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 1ul1_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 KLSQTSXXXK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIEDEE 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 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 F N 3.108 122.972 119.950 -0.144 0.000 2.591 2 F HA 0.870 5.396 4.527 -0.001 0.000 0.309 2 F C -1.616 174.028 175.800 -0.260 0.000 1.098 2 F CA -0.364 57.489 58.000 -0.246 0.000 0.937 2 F CB 1.777 40.599 39.000 -0.296 0.000 1.250 2 F HN 0.693 nan 8.300 nan 0.000 0.447 3 E N 3.315 123.082 120.200 -0.723 0.000 2.260 3 E HA 0.694 5.044 4.350 -0.000 0.000 0.266 3 E C -1.905 174.372 176.600 -0.538 0.000 0.887 3 E CA -1.041 54.922 56.400 -0.729 0.000 0.777 3 E CB 1.961 31.430 29.700 -0.385 0.000 1.205 3 E HN 1.054 nan 8.360 nan 0.000 0.414 4 A N 4.682 127.235 122.820 -0.444 0.000 2.371 4 A HA 0.587 4.907 4.320 -0.000 0.000 0.311 4 A C -0.879 176.782 177.584 0.128 0.000 1.068 4 A CA -0.763 51.221 52.037 -0.087 0.000 0.744 4 A CB 1.340 20.308 19.000 -0.054 0.000 1.239 4 A HN 0.606 nan 8.150 nan 0.000 0.435 5 R N 2.961 123.608 120.500 0.245 0.000 2.320 5 R HA 0.499 4.839 4.340 -0.000 0.000 0.319 5 R C -1.960 174.488 176.300 0.247 0.000 0.969 5 R CA -0.566 55.653 56.100 0.197 0.000 0.857 5 R CB 0.697 31.066 30.300 0.115 0.000 1.160 5 R HN 0.579 nan 8.270 nan 0.000 0.491 6 L N 6.167 127.509 121.223 0.199 0.000 2.276 6 L HA 0.199 4.539 4.340 -0.000 0.000 0.286 6 L C 0.644 177.532 176.870 0.031 0.000 1.024 6 L CA 0.034 54.909 54.840 0.058 0.000 0.826 6 L CB 1.677 43.696 42.059 -0.067 0.000 1.211 6 L HN 0.552 nan 8.230 nan 0.000 0.422 7 V N 4.065 123.989 119.914 0.017 0.000 2.626 7 V HA -0.097 4.022 4.120 -0.000 0.000 0.252 7 V C 1.450 177.538 176.094 -0.011 0.000 1.067 7 V CA 1.468 63.775 62.300 0.012 0.000 1.081 7 V CB -0.149 31.682 31.823 0.013 0.000 0.686 7 V HN 0.889 nan 8.190 nan 0.000 0.468 8 Q N 0.080 119.857 119.800 -0.038 0.000 2.294 8 Q HA 0.153 4.493 4.340 -0.000 0.000 0.256 8 Q C 1.807 177.775 176.000 -0.053 0.000 0.907 8 Q CA 0.537 56.311 55.803 -0.048 0.000 0.954 8 Q CB -0.067 28.631 28.738 -0.067 0.000 1.102 8 Q HN 0.740 nan 8.270 nan 0.000 0.429 9 G N 1.673 110.449 108.800 -0.040 0.000 2.869 9 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.236 9 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.236 9 G C 1.484 176.339 174.900 -0.075 0.000 1.134 9 G CA 1.963 47.030 45.100 -0.054 0.000 0.748 9 G HN 0.607 nan 8.290 nan 0.000 0.644 10 S N 0.860 116.514 115.700 -0.076 0.000 2.400 10 S HA -0.207 4.263 4.470 -0.000 0.000 0.234 10 S C 2.317 176.887 174.600 -0.050 0.000 1.049 10 S CA 1.731 59.889 58.200 -0.070 0.000 1.039 10 S CB -0.528 62.639 63.200 -0.055 0.000 0.856 10 S HN 0.512 nan 8.310 nan 0.000 0.465 11 I N 0.620 121.162 120.570 -0.047 0.000 2.151 11 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 11 I C 2.504 178.615 176.117 -0.009 0.000 1.080 11 I CA 1.221 62.500 61.300 -0.036 0.000 1.339 11 I CB -0.508 37.453 38.000 -0.065 0.000 1.039 11 I HN 0.292 nan 8.210 nan 0.000 0.409 12 L N 0.714 121.934 121.223 -0.005 0.000 2.046 12 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 12 L C 2.455 179.339 176.870 0.024 0.000 1.077 12 L CA 1.821 56.684 54.840 0.039 0.000 0.747 12 L CB -0.797 41.286 42.059 0.041 0.000 0.896 12 L HN 0.159 nan 8.230 nan 0.000 0.432 13 K N -0.521 119.863 120.400 -0.027 0.000 2.009 13 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 13 K C 2.035 178.631 176.600 -0.007 0.000 1.049 13 K CA 1.618 57.881 56.287 -0.039 0.000 0.929 13 K CB -0.257 32.194 32.500 -0.082 0.000 0.714 13 K HN 0.307 nan 8.250 nan 0.000 0.440 14 K N 0.787 121.182 120.400 -0.008 0.000 2.057 14 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 14 K C 2.122 178.734 176.600 0.021 0.000 1.049 14 K CA 1.240 57.527 56.287 -0.000 0.000 0.931 14 K CB -0.262 32.233 32.500 -0.008 0.000 0.714 14 K HN -0.068 nan 8.250 nan 0.000 0.440 15 V N 1.516 121.454 119.914 0.040 0.000 2.568 15 V HA -0.223 3.896 4.120 -0.000 0.000 0.253 15 V C 2.073 178.229 176.094 0.103 0.000 1.072 15 V CA 1.511 63.853 62.300 0.070 0.000 1.084 15 V CB -0.332 31.559 31.823 0.113 0.000 0.676 15 V HN 0.218 nan 8.190 nan 0.000 0.469 16 L N -0.982 120.307 121.223 0.110 0.000 2.168 16 L HA 0.041 4.381 4.340 -0.000 0.000 0.203 16 L C 2.487 179.406 176.870 0.081 0.000 1.078 16 L CA 1.101 56.017 54.840 0.126 0.000 0.780 16 L CB -0.463 41.672 42.059 0.126 0.000 0.939 16 L HN 0.160 nan 8.230 nan 0.000 0.451 17 E N 0.061 120.293 120.200 0.053 0.000 2.267 17 E HA -0.166 4.183 4.350 -0.000 0.000 0.197 17 E C 1.957 178.591 176.600 0.057 0.000 0.998 17 E CA 1.107 57.532 56.400 0.042 0.000 0.830 17 E CB -0.141 29.573 29.700 0.022 0.000 0.751 17 E HN 0.465 nan 8.360 nan 0.000 0.491 18 A N -0.210 122.649 122.820 0.065 0.000 2.251 18 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 18 A C 1.956 179.634 177.584 0.156 0.000 1.187 18 A CA 0.246 52.344 52.037 0.101 0.000 0.823 18 A CB 0.050 19.093 19.000 0.071 0.000 0.846 18 A HN 0.142 nan 8.150 nan 0.000 0.486 19 L N -1.224 120.060 121.223 0.101 0.000 2.624 19 L HA 0.045 4.384 4.340 -0.000 0.000 0.222 19 L C 2.337 179.233 176.870 0.044 0.000 1.046 19 L CA 0.764 55.651 54.840 0.079 0.000 0.872 19 L CB -0.298 41.780 42.059 0.033 0.000 1.190 19 L HN 0.402 nan 8.230 nan 0.000 0.487 20 K N 0.515 120.941 120.400 0.043 0.000 2.015 20 K HA -0.233 4.086 4.320 -0.000 0.000 0.216 20 K C 1.228 177.798 176.600 -0.051 0.000 1.052 20 K CA 2.125 58.421 56.287 0.015 0.000 0.937 20 K CB -0.602 31.918 32.500 0.032 0.000 0.719 20 K HN 0.125 nan 8.250 nan 0.000 0.446 21 D N 0.722 121.079 120.400 -0.071 0.000 2.221 21 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 21 D C 1.923 177.906 176.300 -0.528 0.000 0.982 21 D CA 1.009 54.890 54.000 -0.199 0.000 0.857 21 D CB -0.079 40.676 40.800 -0.075 0.000 0.934 21 D HN 0.216 nan 8.370 nan 0.000 0.475 22 L N 0.217 121.193 121.223 -0.411 0.000 2.253 22 L HA 0.203 4.542 4.340 -0.000 0.000 0.205 22 L C 0.664 177.431 176.870 -0.172 0.000 1.078 22 L CA 0.697 55.283 54.840 -0.423 0.000 0.805 22 L CB 0.178 42.189 42.059 -0.079 0.000 0.963 22 L HN -0.016 nan 8.230 nan 0.000 0.459 23 I N -4.097 116.423 120.570 -0.082 0.000 2.647 23 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 23 I C 0.166 176.269 176.117 -0.023 0.000 1.078 23 I CA -0.643 60.637 61.300 -0.034 0.000 1.048 23 I CB 1.652 39.646 38.000 -0.010 0.000 1.239 23 I HN -0.166 nan 8.210 nan 0.000 0.421 24 N N 3.376 122.072 118.700 -0.008 0.000 2.197 24 N HA 0.069 4.808 4.740 -0.000 0.000 0.184 24 N C -0.175 175.355 175.510 0.034 0.000 1.030 24 N CA 0.986 54.042 53.050 0.009 0.000 0.851 24 N CB -0.018 38.474 38.487 0.010 0.000 1.003 24 N HN 0.717 nan 8.380 nan 0.000 0.430 25 E N -0.476 119.745 120.200 0.034 0.000 2.263 25 E HA 0.772 5.121 4.350 -0.000 0.000 0.264 25 E C -0.991 175.630 176.600 0.034 0.000 0.923 25 E CA -0.898 55.533 56.400 0.052 0.000 0.802 25 E CB 2.589 32.319 29.700 0.050 0.000 1.228 25 E HN 0.217 nan 8.360 nan 0.000 0.417 26 A N 0.473 123.324 122.820 0.052 0.000 2.540 26 A HA 0.544 4.864 4.320 -0.000 0.000 0.291 26 A C -1.656 175.940 177.584 0.020 0.000 1.083 26 A CA -0.628 51.395 52.037 -0.023 0.000 0.650 26 A CB 1.056 19.973 19.000 -0.138 0.000 1.292 26 A HN 0.625 nan 8.150 nan 0.000 0.435 27 C N 0.325 119.583 119.300 -0.071 0.000 2.322 27 C HA 0.694 5.154 4.460 -0.000 0.000 0.324 27 C C -0.917 174.010 174.990 -0.106 0.000 1.284 27 C CA -0.330 58.692 59.018 0.006 0.000 1.606 27 C CB -0.265 27.470 27.740 -0.009 0.000 2.251 27 C HN 0.630 nan 8.230 nan 0.000 0.502 28 W N 2.201 123.477 121.300 -0.040 0.000 2.351 28 W HA 0.318 4.977 4.660 -0.001 0.000 0.311 28 W C 0.358 176.818 176.519 -0.097 0.000 1.168 28 W CA -0.158 57.148 57.345 -0.065 0.000 1.200 28 W CB 0.446 29.866 29.460 -0.068 0.000 1.221 28 W HN 0.510 nan 8.180 nan 0.000 0.519 29 D N 3.740 124.160 120.400 0.032 0.000 2.499 29 D HA 0.224 4.864 4.640 -0.000 0.000 0.225 29 D C -0.699 175.573 176.300 -0.047 0.000 1.124 29 D CA -0.240 53.748 54.000 -0.020 0.000 0.938 29 D CB 0.344 41.114 40.800 -0.050 0.000 1.014 29 D HN 0.055 nan 8.370 nan 0.000 0.517 30 I N 1.488 121.987 120.570 -0.119 0.000 2.396 30 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 30 I C 1.024 177.073 176.117 -0.112 0.000 0.999 30 I CA -0.049 61.109 61.300 -0.236 0.000 1.310 30 I CB 1.549 39.114 38.000 -0.724 0.000 1.404 30 I HN 0.167 nan 8.210 nan 0.000 0.496 31 S N 2.417 118.110 115.700 -0.013 0.000 2.929 31 S HA 0.409 4.879 4.470 -0.000 0.000 0.311 31 S C 0.735 175.425 174.600 0.150 0.000 1.213 31 S CA 0.163 58.386 58.200 0.037 0.000 0.908 31 S CB 0.683 63.893 63.200 0.016 0.000 1.287 31 S HN 0.537 nan 8.310 nan 0.000 0.594 32 S N 0.774 116.544 115.700 0.117 0.000 2.436 32 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 32 S C 1.708 176.366 174.600 0.095 0.000 1.014 32 S CA 1.115 59.414 58.200 0.165 0.000 0.950 32 S CB -0.961 62.294 63.200 0.091 0.000 0.784 32 S HN 0.627 