REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vym_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 F N 4.245 124.123 119.950 -0.121 0.000 2.396 2 F HA 0.658 5.184 4.527 -0.002 0.000 0.343 2 F C -0.583 175.086 175.800 -0.218 0.000 1.104 2 F CA 0.122 58.010 58.000 -0.188 0.000 1.161 2 F CB 0.730 39.635 39.000 -0.159 0.000 1.146 2 F HN 0.625 nan 8.300 nan 0.000 0.522 3 E N 4.642 124.140 120.200 -1.170 0.000 2.349 3 E HA 0.602 4.952 4.350 -0.001 0.000 0.290 3 E C -2.135 173.858 176.600 -1.011 0.000 0.901 3 E CA -0.695 55.114 56.400 -0.985 0.000 0.800 3 E CB 1.276 30.694 29.700 -0.470 0.000 1.303 3 E HN 0.868 nan 8.360 nan 0.000 0.397 4 A N 5.010 127.285 122.820 -0.909 0.000 2.357 4 A HA 0.533 4.852 4.320 -0.001 0.000 0.295 4 A C -0.931 176.566 177.584 -0.145 0.000 1.121 4 A CA -0.705 50.952 52.037 -0.633 0.000 0.742 4 A CB 1.080 19.541 19.000 -0.899 0.000 1.181 4 A HN 0.558 nan 8.150 nan 0.000 0.454 5 R N 3.202 123.741 120.500 0.066 0.000 2.246 5 R HA 0.571 4.910 4.340 -0.001 0.000 0.332 5 R C -1.785 174.697 176.300 0.304 0.000 0.974 5 R CA -0.557 55.630 56.100 0.145 0.000 0.837 5 R CB 0.761 31.101 30.300 0.067 0.000 1.145 5 R HN 0.626 nan 8.270 nan 0.000 0.467 6 L N 5.925 127.329 121.223 0.301 0.000 2.280 6 L HA 0.250 4.589 4.340 -0.001 0.000 0.287 6 L C 0.305 177.235 176.870 0.099 0.000 1.023 6 L CA -0.197 54.770 54.840 0.211 0.000 0.819 6 L CB 1.885 44.059 42.059 0.191 0.000 1.212 6 L HN 0.574 nan 8.230 nan 0.000 0.420 7 V N 3.117 123.064 119.914 0.055 0.000 2.453 7 V HA -0.052 4.068 4.120 -0.001 0.000 0.247 7 V C 0.960 177.060 176.094 0.011 0.000 1.048 7 V CA 1.287 63.608 62.300 0.035 0.000 1.049 7 V CB -0.371 31.466 31.823 0.024 0.000 0.672 7 V HN 0.746 nan 8.190 nan 0.000 0.457 8 Q N 0.231 120.024 119.800 -0.012 0.000 2.503 8 Q HA 0.264 4.603 4.340 -0.001 0.000 0.227 8 Q C 1.209 177.194 176.000 -0.025 0.000 1.109 8 Q CA 0.414 56.204 55.803 -0.022 0.000 0.922 8 Q CB 1.123 29.840 28.738 -0.034 0.000 1.249 8 Q HN 0.442 nan 8.270 nan 0.000 0.530 9 G N 1.797 110.582 108.800 -0.025 0.000 2.422 9 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 9 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 9 G C 1.526 176.390 174.900 -0.060 0.000 1.140 9 G CA 0.901 45.975 45.100 -0.043 0.000 0.775 9 G HN 0.624 nan 8.290 nan 0.000 0.545 10 S N 1.028 116.695 115.700 -0.055 0.000 2.409 10 S HA -0.256 4.214 4.470 -0.001 0.000 0.237 10 S C 2.245 176.826 174.600 -0.033 0.000 1.060 10 S CA 1.477 59.649 58.200 -0.048 0.000 1.052 10 S CB -0.523 62.656 63.200 -0.035 0.000 0.871 10 S HN 0.368 nan 8.310 nan 0.000 0.465 11 I N 0.576 121.129 120.570 -0.028 0.000 2.163 11 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 11 I C 2.547 178.669 176.117 0.009 0.000 1.085 11 I CA 1.379 62.668 61.300 -0.018 0.000 1.347 11 I CB -0.307 37.669 38.000 -0.041 0.000 1.044 11 I HN 0.296 nan 8.210 nan 0.000 0.408 12 L N 0.709 121.944 121.223 0.019 0.000 2.156 12 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 12 L C 2.324 179.218 176.870 0.041 0.000 1.095 12 L CA 1.698 56.577 54.840 0.066 0.000 0.770 12 L CB -0.511 41.602 42.059 0.090 0.000 0.914 12 L HN 0.031 nan 8.230 nan 0.000 0.439 13 K N -0.324 120.067 120.400 -0.013 0.000 2.020 13 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 13 K C 2.094 178.695 176.600 0.002 0.000 1.050 13 K CA 2.108 58.377 56.287 -0.029 0.000 0.929 13 K CB -0.203 32.256 32.500 -0.068 0.000 0.714 13 K HN 0.276 nan 8.250 nan 0.000 0.443 14 K N 0.462 120.863 120.400 0.002 0.000 2.057 14 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 14 K C 2.101 178.719 176.600 0.029 0.000 1.050 14 K CA 1.113 57.404 56.287 0.007 0.000 0.935 14 K CB -0.131 32.366 32.500 -0.005 0.000 0.715 14 K HN -0.063 nan 8.250 nan 0.000 0.439 15 V N 1.809 121.753 119.914 0.050 0.000 2.287 15 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 15 V C 2.225 178.385 176.094 0.110 0.000 1.053 15 V CA 1.499 63.846 62.300 0.078 0.000 1.027 15 V CB -0.366 31.528 31.823 0.119 0.000 0.646 15 V HN 0.317 nan 8.190 nan 0.000 0.447 16 L N -0.364 120.934 121.223 0.125 0.000 2.046 16 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 16 L C 2.643 179.568 176.870 0.092 0.000 1.077 16 L CA 1.816 56.737 54.840 0.134 0.000 0.747 16 L CB -1.296 40.830 42.059 0.113 0.000 0.896 16 L HN 0.420 nan 8.230 nan 0.000 0.432 17 E N -0.212 120.025 120.200 0.062 0.000 2.204 17 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 17 E C 1.983 178.622 176.600 0.065 0.000 0.990 17 E CA 1.109 57.539 56.400 0.049 0.000 0.821 17 E CB 0.116 29.830 29.700 0.024 0.000 0.750 17 E HN 0.404 nan 8.360 nan 0.000 0.477 18 A N -0.177 122.689 122.820 0.076 0.000 2.218 18 A HA 0.123 4.443 4.320 -0.001 0.000 0.209 18 A C 1.944 179.634 177.584 0.177 0.000 1.168 18 A CA 0.245 52.349 52.037 0.112 0.000 0.804 18 A CB 0.080 19.138 19.000 0.096 0.000 0.834 18 A HN 0.136 nan 8.150 nan 0.000 0.482 19 L N -1.348 119.956 121.223 0.134 0.000 2.685 19 L HA 0.074 4.413 4.340 -0.001 0.000 0.235 19 L C 2.249 179.167 176.870 0.079 0.000 1.070 19 L CA 0.770 55.684 54.840 0.123 0.000 0.888 19 L CB 0.083 42.198 42.059 0.094 0.000 1.203 19 L HN 0.459 nan 8.230 nan 0.000 0.499 20 K N -0.553 119.893 120.400 0.078 0.000 2.217 20 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 20 K C 0.952 177.565 176.600 0.021 0.000 1.051 20 K CA 1.428 57.750 56.287 0.059 