 I HN -0.098 nan 8.210 nan 0.000 0.424 24 N N 2.579 121.281 118.700 0.004 0.000 2.415 24 N HA 0.120 4.858 4.740 -0.002 0.000 0.174 24 N C -0.442 175.097 175.510 0.048 0.000 1.048 24 N CA 0.454 53.518 53.050 0.023 0.000 0.895 24 N CB 0.408 38.904 38.487 0.014 0.000 1.036 24 N HN 0.686 nan 8.380 nan 0.000 0.449 25 E N -0.203 120.024 120.200 0.045 0.000 2.263 25 E HA 0.719 5.068 4.350 -0.002 0.000 0.268 25 E C -1.358 175.275 176.600 0.055 0.000 0.884 25 E CA -0.532 55.907 56.400 0.065 0.000 0.766 25 E CB 2.570 32.300 29.700 0.050 0.000 1.196 25 E HN 0.197 nan 8.360 nan 0.000 0.416 26 A N 1.517 124.394 122.820 0.095 0.000 2.549 26 A HA 0.570 4.889 4.320 -0.002 0.000 0.297 26 A C -1.122 176.521 177.584 0.098 0.000 1.061 26 A CA -0.764 51.292 52.037 0.031 0.000 0.690 26 A CB 1.315 20.269 19.000 -0.076 0.000 1.287 26 A HN 0.749 nan 8.150 nan 0.000 0.402 27 C N 2.144 121.453 119.300 0.015 0.000 2.325 27 C HA 0.692 5.151 4.460 -0.002 0.000 0.347 27 C C -0.918 174.074 174.990 0.003 0.000 1.263 27 C CA -0.539 58.522 59.018 0.071 0.000 1.806 27 C CB -1.293 26.462 27.740 0.027 0.000 2.405 27 C HN 0.601 nan 8.230 nan 0.000 0.537 28 W N 5.502 126.784 121.300 -0.030 0.000 2.357 28 W HA 0.332 4.992 4.660 -0.000 0.000 0.317 28 W C 0.074 176.548 176.519 -0.076 0.000 1.101 28 W CA -0.380 56.940 57.345 -0.042 0.000 1.380 28 W CB 0.395 29.837 29.460 -0.031 0.000 1.266 28 W HN 0.599 nan 8.180 nan 0.000 0.419 29 D N 4.655 125.085 120.400 0.049 0.000 2.339 29 D HA 0.168 4.807 4.640 -0.002 0.000 0.241 29 D C 0.084 176.368 176.300 -0.027 0.000 1.183 29 D CA -0.042 53.956 54.000 -0.005 0.000 0.859 29 D CB 1.335 42.117 40.800 -0.031 0.000 1.067 29 D HN 0.053 nan 8.370 nan 0.000 0.484 30 I N 1.871 122.382 120.570 -0.098 0.000 2.359 30 I HA 0.255 4.423 4.170 -0.002 0.000 0.294 30 I C 0.790 176.845 176.117 -0.104 0.000 0.987 30 I CA -0.605 60.575 61.300 -0.199 0.000 1.225 30 I CB 1.020 38.655 38.000 -0.608 0.000 1.366 30 I HN 0.248 nan 8.210 nan 0.000 0.466 31 S N 2.544 118.244 115.700 0.000 0.000 2.638 31 S HA 0.390 4.859 4.470 -0.002 0.000 0.274 31 S C 0.610 175.317 174.600 0.178 0.000 1.157 31 S CA -0.578 57.652 58.200 0.050 0.000 0.826 31 S CB 1.527 64.742 63.200 0.024 0.000 1.139 31 S HN 0.441 nan 8.310 nan 0.000 0.474 32 S N 1.440 117.236 115.700 0.159 0.000 2.420 32 S HA -0.163 4.306 4.470 -0.002 0.000 0.237 32 S C 1.998 176.693 174.600 0.158 0.000 1.023 32 S CA 1.802 60.135 58.200 0.221 0.000 0.991 32 S CB -0.769 62.503 63.200 0.121 0.000 0.792 32 S HN 0.980 nan 8.310 nan 0.000 0.488 33 S N 0.474 116.208 115.700 0.056 0.000 2.414 33 S HA 0.442 4.910 4.470 -0.002 0.000 0.227 33 S C 1.111 175.625 174.600 -0.143 0.000 1.022 33 S CA 0.457 58.639 58.200 -0.031 0.000 0.958 33 S CB -0.153 63.040 63.200 -0.011 0.000 0.797 33 S HN 0.801 nan 8.310 nan 0.000 0.493 34 G N -0.086 108.636 108.800 -0.130 0.000 2.339 34 G HA2 0.282 4.241 3.960 -0.002 0.000 0.275 34 G HA3 0.282 4.241 3.960 -0.002 0.000 0.275 34 G C -1.540 173.381 174.900 0.034 0.000 1.323 34 G CA -0.459 44.524 45.100 -0.194 0.000 0.927 34 G HN 0.507 nan 8.290 nan 0.000 0.486 35 V N 2.023 122.002 119.914 0.109 0.000 2.465 35 V HA 0.569 4.688 4.120 -0.002 0.000 0.279 35 V C -0.344 175.773 176.094 0.038 0.000 1.045 35 V CA -0.765 61.620 62.300 0.141 0.000 0.938 35 V CB 1.329 33.355 31.823 0.339 0.000 0.986 35 V HN 0.604 nan 8.190 nan 0.000 0.467 36 N N 4.365 123.053 118.700 -0.020 0.000 2.249 36 N HA 0.662 5.401 4.740 -0.002 0.000 0.296 36 N C -1.373 174.023 175.510 -0.190 0.000 1.051 36 N CA -0.460 52.530 53.050 -0.100 0.000 0.815 36 N CB 3.075 41.519 38.487 -0.071 0.000 1.487 36 N HN 0.588 nan 8.380 nan 0.000 0.475 37 L N 1.191 122.248 121.223 -0.277 0.000 2.470 37 L HA 0.412 4.751 4.340 -0.002 0.000 0.268 37 L C -1.342 175.373 176.870 -0.258 0.000 0.964 37 L CA -0.361 54.249 54.840 -0.384 0.000 0.839 37 L CB 2.117 43.738 42.059 -0.729 0.000 1.276 37 L HN 0.525 nan 8.230 nan 0.000 0.403 38 Q N 3.533 123.214 119.800 -0.198 0.000 2.350 38 Q HA 0.529 4.867 4.340 -0.002 0.000 0.255 38 Q C -1.860 174.067 176.000 -0.121 0.000 0.951 38 Q CA -0.232 55.488 55.803 -0.138 0.000 0.751 38 Q CB 1.977 30.653 28.738 -0.102 0.000 1.296 38 Q HN 0.608 nan 8.270 nan 0.000 0.453 39 S N 4.149 119.782 115.700 -0.112 0.000 2.540 39 S HA 0.722 5.191 4.470 -0.002 0.000 0.275 39 S C -0.740 173.822 174.600 -0.064 0.000 1.123 39 S CA -0.799 57.348 58.200 -0.088 0.000 0.907 39 S CB 1.223 64.368 63.200 -0.092 0.000 1.081 39 S HN 0.732 nan 8.310 nan 0.000 0.476 40 M N 3.156 122.713 119.600 -0.072 0.000 2.444 40 M HA 0.591 5.070 4.480 -0.002 0.000 0.319 40 M C -0.216 176.037 176.300 -0.079 0.000 1.183 40 M CA -0.663 54.598 55.300 -0.065 0.000 1.032 40 M CB 0.997 33.539 32.600 -0.097 0.000 1.569 40 M HN 0.682 nan 8.290 nan 0.000 0.468 41 D N 1.598 121.986 120.400 -0.020 0.000 2.377 41 D HA 0.101 4.740 4.640 -0.002 0.000 0.245 41 D C 0.660 176.913 176.300 -0.078 0.000 1.196 41 D CA 0.053 54.057 54.000 0.006 0.000 0.962 41 D CB 0.905 41.796 40.800 0.151 0.000 1.127 41 D HN 0.859 nan 8.370 nan 0.000 0.471 42 S N 0.590 116.286 115.700 -0.007 0.000 2.402 42 S HA -0.185 4.284 4.470 -0.002 0.000 0.233 42 S C 1.733 176.439 174.600 0.176 0.000 1.030 42 S CA 1.083 59.308 58.200 0.041 0.000 1.003 42 S CB -0.423 62.812 63.200 0.059 0.000 0.813 42 S HN 0.477 nan 8.310 nan 0.000 0.477 43 S N 0.234 116.058 115.700 0.208 0.000 2.593 43 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 43 S C -0.044 174.736 174.600 0.300 0.000 0.966 43 S CA -0.328 58.036 58.200 0.273 0.000 0.914 43 S CB -0.453 62.929 63.200 0.304 0.000 0.776 43 S HN 0.632 nan 8.310 nan 0.000 0.523 44 H N -0.814 118.298 119.070 0.069 0.000 2.713 44 H HA -0.125 4.429 4.556 -0.002 0.000 0.311 44 H C 0.462 175.802 175.328 0.021 0.000 1.175 44 H CA 0.523 56.597 56.048 0.043 0.000 1.143 44 H CB -1.658 28.125 29.762 0.034 0.000 1.434 44 H HN 0.260 nan 8.280 nan 0.000 0.418 45 V N -0.497 119.455 119.914 0.063 0.000 3.480 45 V HA 0.037 4.156 4.120 -0.002 0.000 0.263 45 V C 0.771 176.854 176.094 -0.018 0.000 1.442 45 V CA 1.130 63.407 62.300 -0.038 0.000 1.053 45 V CB 1.206 32.907 31.823 -0.204 0.000 0.846 45 V HN 0.524 nan 8.190 nan 0.000 0.440 46 S N -0.130 115.609 115.700 0.064 0.000 2.599 46 S HA 0.808 5.276 4.470 -0.002 0.000 0.294 46 S C -1.192 173.519 174.600 0.184 0.000 1.094 46 S CA -0.564 57.771 58.200 0.226 0.000 0.931 46 S CB 2.688 66.182 63.200 0.491 0.000 1.093 46 S HN 0.152 nan 8.310 nan 0.000 0.488 47 L N 1.966 123.307 121.223 0.197 0.000 2.408 47 L HA 0.763 5.102 4.340 -0.002 0.000 0.268 47 L C -1.487 175.451 176.870 0.114 0.000 0.986 47 L CA -0.825 54.083 54.840 0.114 0.000 0.820 47 L CB 2.011 44.091 42.059 0.035 0.000 1.303 47 L HN 0.764 nan 8.230 nan 0.000 0.411 48 V N 2.325 122.242 119.914 0.004 0.000 2.483 48 V HA 0.592 4.710 4.120 -0.002 0.000 0.295 48 V C -0.545 175.474 176.094 -0.125 0.000 1.035 48 V CA -0.632 61.582 62.300 -0.143 0.000 0.896 48 V CB 1.367 33.063 31.823 -0.211 0.000 0.986 48 V HN 0.720 nan 8.190 nan 0.000 0.447 49 Q N 3.466 123.178 119.800 -0.145 0.000 2.294 49 Q HA 0.503 4.842 4.340 -0.002 0.000 0.264 49 Q C -1.964 173.962 176.000 -0.123 0.000 0.992 49 Q CA -0.578 55.180 55.803 -0.075 0.000 0.747 49 Q CB 2.138 30.931 28.738 0.092 0.000 1.262 49 Q HN 0.827 nan 8.270 nan 0.000 0.452 50 L N 3.022 124.126 121.223 -0.199 0.000 2.317 50 L HA 0.686 5.025 4.340 -0.002 0.000 0.281 50 L C -1.061 175.666 176.870 -0.239 0.000 1.024 50 L CA 0.211 54.911 54.840 -0.233 0.000 0.810 50 L CB 2.151 44.024 42.059 -0.310 0.000 1.240 50 L HN 0.471 nan 8.230 nan 0.000 0.427 51 T N 6.443 120.794 114.554 -0.338 0.000 2.949 51 T HA 0.523 4.872 4.350 -0.002 