nan 8.310 nan 0.000 0.504 33 S N 1.323 117.035 115.700 0.019 0.000 2.383 33 S HA 0.450 4.920 4.470 -0.000 0.000 0.227 33 S C 1.214 175.714 174.600 -0.167 0.000 1.026 33 S CA 0.728 58.896 58.200 -0.053 0.000 0.981 33 S CB -0.528 62.652 63.200 -0.032 0.000 0.818 33 S HN 1.043 nan 8.310 nan 0.000 0.472 34 G N -0.253 108.450 108.800 -0.161 0.000 2.356 34 G HA2 0.300 4.259 3.960 -0.000 0.000 0.266 34 G HA3 0.300 4.259 3.960 -0.000 0.000 0.266 34 G C -1.874 172.989 174.900 -0.062 0.000 1.312 34 G CA -0.656 44.264 45.100 -0.301 0.000 0.922 34 G HN 0.151 nan 8.290 nan 0.000 0.480 35 V N 2.088 121.989 119.914 -0.022 0.000 2.417 35 V HA 0.641 4.760 4.120 -0.000 0.000 0.291 35 V C -0.481 175.636 176.094 0.039 0.000 1.024 35 V CA -0.893 61.444 62.300 0.061 0.000 0.861 35 V CB 1.402 33.348 31.823 0.205 0.000 0.985 35 V HN 0.657 nan 8.190 nan 0.000 0.436 36 N N 3.790 122.482 118.700 -0.012 0.000 2.405 36 N HA 0.755 5.495 4.740 -0.000 0.000 0.285 36 N C -1.448 173.943 175.510 -0.199 0.000 1.262 36 N CA -0.578 52.415 53.050 -0.095 0.000 0.773 36 N CB 3.156 41.590 38.487 -0.087 0.000 1.490 36 N HN 0.602 nan 8.380 nan 0.000 0.486 37 L N 0.943 121.999 121.223 -0.279 0.000 2.737 37 L HA 0.237 4.577 4.340 -0.000 0.000 0.261 37 L C -1.732 174.958 176.870 -0.301 0.000 0.949 37 L CA -0.285 54.309 54.840 -0.410 0.000 0.952 37 L CB 1.604 43.180 42.059 -0.804 0.000 1.337 37 L HN 0.496 nan 8.230 nan 0.000 0.430 38 Q N 3.711 123.372 119.800 -0.232 0.000 2.310 38 Q HA 0.640 4.980 4.340 -0.000 0.000 0.270 38 Q C -1.877 174.025 176.000 -0.164 0.000 1.025 38 Q CA -0.190 55.504 55.803 -0.180 0.000 0.772 38 Q CB 2.275 30.926 28.738 -0.145 0.000 1.253 38 Q HN 0.667 nan 8.270 nan 0.000 0.450 39 S N 4.184 119.797 115.700 -0.145 0.000 2.541 39 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 39 S C -0.794 173.759 174.600 -0.078 0.000 1.133 39 S CA -0.602 57.530 58.200 -0.113 0.000 0.876 39 S CB 1.455 64.592 63.200 -0.105 0.000 1.105 39 S HN 0.718 nan 8.310 nan 0.000 0.470 40 M N 2.836 122.383 119.600 -0.088 0.000 2.245 40 M HA 0.354 4.834 4.480 -0.000 0.000 0.292 40 M C 0.100 176.426 176.300 0.044 0.000 1.176 40 M CA -0.727 54.541 55.300 -0.052 0.000 1.035 40 M CB 0.481 32.951 32.600 -0.217 0.000 1.440 40 M HN 0.816 nan 8.290 nan 0.000 0.494 41 D N -0.281 120.202 120.400 0.139 0.000 2.348 41 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 41 D C 0.814 177.238 176.300 0.207 0.000 1.110 41 D CA -0.147 53.957 54.000 0.174 0.000 0.967 41 D CB 0.961 41.925 40.800 0.273 0.000 1.139 41 D HN 0.706 nan 8.370 nan 0.000 0.466 42 S N 0.617 116.416 115.700 0.165 0.000 2.423 42 S HA -0.262 4.208 4.470 -0.000 0.000 0.238 42 S C 1.665 176.390 174.600 0.208 0.000 1.028 42 S CA 1.726 60.028 58.200 0.170 0.000 1.000 42 S CB -0.806 62.452 63.200 0.096 0.000 0.797 42 S HN 0.598 nan 8.310 nan 0.000 0.487 43 S N -0.202 115.638 115.700 0.234 0.000 2.593 43 S HA 0.156 4.625 4.470 -0.000 0.000 0.217 43 S C 0.600 175.365 174.600 0.275 0.000 0.966 43 S CA 0.228 58.551 58.200 0.206 0.000 0.914 43 S CB -1.156 62.192 63.200 0.246 0.000 0.776 43 S HN 0.767 nan 8.310 nan 0.000 0.523 44 H N -1.332 117.798 119.070 0.101 0.000 3.141 44 H HA -0.140 4.416 4.556 -0.001 0.000 0.260 44 H C 0.837 176.207 175.328 0.070 0.000 1.132 44 H CA 0.664 56.757 56.048 0.075 0.000 1.171 44 H CB -1.497 28.295 29.762 0.049 0.000 1.274 44 H HN 0.451 nan 8.280 nan 0.000 0.329 45 V N 0.507 120.528 119.914 0.179 0.000 3.647 45 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 45 V C 0.768 176.889 176.094 0.044 0.000 1.314 45 V CA 1.210 63.539 62.300 0.048 0.000 1.125 45 V CB 0.521 32.281 31.823 -0.104 0.000 0.907 45 V HN 0.464 nan 8.190 nan 0.000 0.434 46 S N -0.164 115.641 115.700 0.174 0.000 2.651 46 S HA 0.771 5.241 4.470 -0.000 0.000 0.279 46 S C -1.228 173.515 174.600 0.237 0.000 1.148 46 S CA -0.672 57.708 58.200 0.299 0.000 0.837 46 S CB 2.396 65.935 63.200 0.565 0.000 1.138 46 S HN 0.374 nan 8.310 nan 0.000 0.478 47 L N 1.184 122.553 121.223 0.244 0.000 2.549 47 L HA 0.813 5.153 4.340 -0.000 0.000 0.259 47 L C -1.610 175.332 176.870 0.119 0.000 0.934 47 L CA -0.659 54.250 54.840 0.114 0.000 0.865 47 L CB 1.809 43.854 42.059 -0.022 0.000 1.352 47 L HN 0.844 nan 8.230 nan 0.000 0.410 48 V N 3.557 123.479 119.914 0.013 0.000 2.732 48 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 48 V C -1.035 174.969 176.094 -0.150 0.000 1.053 48 V CA -0.129 62.084 62.300 -0.144 0.000 0.957 48 V CB 2.005 33.690 31.823 -0.229 0.000 1.018 48 V HN 0.971 nan 8.190 nan 0.000 0.452 49 Q N 4.433 124.129 119.800 -0.174 0.000 2.294 49 Q HA 0.523 4.863 4.340 -0.000 0.000 0.264 49 Q C -1.828 174.078 176.000 -0.156 0.000 0.992 49 Q CA -0.328 55.407 55.803 -0.113 0.000 0.747 49 Q CB 1.624 30.389 28.738 0.045 0.000 1.262 49 Q HN 0.814 nan 8.270 nan 0.000 0.452 50 L N 2.897 123.993 121.223 -0.212 0.000 2.343 50 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 50 L C -1.063 175.682 176.870 -0.208 0.000 1.056 50 L CA 0.332 55.040 54.840 -0.219 0.000 0.804 50 L CB 2.249 44.154 42.059 -0.257 0.000 1.203 50 L HN 0.719 nan 8.230 nan 0.000 0.440 51 T N 6.013 120.406 114.554 -0.268 0.000 3.170 51 T HA 0.475 4.824 4.350 -0.000 0.000 0.315 51 T C -0.869 173.704 174.700 -0.211 0.000 0.967 51 T CA -0.257 61.669 62.100 -0.290 0.000 1.024 51 T CB 0.451 68.984 68.868 -0.557 0.000 1.018 51 T HN 0.456 nan 8.240 nan 0.000 0.449 52 L N 3.723 124.926 121.223 -0.034 0.000 2.345 52 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 52 L C 0.533 177.470 176.870 0.112 0.000 0.999 52 L CA -0.937 53.964 54.840 0.102 0.000 0.849 52 L CB 1.354 43.611 42.059 0.329 0.000 1.220 52 L HN 0.350 nan 8.230 nan 0.000 0.422 53 R N 0.714 121.240 120.500 0.043 0.000 2.643 53 R HA 0.072 4.412 4.340 -0.000 0.000 0.270 53 R C 1.343 177.621 176.300 -0.036 0.000 1.061 53 R CA 0.204 56.288 56.100 -0.025 0.000 1.107 53 R CB 0.925 31.216 30.300 -0.016 0.000 0.999 53 R HN 0.753 nan 8.270 nan 0.000 0.460 54 S N 1.228 116.742 115.700 -0.311 0.000 2.402 54 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 54 S C 1.134 175.683 174.600 -0.086 0.000 1.021 54 S CA 0.934 58.775 58.200 -0.598 0.000 0.974 54 S CB -0.055 62.573 63.200 -0.954 0.000 0.800 54 S HN 0.602 nan 8.310 nan 0.000 0.484 55 E N 1.761 121.944 120.200 -0.028 0.000 2.401 55 E HA 0.091 4.441 4.350 -0.000 0.000 0.199 55 E C 1.907 178.554 176.600 0.078 0.000 1.023 55 E CA 0.841 57.263 56.400 0.036 0.000 0.859 55 E CB -0.827 28.883 29.700 0.017 0.000 0.780 55 E HN 0.707 nan 8.360 nan 0.000 0.523 56 G N -0.460 108.408 108.800 0.113 0.000 2.623 56 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 56 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 56 G C -0.003 174.899 174.900 0.003 0.000 1.138 56 G CA -0.267 44.860 45.100 0.044 0.000 0.794 56 G HN 0.038 nan 8.290 nan 0.000 0.535 57 F N 0.736 120.709 119.950 0.038 0.000 2.375 57 F HA 0.348 4.874 4.527 -0.000 0.000 0.333 57 F C 1.066 176.921 175.800 0.091 0.000 1.104 57 F CA -1.189 56.873 58.000 0.103 0.000 1.149 57 F CB 1.371 40.508 39.000 0.229 0.000 1.190 57 F HN -0.060 nan 8.300 nan 0.000 0.533 58 D N -0.083 120.438 120.400 0.200 0.000 2.218 58 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 58 D C 0.119 176.519 176.300 0.166 0.000 0.976 58 D CA 1.475 55.557 54.000 0.137 0.000 0.853 58 D CB 0.126 40.980 40.800 0.091 0.000 0.939 58 D HN 0.356 nan 8.370 nan 0.000 0.481 59 T N -1.252 113.448 114.554 0.243 0.000 3.097 59 T HA 0.353 4.703 4.350 -0.000 0.000 0.332 59 T C -1.909 172.963 174.700 0.286 0.000 1.269 59 T CA -0.617 61.605 62.100 0.203 0.000 1.076 59 T CB 1.429 70.368 68.868 0.119 0.000 1.209 59 T HN -0.034 nan 8.240 nan 0.000 0.474 60 Y N 2.641 122.984 120.300 0.072 0.000 2.442 60 Y HA 0.674 5.224 4.550 -0.000 0.000 0.330 60 Y C -0.850 175.052 175.900 0.004 0.000 1.100 60 Y CA -0.835 57.266 58.100 0.002 0.000 1.034 60 Y CB 1.301 39.733 38.460 -0.047 0.000 1.285 60 Y HN 0.677 nan 8.280 nan 0.000 0.440 61 R N 5.534 125.883 120.500 -0.251 0.000 2.522 61 R HA 0.756 5.096 4.340 -0.000 0.000 0.283 61 R C -2.342 173.847 176.300 -0.185 0.000 1.074 61 R CA -0.430 55.605 56.100 -0.109 0.000 0.925 61 R CB 1.418 31.674 30.300 -0.073 0.000 1.205 61 R HN 0.795 nan 8.270 nan 0.000 0.436 62 C N 4.039 123.318 119.300 -0.035 0.000 2.608 62 C HA 0.476 4.936 4.460 -0.000 0.000 0.325 62 C C -0.549 174.461 174.990 0.034 0.000 1.147 62 C CA -0.432 58.590 59.018 0.007 0.000 1.359 62 C CB 1.633 29.407 27.740 0.056 0.000 1.912 62 C HN 1.036 nan 8.230 nan 0.000 0.466 63 D N 2.536 122.950 120.400 0.025 0.000 2.503 63 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 63 D C 0.182 176.495 176.300 0.021 0.000 1.183 63 D CA 0.032 54.045 54.000 0.021 0.000 0.827 63 D CB 0.115 40.921 40.800 0.010 0.000 1.034 63 D HN 0.640 nan 8.370 nan 0.000 0.510 64 R N 0.516 121.032 120.500 0.026 0.000 2.937 64 R HA 0.157 4.496 4.340 -0.000 0.000 0.273 64 R C -1.468 174.844 176.300 0.021 0.000 1.176 64 R CA -0.478 55.635 56.100 0.021 0.000 1.132 64 R CB 