0.000 0.952 20 K CB -0.053 32.486 32.500 0.065 0.000 0.736 20 K HN 0.100 nan 8.250 nan 0.000 0.453 21 D N 0.598 121.008 120.400 0.016 0.000 2.249 21 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 21 D C 1.683 177.816 176.300 -0.280 0.000 0.962 21 D CA 0.586 54.571 54.000 -0.026 0.000 0.860 21 D CB 0.212 41.098 40.800 0.143 0.000 0.955 21 D HN 0.170 nan 8.370 nan 0.000 0.505 22 L N 0.434 121.484 121.223 -0.288 0.000 2.298 22 L HA 0.276 4.615 4.340 -0.001 0.000 0.209 22 L C 0.540 177.290 176.870 -0.199 0.000 1.084 22 L CA 0.646 55.218 54.840 -0.448 0.000 0.816 22 L CB 0.388 42.354 42.059 -0.155 0.000 0.967 22 L HN -0.070 nan 8.230 nan 0.000 0.460 23 I N -2.774 117.744 120.570 -0.087 0.000 2.619 23 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 23 I C -0.349 175.761 176.117 -0.011 0.000 1.100 23 I CA -0.497 60.776 61.300 -0.046 0.000 1.043 23 I CB 2.003 39.986 38.000 -0.027 0.000 1.239 23 I HN -0.147 nan 8.210 nan 0.000 0.420 24 N N 3.461 122.157 118.700 -0.006 0.000 2.387 24 N HA 0.166 4.906 4.740 -0.001 0.000 0.176 24 N C -0.748 174.790 175.510 0.047 0.000 1.022 24 N CA 0.712 53.774 53.050 0.021 0.000 0.883 24 N CB 0.411 38.908 38.487 0.016 0.000 1.019 24 N HN 0.668 nan 8.380 nan 0.000 0.435 25 E N -1.035 119.190 120.200 0.041 0.000 2.367 25 E HA 0.775 5.124 4.350 -0.001 0.000 0.273 25 E C -1.528 175.105 176.600 0.055 0.000 0.903 25 E CA -0.987 55.453 56.400 0.066 0.000 0.764 25 E CB 2.641 32.372 29.700 0.053 0.000 1.252 25 E HN 0.089 nan 8.360 nan 0.000 0.446 26 A N 0.876 123.752 122.820 0.094 0.000 2.590 26 A HA 0.413 4.732 4.320 -0.001 0.000 0.296 26 A C -1.514 176.145 177.584 0.125 0.000 1.050 26 A CA -0.705 51.358 52.037 0.043 0.000 0.697 26 A CB 0.956 19.925 19.000 -0.052 0.000 1.277 26 A HN 0.679 nan 8.150 nan 0.000 0.411 27 C N 1.647 120.981 119.300 0.057 0.000 2.435 27 C HA 0.685 5.145 4.460 -0.001 0.000 0.375 27 C C -0.780 174.251 174.990 0.067 0.000 1.281 27 C CA -0.188 58.900 59.018 0.117 0.000 1.963 27 C CB -0.812 26.957 27.740 0.048 0.000 2.490 27 C HN 0.608 nan 8.230 nan 0.000 0.557 28 W N 4.996 126.273 121.300 -0.039 0.000 2.311 28 W HA 0.304 4.962 4.660 -0.003 0.000 0.317 28 W C -0.045 176.424 176.519 -0.084 0.000 1.065 28 W CA -0.533 56.780 57.345 -0.053 0.000 1.364 28 W CB 0.245 29.672 29.460 -0.054 0.000 1.233 28 W HN 0.586 nan 8.180 nan 0.000 0.409 29 D N 4.425 124.850 120.400 0.042 0.000 2.344 29 D HA 0.121 4.760 4.640 -0.001 0.000 0.253 29 D C 0.247 176.542 176.300 -0.009 0.000 1.255 29 D CA 0.268 54.268 54.000 0.000 0.000 0.894 29 D CB 0.751 41.536 40.800 -0.026 0.000 1.067 29 D HN 0.079 nan 8.370 nan 0.000 0.492 30 I N 1.646 122.175 120.570 -0.068 0.000 2.412 30 I HA 0.301 4.471 4.170 -0.001 0.000 0.296 30 I C 0.808 176.882 176.117 -0.072 0.000 0.987 30 I CA -0.491 60.720 61.300 -0.148 0.000 1.180 30 I CB 1.346 39.043 38.000 -0.505 0.000 1.340 30 I HN 0.268 nan 8.210 nan 0.000 0.455 31 S N 2.720 118.442 115.700 0.037 0.000 2.688 31 S HA 0.331 4.800 4.470 -0.001 0.000 0.275 31 S C 0.698 175.434 174.600 0.227 0.000 1.175 31 S CA 0.050 58.303 58.200 0.089 0.000 0.818 31 S CB 1.385 64.618 63.200 0.055 0.000 1.157 31 S HN 0.588 nan 8.310 nan 0.000 0.482 32 S N 0.956 116.771 115.700 0.193 0.000 2.442 32 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 32 S C 1.767 176.454 174.600 0.145 0.000 1.007 32 S CA 1.383 59.733 58.200 0.251 0.000 0.965 32 S CB -1.060 62.231 63.200 0.151 0.000 0.773 32 S HN 1.255 nan 8.310 nan 0.000 0.504 33 S N 0.545 116.285 115.700 0.066 0.000 2.501 33 S HA 0.546 5.016 4.470 -0.001 0.000 0.220 33 S C 1.024 175.577 174.600 -0.077 0.000 0.997 33 S CA 0.152 58.344 58.200 -0.014 0.000 0.919 33 S CB -0.160 63.042 63.200 0.002 0.000 0.778 33 S HN 1.140 nan 8.310 nan 0.000 0.523 34 G N -0.050 108.734 108.800 -0.026 0.000 2.352 34 G HA2 0.335 4.294 3.960 -0.001 0.000 0.283 34 G HA3 0.335 4.294 3.960 -0.001 0.000 0.283 34 G C -1.721 173.260 174.900 0.135 0.000 1.308 34 G CA -0.422 44.669 45.100 -0.015 0.000 0.892 34 G HN 0.454 nan 8.290 nan 0.000 0.504 35 V N 1.883 121.915 119.914 0.197 0.000 2.427 35 V HA 0.609 4.729 4.120 -0.001 0.000 0.286 35 V C -0.537 175.609 176.094 0.088 0.000 1.034 35 V CA -0.915 61.500 62.300 0.191 0.000 0.893 35 V CB 1.429 33.468 31.823 0.360 0.000 0.982 35 V HN 0.666 nan 8.190 nan 0.000 0.452 36 N N 5.034 123.744 118.700 0.017 0.000 2.310 36 N HA 0.613 5.353 4.740 -0.001 0.000 0.292 36 N C -1.309 174.094 175.510 -0.178 0.000 1.049 36 N CA -0.497 52.509 53.050 -0.072 0.000 0.849 36 N CB 3.196 41.654 38.487 -0.048 0.000 1.532 36 N HN 0.589 nan 8.380 nan 0.000 0.479 37 L N 0.691 121.745 121.223 -0.282 0.000 2.381 37 L HA 0.500 4.839 4.340 -0.001 0.000 0.268 37 L C -1.212 175.507 176.870 -0.251 0.000 0.997 37 L CA -0.447 54.153 54.840 -0.400 0.000 0.818 37 L CB 2.455 44.039 42.059 -0.791 0.000 1.310 37 L HN 0.550 nan 8.230 nan 0.000 0.416 38 Q N 3.013 122.690 119.800 -0.205 0.000 2.309 38 Q HA 0.480 4.820 4.340 -0.001 0.000 0.254 38 Q C -1.822 174.107 176.000 -0.118 0.000 0.938 38 Q CA -0.252 55.471 55.803 -0.134 0.000 0.789 38 Q CB 2.108 30.786 28.738 -0.100 0.000 1.313 38 Q HN 0.659 nan 8.270 nan 0.000 0.438 39 S N 3.443 119.082 115.700 -0.101 0.000 2.537 39 S HA 0.587 5.056 4.470 -0.001 0.000 0.270 39 S C -0.770 173.798 174.600 -0.053 0.000 1.142 39 S CA -0.665 57.489 58.200 -0.078 0.000 0.870 39 S CB 1.209 64.356 