0.000 0.300 51 T C -0.692 173.858 174.700 -0.249 0.000 0.988 51 T CA -0.225 61.670 62.100 -0.340 0.000 0.993 51 T CB 0.756 69.300 68.868 -0.539 0.000 0.984 51 T HN 0.454 nan 8.240 nan 0.000 0.442 52 L N 3.791 124.975 121.223 -0.066 0.000 2.353 52 L HA 0.490 4.829 4.340 -0.002 0.000 0.270 52 L C 0.484 177.418 176.870 0.107 0.000 1.003 52 L CA -0.827 54.033 54.840 0.033 0.000 0.862 52 L CB 1.127 43.316 42.059 0.218 0.000 1.221 52 L HN 0.370 nan 8.230 nan 0.000 0.430 53 R N 0.829 121.328 120.500 -0.001 0.000 2.537 53 R HA 0.023 4.362 4.340 -0.002 0.000 0.280 53 R C 1.513 177.844 176.300 0.052 0.000 1.058 53 R CA 0.233 56.326 56.100 -0.012 0.000 1.057 53 R CB 0.962 31.239 30.300 -0.038 0.000 0.973 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 S N 1.998 117.606 115.700 -0.152 0.000 2.402 54 S HA -0.229 4.240 4.470 -0.002 0.000 0.233 54 S C 1.199 175.824 174.600 0.040 0.000 1.030 54 S CA 1.445 59.410 58.200 -0.392 0.000 1.003 54 S CB -0.141 62.564 63.200 -0.826 0.000 0.813 54 S HN 0.623 nan 8.310 nan 0.000 0.477 55 E N 1.664 121.873 120.200 0.015 0.000 2.333 55 E HA 0.096 4.445 4.350 -0.002 0.000 0.198 55 E C 2.024 178.646 176.600 0.038 0.000 1.007 55 E CA 0.852 57.275 56.400 0.038 0.000 0.845 55 E CB -0.868 28.837 29.700 0.010 0.000 0.766 55 E HN 0.714 nan 8.360 nan 0.000 0.507 56 G N -0.615 108.187 108.800 0.003 0.000 2.712 56 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.212 56 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.212 56 G C -0.015 174.761 174.900 -0.208 0.000 1.142 56 G CA -0.171 44.844 45.100 -0.142 0.000 0.789 56 G HN 0.048 nan 8.290 nan 0.000 0.535 57 F N -0.061 119.909 119.950 0.033 0.000 2.397 57 F HA 0.352 4.878 4.527 -0.001 0.000 0.331 57 F C 1.210 177.058 175.800 0.080 0.000 1.090 57 F CA -1.192 56.861 58.000 0.087 0.000 1.065 57 F CB 1.705 40.817 39.000 0.186 0.000 1.184 57 F HN 0.014 nan 8.300 nan 0.000 0.499 58 D N 0.382 120.927 120.400 0.241 0.000 2.117 58 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 58 D C 0.160 176.556 176.300 0.161 0.000 0.987 58 D CA 1.474 55.566 54.000 0.153 0.000 0.829 58 D CB 0.205 41.070 40.800 0.108 0.000 0.961 58 D HN 0.426 nan 8.370 nan 0.000 0.460 59 T N -0.792 113.876 114.554 0.190 0.000 2.848 59 T HA 0.399 4.747 4.350 -0.002 0.000 0.285 59 T C -1.643 173.158 174.700 0.169 0.000 0.995 59 T CA -0.473 61.706 62.100 0.131 0.000 0.970 59 T CB 1.494 70.390 68.868 0.047 0.000 0.976 59 T HN 0.060 nan 8.240 nan 0.000 0.441 60 Y N 2.673 122.971 120.300 -0.003 0.000 2.362 60 Y HA 0.595 5.144 4.550 -0.001 0.000 0.326 60 Y C -0.631 175.255 175.900 -0.022 0.000 1.083 60 Y CA -0.874 57.194 58.100 -0.053 0.000 1.073 60 Y CB 1.200 39.648 38.460 -0.019 0.000 1.211 60 Y HN 0.603 nan 8.280 nan 0.000 0.433 61 R N 5.100 125.332 120.500 -0.447 0.000 2.574 61 R HA 0.758 5.097 4.340 -0.002 0.000 0.288 61 R C -2.173 173.956 176.300 -0.286 0.000 1.004 61 R CA -0.543 55.409 56.100 -0.247 0.000 0.895 61 R CB 1.523 31.724 30.300 -0.166 0.000 1.191 61 R HN 0.772 nan 8.270 nan 0.000 0.444 62 C N 5.590 124.832 119.300 -0.097 0.000 3.078 62 C HA 0.334 4.793 4.460 -0.002 0.000 0.320 62 C C 0.342 175.344 174.990 0.020 0.000 1.039 62 C CA -0.641 58.375 59.018 -0.004 0.000 1.386 62 C CB 0.368 28.116 27.740 0.014 0.000 1.836 62 C HN 0.998 nan 8.230 nan 0.000 0.514 63 D N 2.253 122.661 120.400 0.012 0.000 2.077 63 D HA 0.093 4.732 4.640 -0.002 0.000 0.196 63 D C 1.363 177.670 176.300 0.012 0.000 0.986 63 D CA 1.716 55.722 54.000 0.010 0.000 0.829 63 D CB 0.137 40.938 40.800 0.003 0.000 0.983 63 D HN 0.797 nan 8.370 nan 0.000 0.453 64 R N 0.601 121.106 120.500 0.009 0.000 2.637 64 R HA 0.406 4.745 4.340 -0.002 0.000 0.291 64 R C -0.206 176.087 176.300 -0.012 0.000 0.963 64 R CA -0.612 55.489 56.100 0.001 0.000 0.901 64 R CB -0.438 29.862 30.300 0.000 0.000 1.160 64 R HN 0.137 nan 8.270 nan 0.000 0.457 65 N N 1.473 120.164 118.700 -0.015 0.000 2.452 65 N HA 0.208 4.947 4.740 -0.002 0.000 0.266 65 N C -0.686 174.798 175.510 -0.044 0.000 1.209 65 N CA 0.123 53.153 53.050 -0.032 0.000 0.929 65 N CB 0.556 39.032 38.487 -0.017 0.000 1.063 65 N HN 0.446 nan 8.380 nan 0.000 0.472 66 L N 1.567 122.741 121.223 -0.081 0.000 2.334 66 L HA 0.654 4.993 4.340 -0.002 0.000 0.273 66 L C -0.045 176.794 176.870 -0.052 0.000 1.013 66 L CA -0.829 53.968 54.840 -0.072 0.000 0.816 66 L CB 1.750 43.742 42.059 -0.112 0.000 1.278 66 L HN 0.480 nan 8.230 nan 0.000 0.431 67 A N 4.025 126.834 122.820 -0.018 0.000 2.646 67 A HA 0.666 4.985 4.320 -0.002 0.000 0.312 67 A C -0.559 177.045 177.584 0.035 0.000 1.245 67 A CA -0.464 51.580 52.037 0.011 0.000 0.755 67 A CB 0.348 19.351 19.000 0.006 0.000 1.132 67 A HN 0.684 nan 8.150 nan 0.000 0.458 68 M N 2.233 121.875 119.600 0.070 0.000 2.080 68 M HA 0.370 4.849 4.480 -0.002 0.000 0.350 68 M C 0.795 177.177 176.300 0.136 0.000 1.173 68 M CA -0.176 55.171 55.300 0.077 0.000 1.052 68 M CB 1.554 34.179 32.600 0.042 0.000 1.577 68 M HN 0.656 nan 8.290 nan 0.000 0.455 69 G N 3.438 112.293 108.800 0.092 0.000 2.396 69 G HA2 0.446 4.404 3.960 -0.002 0.000 0.292 69 G HA3 0.446 4.404 3.960 -0.002 0.000 0.292 69 G C -0.494 174.468 174.900 0.104 0.000 1.106 69 G CA -0.304 44.857 45.100 0.102 0.000 1.055 69 G HN 0.543 nan 8.290 nan 0.000 0.424 70 V N 3.677 123.694 119.914 0.173 0.000 2.513 70 V HA 0.292 4.411 4.120 -0.002 0.000 0.299 70 V C -0.039 176.137 176.094 0.137 0.000 1.035 70 V CA -1.326 61.053 62.300 0.132 0.000 0.889 70 V CB 1.939 33.826 31.823 0.107 0.000 0.988 70 V HN 0.747 nan 8.190 nan 0.000 0.440 71 N N 4.179 122.928 118.700 0.081 0.000 2.437 71 N HA 0.241 4.980 4.740 -0.002 0.000 0.243 71 N C 0.863 176.424 175.510 0.086 0.000 1.041 71 N CA -0.169 52.925 53.050 0.074 0.000 0.940 71 N CB 1.213 39.728 38.487 0.046 0.000 1.133 71 N HN 0.678 nan 8.380 nan 0.000 0.506 72 L N 2.264 123.558 121.223 0.120 0.000 2.187 72 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 72 L C 1.844 178.765 176.870 0.086 0.000 1.100 72 L CA 1.054 55.977 54.840 0.139 0.000 0.765 72 L CB -0.460 41.693 42.059 0.157 0.000 0.904 72 L HN 0.497 nan 8.230 nan 0.000 0.437 73 T N -1.050 113.538 114.554 0.058 0.000 2.737 73 T HA -0.123 4.226 4.350 -0.002 0.000 0.265 73 T C 2.163 176.880 174.700 0.029 0.000 1.038 73 T CA 1.586 63.709 62.100 0.038 0.000 1.144 73 T CB -0.052 68.833 68.868 0.030 0.000 0.866 73 T HN 0.290 nan 8.240 nan 0.000 0.434 74 S N 1.255 116.971 115.700 0.027 0.000 2.368 74 S HA 0.009 4.477 4.470 -0.002 0.000 0.225 74 S C 2.044 176.645 174.600 0.003 0.000 1.030 74 S CA 0.961 59.170 58.200 0.015 0.000 0.999 74 S CB -0.371 62.839 63.200 0.016 0.000 0.844 74 S HN 0.373 nan 8.310 nan 0.000 0.459 75 M N 0.943 120.547 119.600 0.006 0.000 2.175 75 M HA -0.084 4.394 4.480 -0.002 0.000 0.264 75 M C 2.310 178.611 176.300 0.001 0.000 1.063 75 M CA 1.089 56.380 55.300 -0.015 0.000 1.119 75 M CB -0.200 32.379 32.600 -0.036 0.000 1.377 75 M HN 0.318 nan 8.290 nan 0.000 0.415 76 S N 0.331 116.043 115.700 0.021 0.000 2.368 76 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 76 S C 1.734 176.327 174.600 -0.011 0.000 1.029 76 S CA 1.301 59.512 58.200 0.017 0.000 0.988 76 S CB -0.055 63.164 63.200 0.032 0.000 0.838 76 S HN 0.466 nan 8.310 nan 0.000 0.462 77 K N 0.541 120.933 120.400 -0.014 0.000 2.063 77 K HA -0.050 4.269 4.320 -0.002 0.000 0.208 77 K C 2.013 178.569 176.600 -0.073 0.000 1.048 77 K CA 1.619 57.889 56.287 -0.029 0.000 0.928 77 K CB -0.338 32.155 32.500 -0.012 0.000 0.713 77 K HN 0.416 nan 8.250 nan 0.000 0.442 78 I N 1.118 121.634 120.570 -0.090 0.000 2.179 78 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 78 I C 2.202 178.261 176.117 -0.096 0.000 1.088 