0.462 30.773 30.300 0.018 0.000 1.270 64 R HN -0.045 nan 8.270 nan 0.000 0.425 65 N N 3.980 122.688 118.700 0.012 0.000 2.345 65 N HA 0.109 4.849 4.740 -0.000 0.000 0.243 65 N C -0.455 175.052 175.510 -0.004 0.000 1.246 65 N CA 0.415 53.464 53.050 -0.001 0.000 0.863 65 N CB 0.632 39.118 38.487 -0.003 0.000 1.096 65 N HN 0.262 nan 8.380 nan 0.000 0.446 66 L N 0.386 121.595 121.223 -0.024 0.000 2.277 66 L HA 0.835 5.175 4.340 -0.000 0.000 0.254 66 L C -0.727 176.136 176.870 -0.013 0.000 1.044 66 L CA -1.001 53.832 54.840 -0.012 0.000 0.842 66 L CB 1.805 43.858 42.059 -0.009 0.000 1.422 66 L HN 0.533 nan 8.230 nan 0.000 0.422 67 A N 1.587 124.416 122.820 0.016 0.000 2.550 67 A HA 0.709 5.028 4.320 -0.000 0.000 0.282 67 A C -1.089 176.536 177.584 0.069 0.000 1.071 67 A CA -0.383 51.678 52.037 0.040 0.000 0.838 67 A CB 0.838 19.852 19.000 0.024 0.000 1.361 67 A HN 0.587 nan 8.150 nan 0.000 0.408 68 M N 2.289 121.961 119.600 0.120 0.000 2.180 68 M HA 0.478 4.958 4.480 -0.000 0.000 0.350 68 M C 0.725 177.131 176.300 0.177 0.000 1.125 68 M CA -0.352 55.023 55.300 0.124 0.000 1.031 68 M CB 1.825 34.484 32.600 0.099 0.000 1.623 68 M HN 0.749 nan 8.290 nan 0.000 0.451 69 G N 2.716 111.588 108.800 0.120 0.000 2.349 69 G HA2 0.503 4.463 3.960 -0.000 0.000 0.281 69 G HA3 0.503 4.463 3.960 -0.000 0.000 0.281 69 G C -0.686 174.299 174.900 0.142 0.000 1.182 69 G CA -0.320 44.854 45.100 0.122 0.000 0.899 69 G HN 0.549 nan 8.290 nan 0.000 0.455 70 V N 3.490 123.527 119.914 0.204 0.000 2.588 70 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 70 V C -0.094 176.097 176.094 0.161 0.000 1.042 70 V CA -1.365 61.051 62.300 0.193 0.000 0.877 70 V CB 2.006 34.003 31.823 0.291 0.000 0.996 70 V HN 0.785 nan 8.190 nan 0.000 0.425 71 N N 4.693 123.457 118.700 0.107 0.000 2.605 71 N HA 0.176 4.916 4.740 -0.000 0.000 0.258 71 N C 1.140 176.708 175.510 0.097 0.000 1.156 71 N CA -0.093 53.008 53.050 0.085 0.000 1.008 71 N CB 0.676 39.197 38.487 0.057 0.000 1.354 71 N HN 0.734 nan 8.380 nan 0.000 0.509 72 L N 1.653 122.953 121.223 0.127 0.000 2.151 72 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 72 L C 1.875 178.797 176.870 0.088 0.000 1.084 72 L CA 1.425 56.350 54.840 0.142 0.000 0.764 72 L CB -0.815 41.327 42.059 0.138 0.000 0.891 72 L HN 0.445 nan 8.230 nan 0.000 0.435 73 T N -1.279 113.310 114.554 0.059 0.000 2.821 73 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 73 T C 2.144 176.864 174.700 0.034 0.000 1.046 73 T CA 1.485 63.608 62.100 0.040 0.000 1.139 73 T CB -0.035 68.851 68.868 0.029 0.000 0.871 73 T HN 0.311 nan 8.240 nan 0.000 0.454 74 S N 1.071 116.794 115.700 0.037 0.000 2.368 74 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 74 S C 2.006 176.615 174.600 0.014 0.000 1.029 74 S CA 0.854 59.069 58.200 0.026 0.000 0.988 74 S CB -0.324 62.894 63.200 0.029 0.000 0.838 74 S HN 0.408 nan 8.310 nan 0.000 0.462 75 M N 1.098 120.714 119.600 0.026 0.000 2.296 75 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 75 M C 2.249 178.555 176.300 0.011 0.000 1.064 75 M CA 1.021 56.326 55.300 0.008 0.000 1.109 75 M CB -0.207 32.405 32.600 0.019 0.000 1.396 75 M HN 0.355 nan 8.290 nan 0.000 0.430 76 S N 0.526 116.244 115.700 0.029 0.000 2.368 76 S HA -0.167 4.302 4.470 -0.000 0.000 0.225 76 S C 1.718 176.315 174.600 -0.005 0.000 1.030 76 S CA 1.516 59.729 58.200 0.021 0.000 0.999 76 S CB -0.080 63.138 63.200 0.030 0.000 0.844 76 S HN 0.545 nan 8.310 nan 0.000 0.459 77 K N 0.524 120.918 120.400 -0.009 0.000 2.025 77 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 77 K C 2.054 178.615 176.600 -0.065 0.000 1.049 77 K CA 1.596 57.869 56.287 -0.022 0.000 0.933 77 K CB -0.363 32.134 32.500 -0.006 0.000 0.714 77 K HN 0.412 nan 8.250 nan 0.000 0.438 78 I N 1.271 121.780 120.570 -0.102 0.000 2.423 78 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 78 I C 2.030 178.074 176.117 -0.122 0.000 1.151 78 I CA 1.170 62.317 61.300 -0.254 0.000 1.421 78 I CB -0.205 37.643 38.000 -0.253 0.000 1.079 78 I HN 0.135 nan 8.210 nan 0.000 0.431 79 L N 0.184 121.377 121.223 -0.049 0.000 2.341 79 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 79 L C 2.117 178.878 176.870 -0.182 0.000 1.115 79 L CA 0.588 55.371 54.840 -0.096 0.000 0.820 79 L CB -0.268 41.750 42.059 -0.068 0.000 0.944 79 L HN 0.069 nan 8.230 nan 0.000 0.452 80 K N -0.469 119.869 120.400 -0.102 0.000 2.555 80 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 80 K C 1.088 177.648 176.600 -0.067 0.000 1.032 80 K CA 0.419 56.658 56.287 -0.080 0.000 1.004 80 K CB -0.204 32.273 32.500 -0.039 0.000 0.804 80 K HN 0.363 nan 8.250 nan 0.000 0.496 81 C N 0.856 120.117 119.300 -0.066 0.000 2.778 81 C HA 0.431 4.891 4.460 -0.000 0.000 0.294 81 C C 0.796 175.814 174.990 0.047 0.000 1.331 81 C CA -0.783 58.273 59.018 0.064 0.000 1.741 81 C CB -0.796 27.025 27.740 0.135 0.000 2.106 81 C HN 0.234 nan 8.230 nan 0.000 0.603 82 A N 0.527 123.140 122.820 -0.346 0.000 2.330 82 A HA 0.696 5.016 4.320 -0.000 0.000 0.313 82 A C 0.329 177.721 177.584 -0.321 0.000 1.124 82 A CA -0.014 51.640 52.037 -0.639 0.000 0.774 82 A CB 0.376 18.315 19.000 -1.768 0.000 1.198 82 A HN 0.434 nan 8.150 nan 0.000 0.465 83 G N 0.867 109.566 108.800 -0.169 0.000 2.544 83 G HA2 0.210 4.170 3.960 -0.000 0.000 0.242 83 G HA3 0.210 4.170 3.960 -0.000 0.000 0.242 83 G C 0.537 175.365 174.900 -0.120 0.000 1.247 83 G CA -0.407 44.632 45.100 -0.102 0.000 0.840 83 G HN 0.772 nan 8.290 nan 0.000 0.578 84 N N 0.251 118.900 118.700 -0.085 0.000 2.430 84 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 84 N C 1.508 176.981 175.510 -0.062 0.000 1.032 84 N CA 1.047 54.051 53.050 -0.076 0.000 0.893 84 N CB 0.329 38.786 38.487 -0.051 0.000 0.957 84 N HN 0.717 nan 8.380 nan 0.000 0.442 85 E N 0.003 120.173 120.200 -0.050 0.000 2.498 85 E HA 0.038 4.387 4.350 -0.000 0.000 0.203 85 E C -0.458 176.126 176.600 -0.025 0.000 1.013 85 E CA -0.271 56.110 56.400 -0.032 0.000 0.927 85 E CB 0.456 30.145 29.700 -0.017 0.000 1.012 85 E HN 0.280 nan 8.360 nan 0.000 0.482 86 D N 0.837 121.213 120.400 -0.040 0.000 2.368 86 D HA 0.054 4.694 4.640 -0.000 0.000 0.240 86 D C -0.056 176.247 176.300 0.005 0.000 1.169 86 D CA 0.187 54.181 54.000 -0.009 0.000 0.906 86 D CB 1.010 41.799 40.800 -0.017 0.000 1.187 86 D HN -0.102 nan 8.370 nan 0.000 0.435 87 I N 1.687 122.287 120.570 0.051 0.000 2.291 87 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 87 I C 0.339 176.526 176.117 0.118 0.000 1.050 87 I CA -0.211 61.126 61.300 0.062 0.000 1.245 87 I CB 0.272 38.306 38.000 0.057 0.000 1.405 87 I HN 0.088 nan 8.210 nan 0.000 0.478 88 I N 5.651 126.292 120.570 0.118 0.000 2.472 88 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 88 I C 0.035 176.254 176.117 0.171 0.000 1.016 88 I CA -0.099 61.327 61.300 0.210 0.000 1.348 88 I CB 0.845 38.951 38.000 0.176 0.000 1.417 88 I HN 0.464 nan 8.210 nan 0.000 0.521 89 T N 6.768 121.416 114.554 0.157 0.000 2.881 89 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 89 T C -0.375 174.327 174.700 0.004 0.000 1.000 89 T CA -0.603 61.538 62.100 0.069 0.000 0.978 89 T CB 1.621 70.498 68.868 0.016 0.000 0.997 89 T HN 0.277 nan 8.240 nan 0.000 0.443 90 L N 2.852 124.039 121.223 -0.061 0.000 2.317 90 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 90 L C 0.155 176.726 176.870 -0.499 0.000 1.024 90 L CA -0.941 53.788 54.840 -0.184 0.000 0.810 90 L CB 1.755 43.785 42.059 -0.048 0.000 1.240 90 L HN 0.449 nan 8.230 nan 0.000 0.427 91 R N 2.288 122.500 120.500 -0.479 0.000 2.522 91 R HA 0.748 5.088 4.340 -0.000 0.000 0.283 91 R C -1.797 174.269 176.300 -0.390 0.000 1.074 91 R CA -0.367 55.395 56.100 -0.563 0.000 0.925 91 R CB 2.063 32.167 30.300 -0.326 0.000 1.205 91 R HN 0.790 nan 8.270 nan 0.000 0.436 92 A N 3.880 126.470 122.820 -0.384 0.000 2.359 92 A HA 0.474 4.793 4.320 -0.000 0.000 0.303 92 A C -0.726 176.846 177.584 -0.020 0.000 1.066 92 A CA -0.821 51.174 52.037 -0.069 0.000 0.730 92 A CB 1.399 20.507 19.000 0.181 0.000 1.211 92 A HN 0.665 nan 8.150 nan 0.000 0.439 93 E N 1.257 121.443 120.200 -0.024 0.000 2.416 93 E HA 0.064 4.414 4.350 -0.000 0.000 0.254 93 E C 0.159 176.768 176.600 0.016 0.000 1.241 93 E CA -0.115 56.276 56.400 -0.015 0.000 0.969 93 E CB 0.558 30.244 29.700 -0.022 0.000 0.999 93 E HN 0.718 nan 8.360 nan 0.000 0.481 94 D N 0.669 121.075 120.400 0.010 0.000 2.062 94 D HA -0.164 4.475 4.640 -0.000 0.000 0.249 94 D C 0.244 176.556 176.300 0.020 0.000 1.114 94 D CA 1.271 55.282 54.000 0.017 0.000 0.990 94 D CB -0.250 40.555 40.800 0.009 0.000 1.442 94 D HN 0.288 nan 8.370 nan 0.000 0.533 95 N N 0.492 119.199 118.700 0.012 0.000 3.127 95 N HA 0.310 5.050 4.740 -0.000 0.000 0.317 95 N C -1.132 174.386 175.510 0.014 0.000 1.242 95 N CA -0.163 52.895 53.050 0.013 0.000 1.203 95 N CB -0.113 38.380 38.487 0.009 0.000 1.462 95 N HN 0.222 nan 8.380 nan 0.000 0.546 96 A N 0.243 123.075 122.820 0.020 0.000 2.584 96 A HA -0.097 4.222 4.320 -0.000 0.000 0.239 96 A C 1.143 178.737 