63.200 -0.087 0.000 1.112 39 S HN 0.621 nan 8.310 nan 0.000 0.466 40 M N 3.333 122.901 119.600 -0.053 0.000 2.240 40 M HA 0.212 4.692 4.480 -0.001 0.000 0.333 40 M C 0.279 176.526 176.300 -0.087 0.000 1.110 40 M CA -0.255 55.010 55.300 -0.059 0.000 1.173 40 M CB -0.034 32.517 32.600 -0.082 0.000 1.458 40 M HN 0.859 nan 8.290 nan 0.000 0.458 41 D N 0.519 120.887 120.400 -0.054 0.000 2.384 41 D HA 0.052 4.692 4.640 -0.001 0.000 0.244 41 D C 0.851 177.049 176.300 -0.170 0.000 1.251 41 D CA -0.299 53.667 54.000 -0.057 0.000 0.961 41 D CB 0.378 41.209 40.800 0.051 0.000 1.116 41 D HN 0.597 nan 8.370 nan 0.000 0.484 42 S N -1.045 114.585 115.700 -0.117 0.000 2.481 42 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 42 S C 1.225 175.786 174.600 -0.065 0.000 0.996 42 S CA 0.307 58.433 58.200 -0.123 0.000 0.942 42 S CB -0.388 62.780 63.200 -0.053 0.000 0.768 42 S HN 0.381 nan 8.310 nan 0.000 0.520 43 S N 0.493 116.204 115.700 0.018 0.000 2.572 43 S HA 0.240 4.709 4.470 -0.001 0.000 0.228 43 S C -0.403 174.307 174.600 0.183 0.000 0.963 43 S CA -0.416 57.874 58.200 0.151 0.000 0.939 43 S CB -0.431 62.919 63.200 0.249 0.000 0.804 43 S HN 0.703 nan 8.310 nan 0.000 0.480 44 H N -0.555 118.549 119.070 0.057 0.000 2.791 44 H HA -0.126 4.430 4.556 -0.001 0.000 0.302 44 H C 0.742 176.069 175.328 -0.002 0.000 1.198 44 H CA 0.621 56.686 56.048 0.028 0.000 1.145 44 H CB -2.178 27.600 29.762 0.025 0.000 1.385 44 H HN 0.268 nan 8.280 nan 0.000 0.409 45 V N -1.556 118.360 119.914 0.002 0.000 2.840 45 V HA 0.071 4.190 4.120 -0.001 0.000 0.234 45 V C 1.325 177.365 176.094 -0.090 0.000 1.159 45 V CA 1.049 63.270 62.300 -0.131 0.000 1.194 45 V CB 0.612 32.140 31.823 -0.492 0.000 0.971 45 V HN 0.521 nan 8.190 nan 0.000 0.494 46 S N 0.385 116.061 115.700 -0.041 0.000 2.722 46 S HA 0.751 5.221 4.470 -0.001 0.000 0.292 46 S C -0.972 173.703 174.600 0.124 0.000 1.135 46 S CA -0.462 57.814 58.200 0.128 0.000 1.003 46 S CB 2.234 65.662 63.200 0.380 0.000 1.067 46 S HN 0.189 nan 8.310 nan 0.000 0.546 47 L N 0.948 122.269 121.223 0.163 0.000 2.354 47 L HA 0.835 5.174 4.340 -0.001 0.000 0.269 47 L C -1.382 175.582 176.870 0.156 0.000 1.005 47 L CA -0.627 54.280 54.840 0.112 0.000 0.819 47 L CB 2.058 44.144 42.059 0.045 0.000 1.311 47 L HN 0.693 nan 8.230 nan 0.000 0.423 48 V N 3.589 123.539 119.914 0.060 0.000 2.789 48 V HA 0.579 4.698 4.120 -0.001 0.000 0.311 48 V C -0.937 175.130 176.094 -0.044 0.000 1.073 48 V CA -0.586 61.688 62.300 -0.043 0.000 0.921 48 V CB 1.796 33.566 31.823 -0.088 0.000 1.009 48 V HN 0.793 nan 8.190 nan 0.000 0.426 49 Q N 3.481 123.248 119.800 -0.055 0.000 2.275 49 Q HA 0.569 4.909 4.340 -0.001 0.000 0.266 49 Q C -2.130 173.837 176.000 -0.055 0.000 1.002 49 Q CA -0.653 55.137 55.803 -0.022 0.000 0.761 49 Q CB 2.406 31.216 28.738 0.121 0.000 1.255 49 Q HN 0.707 nan 8.270 nan 0.000 0.446 50 L N 3.060 124.209 121.223 -0.123 0.000 2.317 50 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 50 L C -1.288 175.496 176.870 -0.143 0.000 1.024 50 L CA 0.232 54.988 54.840 -0.140 0.000 0.810 50 L CB 2.205 44.123 42.059 -0.235 0.000 1.240 50 L HN 0.571 nan 8.230 nan 0.000 0.427 51 T N 6.068 120.493 114.554 -0.216 0.000 2.928 51 T HA 0.572 4.921 4.350 -0.001 0.000 0.296 51 T C -0.777 173.804 174.700 -0.199 0.000 1.000 51 T CA -0.335 61.600 62.100 -0.275 0.000 0.989 51 T CB 1.102 69.651 68.868 -0.532 0.000 1.005 51 T HN 0.457 nan 8.240 nan 0.000 0.442 52 L N 3.327 124.522 121.223 -0.048 0.000 2.415 52 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 52 L C 0.299 177.234 176.870 0.107 0.000 0.984 52 L CA -0.863 53.998 54.840 0.035 0.000 0.853 52 L CB 1.531 43.715 42.059 0.208 0.000 1.215 52 L HN 0.389 nan 8.230 nan 0.000 0.419 53 R N 0.651 121.154 120.500 0.006 0.000 2.594 53 R HA 0.107 4.447 4.340 -0.001 0.000 0.272 53 R C 1.401 177.724 176.300 0.038 0.000 1.074 53 R CA 0.162 56.257 56.100 -0.008 0.000 1.105 53 R CB 1.156 31.427 30.300 -0.048 0.000 1.008 53 R HN 0.760 nan 8.270 nan 0.000 0.472 54 S N 1.804 117.409 115.700 -0.158 0.000 2.387 54 S HA -0.220 4.249 4.470 -0.001 0.000 0.230 54 S C 1.175 175.731 174.600 -0.073 0.000 1.035 54 S CA 1.510 59.424 58.200 -0.478 0.000 1.014 54 S CB -0.196 62.466 63.200 -0.896 0.000 0.836 54 S HN 0.643 nan 8.310 nan 0.000 0.466 55 E N 1.788 121.966 120.200 -0.036 0.000 2.274 55 E HA 0.162 4.511 4.350 -0.001 0.000 0.194 55 E C 2.106 178.725 176.600 0.031 0.000 0.996 55 E CA 0.659 57.067 56.400 0.013 0.000 0.840 55 E CB -0.928 28.769 29.700 -0.005 0.000 0.772 55 E HN 0.652 nan 8.360 nan 0.000 0.491 56 G N 0.223 109.020 108.800 -0.005 0.000 2.498 56 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 56 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 56 G C 0.037 174.855 174.900 -0.137 0.000 1.119 56 G CA 0.174 45.205 45.100 -0.114 0.000 0.766 56 G HN 0.088 nan 8.290 nan 0.000 0.552 57 F N -0.282 119.682 119.950 0.022 0.000 2.379 57 F HA 0.336 4.863 4.527 0.001 0.000 0.332 57 F C 1.239 177.082 175.800 0.072 0.000 1.096 57 F CA -0.962 57.089 58.000 0.085 0.000 1.105 57 F CB 1.583 40.708 39.000 0.209 0.000 1.189 57 F HN -0.051 nan 8.300 nan 0.000 0.515 58 D N 0.362 120.897 120.400 0.226 0.000 2.144 58 D HA -0.099 4.541 4.640 -0.001 0.000 0.199 58 D C 0.218 176.603 176.300 0.141 0.000 0.984 58 D CA 1.431 55.514 54.000 0.139 0.000 0.834 58 D CB 0.258 41.117 40.800 