78 I CA 1.227 62.412 61.300 -0.192 0.000 1.357 78 I CB -0.200 37.717 38.000 -0.138 0.000 1.051 78 I HN 0.157 nan 8.210 nan 0.000 0.409 79 L N 0.305 121.511 121.223 -0.028 0.000 2.201 79 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 79 L C 2.441 179.193 176.870 -0.197 0.000 1.105 79 L CA 0.840 55.633 54.840 -0.080 0.000 0.775 79 L CB -0.501 41.537 42.059 -0.035 0.000 0.913 79 L HN 0.180 nan 8.230 nan 0.000 0.440 80 K N -0.270 120.055 120.400 -0.126 0.000 2.280 80 K HA -0.111 4.208 4.320 -0.002 0.000 0.202 80 K C 1.912 178.432 176.600 -0.134 0.000 1.047 80 K CA 1.022 57.243 56.287 -0.111 0.000 0.942 80 K CB -0.581 31.882 32.500 -0.062 0.000 0.739 80 K HN 0.411 nan 8.250 nan 0.000 0.457 81 C N 0.904 120.109 119.300 -0.157 0.000 2.522 81 C HA 0.205 4.663 4.460 -0.002 0.000 0.271 81 C C 1.309 176.198 174.990 -0.168 0.000 1.425 81 C CA -0.661 58.305 59.018 -0.087 0.000 1.751 81 C CB -1.128 26.543 27.740 -0.116 0.000 1.775 81 C HN 0.254 nan 8.230 nan 0.000 0.557 82 A N 0.900 123.382 122.820 -0.563 0.000 2.301 82 A HA 0.586 4.905 4.320 -0.002 0.000 0.298 82 A C 0.673 178.032 177.584 -0.376 0.000 1.185 82 A CA 0.151 51.672 52.037 -0.860 0.000 0.830 82 A CB 0.152 18.224 19.000 -1.547 0.000 1.112 82 A HN 0.460 nan 8.150 nan 0.000 0.508 83 G N 1.097 109.760 108.800 -0.228 0.000 2.491 83 G HA2 0.206 4.165 3.960 -0.002 0.000 0.242 83 G HA3 0.206 4.165 3.960 -0.002 0.000 0.242 83 G C 0.560 175.387 174.900 -0.122 0.000 1.266 83 G CA -0.472 44.555 45.100 -0.121 0.000 0.844 83 G HN 0.803 nan 8.290 nan 0.000 0.571 84 N N 0.934 119.584 118.700 -0.082 0.000 2.430 84 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 84 N C 1.824 177.305 175.510 -0.049 0.000 1.032 84 N CA 1.388 54.399 53.050 -0.065 0.000 0.893 84 N CB 0.258 38.718 38.487 -0.045 0.000 0.957 84 N HN 0.798 nan 8.380 nan 0.000 0.442 85 E N 0.876 121.052 120.200 -0.040 0.000 2.460 85 E HA 0.042 4.391 4.350 -0.002 0.000 0.200 85 E C 0.125 176.715 176.600 -0.016 0.000 1.011 85 E CA -0.174 56.212 56.400 -0.022 0.000 0.912 85 E CB -0.023 29.670 29.700 -0.012 0.000 0.953 85 E HN 0.205 nan 8.360 nan 0.000 0.494 86 D N -0.276 120.105 120.400 -0.032 0.000 2.419 86 D HA 0.216 4.855 4.640 -0.002 0.000 0.236 86 D C -0.136 176.176 176.300 0.020 0.000 1.165 86 D CA 0.029 54.025 54.000 -0.007 0.000 0.882 86 D CB 0.852 41.624 40.800 -0.046 0.000 1.201 86 D HN 0.280 nan 8.370 nan 0.000 0.443 87 I N 2.152 122.760 120.570 0.064 0.000 2.304 87 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 87 I C 0.170 176.372 176.117 0.143 0.000 1.018 87 I CA -0.231 61.118 61.300 0.082 0.000 1.260 87 I CB 0.695 38.737 38.000 0.071 0.000 1.390 87 I HN 0.096 nan 8.210 nan 0.000 0.475 88 I N 5.878 126.543 120.570 0.158 0.000 2.353 88 I HA 0.333 4.502 4.170 -0.002 0.000 0.293 88 I C -0.146 176.077 176.117 0.176 0.000 0.992 88 I CA -0.259 61.188 61.300 0.245 0.000 1.268 88 I CB 1.258 39.417 38.000 0.264 0.000 1.387 88 I HN 0.498 nan 8.210 nan 0.000 0.478 89 T N 7.161 121.789 114.554 0.124 0.000 2.792 89 T HA 0.565 4.914 4.350 -0.002 0.000 0.280 89 T C -0.252 174.422 174.700 -0.043 0.000 0.990 89 T CA -0.549 61.561 62.100 0.018 0.000 0.960 89 T CB 1.178 70.029 68.868 -0.028 0.000 0.939 89 T HN 0.276 nan 8.240 nan 0.000 0.439 90 L N 3.466 124.616 121.223 -0.122 0.000 2.296 90 L HA 0.681 5.020 4.340 -0.002 0.000 0.286 90 L C 0.260 176.867 176.870 -0.438 0.000 1.023 90 L CA -0.786 53.948 54.840 -0.177 0.000 0.812 90 L CB 1.444 43.486 42.059 -0.029 0.000 1.223 90 L HN 0.439 nan 8.230 nan 0.000 0.421 91 R N 2.895 123.227 120.500 -0.280 0.000 2.515 91 R HA 0.818 5.156 4.340 -0.002 0.000 0.291 91 R C -1.651 174.593 176.300 -0.093 0.000 1.046 91 R CA -0.283 55.641 56.100 -0.295 0.000 0.914 91 R CB 1.985 32.152 30.300 -0.221 0.000 1.191 91 R HN 0.765 nan 8.270 nan 0.000 0.435 92 A N 3.368 126.199 122.820 0.019 0.000 2.539 92 A HA 0.652 4.971 4.320 -0.002 0.000 0.296 92 A C -1.420 176.208 177.584 0.074 0.000 1.073 92 A CA -0.840 51.257 52.037 0.101 0.000 0.700 92 A CB 1.854 20.984 19.000 0.217 0.000 1.296 92 A HN 0.643 nan 8.150 nan 0.000 0.405 93 E N 0.362 120.583 120.200 0.035 0.000 2.256 93 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 93 E C -0.013 176.597 176.600 0.016 0.000 0.892 93 E CA -0.043 56.368 56.400 0.019 0.000 0.775 93 E CB 1.428 31.127 29.700 -0.002 0.000 1.207 93 E HN 0.833 nan 8.360 nan 0.000 0.420 98 T N -1.654 112.897 114.554 -0.006 0.000 2.865 98 T HA 0.658 5.007 4.350 -0.002 0.000 0.294 98 T C -1.530 173.162 174.700 -0.013 0.000 1.119 98 T CA -0.564 61.529 62.100 -0.011 0.000 1.007 98 T CB 2.140 70.998 68.868 -0.016 0.000 1.225 98 T HN 1.009 nan 8.240 nan 0.000 0.515 99 L N 1.635 122.843 121.223 -0.025 0.000 2.333 99 L HA 0.856 5.195 4.340 -0.002 0.000 0.280 99 L C -0.337 176.506 176.870 -0.044 0.000 1.004 99 L CA -0.763 54.058 54.840 -0.031 0.000 0.820 99 L CB 1.091 43.111 42.059 -0.065 0.000 1.247 99 L HN 1.101 nan 8.230 nan 0.000 0.416 100 A N 5.767 128.556 122.820 -0.053 0.000 2.276 100 A HA 0.758 5.077 4.320 -0.002 0.000 0.316 100 A C -1.237 176.284 177.584 -0.105 0.000 1.229 100 A CA -0.417 51.573 52.037 -0.079 0.000 0.851 100 A CB 0.384 19.331 19.000 -0.088 0.000 1.165 100 A HN 0.642 nan 8.150 nan 0.000 0.513 101 L N 3.016 124.156 121.223 -0.139 0.000 2.325 101 L HA 0.524 4.863 4.340 -0.002 0.000 0.281 101 L C -0.529 176.107 176.870 -0.389 0.000 1.004 101 L CA -0.325 54.387 54.840 -0.213 0.000 0.823 101 L CB 1.904 43.834 42.059 -0.214 0.000 1.236 101 L HN 0.395 nan 8.230 nan 0.000 0.415 102 V N 3.654 123.403 119.914 -0.275 0.000 2.409 102 V HA 0.451 4.570 4.120 -0.002 0.000 0.291 102 V C -0.717 175.353 176.094 -0.040 0.000 1.020 102 V CA -0.453 61.710 62.300 -0.229 0.000 0.848 102 V CB 1.292 33.047 31.823 -0.113 0.000 0.990 102 V HN 0.343 nan 8.190 nan 0.000 0.430 103 F N 2.605 122.605 119.950 0.084 0.000 2.334 103 F HA 0.487 5.014 4.527 0.001 0.000 0.367 103 F C 0.732 176.560 175.800 0.047 0.000 1.115 103 F CA -1.424 56.619 58.000 0.072 0.000 1.116 103 F CB 0.739 39.802 39.000 0.106 0.000 1.230 103 F HN 0.475 nan 8.300 nan 0.000 0.484 104 E N 2.243 122.570 120.200 0.212 0.000 2.115 104 E HA 0.558 4.906 4.350 -0.002 0.000 0.282 104 E C -0.412 176.250 176.600 0.103 0.000 0.987 104 E CA -0.659 55.812 56.400 0.119 0.000 0.797 104 E CB 1.489 31.235 29.700 0.077 0.000 1.086 104 E HN 0.624 nan 8.360 nan 0.000 0.397 105 A N 5.355 128.227 122.820 0.086 0.000 2.362 105 A HA 0.275 4.594 4.320 -0.002 0.000 0.276 105 A C -1.463 176.145 177.584 0.040 0.000 1.153 105 A CA -1.181 50.892 52.037 0.059 0.000 0.813 105 A CB 0.256 19.291 19.000 0.058 0.000 1.081 105 A HN 0.462 nan 8.150 nan 0.000 0.507 106 P HA -0.047 nan 4.420 nan 0.000 0.215 106 P C 1.035 178.345 177.300 0.018 0.000 1.157 106 P CA 1.678 64.791 63.100 0.022 0.000 0.856 106 P CB -0.019 31.691 31.700 0.017 0.000 0.786 107 N N -0.803 117.906 118.700 0.015 0.000 2.421 107 N HA 0.357 5.096 4.740 -0.002 0.000 0.201 107 N C 0.866 176.384 175.510 0.014 0.000 1.198 107 N CA 0.974 54.032 53.050 0.012 0.000 0.838 107 N CB -0.484 38.008 38.487 0.009 0.000 1.011 107 N HN 0.592 nan 8.380 nan 0.000 0.463 108 Q N -2.583 117.227 119.800 0.018 0.000 2.633 108 Q HA 0.686 5.025 4.340 -0.002 0.000 0.289 108 Q C -0.255 175.757 176.000 0.020 0.000 0.940 108 Q CA 0.070 55.884 55.803 0.018 0.000 0.785 108 Q CB -0.381 28.370 28.738 0.021 0.000 1.467 108 Q HN 0.925 nan 8.270 nan 0.000 0.401 109 E N -0.304 119.906 120.200 0.016 0.000 2.320 109 E HA 0.518 4.867 4.350 -0.002 0.000 0.234 109 E C 0.392 177.001 176.600 0.016 0.000 1.290 109 E CA 0.395 56.804 56.400 0.014 0.000 1.545 109 E CB -0.654 29.051 29.700 0.009 0.000 1.379 109 E HN 1.270 