177.584 0.017 0.000 1.043 96 A CA 0.264 52.313 52.037 0.020 0.000 0.756 96 A CB 0.174 19.196 19.000 0.037 0.000 0.963 96 A HN 0.579 nan 8.150 nan 0.000 0.511 97 D N 0.247 120.652 120.400 0.009 0.000 2.423 97 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 97 D C 0.622 176.927 176.300 0.007 0.000 1.060 97 D CA 1.408 55.413 54.000 0.008 0.000 0.872 97 D CB 0.427 41.228 40.800 0.002 0.000 1.012 97 D HN 0.759 nan 8.370 nan 0.000 0.503 98 T N -2.004 112.551 114.554 0.002 0.000 2.821 98 T HA 0.500 4.849 4.350 -0.000 0.000 0.306 98 T C -1.408 173.286 174.700 -0.010 0.000 1.313 98 T CA -1.017 61.081 62.100 -0.003 0.000 1.012 98 T CB 1.460 70.322 68.868 -0.010 0.000 1.298 98 T HN 0.022 nan 8.240 nan 0.000 0.502 99 L N 1.786 122.997 121.223 -0.019 0.000 2.313 99 L HA 0.869 5.209 4.340 -0.000 0.000 0.283 99 L C -0.172 176.665 176.870 -0.056 0.000 1.013 99 L CA -0.649 54.170 54.840 -0.034 0.000 0.816 99 L CB 1.108 43.141 42.059 -0.045 0.000 1.236 99 L HN 1.102 nan 8.230 nan 0.000 0.419 100 A N 5.684 128.453 122.820 -0.085 0.000 2.260 100 A HA 0.702 5.022 4.320 -0.000 0.000 0.308 100 A C -1.164 176.353 177.584 -0.111 0.000 1.254 100 A CA -0.396 51.583 52.037 -0.096 0.000 0.874 100 A CB 0.113 19.045 19.000 -0.113 0.000 1.153 100 A HN 0.613 nan 8.150 nan 0.000 0.527 101 L N 3.369 124.524 121.223 -0.113 0.000 2.298 101 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 101 L C -0.345 176.332 176.870 -0.323 0.000 1.013 101 L CA -0.228 54.529 54.840 -0.139 0.000 0.824 101 L CB 1.603 43.605 42.059 -0.095 0.000 1.221 101 L HN 0.385 nan 8.230 nan 0.000 0.418 102 V N 3.547 123.345 119.914 -0.193 0.000 2.417 102 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 102 V C -0.702 175.427 176.094 0.060 0.000 1.024 102 V CA -0.478 61.704 62.300 -0.197 0.000 0.861 102 V CB 1.424 33.197 31.823 -0.083 0.000 0.985 102 V HN 0.345 nan 8.190 nan 0.000 0.436 103 F N 2.246 122.239 119.950 0.073 0.000 2.347 103 F HA 0.539 5.066 4.527 -0.000 0.000 0.366 103 F C 0.504 176.327 175.800 0.039 0.000 1.107 103 F CA -1.575 56.459 58.000 0.057 0.000 1.058 103 F CB 0.797 39.846 39.000 0.082 0.000 1.236 103 F HN 0.472 nan 8.300 nan 0.000 0.456 104 E N 1.752 122.074 120.200 0.203 0.000 2.227 104 E HA 0.660 5.010 4.350 -0.000 0.000 0.282 104 E C -0.441 176.217 176.600 0.097 0.000 1.015 104 E CA -0.696 55.772 56.400 0.113 0.000 0.823 104 E CB 1.661 31.405 29.700 0.074 0.000 1.081 104 E HN 0.681 nan 8.360 nan 0.000 0.396 105 A N 4.538 127.403 122.820 0.075 0.000 2.304 105 A HA 0.368 4.688 4.320 -0.000 0.000 0.301 105 A C -1.826 175.779 177.584 0.035 0.000 1.132 105 A CA -1.258 50.811 52.037 0.053 0.000 0.819 105 A CB 0.386 19.417 19.000 0.051 0.000 1.094 105 A HN 0.465 nan 8.150 nan 0.000 0.492 106 P HA -0.081 nan 4.420 nan 0.000 0.211 106 P C 0.995 178.305 177.300 0.016 0.000 1.179 106 P CA 1.811 64.921 63.100 0.017 0.000 0.910 106 P CB -0.141 31.566 31.700 0.010 0.000 0.785 107 N N 1.255 119.964 118.700 0.015 0.000 2.484 107 N HA -0.071 4.669 4.740 -0.000 0.000 0.295 107 N C 0.064 175.583 175.510 0.016 0.000 1.240 107 N CA 0.061 53.119 53.050 0.013 0.000 1.085 107 N CB -1.539 36.955 38.487 0.012 0.000 1.465 107 N HN 0.336 nan 8.380 nan 0.000 0.496 108 Q N -0.094 119.715 119.800 0.015 0.000 3.019 108 Q HA 0.045 4.385 4.340 -0.000 0.000 0.318 108 Q C 1.107 177.115 176.000 0.013 0.000 1.279 108 Q CA 1.208 57.020 55.803 0.015 0.000 1.120 108 Q CB -0.383 28.362 28.738 0.012 0.000 1.252 108 Q HN 0.970 nan 8.270 nan 0.000 0.474 109 E N 2.367 122.576 120.200 0.016 0.000 2.714 109 E HA 0.039 4.389 4.350 -0.000 0.000 0.240 109 E C 0.018 176.628 176.600 0.016 0.000 1.102 109 E CA 0.272 56.680 56.400 0.013 0.000 1.758 109 E CB 0.293 30.001 29.700 0.013 0.000 2.849 109 E HN 0.331 nan 8.360 nan 0.000 1.071 110 K N 0.764 121.179 120.400 0.025 0.000 2.138 110 K HA 0.649 4.968 4.320 -0.000 0.000 0.263 110 K C -1.378 175.249 176.600 0.044 0.000 0.965 110 K CA -0.503 55.804 56.287 0.033 0.000 0.868 110 K CB 2.007 34.533 32.500 0.044 0.000 1.083 110 K HN 0.133 nan 8.250 nan 0.000 0.443 111 V N 3.204 123.140 119.914 0.037 0.000 2.577 111 V HA 0.205 4.324 4.120 -0.000 0.000 0.294 111 V C -1.160 174.943 176.094 0.014 0.000 1.052 111 V CA -0.875 61.448 62.300 0.039 0.000 0.891 111 V CB 1.731 33.561 31.823 0.011 0.000 1.017 111 V HN 0.901 nan 8.190 nan 0.000 0.436 112 S N 3.123 118.854 115.700 0.051 0.000 2.549 112 S HA 0.900 5.370 4.470 -0.000 0.000 0.297 112 S C -0.927 173.563 174.600 -0.182 0.000 1.115 112 S CA -0.859 57.322 58.200 -0.033 0.000 1.059 112 S CB 2.045 65.353 63.200 0.180 0.000 1.046 112 S HN 0.978 nan 8.310 nan 0.000 0.506 113 D N -0.803 119.385 120.400 -0.353 0.000 2.859 113 D HA 0.546 5.185 4.640 -0.000 0.000 0.223 113 D C -1.619 174.384 176.300 -0.495 0.000 1.218 113 D CA -0.554 53.241 54.000 -0.342 0.000 0.850 113 D CB 0.466 41.132 40.800 -0.223 0.000 1.656 113 D HN 0.506 nan 8.370 nan 0.000 0.484 114 Y N -0.362 119.743 120.300 -0.325 0.000 2.576 114 Y HA 0.507 5.056 4.550 -0.000 0.000 0.346 114 Y C -0.165 175.637 175.900 -0.164 0.000 1.018 114 Y CA -1.044 56.927 58.100 -0.215 0.000 1.050 114 Y CB 2.652 40.983 38.460 -0.214 0.000 1.280 114 Y HN 0.263 nan 8.280 nan 0.000 0.474 115 E N 2.869 123.100 120.200 0.052 0.000 2.331 115 E HA 0.237 4.586 4.350 -0.000 0.000 0.243 115 E C -1.179 175.437 176.600 0.026 0.000 0.925 115 E CA -0.505 55.898 56.400 0.005 0.000 0.760 115 E CB 1.847 31.535 29.700 -0.021 0.000 1.254 115 E HN 0.543 nan 8.360 nan 0.000 0.419 116 M N 3.285 122.894 119.600 0.014 0.000 2.162 116 M HA 0.171 4.651 4.480 -0.000 0.000 0.356 116 M C -0.352 175.952 176.300 0.007 0.000 1.303 116 M CA -0.126 55.181 55.300 0.012 0.000 1.116 116 M CB 0.350 32.944 32.600 -0.010 0.000 1.632 116 M HN 0.111 nan 8.290 nan 0.000 0.469 117 K N 5.429 125.838 120.400 0.015 0.000 2.416 117 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 117 K C -0.769 175.843 176.600 0.020 0.000 1.037 117 K CA -0.032 56.264 56.287 0.015 0.000 0.995 117 K CB 0.462 32.973 32.500 0.017 0.000 0.938 117 K HN 0.694 nan 8.250 nan 0.000 0.475 118 L N 3.968 125.203 121.223 0.021 0.000 2.439 118 L HA 0.472 4.812 4.340 -0.000 0.000 0.259 118 L C 0.327 177.218 176.870 0.036 0.000 1.129 118 L CA -0.739 54.120 54.840 0.032 0.000 0.803 118 L CB 0.805 42.884 42.059 0.033 0.000 1.161 118 L HN 0.635 nan 8.230 nan 0.000 0.462 119 M N -1.309 118.318 119.600 0.046 0.000 2.727 119 M HA 0.541 5.021 4.480 -0.000 0.000 0.300 119 M C -1.521 174.804 176.300 0.041 0.000 1.246 119 M CA -0.901 54.424 55.300 0.041 0.000 0.835 119 M CB 1.951 34.577 32.600 0.043 0.000 1.755 119 M HN 0.199 nan 8.290 nan 0.000 0.473 120 D N 2.573 122.994 120.400 0.034 0.000 2.339 120 D HA 0.540 5.180 4.640 -0.000 0.000 0.241 120 D C -1.312 175.008 176.300 0.033 0.000 1.183 120 D CA 0.141 54.159 54.000 0.031 0.000 0.859 120 D CB 1.437 42.251 40.800 0.024 0.000 1.067 120 D HN 0.510 nan 8.370 nan 0.000 0.484 121 L N 2.152 123.396 121.223 0.036 0.000 2.434 121 L HA 0.384 4.724 4.340 -0.000 0.000 0.260 121 L C -1.519 175.367 176.870 0.027 0.000 0.983 121 L CA -0.512 54.349 54.840 0.034 0.000 0.820 121 L CB 2.545 44.631 42.059 0.044 0.000 1.361 121 L HN 0.010 nan 8.230 nan 0.000 0.410 122 D N 3.686 124.099 120.400 0.022 0.000 2.408 122 D HA 0.351 4.991 4.640 -0.000 0.000 0.261 122 D C -0.930 175.376 176.300 0.011 0.000 1.190 122 D CA 0.015 54.024 54.000 0.015 0.000 0.910 122 D CB 1.934 42.744 40.800 0.016 0.000 1.097 122 D HN 0.221 nan 8.370 nan 0.000 0.522 123 V N 1.793 121.706 119.914 -0.001 0.000 2.432 123 V HA 0.150 4.270 4.120 -0.000 0.000 0.275 123 V C 0.768 176.846 176.094 -0.026 0.000 1.043 123 V CA -0.785 61.506 62.300 -0.015 0.000 0.925 123 V CB 1.465 33.265 31.823 -0.039 0.000 0.985 123 V HN 0.370 nan 8.190 nan 0.000 0.466 124 E N 4.390 124.576 120.200 -0.024 0.000 2.376 124 E HA 0.138 4.487 4.350 -0.000 0.000 0.266 124 E C -0.507 176.051 176.600 -0.071 0.000 1.009 124 E CA -0.388 55.991 56.400 -0.035 0.000 0.902 124 E CB 0.580 30.268 29.700 -0.020 0.000 0.972 124 E HN 0.607 nan 8.360 nan 0.000 0.439 125 Q N 3.453 123.215 119.800 -0.064 0.000 2.266 125 Q HA 0.458 4.798 4.340 -0.000 0.000 0.261 125 Q C -0.466 175.483 176.000 -0.086 0.000 0.985 125 Q CA -0.679 55.075 55.803 -0.081 0.000 0.873 125 Q CB 1.805 30.503 28.738 -0.067 0.000 1.306 125 Q HN 0.583 nan 8.270 nan 0.000 0.447 126 L N -0.296 120.862 121.223 -0.108 0.000 2.319 126 L HA 0.703 5.043 4.340 -0.000 0.000 0.267 126 L C 0.495 177.302 176.870 -0.106 0.000 1.011 126 L CA -1.226 53.548 54.840 -0.110 0.000 0.818 126 L CB 1.939 43.910 42.059 -0.147 0.000 1.316 126 L HN 0.661 nan 8.230 nan 0.000 0.432 127 G N 2.673 111.420 108.800 -0.089 0.000 2.547 127 G HA2 0.474 4.434 3.960 -0.000 0.000 0.327 127 G HA3 0.474 4.434 3.960 -0.000 0.000 0.327 127 G C -0.290 174.558 174.900 -0.087 0.000 1.118 127 G CA -0.342 44.713 45.100 -0.075 0.000 1.022 127 G HN 0.242 nan 8.290 nan 0.000 0.464 128 I N 4.509 125.014 120.570 -0.108 0.000 2.396 128 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 