0.097 0.000 0.955 58 D HN 0.419 nan 8.370 nan 0.000 0.465 59 T N -0.989 113.668 114.554 0.172 0.000 2.886 59 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 59 T C -1.745 173.045 174.700 0.149 0.000 1.012 59 T CA -0.497 61.676 62.100 0.121 0.000 0.982 59 T CB 1.489 70.384 68.868 0.045 0.000 1.018 59 T HN -0.011 nan 8.240 nan 0.000 0.451 60 Y N 2.201 122.481 120.300 -0.034 0.000 2.441 60 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 60 Y C -0.672 175.176 175.900 -0.086 0.000 1.061 60 Y CA -0.869 57.172 58.100 -0.099 0.000 1.032 60 Y CB 1.381 39.822 38.460 -0.031 0.000 1.266 60 Y HN 0.556 nan 8.280 nan 0.000 0.441 61 R N 5.000 125.098 120.500 -0.670 0.000 2.510 61 R HA 0.653 4.992 4.340 -0.001 0.000 0.287 61 R C -2.272 173.819 176.300 -0.349 0.000 1.084 61 R CA -0.400 55.487 56.100 -0.355 0.000 0.934 61 R CB 1.195 31.334 30.300 -0.268 0.000 1.201 61 R HN 0.773 nan 8.270 nan 0.000 0.431 62 C N 5.086 124.340 119.300 -0.076 0.000 2.789 62 C HA 0.290 4.749 4.460 -0.001 0.000 0.324 62 C C 0.563 175.589 174.990 0.061 0.000 1.042 62 C CA -0.686 58.372 59.018 0.067 0.000 1.396 62 C CB 0.513 28.360 27.740 0.179 0.000 1.870 62 C HN 0.926 nan 8.230 nan 0.000 0.470 63 D N 2.447 122.870 120.400 0.039 0.000 2.117 63 D HA -0.041 4.598 4.640 -0.001 0.000 0.197 63 D C 1.009 177.328 176.300 0.032 0.000 0.987 63 D CA 1.356 55.373 54.000 0.028 0.000 0.829 63 D CB 0.204 41.013 40.800 0.015 0.000 0.961 63 D HN 0.847 nan 8.370 nan 0.000 0.460 64 R N -1.022 119.498 120.500 0.034 0.000 2.692 64 R HA 0.356 4.696 4.340 -0.001 0.000 0.269 64 R C -1.052 175.257 176.300 0.016 0.000 1.030 64 R CA -0.905 55.210 56.100 0.025 0.000 0.882 64 R CB 0.457 30.766 30.300 0.015 0.000 1.250 64 R HN -0.319 nan 8.270 nan 0.000 0.465 65 N N 1.024 119.730 118.700 0.009 0.000 2.365 65 N HA 0.055 4.794 4.740 -0.001 0.000 0.265 65 N C -0.811 174.683 175.510 -0.026 0.000 1.288 65 N CA 0.332 53.378 53.050 -0.007 0.000 0.869 65 N CB 0.394 38.880 38.487 -0.002 0.000 1.071 65 N HN 0.450 nan 8.380 nan 0.000 0.480 66 L N 1.748 122.932 121.223 -0.064 0.000 2.334 66 L HA 0.723 5.062 4.340 -0.001 0.000 0.272 66 L C 0.035 176.869 176.870 -0.059 0.000 1.020 66 L CA -1.307 53.490 54.840 -0.072 0.000 0.812 66 L CB 1.652 43.633 42.059 -0.130 0.000 1.264 66 L HN 0.513 nan 8.230 nan 0.000 0.439 67 A N 4.024 126.826 122.820 -0.029 0.000 2.311 67 A HA 0.780 5.099 4.320 -0.001 0.000 0.306 67 A C -0.555 177.038 177.584 0.014 0.000 1.189 67 A CA -0.515 51.522 52.037 0.000 0.000 0.791 67 A CB 0.796 19.800 19.000 0.007 0.000 1.172 67 A HN 0.719 nan 8.150 nan 0.000 0.481 68 M N 2.791 122.420 119.600 0.047 0.000 2.243 68 M HA 0.476 4.956 4.480 -0.001 0.000 0.324 68 M C 0.424 176.795 176.300 0.118 0.000 1.031 68 M CA -0.387 54.939 55.300 0.043 0.000 0.949 68 M CB 2.123 34.714 32.600 -0.015 0.000 1.615 68 M HN 0.715 nan 8.290 nan 0.000 0.430 69 G N 2.121 110.971 108.800 0.083 0.000 2.356 69 G HA2 0.618 4.577 3.960 -0.001 0.000 0.298 69 G HA3 0.618 4.577 3.960 -0.001 0.000 0.298 69 G C -1.020 173.936 174.900 0.093 0.000 1.145 69 G CA -0.402 44.764 45.100 0.110 0.000 0.850 69 G HN 0.542 nan 8.290 nan 0.000 0.487 70 V N 3.006 123.005 119.914 0.142 0.000 2.711 70 V HA 0.256 4.375 4.120 -0.001 0.000 0.304 70 V C -0.656 175.512 176.094 0.124 0.000 1.097 70 V CA -1.333 61.025 62.300 0.098 0.000 0.906 70 V CB 2.011 33.863 31.823 0.048 0.000 1.015 70 V HN 0.786 nan 8.190 nan 0.000 0.427 71 N N 4.211 122.953 118.700 0.069 0.000 2.411 71 N HA 0.286 5.026 4.740 -0.001 0.000 0.259 71 N C 0.757 176.315 175.510 0.080 0.000 1.103 71 N CA -0.104 52.988 53.050 0.069 0.000 0.954 71 N CB 1.448 39.959 38.487 0.040 0.000 1.085 71 N HN 0.692 nan 8.380 nan 0.000 0.485 72 L N 2.287 123.578 121.223 0.114 0.000 2.313 72 L HA -0.041 4.298 4.340 -0.001 0.000 0.214 72 L C 1.865 178.784 176.870 0.082 0.000 1.119 72 L CA 0.702 55.625 54.840 0.138 0.000 0.809 72 L CB -0.324 41.840 42.059 0.174 0.000 0.933 72 L HN 0.475 nan 8.230 nan 0.000 0.449 73 T N -0.724 113.866 114.554 0.058 0.000 2.821 73 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 73 T C 2.164 176.880 174.700 0.026 0.000 1.046 73 T CA 1.565 63.688 62.100 0.039 0.000 1.139 73 T CB -0.004 68.884 68.868 0.032 0.000 0.871 73 T HN 0.283 nan 8.240 nan 0.000 0.454 74 S N 1.286 117.000 115.700 0.023 0.000 2.371 74 S HA 0.036 4.505 4.470 -0.001 0.000 0.224 74 S C 2.035 176.632 174.600 -0.006 0.000 1.029 74 S CA 0.873 59.077 58.200 0.006 0.000 0.978 74 S CB -0.375 62.828 63.200 0.006 0.000 0.833 74 S HN 0.400 nan 8.310 nan 0.000 0.466 75 M N 1.456 121.056 119.600 -0.000 0.000 2.108 75 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 75 M C 2.304 178.604 176.300 -0.000 0.000 1.066 75 M CA 1.438 56.728 55.300 -0.016 0.000 1.107 75 M CB -0.295 32.284 32.600 -0.034 0.000 1.356 75 M HN 0.309 nan 8.290 nan 0.000 0.406 76 S N -0.060 115.652 115.700 0.020 0.000 2.370 76 S HA -0.210 4.259 4.470 -0.001 0.000 0.226 76 S C 1.835 176.428 174.600 -0.011 0.000 1.033 76 S CA 1.854 60.063 58.200 0.015 0.000 1.011 76 S CB -0.158 63.060 63.200 0.031 0.000 0.852 76 S HN 0.451 nan 8.310 nan 0.000 0.457 77 K N 0.717 121.108 120.400 -0.016 0.000 2.002 77 K HA 0.093 4.412 4.320 -0.001 0.000 0.209 77 K C 1.918 178.476 176.600 -0.070 0.000 1.048 77 K CA 1.597 57.865 56.287 -0.031 0.000 0.930 77 K CB -0.348 32.137 32.500 -0.024 0.000 0.714 77 K HN 