nan 8.360 nan 0.000 0.437 110 K N -0.017 120.399 120.400 0.026 0.000 2.185 110 K HA 0.731 5.050 4.320 -0.002 0.000 0.269 110 K C -0.571 176.055 176.600 0.044 0.000 0.987 110 K CA -0.493 55.814 56.287 0.033 0.000 0.865 110 K CB 1.593 34.120 32.500 0.045 0.000 1.090 110 K HN 0.389 nan 8.250 nan 0.000 0.450 111 V N 2.356 122.288 119.914 0.031 0.000 2.443 111 V HA 0.408 4.527 4.120 -0.002 0.000 0.293 111 V C -0.307 175.791 176.094 0.008 0.000 1.021 111 V CA -0.875 61.442 62.300 0.028 0.000 0.848 111 V CB 1.669 33.493 31.823 0.001 0.000 0.998 111 V HN 0.905 nan 8.190 nan 0.000 0.424 112 S N 3.457 119.191 115.700 0.056 0.000 2.480 112 S HA 0.533 5.002 4.470 -0.002 0.000 0.286 112 S C -0.715 173.772 174.600 -0.188 0.000 1.180 112 S CA -0.407 57.791 58.200 -0.003 0.000 1.075 112 S CB 1.181 64.596 63.200 0.357 0.000 0.996 112 S HN 0.819 nan 8.310 nan 0.000 0.487 113 D N 2.042 122.198 120.400 -0.406 0.000 2.575 113 D HA 0.334 4.973 4.640 -0.002 0.000 0.250 113 D C -1.711 174.252 176.300 -0.561 0.000 1.279 113 D CA -0.327 53.444 54.000 -0.383 0.000 0.925 113 D CB 0.537 41.190 40.800 -0.244 0.000 1.261 113 D HN 0.380 nan 8.370 nan 0.000 0.567 114 Y N 0.945 121.063 120.300 -0.305 0.000 2.377 114 Y HA 0.551 5.099 4.550 -0.004 0.000 0.339 114 Y C 0.890 176.687 175.900 -0.171 0.000 1.011 114 Y CA -0.763 57.209 58.100 -0.214 0.000 1.093 114 Y CB 1.874 40.196 38.460 -0.229 0.000 1.201 114 Y HN 0.369 nan 8.280 nan 0.000 0.455 115 E N 4.046 124.254 120.200 0.014 0.000 2.141 115 E HA 0.490 4.839 4.350 -0.002 0.000 0.259 115 E C -1.117 175.489 176.600 0.011 0.000 0.883 115 E CA -0.833 55.559 56.400 -0.014 0.000 0.744 115 E CB 1.492 31.169 29.700 -0.037 0.000 1.150 115 E HN 0.751 nan 8.360 nan 0.000 0.420 116 M N 2.599 122.199 119.600 -0.001 0.000 2.157 116 M HA 0.380 4.859 4.480 -0.002 0.000 0.354 116 M C -0.411 175.883 176.300 -0.010 0.000 1.170 116 M CA -0.516 54.782 55.300 -0.003 0.000 1.060 116 M CB 0.640 33.226 32.600 -0.024 0.000 1.615 116 M HN 0.337 nan 8.290 nan 0.000 0.460 117 K N 4.844 125.243 120.400 -0.001 0.000 2.412 117 K HA 0.273 4.592 4.320 -0.002 0.000 0.281 117 K C -0.777 175.823 176.600 -0.000 0.000 1.027 117 K CA 0.067 56.354 56.287 0.000 0.000 0.989 117 K CB 0.506 33.010 32.500 0.006 0.000 0.935 117 K HN 0.662 nan 8.250 nan 0.000 0.475 118 L N 3.492 124.715 121.223 0.001 0.000 2.416 118 L HA 0.559 4.898 4.340 -0.002 0.000 0.263 118 L C 0.239 177.119 176.870 0.016 0.000 1.065 118 L CA -0.995 53.849 54.840 0.008 0.000 0.798 118 L CB 0.837 42.900 42.059 0.007 0.000 1.267 118 L HN 0.648 nan 8.230 nan 0.000 0.467 119 M N -1.618 117.997 119.600 0.025 0.000 2.618 119 M HA 0.518 4.997 4.480 -0.002 0.000 0.281 119 M C -1.764 174.553 176.300 0.029 0.000 1.267 119 M CA -0.877 54.439 55.300 0.026 0.000 0.845 119 M CB 2.317 34.935 32.600 0.030 0.000 1.732 119 M HN 0.199 nan 8.290 nan 0.000 0.461 120 D N 2.686 123.100 120.400 0.024 0.000 2.313 120 D HA 0.462 5.101 4.640 -0.002 0.000 0.239 120 D C -1.110 175.206 176.300 0.026 0.000 1.142 120 D CA 0.042 54.056 54.000 0.023 0.000 0.847 120 D CB 1.421 42.232 40.800 0.018 0.000 1.082 120 D HN 0.531 nan 8.370 nan 0.000 0.480 121 L N 3.478 124.718 121.223 0.029 0.000 2.277 121 L HA 0.207 4.546 4.340 -0.002 0.000 0.284 121 L C -0.202 176.681 176.870 0.021 0.000 1.028 121 L CA -0.641 54.216 54.840 0.028 0.000 0.835 121 L CB 0.989 43.069 42.059 0.035 0.000 1.215 121 L HN 0.075 nan 8.230 nan 0.000 0.425 122 D N 3.986 124.398 120.400 0.020 0.000 2.524 122 D HA 0.298 4.937 4.640 -0.002 0.000 0.222 122 D C -0.078 176.233 176.300 0.019 0.000 1.142 122 D CA 0.097 54.107 54.000 0.017 0.000 0.973 122 D CB 1.100 41.911 40.800 0.017 0.000 1.025 122 D HN 0.046 nan 8.370 nan 0.000 0.519 123 V N -0.177 119.745 119.914 0.013 0.000 3.096 123 V HA 0.337 4.456 4.120 -0.002 0.000 0.319 123 V C 0.590 176.689 176.094 0.009 0.000 1.103 123 V CA -1.253 61.054 62.300 0.012 0.000 1.016 123 V CB 2.122 33.944 31.823 -0.001 0.000 1.090 123 V HN 0.202 nan 8.190 nan 0.000 0.449 124 E N 0.998 121.206 120.200 0.013 0.000 2.265 124 E HA 0.142 4.491 4.350 -0.002 0.000 0.272 124 E C -0.523 176.071 176.600 -0.010 0.000 1.067 124 E CA -0.137 56.271 56.400 0.014 0.000 0.900 124 E CB 0.628 30.354 29.700 0.043 0.000 1.017 124 E HN 0.592 nan 8.360 nan 0.000 0.431 125 Q N 4.320 124.113 119.800 -0.012 0.000 2.322 125 Q HA 0.344 4.683 4.340 -0.002 0.000 0.256 125 Q C -1.207 174.776 176.000 -0.028 0.000 0.960 125 Q CA -0.213 55.575 55.803 -0.025 0.000 0.934 125 Q CB 0.676 29.401 28.738 -0.022 0.000 1.200 125 Q HN 0.521 nan 8.270 nan 0.000 0.435 126 L N 2.521 123.717 121.223 -0.045 0.000 2.365 126 L HA 0.716 5.055 4.340 -0.002 0.000 0.273 126 L C 0.284 177.108 176.870 -0.076 0.000 1.000 126 L CA -1.129 53.678 54.840 -0.055 0.000 0.819 126 L CB 2.073 44.095 42.059 -0.062 0.000 1.284 126 L HN 0.660 nan 8.230 nan 0.000 0.418 127 G N 3.223 111.980 108.800 -0.071 0.000 2.335 127 G HA2 0.665 4.624 3.960 -0.002 0.000 0.316 127 G HA3 0.665 4.624 3.960 -0.002 0.000 0.316 127 G C -0.624 174.215 174.900 -0.102 0.000 1.129 127 G CA -0.401 44.654 45.100 -0.076 0.000 0.899 127 G HN 0.473 nan 8.290 nan 0.000 0.448 128 I N 4.292 124.783 120.570 -0.131 0.000 2.306 128 I HA 0.226 4.395 4.170 -0.002 0.000 0.288 128 I C -1.634 174.439 176.117 -0.074 0.000 1.036 128 I CA -1.676 59.524 61.300 -0.166 0.000 1.221 128 I CB 1.668 39.451 38.000 -0.361 0.000 1.385 128 I HN 0.314 nan 8.210 nan 0.000 0.472 129 P HA 0.078 nan 4.420 nan 0.000 0.276 129 P C -0.326 176.978 177.300 0.006 0.000 1.243 129 P CA -0.328 62.759 63.100 -0.022 0.000 0.768 129 P CB 0.874 32.556 31.700 -0.030 0.000 0.856 130 E N 3.437 123.652 120.200 0.025 0.000 2.081 130 E HA 0.005 4.353 4.350 -0.002 0.000 0.270 130 E C -0.022 176.583 176.600 0.009 0.000 1.180 130 E CA -0.021 56.414 56.400 0.059 0.000 0.926 130 E CB 0.457 30.192 29.700 0.058 0.000 1.035 130 E HN 0.515 nan 8.360 nan 0.000 0.418 131 Q N 1.563 121.339 119.800 -0.040 0.000 2.293 131 Q HA 0.605 4.943 4.340 -0.002 0.000 0.216 131 Q C -0.305 175.554 176.000 -0.235 0.000 1.003 131 Q CA -0.852 54.852 55.803 -0.165 0.000 0.995 131 Q CB 0.401 28.988 28.738 -0.250 0.000 1.172 131 Q HN 0.288 nan 8.270 nan 0.000 0.518 132 E N 0.306 120.344 120.200 -0.270 0.000 2.191 132 E HA 0.442 4.791 4.350 -0.002 0.000 0.278 132 E C -1.796 174.608 176.600 -0.326 0.000 0.972 132 E CA -0.719 55.572 56.400 -0.181 0.000 0.804 132 E CB 0.661 30.316 29.700 -0.076 0.000 1.110 132 E HN 0.447 nan 8.360 nan 0.000 0.394 133 Y N 0.812 121.113 120.300 0.001 0.000 2.387 133 Y HA 0.321 4.870 4.550 -0.002 0.000 0.330 133 Y C 1.788 177.688 175.900 0.000 0.000 1.133 133 Y CA -0.513 57.590 58.100 0.005 0.000 1.152 133 Y CB 2.432 40.893 38.460 0.000 0.000 1.215 133 Y HN 0.544 nan 8.280 nan 0.000 0.466 134 S N 0.063 115.849 115.700 0.143 0.000 2.419 134 S HA -0.070 4.398 4.470 -0.002 0.000 0.233 134 S C 0.053 174.697 174.600 0.073 0.000 1.016 134 S CA 0.776 59.023 58.200 0.079 0.000 0.974 134 S CB -0.178 63.060 63.200 0.063 0.000 0.786 134 S HN 0.606 nan 8.310 nan 0.000 0.492 135 C N 0.662 120.020 119.300 0.095 0.000 2.686 135 C HA 0.656 5.115 4.460 -0.002 0.000 0.318 135 C C -0.610 174.392 174.990 0.020 0.000 1.160 135 C CA -0.848 58.195 59.018 0.043 0.000 1.396 135 C CB 1.632 29.385 27.740 0.022 0.000 1.924 135 C HN 0.098 nan 8.230 nan 0.000 0.471 136 V N 3.909 123.815 119.914 -0.014 0.000 2.419 136 V HA 0.393 4.512 4.120 -0.002 0.000 0.287 136 V C -0.445 175.607 176.094 -0.070 0.000 1.017 136 V CA -0.378 61.886 62.300 -0.060 0.000 0.844 136 V CB 1.509 33.304 31.823 -0.047 0.000 1.011 136 V HN 0.675 nan 8.190 nan 0.000 0.429 137 V N 4.842 124.699 119.914 -0.095 0.000 