128 I C -1.524 174.572 176.117 -0.035 0.000 1.056 128 I CA -2.087 59.146 61.300 -0.111 0.000 1.365 128 I CB 0.868 38.758 38.000 -0.183 0.000 1.407 128 I HN 0.339 nan 8.210 nan 0.000 0.509 129 P HA 0.336 nan 4.420 nan 0.000 0.288 129 P C -0.584 176.722 177.300 0.009 0.000 1.267 129 P CA -0.622 62.472 63.100 -0.010 0.000 0.815 129 P CB 1.214 32.900 31.700 -0.023 0.000 0.989 130 E N 1.984 122.188 120.200 0.007 0.000 2.417 130 E HA 0.058 4.407 4.350 -0.000 0.000 0.261 130 E C 0.172 176.754 176.600 -0.031 0.000 1.000 130 E CA 0.242 56.649 56.400 0.013 0.000 0.919 130 E CB 0.403 30.107 29.700 0.007 0.000 0.955 130 E HN 0.473 nan 8.360 nan 0.000 0.455 131 Q N 1.622 121.384 119.800 -0.065 0.000 2.501 131 Q HA 0.411 4.751 4.340 -0.000 0.000 0.288 131 Q C -1.031 174.828 176.000 -0.235 0.000 1.051 131 Q CA -1.017 54.670 55.803 -0.193 0.000 0.788 131 Q CB 1.677 30.219 28.738 -0.326 0.000 1.469 131 Q HN 0.379 nan 8.270 nan 0.000 0.416 132 E N 1.576 121.638 120.200 -0.231 0.000 2.073 132 E HA 0.222 4.572 4.350 -0.000 0.000 0.269 132 E C -1.349 175.142 176.600 -0.181 0.000 0.917 132 E CA -0.565 55.760 56.400 -0.125 0.000 0.757 132 E CB 0.558 30.224 29.700 -0.057 0.000 1.111 132 E HN 0.538 nan 8.360 nan 0.000 0.410 133 Y N 1.440 121.737 120.300 -0.005 0.000 2.397 133 Y HA -0.015 4.535 4.550 -0.000 0.000 0.335 133 Y C 1.538 177.436 175.900 -0.004 0.000 1.213 133 Y CA -0.102 57.998 58.100 -0.001 0.000 1.391 133 Y CB 1.180 39.636 38.460 -0.007 0.000 1.293 133 Y HN 0.482 nan 8.280 nan 0.000 0.557 134 S N -0.022 115.759 115.700 0.135 0.000 2.667 134 S HA 0.413 4.882 4.470 -0.000 0.000 0.251 134 S C -0.427 174.216 174.600 0.071 0.000 1.075 134 S CA -0.480 57.764 58.200 0.074 0.000 1.130 134 S CB -0.726 62.500 63.200 0.044 0.000 0.795 134 S HN 0.605 nan 8.310 nan 0.000 0.462 135 C N 0.607 119.958 119.300 0.085 0.000 3.220 135 C HA 0.306 4.766 4.460 -0.000 0.000 0.446 135 C C -1.191 173.809 174.990 0.016 0.000 0.915 135 C CA -0.609 58.433 59.018 0.040 0.000 1.200 135 C CB 0.266 28.026 27.740 0.032 0.000 1.642 135 C HN 0.461 nan 8.230 nan 0.000 0.634 136 V N 5.701 125.606 119.914 -0.015 0.000 2.524 136 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 136 V C -0.401 175.655 176.094 -0.064 0.000 1.035 136 V CA -0.511 61.753 62.300 -0.059 0.000 0.867 136 V CB 1.929 33.723 31.823 -0.048 0.000 1.004 136 V HN 0.632 nan 8.190 nan 0.000 0.426 137 V N 4.583 124.444 119.914 -0.088 0.000 2.417 137 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 137 V C -0.116 175.918 176.094 -0.100 0.000 1.024 137 V CA -0.848 61.412 62.300 -0.066 0.000 0.861 137 V CB 1.779 33.583 31.823 -0.030 0.000 0.985 137 V HN 0.820 nan 8.190 nan 0.000 0.436 138 K N 6.046 126.402 120.400 -0.074 0.000 2.274 138 K HA 0.848 5.168 4.320 -0.000 0.000 0.262 138 K C -0.564 176.002 176.600 -0.056 0.000 0.961 138 K CA -0.507 55.725 56.287 -0.091 0.000 0.833 138 K CB 1.300 33.754 32.500 -0.075 0.000 1.102 138 K HN 0.860 nan 8.250 nan 0.000 0.436 139 M N 1.411 120.970 119.600 -0.069 0.000 2.924 139 M HA 0.588 5.068 4.480 -0.000 0.000 0.271 139 M C -2.803 173.486 176.300 -0.018 0.000 1.280 139 M CA -2.415 52.873 55.300 -0.020 0.000 0.813 139 M CB 2.004 34.620 32.600 0.026 0.000 1.658 139 M HN 0.147 nan 8.290 nan 0.000 0.467 140 P HA 0.278 nan 4.420 nan 0.000 0.271 140 P C -0.183 177.155 177.300 0.063 0.000 1.220 140 P CA -0.024 63.096 63.100 0.032 0.000 0.768 140 P CB 1.106 32.827 31.700 0.036 0.000 0.848 141 S N 2.688 118.438 115.700 0.082 0.000 2.370 141 S HA -0.161 4.308 4.470 -0.000 0.000 0.226 141 S C 2.187 176.890 174.600 0.170 0.000 1.033 141 S CA 1.858 60.162 58.200 0.172 0.000 1.011 141 S CB -1.126 62.214 63.200 0.233 0.000 0.852 141 S HN 0.723 nan 8.310 nan 0.000 0.457 142 G N 2.014 110.875 108.800 0.101 0.000 2.459 142 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 142 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 142 G C 1.368 176.290 174.900 0.036 0.000 1.183 142 G CA 0.827 45.963 45.100 0.061 0.000 0.776 142 G HN 0.347 nan 8.290 nan 0.000 0.552 143 E N 0.154 120.377 120.200 0.039 0.000 2.023 143 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 143 E C 2.134 178.715 176.600 -0.032 0.000 1.003 143 E CA 0.723 57.125 56.400 0.004 0.000 0.809 143 E CB -0.688 29.026 29.700 0.022 0.000 0.755 143 E HN 0.383 nan 8.360 nan 0.000 0.449 144 F N 1.548 121.419 119.950 -0.131 0.000 2.147 144 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 144 F C 2.150 177.849 175.800 -0.169 0.000 1.084 144 F CA 1.649 59.523 58.000 -0.210 0.000 1.268 144 F CB -0.377 38.540 39.000 -0.138 0.000 1.009 144 F HN 0.001 nan 8.300 nan 0.000 0.486 145 A N -0.067 122.685 122.820 -0.115 0.000 1.969 145 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 145 A C 2.381 179.816 177.584 -0.249 0.000 1.169 145 A CA 1.498 53.422 52.037 -0.189 0.000 0.635 145 A CB -0.686 18.308 19.000 -0.010 0.000 0.810 145 A HN 0.468 nan 8.150 nan 0.000 0.445 146 R N -0.525 119.856 120.500 -0.197 0.000 2.062 146 R HA -0.011 4.328 4.340 -0.000 0.000 0.226 146 R C 1.881 178.035 176.300 -0.243 0.000 1.125 146 R CA 1.081 57.078 56.100 -0.172 0.000 0.966 146 R CB -0.222 30.017 30.300 -0.103 0.000 0.861 146 R HN 0.412 nan 8.270 nan 0.000 0.433 147 I N 0.977 121.355 120.570 -0.320 0.000 2.118 147 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 147 I C 2.449 178.320 176.117 -0.410 0.000 1.070 147 I CA 1.329 62.401 61.300 -0.380 0.000 1.327 147 I CB -1.476 36.147 38.000 -0.627 0.000 1.034 147 I HN 0.342 nan 8.210 nan 0.000 0.405 148 C N 0.274 119.229 119.300 -0.575 0.000 2.425 148 C HA -0.152 4.307 4.460 -0.000 0.000 0.277 148 C C 3.051 177.811 174.990 -0.383 0.000 1.280 148 C CA 0.822 59.541 59.018 -0.499 0.000 1.744 148 C CB -1.164 26.188 27.740 -0.646 0.000 1.989 148 C HN 0.486 nan 8.230 nan 0.000 0.491 149 R N 1.129 121.414 120.500 -0.358 0.000 2.062 149 R HA -0.120 4.219 4.340 -0.000 0.000 0.231 149 R C 1.777 177.809 176.300 -0.446 0.000 1.136 149 R CA 1.974 57.858 56.100 -0.359 0.000 0.948 149 R CB -0.427 29.730 30.300 -0.238 0.000 0.845 149 R HN 0.471 nan 8.270 nan 0.000 0.430 150 D N 1.008 121.255 120.400 -0.255 0.000 2.104 150 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 150 D C 2.044 178.244 176.300 -0.167 0.000 0.994 150 D CA 1.160 55.085 54.000 -0.126 0.000 0.830 150 D CB -0.296 40.479 40.800 -0.041 0.000 0.959 150 D HN 0.295 nan 8.370 nan 0.000 0.452 151 L N 1.354 122.474 121.223 -0.171 0.000 2.261 151 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 151 L C 2.353 179.134 176.870 -0.148 0.000 1.114 151 L CA 1.087 55.858 54.840 -0.115 0.000 0.777 151 L CB -0.523 41.483 42.059 -0.089 0.000 0.910 151 L HN 0.083 nan 8.230 nan 0.000 0.440 152 S N -2.259 113.269 115.700 -0.287 0.000 2.555 152 S HA -0.110 4.359 4.470 -0.000 0.000 0.230 152 S C 1.626 176.098 174.600 -0.214 0.000 0.978 152 S CA 0.295 58.331 58.200 -0.274 0.000 0.934 152 S CB -0.341 62.644 63.200 -0.357 0.000 0.766 152 S HN 0.466 nan 8.310 nan 0.000 0.533 153 H N 0.847 119.880 119.070 -0.061 0.000 2.520 153 H HA 0.316 4.872 4.556 -0.000 0.000 0.279 153 H C 1.744 177.052 175.328 -0.034 0.000 0.990 153 H CA 0.527 56.546 56.048 -0.048 0.000 1.288 153 H CB 0.011 29.745 29.762 -0.047 0.000 1.446 153 H HN 0.379 nan 8.280 nan 0.000 0.538 154 I N -0.396 120.218 120.570 0.072 0.000 2.400 154 I HA 0.124 4.294 4.170 -0.000 0.000 0.248 154 I C 1.420 177.550 176.117 0.022 0.000 1.109 154 I CA 0.788 62.112 61.300 0.041 0.000 1.425 154 I CB -0.629 37.388 38.000 0.028 0.000 1.094 154 I HN 0.124 nan 8.210 nan 0.000 0.425 155 G N 0.650 109.454 108.800 0.006 0.000 2.663 155 G HA2 0.361 4.320 3.960 -0.000 0.000 0.299 155 G HA3 0.361 4.320 3.960 -0.000 0.000 0.299 155 G C -0.862 174.029 174.900 -0.014 0.000 1.372 155 G CA 0.153 45.254 45.100 0.001 0.000 0.781 155 G HN 0.150 nan 8.290 nan 0.000 0.491 156 D N -1.403 118.993 120.400 -0.007 0.000 2.369 156 D HA 0.474 5.114 4.640 -0.000 0.000 0.211 156 D C 0.813 177.117 176.300 0.007 0.000 1.077 156 D CA 0.591 54.584 54.000 -0.012 0.000 0.842 156 D CB 0.786 41.586 40.800 -0.001 0.000 0.947 156 D HN 0.612 nan 8.370 nan 0.000 0.509 157 A N 0.276 123.105 122.820 0.015 0.000 2.355 157 A HA 0.649 4.969 4.320 -0.000 0.000 0.317 157 A C -1.037 176.573 177.584 0.043 0.000 1.094 157 A CA -0.862 51.195 52.037 0.034 0.000 0.764 157 A CB 2.076 21.088 19.000 0.020 0.000 1.230 157 A HN 0.131 nan 8.150 nan 0.000 0.448 158 V N 3.005 122.969 119.914 0.084 0.000 2.547 158 V HA 0.650 4.769 4.120 -0.000 0.000 0.299 158 V C -0.878 175.287 176.094 0.117 0.000 1.040 158 V CA -0.378 61.993 62.300 0.120 0.000 0.913 158 V CB 1.812 33.745 31.823 0.183 0.000 0.992 158 V HN 0.703 nan 8.190 nan 0.000 0.449 159 V N 8.331 128.301 119.914 0.092 0.000 2.284 159 V HA 0.436 4.556 4.120 -0.000 0.000 0.274 159 V C 0.108 176.224 176.094 0.037 0.000 1.023 159 V CA -0.350 61.972 62.300 0.037 0.000 0.808 159 V CB 1.003 32.824 31.823 -0.003 0.000 1.035 159 V HN 0.703 nan 8.190 nan 0.000 0.445 160 I N 