0.402 nan 8.250 nan 0.000 0.438 78 I N 0.532 121.044 120.570 -0.096 0.000 2.208 78 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 78 I C 1.946 178.014 176.117 -0.081 0.000 1.097 78 I CA 1.172 62.351 61.300 -0.202 0.000 1.363 78 I CB -0.196 37.690 38.000 -0.190 0.000 1.051 78 I HN 0.139 nan 8.210 nan 0.000 0.413 79 L N 0.294 121.507 121.223 -0.016 0.000 2.275 79 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 79 L C 2.313 179.086 176.870 -0.161 0.000 1.119 79 L CA 1.121 55.909 54.840 -0.086 0.000 0.790 79 L CB -0.383 41.639 42.059 -0.062 0.000 0.919 79 L HN 0.144 nan 8.230 nan 0.000 0.443 80 K N -0.914 119.430 120.400 -0.092 0.000 2.360 80 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 80 K C 1.868 178.429 176.600 -0.065 0.000 1.046 80 K CA 0.936 57.179 56.287 -0.074 0.000 0.945 80 K CB -0.154 32.320 32.500 -0.042 0.000 0.750 80 K HN 0.399 nan 8.250 nan 0.000 0.464 81 C N 0.523 119.789 119.300 -0.057 0.000 2.562 81 C HA 0.234 4.693 4.460 -0.001 0.000 0.266 81 C C 1.175 176.192 174.990 0.045 0.000 1.382 81 C CA -0.835 58.205 59.018 0.037 0.000 1.742 81 C CB -1.111 26.657 27.740 0.046 0.000 1.812 81 C HN 0.332 nan 8.230 nan 0.000 0.559 82 A N 0.904 123.554 122.820 -0.284 0.000 2.327 82 A HA 0.582 4.901 4.320 -0.001 0.000 0.283 82 A C 0.685 178.123 177.584 -0.244 0.000 1.127 82 A CA 0.240 51.949 52.037 -0.546 0.000 0.810 82 A CB 0.115 18.394 19.000 -1.201 0.000 1.066 82 A HN 0.465 nan 8.150 nan 0.000 0.492 83 G N 0.575 109.286 108.800 -0.149 0.000 2.527 83 G HA2 0.259 4.218 3.960 -0.001 0.000 0.248 83 G HA3 0.259 4.218 3.960 -0.001 0.000 0.248 83 G C 0.562 175.400 174.900 -0.104 0.000 1.231 83 G CA -0.461 44.587 45.100 -0.086 0.000 0.838 83 G HN 0.744 nan 8.290 nan 0.000 0.570 84 N N 0.287 118.945 118.700 -0.070 0.000 2.272 84 N HA -0.102 4.637 4.740 -0.001 0.000 0.185 84 N C 1.382 176.864 175.510 -0.047 0.000 1.014 84 N CA 1.122 54.136 53.050 -0.060 0.000 0.870 84 N CB 0.271 38.734 38.487 -0.040 0.000 0.975 84 N HN 0.613 nan 8.380 nan 0.000 0.433 85 E N 0.071 120.250 120.200 -0.035 0.000 2.538 85 E HA 0.113 4.462 4.350 -0.001 0.000 0.207 85 E C -0.850 175.744 176.600 -0.010 0.000 1.002 85 E CA -0.275 56.114 56.400 -0.018 0.000 0.952 85 E CB 0.329 30.024 29.700 -0.009 0.000 1.031 85 E HN 0.174 nan 8.360 nan 0.000 0.476 86 D N 0.196 120.582 120.400 -0.022 0.000 2.423 86 D HA 0.041 4.681 4.640 -0.001 0.000 0.238 86 D C -0.134 176.179 176.300 0.021 0.000 1.142 86 D CA 0.155 54.157 54.000 0.004 0.000 0.884 86 D CB 0.672 41.463 40.800 -0.015 0.000 1.199 86 D HN 0.005 nan 8.370 nan 0.000 0.438 87 I N 2.196 122.801 120.570 0.058 0.000 2.352 87 I HA 0.148 4.317 4.170 -0.001 0.000 0.290 87 I C 0.176 176.375 176.117 0.136 0.000 1.036 87 I CA -0.024 61.322 61.300 0.077 0.000 1.336 87 I CB 0.456 38.497 38.000 0.068 0.000 1.407 87 I HN 0.123 nan 8.210 nan 0.000 0.497 88 I N 6.164 126.823 120.570 0.148 0.000 2.312 88 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 88 I C -0.048 176.188 176.117 0.199 0.000 1.008 88 I CA -0.281 61.167 61.300 0.248 0.000 1.226 88 I CB 0.949 39.087 38.000 0.230 0.000 1.371 88 I HN 0.472 nan 8.210 nan 0.000 0.468 89 T N 7.630 122.281 114.554 0.161 0.000 2.733 89 T HA 0.476 4.826 4.350 -0.001 0.000 0.294 89 T C 0.021 174.738 174.700 0.028 0.000 0.956 89 T CA -0.424 61.716 62.100 0.067 0.000 0.987 89 T CB 0.449 69.324 68.868 0.011 0.000 0.920 89 T HN 0.277 nan 8.240 nan 0.000 0.470 90 L N 4.043 125.257 121.223 -0.015 0.000 2.312 90 L HA 0.665 5.004 4.340 -0.001 0.000 0.281 90 L C 0.458 177.200 176.870 -0.213 0.000 1.070 90 L CA -0.692 54.126 54.840 -0.037 0.000 0.805 90 L CB 1.006 43.121 42.059 0.093 0.000 1.174 90 L HN 0.457 nan 8.230 nan 0.000 0.434 91 R N 2.697 123.138 120.500 -0.098 0.000 2.548 91 R HA 0.777 5.116 4.340 -0.001 0.000 0.280 91 R C -1.831 174.487 176.300 0.030 0.000 1.061 91 R CA -0.371 55.656 56.100 -0.122 0.000 0.915 91 R CB 2.008 32.230 30.300 -0.130 0.000 1.210 91 R HN 0.747 nan 8.270 nan 0.000 0.442 92 A N 3.491 126.378 122.820 0.112 0.000 2.398 92 A HA 0.458 4.778 4.320 -0.001 0.000 0.301 92 A C -0.927 176.696 177.584 0.065 0.000 1.041 92 A CA -0.823 51.271 52.037 0.096 0.000 0.711 92 A CB 1.585 20.662 19.000 0.130 0.000 1.240 92 A HN 0.677 nan 8.150 nan 0.000 0.420 93 E N 0.937 121.151 120.200 0.023 0.000 2.422 93 E HA 0.001 4.350 4.350 -0.001 0.000 0.260 93 E C 0.235 176.848 176.600 0.022 0.000 1.108 93 E CA -0.065 56.344 56.400 0.014 0.000 0.943 93 E CB 0.632 30.331 29.700 -0.001 0.000 0.961 93 E HN 0.653 nan 8.360 nan 0.000 0.443 94 D N 1.152 121.561 120.400 0.016 0.000 2.088 94 D HA -0.181 4.459 4.640 -0.001 0.000 0.191 94 D C 0.524 176.828 176.300 0.006 0.000 0.992 94 D CA 1.510 55.519 54.000 0.015 0.000 0.831 94 D CB -0.185 40.622 40.800 0.010 0.000 0.973 94 D HN 0.440 nan 8.370 nan 0.000 0.447 95 N N 0.253 118.955 118.700 0.003 0.000 3.228 95 N HA 0.452 5.191 4.740 -0.001 0.000 0.289 95 N C -0.900 174.610 175.510 0.000 0.000 1.419 95 N CA -0.428 52.622 53.050 0.001 0.000 1.088 95 N CB 1.208 39.695 38.487 0.000 0.000 1.357 95 N HN 0.035 nan 8.380 nan 0.000 0.504 96 A N -0.202 122.618 122.820 0.001 0.000 2.311 96 A HA 0.431 4.751 4.320 -0.001 0.000 0.334 96 A C -0.098 177.485 177.584 -0.003 0.000 1.139 96 A CA -0.770 51.267 52.037 -0.001 0.000 0.830 96 A CB 0.935 19.934 19.000 -0.001 0.000 1.234 96 A HN 0.471 nan 8.150 nan 