2.407 137 V HA 0.475 4.593 4.120 -0.002 0.000 0.278 137 V C 0.179 176.203 176.094 -0.117 0.000 1.037 137 V CA -0.658 61.593 62.300 -0.080 0.000 0.900 137 V CB 1.652 33.446 31.823 -0.049 0.000 0.983 137 V HN 0.777 nan 8.190 nan 0.000 0.459 138 K N 7.148 127.494 120.400 -0.090 0.000 2.274 138 K HA 0.797 5.115 4.320 -0.002 0.000 0.262 138 K C -0.859 175.697 176.600 -0.074 0.000 0.961 138 K CA -0.491 55.732 56.287 -0.106 0.000 0.833 138 K CB 1.537 33.986 32.500 -0.085 0.000 1.102 138 K HN 0.905 nan 8.250 nan 0.000 0.436 139 M N 1.723 121.267 119.600 -0.092 0.000 2.721 139 M HA 0.507 4.986 4.480 -0.002 0.000 0.271 139 M C -2.874 173.403 176.300 -0.039 0.000 1.259 139 M CA -2.249 53.027 55.300 -0.040 0.000 0.835 139 M CB 2.178 34.781 32.600 0.006 0.000 1.689 139 M HN 0.138 nan 8.290 nan 0.000 0.470 140 P HA 0.132 nan 4.420 nan 0.000 0.267 140 P C 0.413 177.741 177.300 0.046 0.000 1.209 140 P CA 0.018 63.128 63.100 0.016 0.000 0.763 140 P CB 0.876 32.590 31.700 0.024 0.000 0.816 141 S N 2.593 118.328 115.700 0.059 0.000 2.387 141 S HA -0.179 4.290 4.470 -0.002 0.000 0.230 141 S C 2.158 176.866 174.600 0.179 0.000 1.035 141 S CA 1.480 59.770 58.200 0.149 0.000 1.014 141 S CB -1.613 61.725 63.200 0.229 0.000 0.836 141 S HN 0.523 nan 8.310 nan 0.000 0.466 142 G N 1.349 110.211 108.800 0.104 0.000 2.402 142 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.216 142 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.216 142 G C 1.305 176.224 174.900 0.031 0.000 1.162 142 G CA 0.810 45.946 45.100 0.060 0.000 0.777 142 G HN 0.642 nan 8.290 nan 0.000 0.539 143 E N -0.488 119.735 120.200 0.038 0.000 2.058 143 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 143 E C 2.053 178.647 176.600 -0.011 0.000 0.997 143 E CA 1.129 57.536 56.400 0.012 0.000 0.801 143 E CB -0.340 29.378 29.700 0.030 0.000 0.746 143 E HN 0.327 nan 8.360 nan 0.000 0.450 144 F N 0.886 120.762 119.950 -0.123 0.000 2.095 144 F HA -0.146 4.379 4.527 -0.002 0.000 0.298 144 F C 2.044 177.743 175.800 -0.169 0.000 1.104 144 F CA 1.675 59.563 58.000 -0.186 0.000 1.232 144 F CB -0.742 38.186 39.000 -0.121 0.000 0.987 144 F HN 0.119 nan 8.300 nan 0.000 0.475 145 A N -0.011 122.728 122.820 -0.135 0.000 1.933 145 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 145 A C 2.220 179.650 177.584 -0.256 0.000 1.175 145 A CA 1.763 53.672 52.037 -0.213 0.000 0.628 145 A CB -0.710 18.262 19.000 -0.047 0.000 0.814 145 A HN 0.394 nan 8.150 nan 0.000 0.444 146 R N 0.104 120.490 120.500 -0.189 0.000 2.066 146 R HA 0.008 4.347 4.340 -0.002 0.000 0.232 146 R C 1.826 177.972 176.300 -0.256 0.000 1.131 146 R CA 1.676 57.669 56.100 -0.178 0.000 0.955 146 R CB -0.720 29.515 30.300 -0.109 0.000 0.851 146 R HN 0.537 nan 8.270 nan 0.000 0.432 147 I N -0.241 120.139 120.570 -0.317 0.000 2.091 147 I HA -0.459 3.710 4.170 -0.002 0.000 0.239 147 I C 2.299 178.153 176.117 -0.438 0.000 1.061 147 I CA 1.715 62.777 61.300 -0.395 0.000 1.317 147 I CB -0.410 37.238 38.000 -0.586 0.000 1.031 147 I HN 0.281 nan 8.210 nan 0.000 0.401 148 C N -0.024 118.931 119.300 -0.576 0.000 2.413 148 C HA -0.171 4.288 4.460 -0.002 0.000 0.276 148 C C 2.955 177.701 174.990 -0.408 0.000 1.248 148 C CA 0.921 59.629 59.018 -0.518 0.000 1.742 148 C CB -1.281 26.059 27.740 -0.667 0.000 2.017 148 C HN 0.440 nan 8.230 nan 0.000 0.481 149 R N 0.907 121.172 120.500 -0.392 0.000 2.066 149 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 149 R C 1.753 177.685 176.300 -0.613 0.000 1.131 149 R CA 1.838 57.696 56.100 -0.402 0.000 0.955 149 R CB -0.294 29.834 30.300 -0.287 0.000 0.851 149 R HN 0.466 nan 8.270 nan 0.000 0.432 150 D N 0.559 120.676 120.400 -0.472 0.000 2.087 150 D HA -0.183 4.455 4.640 -0.002 0.000 0.192 150 D C 1.894 177.969 176.300 -0.375 0.000 0.993 150 D CA 1.334 55.076 54.000 -0.429 0.000 0.828 150 D CB -0.328 40.349 40.800 -0.206 0.000 0.968 150 D HN 0.236 nan 8.370 nan 0.000 0.448 151 L N 0.686 121.753 121.223 -0.260 0.000 2.261 151 L HA -0.130 4.209 4.340 -0.002 0.000 0.216 151 L C 2.333 179.111 176.870 -0.153 0.000 1.114 151 L CA 0.616 55.363 54.840 -0.155 0.000 0.777 151 L CB -0.322 41.677 42.059 -0.101 0.000 0.910 151 L HN -0.063 nan 8.230 nan 0.000 0.440 152 S N -1.253 114.295 115.700 -0.253 0.000 2.399 152 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 152 S C 1.767 176.336 174.600 -0.052 0.000 1.022 152 S CA 0.896 58.984 58.200 -0.186 0.000 0.983 152 S CB -0.327 62.721 63.200 -0.253 0.000 0.803 152 S HN 0.497 nan 8.310 nan 0.000 0.480 153 H N 0.684 119.712 119.070 -0.071 0.000 2.495 153 H HA 0.141 4.696 4.556 -0.002 0.000 0.287 153 H C 1.747 177.051 175.328 -0.040 0.000 1.033 153 H CA 0.558 56.573 56.048 -0.055 0.000 1.307 153 H CB -0.095 29.636 29.762 -0.052 0.000 1.401 153 H HN 0.372 nan 8.280 nan 0.000 0.555 154 I N -1.382 119.228 120.570 0.066 0.000 2.729 154 I HA 0.235 4.404 4.170 -0.002 0.000 0.256 154 I C 1.426 177.553 176.117 0.016 0.000 1.115 154 I CA 0.760 62.080 61.300 0.034 0.000 1.446 154 I CB -0.569 37.442 38.000 0.019 0.000 1.176 154 I HN 0.145 nan 8.210 nan 0.000 0.446 155 G N 0.043 108.844 108.800 0.002 0.000 2.749 155 G HA2 0.369 4.328 3.960 -0.002 0.000 0.300 155 G HA3 0.369 4.328 3.960 -0.002 0.000 0.300 155 G C -0.686 174.208 174.900 -0.010 0.000 1.352 155 G CA -0.167 44.933 45.100 0.001 0.000 0.789 155 G HN -0.046 nan 8.290 nan 0.000 0.509 156 D N -0.328 120.072 120.400 -0.000 0.000 2.324 156 D HA 0.321 4.960 4.640 -0.002 0.000 0.212 156 D C 1.241 177.551 176.300 0.016 0.000 0.984 156 D CA 0.924 54.925 54.000 0.001 0.000 0.885 156 D CB 0.762 41.570 40.800 0.014 0.000 0.996 156 D HN 0.538 nan 8.370 nan 0.000 0.505 157 A N 0.547 123.382 122.820 0.025 0.000 2.337 157 A HA 0.614 4.933 4.320 -0.002 0.000 0.331 157 A C -0.838 176.776 177.584 0.051 0.000 1.137 157 A CA -0.583 51.481 52.037 0.045 0.000 0.807 157 A CB 2.158 21.178 19.000 0.033 0.000 1.250 157 A HN -0.039 nan 8.150 nan 0.000 0.468 158 V N 2.307 122.279 119.914 0.095 0.000 2.540 158 V HA 0.559 4.678 4.120 -0.002 0.000 0.302 158 V C -0.946 175.224 176.094 0.126 0.000 1.035 158 V CA -0.447 61.933 62.300 0.133 0.000 0.873 158 V CB 1.773 33.713 31.823 0.195 0.000 0.992 158 V HN 0.695 nan 8.190 nan 0.000 0.428 159 V N 8.572 128.537 119.914 0.086 0.000 2.304 159 V HA 0.423 4.542 4.120 -0.002 0.000 0.269 159 V C 0.186 176.297 176.094 0.029 0.000 1.036 159 V CA -0.267 62.047 62.300 0.024 0.000 0.840 159 V CB 0.831 32.648 31.823 -0.009 0.000 1.036 159 V HN 0.695 nan 8.190 nan 0.000 0.466 160 I N 3.875 124.470 120.570 0.042 0.000 2.322 160 I HA 0.275 4.443 4.170 -0.002 0.000 0.292 160 I C 0.450 176.501 176.117 -0.109 0.000 1.060 160 I CA 0.451 61.705 61.300 -0.077 0.000 1.309 160 I CB 0.841 38.879 38.000 0.062 0.000 1.415 160 I HN 0.461 nan 8.210 nan 0.000 0.492 161 S N 5.620 121.213 115.700 -0.178 0.000 2.438 161 S HA 0.328 4.797 4.470 -0.002 0.000 0.316 161 S C -0.654 173.858 174.600 -0.147 0.000 1.084 161 S CA -0.525 57.602 58.200 -0.120 0.000 1.107 161 S CB 1.267 64.413 63.200 -0.089 0.000 0.981 161 S HN 0.701 nan 8.310 nan 0.000 0.466 162 C N 4.154 123.397 119.300 -0.096 0.000 2.322 162 C HA 0.895 5.354 4.460 -0.002 0.000 0.324 162 C C 0.404 175.365 174.990 -0.048 0.000 1.284 162 C CA -0.106 58.861 59.018 -0.084 0.000 1.606 162 C CB -0.723 26.979 27.740 -0.064 0.000 2.251 162 C HN 1.017 nan 8.230 nan 0.000 0.502 163 A N 3.776 126.570 122.820 -0.044 0.000 2.504 163 A HA 0.829 5.148 4.320 -0.002 0.000 0.285 163 A C 0.770 178.341 177.584 -0.021 0.000 1.261 163 A CA 0.291 52.312 52.037 -0.027 0.000 0.741 163 A CB 0.321 19.306 19.000 -0.026 0.000 1.327 163 A HN 0.998 nan 8.150 nan 0.000 0.441 164 K N -1.143 