3.857 124.467 120.570 0.066 0.000 2.416 160 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 160 I C 0.422 176.482 176.117 -0.096 0.000 1.051 160 I CA 0.523 61.787 61.300 -0.061 0.000 1.375 160 I CB 1.103 39.159 38.000 0.093 0.000 1.407 160 I HN 0.517 nan 8.210 nan 0.000 0.516 161 S N 5.141 120.730 115.700 -0.186 0.000 2.513 161 S HA 0.548 5.017 4.470 -0.000 0.000 0.299 161 S C -0.964 173.550 174.600 -0.143 0.000 1.087 161 S CA -0.672 57.455 58.200 -0.122 0.000 1.012 161 S CB 2.062 65.203 63.200 -0.099 0.000 1.044 161 S HN 0.719 nan 8.310 nan 0.000 0.485 162 C N 2.605 121.854 119.300 -0.085 0.000 2.505 162 C HA 0.813 5.273 4.460 -0.000 0.000 0.342 162 C C 0.374 175.338 174.990 -0.043 0.000 1.121 162 C CA -0.149 58.824 59.018 -0.075 0.000 1.306 162 C CB -0.377 27.324 27.740 -0.064 0.000 1.897 162 C HN 1.116 nan 8.230 nan 0.000 0.446 163 A N 3.875 126.671 122.820 -0.040 0.000 2.869 163 A HA 0.849 5.169 4.320 -0.000 0.000 0.244 163 A C 1.188 178.761 177.584 -0.019 0.000 1.374 163 A CA 0.461 52.483 52.037 -0.025 0.000 0.913 163 A CB 0.031 19.017 19.000 -0.023 0.000 1.589 163 A HN 1.179 nan 8.150 nan 0.000 0.485 164 K N -0.847 119.545 120.400 -0.013 0.000 2.217 164 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 164 K C 0.730 177.324 176.600 -0.009 0.000 1.051 164 K CA 2.210 58.491 56.287 -0.010 0.000 0.952 164 K CB -0.591 31.904 32.500 -0.007 0.000 0.736 164 K HN 0.696 nan 8.250 nan 0.000 0.453 165 D N -2.154 118.240 120.400 -0.009 0.000 2.469 165 D HA 0.262 4.902 4.640 -0.000 0.000 0.213 165 D C 0.486 176.784 176.300 -0.004 0.000 1.135 165 D CA 0.572 54.569 54.000 -0.005 0.000 0.834 165 D CB 1.325 42.123 40.800 -0.002 0.000 1.009 165 D HN 0.516 nan 8.370 nan 0.000 0.507 166 G N -0.283 108.510 108.800 -0.012 0.000 2.684 166 G HA2 0.551 4.510 3.960 -0.000 0.000 0.290 166 G HA3 0.551 4.510 3.960 -0.000 0.000 0.290 166 G C -1.930 172.945 174.900 -0.041 0.000 1.425 166 G CA -0.611 44.482 45.100 -0.012 0.000 0.822 166 G HN 0.020 nan 8.290 nan 0.000 0.482 167 V N -0.445 119.435 119.914 -0.057 0.000 2.962 167 V HA 0.932 5.052 4.120 -0.000 0.000 0.313 167 V C -1.213 174.741 176.094 -0.233 0.000 1.099 167 V CA -1.019 61.180 62.300 -0.168 0.000 0.971 167 V CB 2.164 33.874 31.823 -0.188 0.000 1.028 167 V HN 0.851 nan 8.190 nan 0.000 0.430 168 K N 4.492 124.647 120.400 -0.408 0.000 2.615 168 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 168 K C -2.146 174.204 176.600 -0.416 0.000 0.977 168 K CA -0.445 55.663 56.287 -0.298 0.000 0.833 168 K CB 1.323 33.757 32.500 -0.111 0.000 1.208 168 K HN 0.552 nan 8.250 nan 0.000 0.443 169 F N 2.102 122.083 119.950 0.050 0.000 2.404 169 F HA 0.411 4.937 4.527 -0.001 0.000 0.354 169 F C 0.377 176.194 175.800 0.027 0.000 1.122 169 F CA -0.601 57.431 58.000 0.053 0.000 1.080 169 F CB 1.768 40.803 39.000 0.058 0.000 1.131 169 F HN 0.341 nan 8.300 nan 0.000 0.471 170 S N 1.358 117.149 115.700 0.152 0.000 2.569 170 S HA 0.989 5.459 4.470 -0.000 0.000 0.280 170 S C -0.981 173.662 174.600 0.072 0.000 1.111 170 S CA -0.940 57.316 58.200 0.092 0.000 0.887 170 S CB 2.136 65.365 63.200 0.048 0.000 1.095 170 S HN 1.017 nan 8.310 nan 0.000 0.476 171 A N 1.000 123.849 122.820 0.049 0.000 2.547 171 A HA 0.857 5.176 4.320 -0.000 0.000 0.297 171 A C -0.376 177.221 177.584 0.022 0.000 1.056 171 A CA -0.456 51.600 52.037 0.032 0.000 0.688 171 A CB 1.441 20.457 19.000 0.027 0.000 1.282 171 A HN 1.679 nan 8.150 nan 0.000 0.400 172 S N 0.951 116.660 115.700 0.015 0.000 2.607 172 S HA 0.969 5.439 4.470 -0.000 0.000 0.303 172 S C 0.137 174.744 174.600 0.010 0.000 1.086 172 S CA 0.225 58.432 58.200 0.012 0.000 0.995 172 S CB 1.823 65.028 63.200 0.008 0.000 1.084 172 S HN 2.463 nan 8.310 nan 0.000 0.507 173 G N 0.685 109.491 108.800 0.010 0.000 2.494 173 G HA2 0.307 4.267 3.960 -0.000 0.000 0.308 173 G HA3 0.307 4.267 3.960 -0.000 0.000 0.308 173 G C 0.046 174.951 174.900 0.008 0.000 1.263 173 G CA 0.039 45.144 45.100 0.009 0.000 0.840 173 G HN 0.734 nan 8.290 nan 0.000 0.479 174 E N -0.367 119.837 120.200 0.008 0.000 2.035 174 E HA -0.205 4.145 4.350 -0.000 0.000 0.204 174 E C 2.367 178.970 176.600 0.005 0.000 1.025 174 E CA 2.103 58.506 56.400 0.005 0.000 0.835 174 E CB -0.349 29.354 29.700 0.005 0.000 0.764 174 E HN 0.483 nan 8.360 nan 0.000 0.457 175 L N -2.358 118.869 121.223 0.006 0.000 2.622 175 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 175 L C 1.066 177.939 176.870 0.006 0.000 1.156 175 L CA 0.541 55.384 54.840 0.004 0.000 0.866 175 L CB -0.316 41.745 42.059 0.003 0.000 0.980 175 L HN 0.363 nan 8.230 nan 0.000 0.448 176 G N 1.045 109.849 108.800 0.007 0.000 2.260 176 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.250 176 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.250 176 G C -1.702 173.204 174.900 0.011 0.000 1.340 176 G CA -0.279 44.826 45.100 0.008 0.000 1.056 176 G HN 0.605 nan 8.290 nan 0.000 0.471 177 N N -0.991 117.716 118.700 0.012 0.000 2.571 177 N HA 0.811 5.550 4.740 -0.000 0.000 0.273 177 N C -0.246 175.274 175.510 0.018 0.000 1.340 177 N CA -0.014 53.045 53.050 0.015 0.000 0.789 177 N CB 1.967 40.462 38.487 0.013 0.000 1.514 177 N HN 1.636 nan 8.380 nan 0.000 0.499 178 G N -0.489 108.326 108.800 0.023 0.000 2.718 178 G HA2 0.556 4.515 3.960 -0.000 0.000 0.295 178 G HA3 0.556 4.515 3.960 -0.000 0.000 0.295 178 G C -1.843 173.081 174.900 0.040 0.000 1.421 178 G CA -0.727 44.390 45.100 0.028 0.000 0.902 178 G HN 0.637 nan 8.290 nan 0.000 0.501 179 N N -0.648 118.078 118.700 0.043 0.000 2.265 179 N HA 0.734 5.474 4.740 -0.000 0.000 0.300 179 N C -0.982 174.574 175.510 0.077 0.000 1.148 179 N CA -0.635 52.450 53.050 0.059 0.000 0.772 179 N CB 2.493 41.004 38.487 0.040 0.000 1.434 179 N HN 0.405 nan 8.380 nan 0.000 0.481 180 I N 1.133 121.777 120.570 0.124 0.000 2.503 180 I HA 0.270 4.439 4.170 -0.000 0.000 0.282 180 I C -0.991 175.237 176.117 0.185 0.000 1.059 180 I CA -0.787 60.602 61.300 0.149 0.000 1.081 180 I CB 1.367 39.471 38.000 0.173 0.000 1.210 180 I HN 0.187 nan 8.210 nan 0.000 0.450 181 K N 6.642 127.110 120.400 0.112 0.000 2.211 181 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 181 K C -0.856 175.805 176.600 0.102 0.000 1.024 181 K CA -0.163 56.175 56.287 0.085 0.000 0.887 181 K CB 1.393 33.918 32.500 0.042 0.000 1.084 181 K HN 0.477 nan 8.250 nan 0.000 0.463 182 L N 2.416 123.710 121.223 0.118 0.000 2.296 182 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 182 L C -0.447 176.461 176.870 0.062 0.000 1.023 182 L CA -0.596 54.313 54.840 0.115 0.000 0.812 182 L CB 1.790 43.963 42.059 0.189 0.000 1.223 182 L HN 0.640 nan 8.230 nan 0.000 0.421 183 S N 2.295 118.024 115.700 0.047 0.000 2.489 183 S HA 0.252 4.722 4.470 -0.000 0.000 0.291 183 S C -0.335 174.281 174.600 0.026 0.000 1.151 183 S CA -0.557 57.660 58.200 0.028 0.000 1.082 183 S CB 1.697 64.911 63.200 0.023 0.000 1.019 183 S HN 0.550 nan 8.310 nan 0.000 0.492 184 Q N 1.918 121.728 119.800 0.017 0.000 2.274 184 Q HA 0.078 4.418 4.340 -0.000 0.000 0.280 184 Q C -0.574 175.433 176.000 0.012 0.000 1.047 184 Q CA 0.215 56.026 55.803 0.013 0.000 0.907 184 Q CB 0.296 29.038 28.738 0.006 0.000 1.171 184 Q HN 0.585 nan 8.270 nan 0.000 0.381 185 T N 3.096 117.658 114.554 0.012 0.000 2.870 185 T HA 0.389 4.739 4.350 -0.000 0.000 0.300 185 T C -0.393 174.311 174.700 0.006 0.000 0.989 185 T CA -0.156 61.950 62.100 0.010 0.000 1.139 185 T CB 1.009 69.884 68.868 0.011 0.000 0.920 185 T HN 0.655 nan 8.240 nan 0.000 0.537 191 E N -0.538 119.665 120.200 0.004 0.000 2.421 191 E HA 0.199 4.549 4.350 -0.000 0.000 0.276 191 E C -0.301 176.302 176.600 0.006 0.000 1.154 191 E CA -0.474 55.930 56.400 0.006 0.000 0.883 191 E CB 1.051 30.756 29.700 0.007 0.000 1.429 191 E HN 0.590 nan 8.360 nan 0.000 0.436 192 E N 0.752 120.956 120.200 0.007 0.000 1.928 192 E HA -0.132 4.217 4.350 -0.000 0.000 0.215 192 E C -0.022 176.582 176.600 0.008 0.000 0.926 192 E CA 1.318 57.723 56.400 0.008 0.000 0.951 192 E CB -0.203 29.502 29.700 0.009 0.000 0.826 192 E HN 0.286 nan 8.360 nan 0.000 0.587 193 E N -0.007 120.199 120.200 0.010 0.000 2.092 193 E HA 0.477 4.827 4.350 -0.000 0.000 0.271 193 E C -1.197 175.410 176.600 0.011 0.000 0.919 193 E CA -0.321 56.085 56.400 0.009 0.000 0.760 193 E CB 1.333 31.040 29.700 0.013 0.000 1.106 193 E HN 0.358 nan 8.360 nan 0.000 0.408 194 A N 2.964 125.789 122.820 0.008 0.000 2.281 194 A HA 0.686 5.006 4.320 -0.000 0.000 0.329 194 A C -0.693 176.897 177.584 0.009 0.000 1.122 194 A CA -0.697 51.346 52.037 0.010 0.000 0.850 194 A CB 1.103 20.108 19.000 0.007 0.000 1.207 194 A HN 0.412 nan 8.150 nan 0.000 0.495 195 V N 1.011 120.934 119.914 0.016 0.000 2.481 195 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 195 V C -0.035 176.064 176.094 0.009 0.000 1.042 195 V CA -0.097 62.215 62.300 0.019 0.000 0.928 195 V CB 1.253 33.100 31.823 0.041 0.000 0.986 195 V HN 0.912 nan 8.190 nan 0.000 0.462 196 T N 5.783 120.336 114.554 -0.002 0.000 2.879 196 T HA 0.642 4.991 4.350 -0.000 