0.000 0.483 97 D N 0.866 121.264 120.400 -0.004 0.000 2.615 97 D HA 0.192 4.832 4.640 -0.001 0.000 0.236 97 D C -0.449 175.847 176.300 -0.007 0.000 1.233 97 D CA 0.520 54.518 54.000 -0.004 0.000 0.829 97 D CB 0.160 40.959 40.800 -0.002 0.000 1.024 97 D HN 0.674 nan 8.370 nan 0.000 0.490 98 T N -1.819 112.729 114.554 -0.009 0.000 2.894 98 T HA 0.486 4.835 4.350 -0.001 0.000 0.309 98 T C -0.879 173.811 174.700 -0.015 0.000 1.208 98 T CA -0.909 61.182 62.100 -0.014 0.000 1.016 98 T CB 2.378 71.238 68.868 -0.013 0.000 1.192 98 T HN -0.034 nan 8.240 nan 0.000 0.491 99 L N 2.247 123.455 121.223 -0.026 0.000 2.319 99 L HA 0.828 5.168 4.340 -0.001 0.000 0.281 99 L C 0.005 176.858 176.870 -0.027 0.000 1.005 99 L CA -0.533 54.292 54.840 -0.025 0.000 0.828 99 L CB 0.867 42.888 42.059 -0.063 0.000 1.227 99 L HN 1.097 nan 8.230 nan 0.000 0.415 100 A N 5.408 128.213 122.820 -0.025 0.000 2.354 100 A HA 0.722 5.041 4.320 -0.001 0.000 0.269 100 A C -1.064 176.490 177.584 -0.051 0.000 1.109 100 A CA -0.275 51.735 52.037 -0.045 0.000 0.800 100 A CB 0.282 19.248 19.000 -0.058 0.000 1.045 100 A HN 0.649 nan 8.150 nan 0.000 0.489 101 L N 2.675 123.844 121.223 -0.090 0.000 2.406 101 L HA 0.438 4.777 4.340 -0.001 0.000 0.270 101 L C -0.693 175.970 176.870 -0.345 0.000 0.982 101 L CA -0.177 54.589 54.840 -0.123 0.000 0.843 101 L CB 1.848 43.848 42.059 -0.098 0.000 1.225 101 L HN 0.388 nan 8.230 nan 0.000 0.412 102 V N 3.095 122.899 119.914 -0.184 0.000 2.398 102 V HA 0.506 4.626 4.120 -0.001 0.000 0.286 102 V C -0.717 175.443 176.094 0.109 0.000 1.026 102 V CA -0.411 61.794 62.300 -0.158 0.000 0.868 102 V CB 1.383 33.170 31.823 -0.060 0.000 0.982 102 V HN 0.349 nan 8.190 nan 0.000 0.443 103 F N 2.456 122.457 119.950 0.084 0.000 2.382 103 F HA 0.507 5.036 4.527 0.002 0.000 0.361 103 F C 0.566 176.396 175.800 0.050 0.000 1.109 103 F CA -1.629 56.419 58.000 0.080 0.000 1.031 103 F CB 0.984 40.059 39.000 0.125 0.000 1.234 103 F HN 0.507 nan 8.300 nan 0.000 0.445 104 E N 2.085 122.410 120.200 0.208 0.000 2.146 104 E HA 0.589 4.938 4.350 -0.001 0.000 0.282 104 E C 0.006 176.664 176.600 0.096 0.000 0.989 104 E CA -0.712 55.757 56.400 0.116 0.000 0.799 104 E CB 1.607 31.352 29.700 0.075 0.000 1.088 104 E HN 0.664 nan 8.360 nan 0.000 0.397 105 A N 4.862 127.730 122.820 0.079 0.000 2.521 105 A HA 0.042 4.361 4.320 -0.001 0.000 0.237 105 A C -1.434 176.173 177.584 0.039 0.000 1.087 105 A CA -0.754 51.315 52.037 0.052 0.000 0.777 105 A CB -0.187 18.839 19.000 0.043 0.000 1.035 105 A HN 0.469 nan 8.150 nan 0.000 0.510 106 P HA -0.062 nan 4.420 nan 0.000 0.225 106 P C 0.633 177.945 177.300 0.019 0.000 1.156 106 P CA 1.428 64.542 63.100 0.023 0.000 0.787 106 P CB -0.148 31.562 31.700 0.017 0.000 0.802 107 N N 0.143 118.854 118.700 0.019 0.000 2.270 107 N HA -0.015 4.724 4.740 -0.001 0.000 0.198 107 N C 0.556 176.075 175.510 0.015 0.000 1.117 107 N CA -0.005 53.054 53.050 0.015 0.000 0.845 107 N CB -0.318 38.177 38.487 0.013 0.000 0.980 107 N HN 0.083 nan 8.380 nan 0.000 0.486 108 Q N -0.253 119.558 119.800 0.019 0.000 2.393 108 Q HA -0.289 4.051 4.340 -0.001 0.000 0.235 108 Q C -0.289 175.719 176.000 0.014 0.000 0.823 108 Q CA 1.802 57.615 55.803 0.018 0.000 1.284 108 Q CB -2.155 26.590 28.738 0.013 0.000 1.669 108 Q HN 0.630 nan 8.270 nan 0.000 0.597 109 E N 0.957 121.166 120.200 0.015 0.000 2.285 109 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 109 E C 0.495 177.103 176.600 0.014 0.000 0.997 109 E CA 0.776 57.183 56.400 0.012 0.000 0.845 109 E CB 0.242 29.949 29.700 0.011 0.000 0.782 109 E HN 0.401 nan 8.360 nan 0.000 0.491 110 K N 1.056 121.469 120.400 0.022 0.000 2.463 110 K HA 0.356 4.675 4.320 -0.001 0.000 0.255 110 K C -1.635 174.987 176.600 0.037 0.000 0.942 110 K CA -0.391 55.913 56.287 0.028 0.000 0.814 110 K CB 1.731 34.254 32.500 0.039 0.000 1.122 110 K HN -0.199 nan 8.250 nan 0.000 0.425 111 V N 2.589 122.515 119.914 0.020 0.000 2.531 111 V HA 0.378 4.498 4.120 -0.001 0.000 0.301 111 V C -0.620 175.460 176.094 -0.023 0.000 1.034 111 V CA -0.814 61.495 62.300 0.015 0.000 0.865 111 V CB 1.818 33.636 31.823 -0.008 0.000 0.995 111 V HN 0.800 nan 8.190 nan 0.000 0.424 112 S N 2.941 118.633 115.700 -0.013 0.000 2.578 112 S HA 0.628 5.098 4.470 -0.001 0.000 0.301 112 S C -0.936 173.482 174.600 -0.302 0.000 1.091 112 S CA -0.611 57.499 58.200 -0.149 0.000 1.032 112 S CB 1.668 64.904 63.200 0.060 0.000 1.064 112 S HN 0.895 nan 8.310 nan 0.000 0.508 113 D N 1.293 121.368 120.400 -0.541 0.000 2.616 113 D HA 0.289 4.929 4.640 -0.001 0.000 0.238 113 D C -1.802 174.126 176.300 -0.620 0.000 1.354 113 D CA -0.172 53.568 54.000 -0.433 0.000 0.970 113 D CB 0.781 41.419 40.800 -0.271 0.000 1.369 113 D HN 0.416 nan 8.370 nan 0.000 0.585 114 Y N 1.127 121.247 120.300 -0.299 0.000 2.468 114 Y HA 0.393 4.943 4.550 -0.001 0.000 0.342 114 Y C 0.299 176.100 175.900 -0.166 0.000 1.021 114 Y CA -0.869 57.099 58.100 -0.220 0.000 1.079 114 Y CB 2.105 40.406 38.460 -0.265 0.000 1.226 114 Y HN 0.258 nan 8.280 nan 0.000 0.460 115 E N 3.569 123.803 120.200 0.056 0.000 2.325 115 E HA 0.311 4.660 4.350 -0.001 0.000 0.248 115 E C -1.397 175.216 176.600 0.021 0.000 0.912 115 E CA -0.560 55.844 56.400 0.008 0.000 0.782 115 E CB 0.961 30.650 29.700 -0.019 0.000 1.264 115 E HN 0.689 nan 8.360 nan 0.000 0.417 116 M N 3.633 123.236 119.600 0.004 0.000 