119.249 120.400 -0.014 0.000 2.057 164 K HA 0.030 4.349 4.320 -0.002 0.000 0.206 164 K C 1.827 178.422 176.600 -0.009 0.000 1.050 164 K CA 2.696 58.977 56.287 -0.010 0.000 0.935 164 K CB -1.911 30.585 32.500 -0.007 0.000 0.715 164 K HN 1.079 nan 8.250 nan 0.000 0.439 165 D N -0.287 120.108 120.400 -0.009 0.000 2.088 165 D HA 0.289 4.928 4.640 -0.002 0.000 0.191 165 D C 1.385 177.683 176.300 -0.004 0.000 0.992 165 D CA 2.057 56.054 54.000 -0.005 0.000 0.831 165 D CB -0.357 40.440 40.800 -0.005 0.000 0.973 165 D HN 0.909 nan 8.370 nan 0.000 0.447 166 G N -2.609 106.185 108.800 -0.010 0.000 2.570 166 G HA2 0.471 4.430 3.960 -0.002 0.000 0.310 166 G HA3 0.471 4.430 3.960 -0.002 0.000 0.310 166 G C -1.549 173.331 174.900 -0.033 0.000 1.266 166 G CA 0.461 45.557 45.100 -0.008 0.000 0.825 166 G HN 0.909 nan 8.290 nan 0.000 0.483 167 V N -0.216 119.674 119.914 -0.040 0.000 2.715 167 V HA 0.870 4.988 4.120 -0.002 0.000 0.310 167 V C -0.831 175.162 176.094 -0.168 0.000 1.054 167 V CA -0.827 61.388 62.300 -0.142 0.000 0.928 167 V CB 1.811 33.525 31.823 -0.181 0.000 1.007 167 V HN 0.855 nan 8.190 nan 0.000 0.437 168 K N 4.480 124.701 120.400 -0.297 0.000 2.397 168 K HA 0.621 4.940 4.320 -0.002 0.000 0.253 168 K C -1.988 174.407 176.600 -0.342 0.000 0.932 168 K CA -0.474 55.701 56.287 -0.187 0.000 0.795 168 K CB 1.586 34.041 32.500 -0.076 0.000 1.159 168 K HN 0.551 nan 8.250 nan 0.000 0.424 169 F N 1.609 121.584 119.950 0.042 0.000 2.467 169 F HA 0.438 4.964 4.527 -0.002 0.000 0.336 169 F C -0.240 175.572 175.800 0.020 0.000 1.123 169 F CA -0.567 57.460 58.000 0.045 0.000 0.964 169 F CB 2.299 41.327 39.000 0.047 0.000 1.136 169 F HN 0.313 nan 8.300 nan 0.000 0.447 170 S N 1.622 117.421 115.700 0.164 0.000 2.548 170 S HA 0.953 5.422 4.470 -0.002 0.000 0.286 170 S C -0.936 173.707 174.600 0.071 0.000 1.098 170 S CA -0.910 57.345 58.200 0.092 0.000 0.930 170 S CB 2.104 65.334 63.200 0.049 0.000 1.070 170 S HN 0.814 nan 8.310 nan 0.000 0.480 171 A N 1.312 124.159 122.820 0.044 0.000 2.539 171 A HA 0.918 5.237 4.320 -0.002 0.000 0.296 171 A C -0.849 176.746 177.584 0.018 0.000 1.073 171 A CA -0.733 51.320 52.037 0.027 0.000 0.700 171 A CB 1.715 20.723 19.000 0.013 0.000 1.296 171 A HN 0.642 nan 8.150 nan 0.000 0.405 172 S N -0.861 114.847 115.700 0.013 0.000 2.549 172 S HA 0.910 5.379 4.470 -0.002 0.000 0.280 172 S C 0.027 174.632 174.600 0.009 0.000 1.109 172 S CA -0.012 58.194 58.200 0.011 0.000 0.905 172 S CB 1.997 65.202 63.200 0.008 0.000 1.081 172 S HN 1.794 nan 8.310 nan 0.000 0.477 173 G N 0.499 109.304 108.800 0.009 0.000 2.706 173 G HA2 0.473 4.432 3.960 -0.002 0.000 0.307 173 G HA3 0.473 4.432 3.960 -0.002 0.000 0.307 173 G C -0.347 174.557 174.900 0.007 0.000 1.307 173 G CA -0.632 44.473 45.100 0.008 0.000 0.790 173 G HN 0.569 nan 8.290 nan 0.000 0.503 174 E N -0.684 119.519 120.200 0.006 0.000 2.204 174 E HA -0.091 4.257 4.350 -0.002 0.000 0.194 174 E C 2.426 179.028 176.600 0.003 0.000 0.989 174 E CA 1.277 57.679 56.400 0.004 0.000 0.824 174 E CB -0.158 29.543 29.700 0.002 0.000 0.756 174 E HN 0.383 nan 8.360 nan 0.000 0.477 175 L N -3.012 118.214 121.223 0.004 0.000 2.341 175 L HA 0.331 4.669 4.340 -0.002 0.000 0.214 175 L C 1.065 177.938 176.870 0.005 0.000 1.115 175 L CA 0.945 55.788 54.840 0.003 0.000 0.820 175 L CB -0.058 42.003 42.059 0.003 0.000 0.944 175 L HN 0.037 nan 8.230 nan 0.000 0.452 176 G N -0.089 108.715 108.800 0.007 0.000 2.347 176 G HA2 0.070 4.029 3.960 -0.002 0.000 0.224 176 G HA3 0.070 4.029 3.960 -0.002 0.000 0.224 176 G C -1.690 173.216 174.900 0.010 0.000 1.318 176 G CA -0.222 44.883 45.100 0.007 0.000 1.016 176 G HN 0.552 nan 8.290 nan 0.000 0.469 177 N N 0.052 118.759 118.700 0.011 0.000 2.321 177 N HA 0.684 5.423 4.740 -0.002 0.000 0.290 177 N C -0.278 175.242 175.510 0.016 0.000 1.212 177 N CA -0.041 53.017 53.050 0.013 0.000 0.767 177 N CB 2.192 40.686 38.487 0.012 0.000 1.494 177 N HN 1.356 nan 8.380 nan 0.000 0.479 178 G N -0.252 108.559 108.800 0.019 0.000 2.524 178 G HA2 0.450 4.409 3.960 -0.002 0.000 0.310 178 G HA3 0.450 4.409 3.960 -0.002 0.000 0.310 178 G C -1.447 173.473 174.900 0.034 0.000 1.279 178 G CA -0.489 44.624 45.100 0.022 0.000 0.974 178 G HN 0.632 nan 8.290 nan 0.000 0.484 179 N N 0.283 119.006 118.700 0.038 0.000 2.500 179 N HA 0.424 5.163 4.740 -0.002 0.000 0.291 179 N C -1.174 174.377 175.510 0.068 0.000 1.092 179 N CA -0.519 52.564 53.050 0.054 0.000 0.890 179 N CB 1.423 39.933 38.487 0.038 0.000 1.466 179 N HN 0.371 nan 8.380 nan 0.000 0.507 180 I N 1.871 122.510 120.570 0.116 0.000 2.354 180 I HA 0.325 4.494 4.170 -0.002 0.000 0.286 180 I C -0.139 176.089 176.117 0.185 0.000 1.007 180 I CA -0.901 60.480 61.300 0.135 0.000 1.167 180 I CB 1.391 39.458 38.000 0.113 0.000 1.320 180 I HN 0.212 nan 8.210 nan 0.000 0.458 181 K N 7.651 128.121 120.400 0.117 0.000 2.293 181 K HA 0.565 4.884 4.320 -0.002 0.000 0.267 181 K C -1.294 175.366 176.600 0.100 0.000 1.010 181 K CA -0.182 56.162 56.287 0.096 0.000 0.875 181 K CB 0.699 33.229 32.500 0.051 0.000 1.106 181 K HN 0.557 nan 8.250 nan 0.000 0.450 182 L N 3.042 124.340 121.223 0.125 0.000 2.309 182 L HA 0.466 4.805 4.340 -0.002 0.000 0.282 182 L C -0.219 176.689 176.870 0.064 0.000 1.036 182 L CA -0.748 54.159 54.840 0.112 0.000 0.806 182 L CB 1.938 44.105 42.059 0.180 0.000 1.220 182 L HN 0.647 nan 8.230 nan 0.000 0.429 183 S N 1.499 117.227 115.700 0.047 0.000 2.593 183 S HA 0.370 4.839 4.470 -0.002 0.000 0.297 183 S C -0.247 174.368 174.600 0.025 0.000 1.112 183 S CA -0.777 57.440 58.200 0.028 0.000 1.043 183 S CB 2.006 65.220 63.200 0.022 0.000 1.054 183 S HN 0.509 nan 8.310 nan 0.000 0.516 195 V N 2.612 122.531 119.914 0.008 0.000 2.407 195 V HA 0.780 4.899 4.120 -0.002 0.000 0.291 195 V C 0.131 176.227 176.094 0.003 0.000 1.018 195 V CA 0.159 62.465 62.300 0.011 0.000 0.842 195 V CB 1.688 33.531 31.823 0.034 0.000 0.996 195 V HN 1.290 nan 8.190 nan 0.000 0.426 196 T N 2.917 117.465 114.554 -0.009 0.000 2.876 196 T HA 0.832 5.181 4.350 -0.002 0.000 0.289 196 T C -0.810 173.878 174.700 -0.020 0.000 1.014 196 T CA -0.601 61.490 62.100 -0.014 0.000 0.986 196 T CB 1.881 70.738 68.868 -0.018 0.000 1.021 196 T HN 0.330 nan 8.240 nan 0.000 0.458 197 I N 1.503 122.063 120.570 -0.016 0.000 2.410 197 I HA 0.557 4.726 4.170 -0.002 0.000 0.286 197 I C 0.509 176.617 176.117 -0.015 0.000 1.009 197 I CA -0.873 60.416 61.300 -0.019 0.000 1.111 197 I CB 1.664 39.654 38.000 -0.016 0.000 1.262 197 I HN 0.965 nan 8.210 nan 0.000 0.443 198 E N 7.698 127.888 120.200 -0.016 0.000 2.360 198 E HA 0.311 4.660 4.350 -0.002 0.000 0.253 198 E C -0.237 176.364 176.600 0.002 0.000 1.189 198 E CA -0.470 55.926 56.400 -0.008 0.000 1.252 198 E CB 0.851 30.546 29.700 -0.009 0.000 1.408 198 E HN 0.648 nan 8.360 nan 0.000 0.464 199 M N 1.532 121.132 119.600 0.000 0.000 2.180 199 M HA 0.299 4.778 4.480 -0.002 0.000 0.358 199 M C -0.387 175.918 176.300 0.008 0.000 1.233 199 M CA -0.149 55.154 55.300 0.005 0.000 1.114 199 M CB 0.926 33.525 32.600 -0.002 0.000 1.594 199 M HN 0.327 nan 8.290 nan 0.000 0.467 200 N N 2.826 121.534 118.700 0.014 0.000 2.511 200 N HA 0.139 4.878 4.740 -0.002 0.000 0.190 200 N C -0.657 174.858 175.510 0.008 0.000 1.037 200 N CA 0.713 53.770 53.050 0.010 0.000 0.895 200 N CB 0.493 38.988 38.487 0.013 0.000 1.149 200 N HN 0.676 nan 8.380 nan 0.000 0.437 201 E N 0.640 120.847 120.200 0.012 0.000 2.288 201 E HA 0.432 4.781 4.350 -0.002 0.000 0.268 201 E C -2.729 173.876 176.600 0.009 0.000 0.885 201 E CA -2.040 54.365 56.400 0.008 0.000 0.767 201 E CB 2.369 32.075 29.700 0.010 0.000 1.220 201 E HN -0.022 nan 8.360 nan 0.000 