0.000 0.290 196 T C -0.544 174.147 174.700 -0.014 0.000 0.993 196 T CA -0.252 61.843 62.100 -0.008 0.000 0.975 196 T CB 1.270 70.128 68.868 -0.015 0.000 0.981 196 T HN 0.394 nan 8.240 nan 0.000 0.439 197 I N 2.485 123.048 120.570 -0.011 0.000 2.389 197 I HA 0.378 4.547 4.170 -0.000 0.000 0.288 197 I C 0.245 176.354 176.117 -0.013 0.000 0.999 197 I CA -0.689 60.603 61.300 -0.014 0.000 1.129 197 I CB 1.642 39.634 38.000 -0.013 0.000 1.288 197 I HN 0.497 nan 8.210 nan 0.000 0.444 198 E N 8.251 128.443 120.200 -0.014 0.000 2.731 198 E HA 0.184 4.533 4.350 -0.000 0.000 0.220 198 E C -1.052 175.547 176.600 -0.001 0.000 1.087 198 E CA -0.540 55.855 56.400 -0.008 0.000 1.020 198 E CB 0.790 30.484 29.700 -0.010 0.000 1.339 198 E HN 0.504 nan 8.360 nan 0.000 0.444 199 M N 3.347 122.946 119.600 -0.001 0.000 2.144 199 M HA 0.217 4.697 4.480 -0.000 0.000 0.356 199 M C -0.456 175.847 176.300 0.006 0.000 1.217 199 M CA 0.209 55.511 55.300 0.004 0.000 1.087 199 M CB 0.541 33.140 32.600 -0.002 0.000 1.609 199 M HN 0.132 nan 8.290 nan 0.000 0.467 200 N N 2.663 121.370 118.700 0.012 0.000 2.319 200 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 200 N C -0.738 174.776 175.510 0.007 0.000 1.042 200 N CA 0.728 53.783 53.050 0.009 0.000 0.879 200 N CB 0.284 38.778 38.487 0.011 0.000 1.052 200 N HN 0.602 nan 8.380 nan 0.000 0.446 201 E N 0.027 120.234 120.200 0.011 0.000 2.207 201 E HA 0.432 4.782 4.350 -0.000 0.000 0.270 201 E C -2.564 174.042 176.600 0.009 0.000 0.927 201 E CA -2.177 54.228 56.400 0.008 0.000 0.799 201 E CB 1.405 31.110 29.700 0.009 0.000 1.172 201 E HN 0.028 nan 8.360 nan 0.000 0.404 202 P HA 0.129 nan 4.420 nan 0.000 0.272 202 P C -1.041 176.261 177.300 0.002 0.000 1.223 202 P CA -0.406 62.693 63.100 -0.002 0.000 0.784 202 P CB 0.618 32.314 31.700 -0.008 0.000 0.923 203 V N -0.723 119.190 119.914 -0.001 0.000 2.971 203 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 203 V C -1.131 174.957 176.094 -0.010 0.000 1.130 203 V CA -0.872 61.431 62.300 0.006 0.000 0.964 203 V CB 2.034 33.879 31.823 0.035 0.000 1.029 203 V HN 0.513 nan 8.190 nan 0.000 0.427 204 Q N 2.430 122.222 119.800 -0.014 0.000 2.444 204 Q HA 0.687 5.027 4.340 -0.000 0.000 0.251 204 Q C -2.295 173.670 176.000 -0.058 0.000 0.939 204 Q CA -0.494 55.288 55.803 -0.034 0.000 0.740 204 Q CB 1.657 30.372 28.738 -0.038 0.000 1.308 204 Q HN 0.835 nan 8.270 nan 0.000 0.461 205 L N 1.302 122.482 121.223 -0.071 0.000 2.286 205 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 205 L C -0.087 176.572 176.870 -0.352 0.000 1.012 205 L CA -0.512 54.185 54.840 -0.239 0.000 0.818 205 L CB 2.329 44.236 42.059 -0.254 0.000 1.337 205 L HN 0.443 nan 8.230 nan 0.000 0.438 206 T N 0.763 114.942 114.554 -0.624 0.000 2.841 206 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 206 T C -1.267 172.981 174.700 -0.753 0.000 1.000 206 T CA -0.203 61.627 62.100 -0.450 0.000 0.977 206 T CB 0.713 69.437 68.868 -0.241 0.000 0.979 206 T HN 0.142 nan 8.240 nan 0.000 0.446 207 F N 0.792 120.774 119.950 0.052 0.000 2.613 207 F HA 0.661 5.187 4.527 -0.001 0.000 0.310 207 F C 0.083 175.904 175.800 0.035 0.000 1.085 207 F CA -1.421 56.609 58.000 0.050 0.000 0.945 207 F CB 1.409 40.463 39.000 0.089 0.000 1.298 207 F HN 0.609 nan 8.300 nan 0.000 0.455 208 A N 2.790 125.747 122.820 0.229 0.000 2.347 208 A HA 0.450 4.769 4.320 -0.000 0.000 0.287 208 A C 0.930 178.590 177.584 0.126 0.000 1.199 208 A CA -0.242 51.892 52.037 0.162 0.000 0.851 208 A CB -0.076 19.050 19.000 0.211 0.000 1.118 208 A HN 0.954 nan 8.150 nan 0.000 0.525 209 L N 2.329 123.574 121.223 0.037 0.000 2.079 209 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 209 L C 2.756 179.517 176.870 -0.181 0.000 1.081 209 L CA 1.966 56.758 54.840 -0.079 0.000 0.752 209 L CB -0.453 41.537 42.059 -0.116 0.000 0.896 209 L HN 0.973 nan 8.230 nan 0.000 0.433 210 R N -0.209 120.200 120.500 -0.152 0.000 2.133 210 R HA -0.276 4.063 4.340 -0.000 0.000 0.245 210 R C 2.348 178.332 176.300 -0.528 0.000 1.137 210 R CA 2.416 58.311 56.100 -0.340 0.000 0.947 210 R CB -0.671 29.489 30.300 -0.234 0.000 0.865 210 R HN 0.272 nan 8.270 nan 0.000 0.437 211 Y N 0.813 120.932 120.300 -0.300 0.000 2.224 211 Y HA -0.164 4.386 4.550 -0.001 0.000 0.289 211 Y C 2.346 177.723 175.900 -0.872 0.000 1.146 211 Y CA 1.409 59.289 58.100 -0.367 0.000 1.182 211 Y CB -0.148 38.156 38.460 -0.260 0.000 0.983 211 Y HN 0.077 nan 8.280 nan 0.000 0.524 212 L N -0.167 120.720 121.223 -0.561 0.000 2.083 212 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 212 L C 1.752 178.372 176.870 -0.416 0.000 1.083 212 L CA 1.155 55.653 54.840 -0.570 0.000 0.752 212 L CB -0.604 41.315 42.059 -0.233 0.000 0.899 212 L HN 0.333 nan 8.230 nan 0.000 0.433 213 N N -0.236 118.197 118.700 -0.445 0.000 2.443 213 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 213 N C 1.621 176.933 175.510 -0.330 0.000 1.037 213 N CA 1.189 53.995 53.050 -0.407 0.000 0.896 213 N CB -0.083 38.117 38.487 -0.477 0.000 0.959 213 N HN 0.239 nan 8.380 nan 0.000 0.442 214 F N 0.417 120.221 119.950 -0.244 0.000 2.147 214 F HA 0.081 4.608 4.527 -0.000 0.000 0.291 214 F C 1.930 177.687 175.800 -0.072 0.000 1.093 214 F CA 0.145 58.068 58.000 -0.129 0.000 1.263 214 F CB -0.853 38.089 39.000 -0.096 0.000 1.036 214 F HN -0.134 nan 8.300 nan 0.000 0.481 215 F N 0.928 120.769 119.950 -0.182 0.000 2.147 215 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 215 F C 2.750 178.335 175.800 -0.359 0.000 1.084 215 F CA 1.628 59.190 58.000 -0.730 0.000 1.268 215 F CB -2.389 36.286 39.000 -0.541 0.000 1.009 215 F HN 0.055 nan 8.300 nan 0.000 0.486 216 T N -2.485 112.116 114.554 0.078 0.000 3.051 216 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 216 T C 1.692 176.374 174.700 -0.029 0.000 1.127 216 T CA 0.523 62.668 62.100 0.075 0.000 1.107 216 T CB -0.230 68.646 68.868 0.014 0.000 0.898 216 T HN 0.065 nan 8.240 nan 0.000 0.517 217 K N 1.577 121.967 120.400 -0.017 0.000 2.360 217 K HA 0.188 4.508 4.320 -0.000 0.000 0.201 217 K C 2.145 178.708 176.600 -0.062 0.000 1.046 217 K CA 0.995 57.282 56.287 -0.000 0.000 0.945 217 K CB -0.546 32.000 32.500 0.077 0.000 0.750 217 K HN 0.575 nan 8.250 nan 0.000 0.464 218 A N 0.726 123.434 122.820 -0.186 0.000 2.259 218 A HA 0.011 4.331 4.320 -0.000 0.000 0.208 218 A C 1.866 179.144 177.584 -0.510 0.000 1.201 218 A CA 0.576 52.404 52.037 -0.349 0.000 0.824 218 A CB -0.441 18.294 19.000 -0.441 0.000 0.838 218 A HN 0.143 nan 8.150 nan 0.000 0.485 219 T N 1.774 116.158 114.554 -0.284 0.000 2.759 219 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 219 T C -0.324 174.392 174.700 0.026 0.000 1.042 219 T CA 1.834 63.914 62.100 -0.032 0.000 1.140 219 T CB -0.821 68.095 68.868 0.079 0.000 0.864 219 T HN 0.545 nan 8.240 nan 0.000 0.455 220 P HA 0.086 nan 4.420 nan 0.000 0.234 220 P C 1.182 178.494 177.300 0.020 0.000 1.167 220 P CA 0.650 63.756 63.100 0.011 0.000 0.763 220 P CB -0.232 31.466 31.700 -0.003 0.000 0.835 221 L N -1.329 119.905 121.223 0.017 0.000 2.395 221 L HA 0.081 4.420 4.340 -0.000 0.000 0.218 221 L C 1.280 178.201 176.870 0.086 0.000 1.130 221 L CA 0.600 55.463 54.840 0.039 0.000 0.826 221 L CB -0.069 42.007 42.059 0.028 0.000 0.941 221 L HN 0.029 nan 8.230 nan 0.000 0.451 222 S N -2.117 113.665 115.700 0.136 0.000 2.537 222 S HA 0.214 4.684 4.470 -0.000 0.000 0.271 222 S C 0.737 175.414 174.600 0.129 0.000 1.148 222 S CA -0.142 58.139 58.200 0.135 0.000 0.868 222 S CB 1.513 64.820 63.200 0.179 0.000 1.115 222 S HN 0.145 nan 8.310 nan 0.000 0.461 223 S N 2.233 117.979 115.700 0.077 0.000 2.387 223 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 223 S C 1.066 175.700 174.600 0.057 0.000 1.026 223 S CA 1.305 59.542 58.200 0.061 0.000 0.972 223 S CB -0.616 62.606 63.200 0.036 0.000 0.814 223 S HN 0.997 nan 8.310 nan 0.000 0.477 224 T N 0.533 115.108 114.554 0.036 0.000 2.925 224 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 224 T C -0.954 173.704 174.700 -0.071 0.000 1.021 224 T CA -0.482 61.612 62.100 -0.010 0.000 1.042 224 T CB 1.648 70.501 68.868 -0.027 0.000 1.037 224 T HN 0.398 nan 8.240 nan 0.000 0.481 225 V N 2.986 122.798 119.914 -0.170 0.000 2.841 225 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 225 V C -0.665 175.205 176.094 -0.374 0.000 1.090 225 V CA -0.239 61.812 62.300 -0.415 0.000 0.930 225 V CB 2.240 33.714 31.823 -0.582 0.000 1.014 225 V HN 1.172 nan 8.190 nan 0.000 0.425 226 T N 7.061 121.361 114.554 -0.424 0.000 2.841 226 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 226 T C -0.981 173.480 174.700 -0.399 0.000 0.991 226 T CA -0.496 61.400 62.100 -0.339 0.000 0.966 226 T CB 0.764 69.487 68.868 -0.242 0.000 0.962 226 T HN 0.678 nan 8.240 nan 0.000 0.438 227 L N 4.108 125.112 121.223 -0.366 0.000 2.275 227 L HA 0.622 4.962 4.340 -0.000 0.000 0.288 227 L C 0.182 176.865 176.870 -0.311 0.000 1.046 227 L CA -0.805 53.815 54.840 -0.367 0.000 0.805 227 L CB 1.743 43.614 42.059 -0.312 0.000 1.193 227 L