2.211 116 M HA 0.269 4.748 4.480 -0.001 0.000 0.356 116 M C -0.542 175.752 176.300 -0.011 0.000 1.216 116 M CA -0.209 55.087 55.300 -0.006 0.000 1.134 116 M CB 0.562 33.144 32.600 -0.031 0.000 1.564 116 M HN 0.249 nan 8.290 nan 0.000 0.463 117 K N 5.012 125.409 120.400 -0.004 0.000 2.383 117 K HA 0.252 4.571 4.320 -0.001 0.000 0.286 117 K C -0.860 175.735 176.600 -0.007 0.000 1.051 117 K CA -0.055 56.230 56.287 -0.003 0.000 0.974 117 K CB 0.229 32.731 32.500 0.004 0.000 0.968 117 K HN 0.634 nan 8.250 nan 0.000 0.475 118 L N 4.336 125.554 121.223 -0.008 0.000 2.453 118 L HA 0.306 4.645 4.340 -0.001 0.000 0.261 118 L C 0.488 177.363 176.870 0.009 0.000 1.179 118 L CA -0.422 54.415 54.840 -0.004 0.000 0.813 118 L CB 0.404 42.459 42.059 -0.006 0.000 1.110 118 L HN 0.595 nan 8.230 nan 0.000 0.466 119 M N -0.432 119.180 119.600 0.020 0.000 2.508 119 M HA 0.509 4.989 4.480 -0.001 0.000 0.327 119 M C -1.314 175.003 176.300 0.030 0.000 1.160 119 M CA -0.757 54.558 55.300 0.025 0.000 0.980 119 M CB 1.972 34.590 32.600 0.030 0.000 1.693 119 M HN 0.252 nan 8.290 nan 0.000 0.452 120 D N 4.187 124.603 120.400 0.025 0.000 2.313 120 D HA 0.653 5.292 4.640 -0.001 0.000 0.239 120 D C -0.959 175.358 176.300 0.028 0.000 1.142 120 D CA 0.079 54.093 54.000 0.024 0.000 0.847 120 D CB 1.252 42.063 40.800 0.018 0.000 1.082 120 D HN 0.575 nan 8.370 nan 0.000 0.480 121 L N 1.208 122.450 121.223 0.031 0.000 2.393 121 L HA 0.398 4.737 4.340 -0.001 0.000 0.260 121 L C -0.211 176.675 176.870 0.027 0.000 1.002 121 L CA -1.116 53.743 54.840 0.033 0.000 0.818 121 L CB 2.313 44.397 42.059 0.041 0.000 1.369 121 L HN -0.011 nan 8.230 nan 0.000 0.412 122 D N 1.885 122.300 120.400 0.025 0.000 2.325 122 D HA 0.256 4.895 4.640 -0.001 0.000 0.251 122 D C -0.024 176.288 176.300 0.018 0.000 1.196 122 D CA -0.137 53.875 54.000 0.020 0.000 0.866 122 D CB 1.977 42.789 40.800 0.020 0.000 1.101 122 D HN 0.127 nan 8.370 nan 0.000 0.476 123 V N 2.800 122.721 119.914 0.013 0.000 2.901 123 V HA -0.065 4.054 4.120 -0.001 0.000 0.307 123 V C 1.030 177.125 176.094 0.001 0.000 1.084 123 V CA 0.154 62.457 62.300 0.005 0.000 1.184 123 V CB 0.376 32.199 31.823 -0.001 0.000 0.941 123 V HN 0.404 nan 8.190 nan 0.000 0.493 124 E N 2.483 122.678 120.200 -0.008 0.000 2.227 124 E HA 0.541 4.890 4.350 -0.001 0.000 0.268 124 E C -0.641 175.945 176.600 -0.023 0.000 0.990 124 E CA -0.759 55.635 56.400 -0.010 0.000 0.856 124 E CB 1.595 31.288 29.700 -0.011 0.000 1.159 124 E HN 0.544 nan 8.360 nan 0.000 0.401 125 Q N 2.014 121.800 119.800 -0.024 0.000 2.268 125 Q HA 0.273 4.613 4.340 -0.001 0.000 0.266 125 Q C -1.273 174.703 176.000 -0.041 0.000 1.006 125 Q CA -0.140 55.643 55.803 -0.033 0.000 0.824 125 Q CB 1.923 30.646 28.738 -0.024 0.000 1.306 125 Q HN 0.574 nan 8.270 nan 0.000 0.424 126 L N 2.731 123.919 121.223 -0.059 0.000 2.455 126 L HA 0.520 4.859 4.340 -0.001 0.000 0.138 126 L C 0.862 177.677 176.870 -0.091 0.000 1.398 126 L CA 1.870 56.666 54.840 -0.073 0.000 0.998 126 L CB -0.115 41.893 42.059 -0.085 0.000 1.985 126 L HN 0.774 nan 8.230 nan 0.000 0.493 127 G N 0.666 109.385 108.800 -0.136 0.000 2.258 127 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.233 127 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.233 127 G C 0.498 175.268 174.900 -0.218 0.000 1.006 127 G CA -0.017 44.993 45.100 -0.149 0.000 0.620 127 G HN 0.828 nan 8.290 nan 0.000 0.511 128 I N 0.530 120.977 120.570 -0.204 0.000 9.119 128 I HA -0.136 4.033 4.170 -0.001 0.000 0.126 128 I C -1.766 174.286 176.117 -0.108 0.000 1.866 128 I CA 0.767 61.945 61.300 -0.203 0.000 2.042 128 I CB -0.216 37.538 38.000 -0.410 0.000 3.955 128 I HN 0.307 nan 8.210 nan 0.000 0.171 129 P HA 0.139 nan 4.420 nan 0.000 0.275 129 P C -0.418 176.870 177.300 -0.019 0.000 1.276 129 P CA 0.206 63.283 63.100 -0.039 0.000 0.782 129 P CB 0.548 32.226 31.700 -0.037 0.000 0.851 130 E N 3.124 123.317 120.200 -0.012 0.000 2.415 130 E HA 0.015 4.365 4.350 -0.001 0.000 0.263 130 E C -0.453 176.105 176.600 -0.070 0.000 0.995 130 E CA 0.287 56.690 56.400 0.005 0.000 0.915 130 E CB 0.503 30.211 29.700 0.012 0.000 0.951 130 E HN 0.439 nan 8.360 nan 0.000 0.449 131 Q N 2.412 122.122 119.800 -0.150 0.000 2.456 131 Q HA 0.193 4.532 4.340 -0.001 0.000 0.284 131 Q C -1.478 174.259 176.000 -0.438 0.000 1.061 131 Q CA -0.707 54.864 55.803 -0.387 0.000 0.799 131 Q CB 2.160 30.464 28.738 -0.723 0.000 1.445 131 Q HN 0.583 nan 8.270 nan 0.000 0.411 132 E N 1.486 121.472 120.200 -0.357 0.000 2.134 132 E HA 0.301 4.651 4.350 -0.001 0.000 0.278 132 E C -1.487 174.953 176.600 -0.266 0.000 0.959 132 E CA -0.205 56.071 56.400 -0.207 0.000 0.783 132 E CB 0.697 30.341 29.700 -0.093 0.000 1.095 132 E HN 0.376 nan 8.360 nan 0.000 0.399 133 Y N 2.031 122.328 120.300 -0.004 0.000 2.419 133 Y HA 0.155 4.705 4.550 0.001 0.000 0.328 133 Y C 1.531 177.429 175.900 -0.004 0.000 1.162 133 Y CA -0.470 57.630 58.100 -0.001 0.000 1.174 133 Y CB 1.897 40.353 38.460 -0.008 0.000 1.228 133 Y HN 0.545 nan 8.280 nan 0.000 0.473 134 S N -0.285 115.511 115.700 0.159 0.000 2.355 134 S HA -0.094 4.375 4.470 -0.001 0.000 0.222 134 S C 0.201 174.843 174.600 0.069 0.000 1.031 134 S CA 0.787 59.039 58.200 0.086 0.000 0.993 134 S CB -0.113 63.129 63.200 0.070 0.000 0.859 134 S HN 0.581 nan 8.310 nan 0.000 0.453 135 C N 1.571 120.915 119.300 0.074 0.000 2.507 135 