0.427 202 P HA 0.080 nan 4.420 nan 0.000 0.271 202 P C -0.948 176.353 177.300 0.002 0.000 1.216 202 P CA -0.238 62.860 63.100 -0.003 0.000 0.776 202 P CB 0.640 32.334 31.700 -0.009 0.000 0.881 203 V N 2.906 122.821 119.914 0.001 0.000 2.823 203 V HA 0.547 4.666 4.120 -0.002 0.000 0.312 203 V C -0.310 175.779 176.094 -0.008 0.000 1.072 203 V CA -0.623 61.684 62.300 0.011 0.000 0.937 203 V CB 1.898 33.748 31.823 0.044 0.000 1.013 203 V HN 0.470 nan 8.190 nan 0.000 0.430 204 Q N 2.809 122.600 119.800 -0.014 0.000 2.295 204 Q HA 0.732 5.071 4.340 -0.002 0.000 0.259 204 Q C -2.102 173.861 176.000 -0.062 0.000 0.966 204 Q CA -0.391 55.389 55.803 -0.037 0.000 0.763 204 Q CB 1.913 30.627 28.738 -0.041 0.000 1.283 204 Q HN 0.766 nan 8.270 nan 0.000 0.445 205 L N 1.643 122.808 121.223 -0.097 0.000 2.371 205 L HA 0.655 4.994 4.340 -0.002 0.000 0.262 205 L C -0.588 176.007 176.870 -0.458 0.000 1.006 205 L CA -0.766 53.899 54.840 -0.291 0.000 0.818 205 L CB 2.764 44.644 42.059 -0.299 0.000 1.354 205 L HN 0.489 nan 8.230 nan 0.000 0.415 206 T N 1.444 115.620 114.554 -0.631 0.000 2.797 206 T HA 0.706 5.055 4.350 -0.002 0.000 0.279 206 T C -0.987 173.292 174.700 -0.702 0.000 0.991 206 T CA -0.246 61.577 62.100 -0.461 0.000 0.979 206 T CB 0.606 69.344 68.868 -0.218 0.000 0.943 206 T HN 0.111 nan 8.240 nan 0.000 0.444 207 F N 0.937 120.927 119.950 0.065 0.000 2.576 207 F HA 0.657 5.183 4.527 -0.002 0.000 0.313 207 F C 0.329 176.162 175.800 0.055 0.000 1.078 207 F CA -1.533 56.508 58.000 0.070 0.000 0.921 207 F CB 1.307 40.368 39.000 0.101 0.000 1.232 207 F HN 0.599 nan 8.300 nan 0.000 0.459 208 A N 2.803 125.780 122.820 0.262 0.000 2.451 208 A HA 0.381 4.700 4.320 -0.002 0.000 0.266 208 A C 0.916 178.578 177.584 0.130 0.000 1.119 208 A CA -0.191 51.962 52.037 0.193 0.000 0.786 208 A CB -0.078 19.091 19.000 0.282 0.000 1.061 208 A HN 0.967 nan 8.150 nan 0.000 0.503 209 L N 2.293 123.533 121.223 0.028 0.000 2.131 209 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 209 L C 2.696 179.434 176.870 -0.220 0.000 1.092 209 L CA 1.636 56.417 54.840 -0.099 0.000 0.759 209 L CB -0.403 41.583 42.059 -0.121 0.000 0.903 209 L HN 0.941 nan 8.230 nan 0.000 0.435 210 R N -0.470 119.913 120.500 -0.196 0.000 2.113 210 R HA -0.257 4.082 4.340 -0.002 0.000 0.244 210 R C 2.311 178.204 176.300 -0.679 0.000 1.142 210 R CA 2.267 58.113 56.100 -0.423 0.000 0.953 210 R CB -0.410 29.717 30.300 -0.289 0.000 0.860 210 R HN 0.301 nan 8.270 nan 0.000 0.438 211 Y N 0.244 120.373 120.300 -0.286 0.000 2.220 211 Y HA -0.081 4.467 4.550 -0.002 0.000 0.291 211 Y C 2.226 177.522 175.900 -1.006 0.000 1.129 211 Y CA 0.944 58.826 58.100 -0.365 0.000 1.161 211 Y CB -0.168 38.153 38.460 -0.232 0.000 0.997 211 Y HN 0.025 nan 8.280 nan 0.000 0.522 212 L N 0.015 120.835 121.223 -0.671 0.000 2.079 212 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 212 L C 1.820 178.410 176.870 -0.468 0.000 1.081 212 L CA 1.202 55.675 54.840 -0.613 0.000 0.752 212 L CB -0.508 41.379 42.059 -0.287 0.000 0.896 212 L HN 0.322 nan 8.230 nan 0.000 0.433 213 N N -0.542 117.863 118.700 -0.493 0.000 2.453 213 N HA -0.120 4.618 4.740 -0.002 0.000 0.183 213 N C 1.626 176.901 175.510 -0.392 0.000 1.041 213 N CA 1.107 53.885 53.050 -0.454 0.000 0.900 213 N CB -0.042 38.144 38.487 -0.501 0.000 0.961 213 N HN 0.236 nan 8.380 nan 0.000 0.443 214 F N 0.063 119.855 119.950 -0.262 0.000 2.270 214 F HA 0.081 4.607 4.527 -0.001 0.000 0.295 214 F C 1.843 177.598 175.800 -0.076 0.000 1.087 214 F CA 0.242 58.164 58.000 -0.131 0.000 1.365 214 F CB -0.584 38.371 39.000 -0.076 0.000 1.056 214 F HN -0.099 nan 8.300 nan 0.000 0.506 215 F N 0.620 120.422 119.950 -0.246 0.000 2.134 215 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 215 F C 2.782 178.315 175.800 -0.445 0.000 1.097 215 F CA 1.490 58.997 58.000 -0.821 0.000 1.264 215 F CB -2.268 36.365 39.000 -0.612 0.000 1.001 215 F HN 0.019 nan 8.300 nan 0.000 0.479 216 T N -1.957 112.611 114.554 0.024 0.000 3.139 216 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 216 T C 1.524 176.190 174.700 -0.057 0.000 1.164 216 T CA 0.760 62.887 62.100 0.046 0.000 1.075 216 T CB -0.560 68.294 68.868 -0.023 0.000 0.904 216 T HN 0.258 nan 8.240 nan 0.000 0.540 217 K N 0.732 121.089 120.400 -0.071 0.000 2.432 217 K HA 0.307 4.625 4.320 -0.002 0.000 0.196 217 K C 2.211 178.758 176.600 -0.088 0.000 1.038 217 K CA 0.631 56.896 56.287 -0.038 0.000 0.986 217 K CB -0.060 32.464 32.500 0.040 0.000 0.782 217 K HN 0.471 nan 8.250 nan 0.000 0.485 218 A N 0.771 123.442 122.820 -0.249 0.000 2.238 218 A HA -0.001 4.318 4.320 -0.002 0.000 0.208 218 A C 1.730 179.030 177.584 -0.473 0.000 1.177 218 A CA 0.615 52.406 52.037 -0.410 0.000 0.804 218 A CB -0.430 18.183 19.000 -0.644 0.000 0.823 218 A HN 0.110 nan 8.150 nan 0.000 0.482 219 T N 1.675 116.090 114.554 -0.231 0.000 2.699 219 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 219 T C -0.345 174.390 174.700 0.058 0.000 1.036 219 T CA 2.100 64.228 62.100 0.048 0.000 1.147 219 T CB -1.041 67.890 68.868 0.105 0.000 0.862 219 T HN 0.439 nan 8.240 nan 0.000 0.446 220 P HA 0.091 nan 4.420 nan 0.000 0.228 220 P C 1.243 178.562 177.300 0.032 0.000 1.151 220 P CA 0.623 63.736 63.100 0.022 0.000 0.770 220 P CB -0.215 31.488 31.700 0.004 0.000 0.786 221 L N -2.223 119.020 121.223 0.033 0.000 2.217 221 L HA 0.007 4.346 4.340 -0.002 0.000 0.211 221 L C 1.126 178.057 176.870 0.102 0.000 1.107 221 L CA 0.802 55.675 54.840 0.055 0.000 0.783 221 L CB -0.114 41.972 42.059 0.044 0.000 0.919 221 L HN -0.014 nan 8.230 nan 0.000 0.442 222 S N -2.153 113.644 115.700 0.161 0.000 2.541 222 S HA 0.229 4.697 4.470 -0.002 0.000 0.271 222 S C 0.710 175.386 174.600 0.128 0.000 1.133 222 S CA -0.189 58.101 58.200 0.149 0.000 0.876 222 S CB 1.680 64.994 63.200 0.191 0.000 1.105 222 S HN 0.147 nan 8.310 nan 0.000 0.470 223 S N 1.665 117.408 115.700 0.072 0.000 2.489 223 S HA 0.139 4.608 4.470 -0.002 0.000 0.228 223 S C 0.828 175.451 174.600 0.039 0.000 0.995 223 S CA 0.859 59.090 58.200 0.052 0.000 0.934 223 S CB -0.657 62.561 63.200 0.030 0.000 0.771 223 S HN 1.082 nan 8.310 nan 0.000 0.522 224 T N -1.426 113.138 114.554 0.017 0.000 2.916 224 T HA 0.765 5.113 4.350 -0.002 0.000 0.292 224 T C -0.932 173.685 174.700 -0.140 0.000 1.055 224 T CA -0.744 61.330 62.100 -0.043 0.000 1.009 224 T CB 1.756 70.593 68.868 -0.053 0.000 1.118 224 T HN 0.241 nan 8.240 nan 0.000 0.497 225 V N 1.280 121.043 119.914 -0.253 0.000 3.007 225 V HA 0.870 4.989 4.120 -0.002 0.000 0.311 225 V C -0.847 174.993 176.094 -0.424 0.000 1.120 225 V CA -0.203 61.788 62.300 -0.515 0.000 0.980 225 V CB 2.400 33.806 31.823 -0.694 0.000 1.033 225 V HN 1.484 nan 8.190 nan 0.000 0.429 226 T N 4.419 118.696 114.554 -0.462 0.000 2.848 226 T HA 0.719 5.068 4.350 -0.002 0.000 0.285 226 T C -1.043 173.410 174.700 -0.410 0.000 0.995 226 T CA -0.597 61.288 62.100 -0.358 0.000 0.970 226 T CB 1.177 69.884 68.868 -0.268 0.000 0.976 226 T HN 0.604 nan 8.240 nan 0.000 0.441 227 L N 2.922 123.930 121.223 -0.358 0.000 2.294 227 L HA 0.550 4.888 4.340 -0.002 0.000 0.283 227 L C 0.065 176.761 176.870 -0.291 0.000 1.015 227 L CA -0.862 53.775 54.840 -0.338 0.000 0.831 227 L CB 1.759 43.650 42.059 -0.280 0.000 1.217 227 L HN 0.658 nan 8.230 nan 0.000 0.420 228 S N 4.778 120.231 115.700 -0.412 0.000 2.429 228 S HA 0.701 5.169 4.470 -0.002 0.000 0.302 228 S C -0.263 174.058 174.600 -0.465 0.000 1.115 228 S CA -0.520 57.349 58.200 -0.552 0.000 1.095 228 S CB 1.039 63.617 63.200 -1.037 0.000 0.987 228 S HN 0.499 nan 8.310 nan 0.000 0.474 229 M N 2.483 122.021 119.600 -0.104 0.000 2.395 229 M HA 0.475 4.953 4.480 -0.002 0.000 0.307 229 M C -0.529 175.952 176.300 0.302 0.000 1.091 229 M CA -0.292 55.089 55.300 0.136 0.000 0.919 229 M CB 2.323 35.000 32.600 0.129 0.000 1.662 229 M HN 0.476 nan 8.290 nan 0.000 0.440 230 S N 1.175 117.091 115.700 0.360 0.000 2.540 230 S HA 0.769 5.237 4.470 -0.002 0.000 0.275 230 S C -0.773 173.929 174.600 0.171 0.000 1.123 230 S CA -0.770 57.568 58.200 0.229 0.000 0.907 230 S CB 1.956 65.253 63.200 0.161 0.000 1.081 230 S HN 0.773 nan 8.310 nan 0.000 0.476 231 A N 1.939 124.818 122.820 0.098 0.000 2.498 231 A HA 0.473 4.792 4.320 -0.002 0.000 0.239 231 A C 1.144 178.768 177.584 0.066 0.000 1.068 231 A CA 1.009 53.086 52.037 0.068 0.000 0.766 231 A CB -1.108 17.913 19.000 0.034 0.000 1.003 231 A HN 1.854 nan 8.150 nan 0.000 0.497 232 D N -1.234 119.200 120.400 0.056 0.000 2.983 232 D HA 0.063 4.702 4.640 -0.002 0.000 0.225 232 D C 0.517 176.869 176.300 0.086 0.000 1.174 232 D CA 1.976 56.008 54.000 0.053 0.000 0.831 232 D CB -2.531 38.287 40.800 0.029 0.000 1.104 232 D HN 2.258 nan 8.370 nan 0.000 0.421 233 V N -5.141 114.857 119.914 0.140 0.000 3.040 233 V HA 0.927 5.046 4.120 -0.002 0.000 0.312 233 V C -2.743 173.515 176.094 0.273 0.000 1.115 233 V CA -2.189 60.218 62.300 0.178 0.000 0.998 233 V CB 2.177 34.096 31.823 0.159 0.000 1.042 233 V HN 0.091 nan 8.190 nan 0.000 0.433 234 P HA 0.287 nan 4.420 nan 0.000 0.269 234 P C -0.581 176.894 177.300 0.291 0.000 1.215 234 P CA -0.180 63.114 63.100 0.323 0.000 0.780 234 P CB 0.416 32.298 31.700 0.304 0.000 0.898 235 L N 3.503 124.800 121.223 0.123 0.000 2.436 235 L HA 0.320 4.659 4.340 -0.002 0.000 0.265 235 L C -0.910 175.833 176.870 -0.212 0.000 1.168 235 L CA -0.034 54.710 54.840 -0.160 0.000 0.815 235 L CB 0.741 42.351 42.059 -0.749 0.000 1.109 235 L HN 0.078 nan 8.230 nan 0.000 0.462 236 V N 4.902 124.580 119.914 -0.394 0.000 2.407 236 V HA 0.438 4.556 4.120 -0.002 0.000 0.291 236 V C -0.510 175.310 176.094 -0.457 0.000 1.018 236 V CA -0.721 61.227 62.300 -0.586 0.000 0.842 236 V CB 1.414 32.787 31.823 -0.751 0.000 0.996 236 V HN 0.522 nan 8.190 nan 0.000 0.426 237 V N 4.278 123.975 119.914 -0.361 0.000 2.313 237 V HA 0.447 4.566 4.120 -0.002 0.000 0.278 237 V C 0.001 175.978 176.094 -0.195 0.000 1.017 237 V CA -0.384 61.767 62.300 -0.248 0.000 0.823 237 V CB 1.381 33.215 31.823 0.018 0.000 1.010 237 V HN 0.986 nan 8.190 nan 0.000 0.443 238 E N 3.903 123.907 120.200 -0.327 0.000 2.183 238 E HA 0.527 4.876 4.350 -0.002 0.000 0.271 238 E C -1.841 174.572 176.600 -0.312 0.000 0.919 238 E CA -0.690 55.568 56.400 -0.238 0.000 0.781 238 E CB 1.520 31.045 29.700 -0.291 0.000 1.140 238 E HN 0.617 nan 8.360 nan 0.000 0.402 239 Y N 3.183 123.471 120.300 -0.020 0.000 2.345 239 Y HA 0.273 4.822 4.550 -0.002 0.000 0.331 239 Y C -0.110 175.807 175.900 0.029 0.000 0.959 239 Y CA -1.030 57.082 58.100 0.020 0.000 1.204 239 Y CB 1.312 39.823 38.460 0.086 0.000 1.135 239 Y HN 0.212 nan 8.280 nan 0.000 0.477 240 K N 4.619 125.084 120.400 0.107 0.000 2.297 240 K HA 0.248 4.566 4.320 -0.002 0.000 0.286 240 K C 0.709 177.367 176.600 0.097 0.000 1.053 240 K CA 0.042 56.387 56.287 0.097 0.000 0.940 240 K CB 1.638 34.161 32.500 0.038 0.000 1.019 240 K HN 0.756 nan 8.250 nan 0.000 0.475 241 I N 1.269 121.884 120.570 0.076 0.000 2.146 241 I HA -0.209 3.960 4.170 -0.002 0.000 0.231 241 I C 0.796 176.922 176.117 0.014 0.000 1.063 241 I CA 1.330 62.652 61.300 0.037 0.000 1.340 241 I CB 0.065 38.066 38.000 0.001 0.000 1.100 241 I HN 0.662 nan 8.210 nan 0.000 0.403 242 A N -0.089 122.726 122.820 -0.009 0.000 3.134 242 A HA 0.198 4.516 4.320 -0.002 0.000 0.237 242 A C -0.045 177.523 177.584 -0.026 0.000 1.233 242 A CA -0.372 51.656 52.037 -0.015 0.000 1.112 242 A CB -0.331 18.654 19.000 -0.026 0.000 1.365 242 A HN 0.472 nan 8.150 nan 0.000 0.796 243 D N -0.986 119.406 120.400 -0.012 0.000 3.006 243 D HA -0.297 4.342 4.640 -0.002 0.000 0.208 243 D C 1.010 177.291 176.300 -0.030 0.000 1.116 243 D CA 2.007 55.999 54.000 -0.012 0.000 0.998 243 D CB -1.023 39.770 40.800 -0.011 0.000 1.124 243 D HN 0.762 nan 8.370 nan 0.000 0.413 244 M N -0.068 119.498 119.600 -0.057 0.000 2.193 244 M HA 0.151 4.630 4.480 -0.002 0.000 0.265 244 M C 1.158 177.401 176.300 -0.095 0.000 1.071 244 M CA 2.409 57.647 55.300 -0.104 0.000 1.140 244 M CB 0.402 32.902 32.600 -0.166 0.000 1.369 244 M HN 0.214 nan 8.290 nan 0.000 0.423 245 G N -1.380 107.375 108.800 -0.076 0.000 2.498 245 G HA2 0.256 4.215 3.960 -0.002 0.000 0.181 245 G HA3 0.256 4.215 3.960 -0.002 0.000 0.181 245 G C -1.532 173.340 174.900 -0.047 0.000 1.169 245 G CA -0.216 44.809 45.100 -0.125 0.000 0.992 245 G HN 0.613 nan 8.290 nan 0.000 0.490 246 H N -1.783 117.270 119.070 -0.028 0.000 2.932 246 H HA 0.736 5.291 4.556 -0.002 0.000 0.307 246 H C -2.282 173.015 175.328 -0.052 0.000 1.391 246 H CA -0.852 55.181 56.048 -0.025 0.000 1.130 246 H CB 1.779 31.520 29.762 -0.034 0.000 1.836 246 H HN 1.054 nan 8.280 nan 0.000 0.522 247 L N 1.438 122.773 121.223 0.187 0.000 2.441 247 L HA 0.438 4.777 4.340 -0.002 0.000 0.270 247 L C -1.199 175.642 176.870 -0.048 0.000 0.973 247 L CA -0.285 54.550 54.840 -0.007 0.000 0.842 247 L CB 1.640 43.648 42.059 -0.084 0.000 1.239 247 L HN 0.617 nan 8.230 nan 0.000 0.406 248 K N 4.698 124.998 120.400 -0.167 0.000 2.221 248 K HA 0.549 4.868 4.320 -0.002 0.000 0.258 248 K C -1.712 174.599 176.600 -0.481 0.000 0.944 248 K CA -0.575 55.545 56.287 -0.278 0.000 0.823 248 K CB 1.970 34.328 32.500 -0.236 0.000 1.113 248 K HN 0.427 nan 8.250 nan 0.000 0.431 249 Y N 1.575 121.590 120.300 -0.475 0.000 2.328 249 Y HA 0.298 4.846 4.550 -0.002 0.000 0.336 249 Y C -0.775 174.709 175.900 -0.693 0.000 0.960 249 Y CA -0.827 56.850 58.100 -0.706 0.000 1.134 249 Y CB 1.120 38.710 38.460 -1.450 0.000 1.166 249 Y HN 0.425 nan 8.280 nan 0.000 0.464 250 Y N 3.611 123.818 120.300 -0.156 0.000 2.360 250 Y HA 0.563 5.112 4.550 -0.002 0.000 0.337 250 Y C -0.689 175.281 175.900 0.117 0.000 1.039 250 Y CA -1.017 57.069 58.100 -0.023 0.000 1.109 250 Y CB 1.530 39.991 38.460 0.002 0.000 1.201 250 Y HN 0.440 nan 8.280 nan 0.000 0.458 251 L N 3.157 124.551 121.223 0.285 0.000 2.376 251 L HA 0.799 5.137 4.340 -0.002 0.000 0.275 251 L C -0.388 176.642 176.870 0.267 0.000 0.987 251 L CA -0.912 54.112 54.840 0.307 0.000 0.828 251 L CB 1.156 43.414 42.059 0.331 0.000 1.249 251 L HN 0.713 nan 8.230 nan 0.000 0.409 252 A N 7.426 130.380 122.820 0.224 0.000 2.520 252 A HA 0.515 4.834 4.320 -0.002 0.000 0.245 252 A C -2.280 175.498 177.584 0.323 0.000 1.072 252 A CA -0.620 51.550 52.037 0.221 0.000 0.761 252 A CB -0.861 18.210 19.000 0.118 0.000 1.004 252 A HN 0.599 nan 8.150 nan 0.000 0.499 253 P HA 0.221 nan 4.420 nan 0.000 0.274 253 P C -0.617 176.698 177.300 0.025 0.000 1.246 253 P CA -0.425 62.777 63.100 0.170 0.000 0.795 253 P CB 0.610 32.340 31.700 0.049 0.000 1.006 254 K N 1.267 121.609 120.400 -0.098 0.000 2.322 254 K HA 0.268 4.587 4.320 -0.002 0.000 0.283 254 K C 0.151 176.717 176.600 -0.057 0.000 1.042 254 K CA -0.383 55.871 56.287 -0.054 0.000 0.958 254 K CB -0.278 32.185 32.500 -0.062 0.000 0.984 254 K HN 0.375 nan 8.250 nan 0.000 0.473 255 I N 4.663 125.220 120.570 -0.022 0.000 2.664 255 I HA -0.094 4.075 4.170 -0.002 0.000 0.284 255 I C 0.600 176.701 176.117 -0.027 0.000 1.154 255 I CA 0.971 62.260 61.300 -0.017 0.000 1.402 255 I CB 0.021 38.019 38.000 -0.003 0.000 1.395 255 I HN 0.570 nan 8.210 nan 0.000 0.545 256 E N 0.000 120.180 120.200 -0.033 0.000 2.725 256 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 256 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 256 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440