HN 0.594 nan 8.230 nan 0.000 0.426 228 S N 5.265 120.710 115.700 -0.426 0.000 2.478 228 S HA 0.849 5.319 4.470 -0.000 0.000 0.312 228 S C -0.372 173.916 174.600 -0.520 0.000 1.094 228 S CA -0.832 57.045 58.200 -0.539 0.000 1.081 228 S CB 1.617 64.242 63.200 -0.959 0.000 1.007 228 S HN 0.655 nan 8.310 nan 0.000 0.475 229 M N 0.456 119.965 119.600 -0.152 0.000 2.575 229 M HA 0.809 5.288 4.480 -0.000 0.000 0.284 229 M C -1.034 175.451 176.300 0.308 0.000 1.253 229 M CA -0.671 54.698 55.300 0.115 0.000 0.861 229 M CB 2.212 34.886 32.600 0.125 0.000 1.733 229 M HN 0.385 nan 8.290 nan 0.000 0.462 230 S N -0.269 115.627 115.700 0.326 0.000 2.607 230 S HA 0.826 5.296 4.470 -0.000 0.000 0.273 230 S C 0.453 175.142 174.600 0.149 0.000 1.148 230 S CA -0.006 58.321 58.200 0.211 0.000 0.833 230 S CB 1.980 65.278 63.200 0.164 0.000 1.130 230 S HN 1.073 nan 8.310 nan 0.000 0.470 231 A N 2.022 124.892 122.820 0.084 0.000 2.766 231 A HA -0.232 4.088 4.320 -0.000 0.000 0.234 231 A C 0.662 178.277 177.584 0.052 0.000 1.284 231 A CA 2.399 54.466 52.037 0.051 0.000 1.067 231 A CB -1.007 18.010 19.000 0.029 0.000 0.598 231 A HN 0.861 nan 8.150 nan 0.000 0.486 232 D N -0.604 119.824 120.400 0.047 0.000 2.525 232 D HA 0.352 4.991 4.640 -0.000 0.000 0.229 232 D C 0.312 176.658 176.300 0.076 0.000 1.202 232 D CA 0.604 54.628 54.000 0.041 0.000 0.828 232 D CB 0.041 40.852 40.800 0.019 0.000 1.008 232 D HN 0.464 nan 8.370 nan 0.000 0.493 233 V N -2.973 117.017 119.914 0.127 0.000 3.284 233 V HA 0.663 4.782 4.120 -0.000 0.000 0.309 233 V C -2.732 173.520 176.094 0.262 0.000 1.190 233 V CA -2.461 59.936 62.300 0.163 0.000 1.038 233 V CB 0.845 32.756 31.823 0.146 0.000 1.198 233 V HN -0.283 nan 8.190 nan 0.000 0.465 234 P HA 0.319 nan 4.420 nan 0.000 0.270 234 P C -0.958 176.507 177.300 0.275 0.000 1.223 234 P CA -0.084 63.206 63.100 0.316 0.000 0.785 234 P CB 0.279 32.157 31.700 0.296 0.000 0.923 235 L N 2.438 123.700 121.223 0.066 0.000 2.309 235 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 235 L C -1.172 175.540 176.870 -0.262 0.000 1.036 235 L CA -0.388 54.315 54.840 -0.229 0.000 0.806 235 L CB 1.351 42.858 42.059 -0.920 0.000 1.220 235 L HN 0.028 nan 8.230 nan 0.000 0.429 236 V N 5.575 125.237 119.914 -0.421 0.000 2.334 236 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 236 V C -0.225 175.559 176.094 -0.516 0.000 1.016 236 V CA -0.717 61.221 62.300 -0.604 0.000 0.832 236 V CB 1.199 32.541 31.823 -0.801 0.000 0.999 236 V HN 0.563 nan 8.190 nan 0.000 0.439 237 V N 4.528 124.187 119.914 -0.425 0.000 2.348 237 V HA 0.453 4.573 4.120 -0.000 0.000 0.270 237 V C 0.110 176.039 176.094 -0.275 0.000 1.037 237 V CA -0.346 61.749 62.300 -0.341 0.000 0.872 237 V CB 1.209 32.956 31.823 -0.127 0.000 1.002 237 V HN 1.013 nan 8.190 nan 0.000 0.464 238 E N 4.397 124.363 120.200 -0.390 0.000 2.210 238 E HA 0.526 4.876 4.350 -0.000 0.000 0.266 238 E C -1.926 174.452 176.600 -0.370 0.000 0.883 238 E CA -0.700 55.535 56.400 -0.276 0.000 0.761 238 E CB 1.605 31.135 29.700 -0.283 0.000 1.156 238 E HN 0.610 nan 8.360 nan 0.000 0.412 239 Y N 2.728 123.022 120.300 -0.010 0.000 2.341 239 Y HA 0.316 4.865 4.550 -0.001 0.000 0.338 239 Y C 0.284 176.205 175.900 0.036 0.000 0.965 239 Y CA -0.941 57.172 58.100 0.022 0.000 1.108 239 Y CB 1.580 40.086 38.460 0.077 0.000 1.180 239 Y HN 0.280 nan 8.280 nan 0.000 0.458 240 K N 4.475 124.952 120.400 0.130 0.000 2.258 240 K HA 0.386 4.705 4.320 -0.000 0.000 0.284 240 K C -0.570 176.097 176.600 0.112 0.000 1.051 240 K CA -0.289 56.068 56.287 0.117 0.000 0.923 240 K CB 0.636 33.167 32.500 0.052 0.000 1.046 240 K HN 0.767 nan 8.250 nan 0.000 0.474 241 I N 4.842 125.470 120.570 0.097 0.000 2.206 241 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 241 I C 0.929 177.059 176.117 0.020 0.000 1.156 241 I CA 0.007 61.336 61.300 0.049 0.000 1.356 241 I CB -0.324 37.688 38.000 0.019 0.000 1.494 241 I HN 0.858 nan 8.210 nan 0.000 0.601 242 A N 4.870 127.703 122.820 0.022 0.000 5.584 242 A HA -0.276 4.044 4.320 -0.000 0.000 0.303 242 A C 0.746 178.335 177.584 0.008 0.000 1.923 242 A CA 1.365 53.406 52.037 0.007 0.000 0.717 242 A CB -0.888 18.104 19.000 -0.014 0.000 1.281 242 A HN 0.649 nan 8.150 nan 0.000 0.379 243 D N -0.379 120.018 120.400 -0.005 0.000 2.738 243 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 243 D C 0.925 177.220 176.300 -0.007 0.000 1.270 243 D CA 0.543 54.544 54.000 0.001 0.000 0.833 243 D CB 0.432 41.232 40.800 -0.000 0.000 1.040 243 D HN 0.497 nan 8.370 nan 0.000 0.487 244 M N -0.758 118.831 119.600 -0.018 0.000 2.393 244 M HA 0.231 4.711 4.480 -0.000 0.000 0.270 244 M C 0.709 176.998 176.300 -0.019 0.000 1.127 244 M CA 0.395 55.673 55.300 -0.036 0.000 1.104 244 M CB 1.144 33.681 32.600 -0.105 0.000 1.523 244 M HN 0.141 nan 8.290 nan 0.000 0.546 245 G N -0.490 108.304 108.800 -0.010 0.000 2.534 245 G HA2 0.233 4.193 3.960 -0.000 0.000 0.142 245 G HA3 0.233 4.193 3.960 -0.000 0.000 0.142 245 G C -1.521 173.374 174.900 -0.007 0.000 1.178 245 G CA -0.191 44.875 45.100 -0.057 0.000 1.037 245 G HN 0.661 nan 8.290 nan 0.000 0.474 246 H N -2.072 117.000 119.070 0.002 0.000 2.863 246 H HA 0.799 5.355 4.556 -0.000 0.000 0.274 246 H C -1.821 173.495 175.328 -0.019 0.000 1.457 246 H CA -0.781 55.267 56.048 0.000 0.000 1.151 246 H CB 1.490 31.244 29.762 -0.013 0.000 1.844 246 H HN 1.311 nan 8.280 nan 0.000 0.562 247 L N 0.533 121.858 121.223 0.170 0.000 2.528 247 L HA 0.559 4.899 4.340 -0.000 0.000 0.267 247 L C -1.547 175.317 176.870 -0.010 0.000 0.961 247 L CA -0.258 54.589 54.840 0.011 0.000 0.866 247 L CB 1.862 43.883 42.059 -0.062 0.000 1.248 247 L HN 0.755 nan 8.230 nan 0.000 0.404 248 K N 4.321 124.653 120.400 -0.114 0.000 2.259 248 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 248 K C -1.725 174.643 176.600 -0.387 0.000 0.936 248 K CA -0.534 55.624 56.287 -0.214 0.000 0.810 248 K CB 2.068 34.447 32.500 -0.201 0.000 1.143 248 K HN 0.412 nan 8.250 nan 0.000 0.427 249 Y N 1.006 121.061 120.300 -0.409 0.000 2.409 249 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 249 Y C -0.845 174.744 175.900 -0.519 0.000 0.973 249 Y CA -0.909 56.852 58.100 -0.566 0.000 1.064 249 Y CB 1.306 38.849 38.460 -1.528 0.000 1.207 249 Y HN 0.403 nan 8.280 nan 0.000 0.452 250 Y N 3.021 123.246 120.300 -0.125 0.000 2.393 250 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 250 Y C -0.898 175.077 175.900 0.125 0.000 0.988 250 Y CA -1.269 56.818 58.100 -0.022 0.000 1.078 250 Y CB 1.823 40.284 38.460 0.002 0.000 1.203 250 Y HN 0.453 nan 8.280 nan 0.000 0.453 251 L N 2.873 124.266 121.223 0.283 0.000 2.376 251 L HA 0.888 5.228 4.340 -0.000 0.000 0.275 251 L C -0.374 176.642 176.870 0.244 0.000 0.987 251 L CA -0.749 54.268 54.840 0.295 0.000 0.828 251 L CB 1.178 43.434 42.059 0.328 0.000 1.249 251 L HN 0.726 nan 8.230 nan 0.000 0.409 252 A N 7.084 130.033 122.820 0.215 0.000 2.425 252 A HA 0.633 4.953 4.320 -0.000 0.000 0.242 252 A C -2.416 175.370 177.584 0.336 0.000 1.077 252 A CA -0.742 51.434 52.037 0.230 0.000 0.781 252 A CB -0.575 18.500 19.000 0.124 0.000 1.020 252 A HN 0.616 nan 8.150 nan 0.000 0.494 253 P HA 0.273 nan 4.420 nan 0.000 0.278 253 P C -0.970 176.321 177.300 -0.015 0.000 1.258 253 P CA -0.625 62.526 63.100 0.086 0.000 0.811 253 P CB 0.844 32.488 31.700 -0.093 0.000 1.063 254 K N 1.720 122.047 120.400 -0.122 0.000 2.248 254 K HA 0.258 4.578 4.320 -0.000 0.000 0.281 254 K C 0.181 176.731 176.600 -0.083 0.000 1.054 254 K CA -0.713 55.532 56.287 -0.071 0.000 0.903 254 K CB 0.111 32.571 32.500 -0.067 0.000 1.077 254 K HN 0.288 nan 8.250 nan 0.000 0.474 255 I N 4.377 124.921 120.570 -0.043 0.000 2.683 255 I HA -0.065 4.105 4.170 -0.000 0.000 0.286 255 I C 0.745 176.837 176.117 -0.042 0.000 1.175 255 I CA 0.693 61.971 61.300 -0.038 0.000 1.429 255 I CB 0.210 38.200 38.000 -0.016 0.000 1.371 255 I HN 0.753 nan 8.210 nan 0.000 0.569 256 E N 4.100 124.272 120.200 -0.047 0.000 2.267 256 E HA 0.184 4.533 4.350 -0.000 0.000 0.258 256 E C -0.629 175.955 176.600 -0.028 0.000 1.074 256 E CA -0.879 55.495 56.400 -0.043 0.000 0.915 256 E CB 0.691 30.359 29.700 -0.054 0.000 1.186 256 E HN 0.346 nan 8.360 nan 0.000 0.439 257 D N 1.502 121.887 120.400 -0.024 0.000 2.383 257 D HA -0.016 4.624 4.640 -0.000 0.000 0.275 257 D C -0.242 176.048 176.300 -0.015 0.000 1.344 257 D CA 0.926 54.916 54.000 -0.017 0.000 0.984 257 D CB 0.072 40.863 40.800 -0.015 0.000 1.104 257 D HN 0.373 nan 8.370 nan 0.000 0.524 258 E N 1.137 121.330 120.200 -0.012 0.000 2.801 258 E HA 0.022 4.372 4.350 -0.000 0.000 0.212 258 E C 0.093 176.689 176.600 -0.007 0.000 0.963 258 E CA -0.299 56.095 56.400 -0.010 0.000 1.247 258 E CB 0.780 30.474 29.700 -0.010 0.000 1.076 258 E HN 0.246 nan 8.360 nan 0.000 0.504 259 E N 0.000 120.196 120.200 -0.007 0.000 2.725 259 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 259 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 259 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440