C HA 0.775 5.234 4.460 -0.001 0.000 0.319 135 C C -0.265 174.722 174.990 -0.005 0.000 1.208 135 C CA -0.830 58.202 59.018 0.023 0.000 1.619 135 C CB 1.340 29.081 27.740 0.001 0.000 2.230 135 C HN 0.209 nan 8.230 nan 0.000 0.492 136 V N 3.662 123.557 119.914 -0.031 0.000 2.447 136 V HA 0.384 4.503 4.120 -0.001 0.000 0.292 136 V C -0.438 175.608 176.094 -0.079 0.000 1.021 136 V CA -0.384 61.869 62.300 -0.079 0.000 0.850 136 V CB 1.452 33.238 31.823 -0.062 0.000 1.005 136 V HN 0.685 nan 8.190 nan 0.000 0.426 137 V N 4.799 124.648 119.914 -0.108 0.000 2.370 137 V HA 0.436 4.555 4.120 -0.001 0.000 0.279 137 V C 0.119 176.140 176.094 -0.121 0.000 1.029 137 V CA -0.660 61.585 62.300 -0.091 0.000 0.870 137 V CB 1.539 33.314 31.823 -0.081 0.000 0.984 137 V HN 0.851 nan 8.190 nan 0.000 0.451 138 K N 6.741 127.089 120.400 -0.087 0.000 2.185 138 K HA 0.846 5.165 4.320 -0.001 0.000 0.269 138 K C -0.585 175.980 176.600 -0.058 0.000 0.987 138 K CA -0.571 55.661 56.287 -0.092 0.000 0.865 138 K CB 1.177 33.634 32.500 -0.072 0.000 1.090 138 K HN 0.856 nan 8.250 nan 0.000 0.450 139 M N 1.986 121.547 119.600 -0.065 0.000 2.682 139 M HA 0.506 4.985 4.480 -0.001 0.000 0.272 139 M C -2.883 173.414 176.300 -0.004 0.000 1.232 139 M CA -2.127 53.163 55.300 -0.017 0.000 0.849 139 M CB 2.192 34.800 32.600 0.013 0.000 1.695 139 M HN 0.220 nan 8.290 nan 0.000 0.481 140 P HA 0.107 nan 4.420 nan 0.000 0.266 140 P C 0.309 177.660 177.300 0.086 0.000 1.195 140 P CA 0.097 63.224 63.100 0.046 0.000 0.768 140 P CB 0.873 32.599 31.700 0.043 0.000 0.838 141 S N 1.972 117.739 115.700 0.111 0.000 2.383 141 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 141 S C 2.154 176.860 174.600 0.177 0.000 1.026 141 S CA 1.301 59.623 58.200 0.202 0.000 0.981 141 S CB -1.596 61.762 63.200 0.263 0.000 0.818 141 S HN 0.508 nan 8.310 nan 0.000 0.472 142 G N 1.159 110.019 108.800 0.101 0.000 2.432 142 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.219 142 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.219 142 G C 1.441 176.361 174.900 0.033 0.000 1.135 142 G CA 0.932 46.064 45.100 0.055 0.000 0.767 142 G HN 0.559 nan 8.290 nan 0.000 0.550 143 E N -0.162 120.069 120.200 0.050 0.000 2.150 143 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 143 E C 1.897 178.507 176.600 0.017 0.000 0.985 143 E CA 0.347 56.761 56.400 0.025 0.000 0.814 143 E CB -0.395 29.327 29.700 0.037 0.000 0.752 143 E HN 0.335 nan 8.360 nan 0.000 0.466 144 F N 0.525 120.422 119.950 -0.089 0.000 2.163 144 F HA 0.040 4.564 4.527 -0.004 0.000 0.297 144 F C 1.993 177.715 175.800 -0.129 0.000 1.094 144 F CA 1.383 59.298 58.000 -0.141 0.000 1.290 144 F CB -0.824 38.138 39.000 -0.063 0.000 1.017 144 F HN 0.070 nan 8.300 nan 0.000 0.483 145 A N 0.775 123.498 122.820 -0.163 0.000 1.908 145 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 145 A C 2.364 179.786 177.584 -0.271 0.000 1.181 145 A CA 2.069 53.953 52.037 -0.254 0.000 0.627 145 A CB -0.916 18.026 19.000 -0.097 0.000 0.818 145 A HN 0.498 nan 8.150 nan 0.000 0.445 146 R N -0.216 120.173 120.500 -0.185 0.000 2.075 146 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 146 R C 1.886 178.062 176.300 -0.207 0.000 1.126 146 R CA 1.645 57.651 56.100 -0.158 0.000 0.963 146 R CB -0.515 29.728 30.300 -0.095 0.000 0.858 146 R HN 0.495 nan 8.270 nan 0.000 0.435 147 I N 0.347 120.753 120.570 -0.274 0.000 2.127 147 I HA -0.401 3.768 4.170 -0.001 0.000 0.241 147 I C 2.308 178.216 176.117 -0.348 0.000 1.075 147 I CA 1.426 62.526 61.300 -0.333 0.000 1.334 147 I CB -0.315 37.364 38.000 -0.534 0.000 1.040 147 I HN 0.360 nan 8.210 nan 0.000 0.405 148 C N 0.274 119.290 119.300 -0.474 0.000 2.422 148 C HA -0.136 4.324 4.460 -0.001 0.000 0.279 148 C C 2.944 177.733 174.990 -0.334 0.000 1.305 148 C CA 0.915 59.679 59.018 -0.422 0.000 1.757 148 C CB -1.289 26.110 27.740 -0.569 0.000 1.962 148 C HN 0.494 nan 8.230 nan 0.000 0.499 149 R N 1.204 121.512 120.500 -0.319 0.000 2.073 149 R HA -0.104 4.235 4.340 -0.001 0.000 0.229 149 R C 1.521 177.630 176.300 -0.320 0.000 1.120 149 R CA 1.986 57.902 56.100 -0.306 0.000 0.967 149 R CB -0.486 29.674 30.300 -0.233 0.000 0.862 149 R HN 0.361 nan 8.270 nan 0.000 0.436 150 D N 1.124 121.408 120.400 -0.193 0.000 2.097 150 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 150 D C 1.909 178.158 176.300 -0.085 0.000 0.989 150 D CA 1.204 55.159 54.000 -0.075 0.000 0.827 150 D CB -0.151 40.626 40.800 -0.039 0.000 0.966 150 D HN 0.276 nan 8.370 nan 0.000 0.456 151 L N 0.757 121.907 121.223 -0.121 0.000 2.552 151 L HA -0.020 4.320 4.340 -0.001 0.000 0.227 151 L C 2.049 178.858 176.870 -0.103 0.000 1.146 151 L CA 0.447 55.246 54.840 -0.069 0.000 0.858 151 L CB -0.187 41.847 42.059 -0.041 0.000 0.969 151 L HN 0.046 nan 8.230 nan 0.000 0.451 152 S N -2.477 113.088 115.700 -0.226 0.000 2.501 152 S HA -0.078 4.391 4.470 -0.001 0.000 0.220 152 S C 1.777 176.241 174.600 -0.227 0.000 0.997 152 S CA 0.033 58.084 58.200 -0.249 0.000 0.919 152 S CB -0.286 62.716 63.200 -0.330 0.000 0.778 152 S HN 0.424 nan 8.310 nan 0.000 0.523 153 H N 1.719 120.748 119.070 -0.068 0.000 2.423 153 H HA 0.160 4.713 4.556 -0.004 0.000 0.297 153 H C 1.926 177.231 175.328 -0.038 0.000 1.075 153 H CA 1.319 57.335 56.048 -0.053 0.000 1.342 153 H CB -0.100 29.633 29.762 -0.049 0.000 1.395 153 H HN 0.410 nan 8.280 nan 0.000 0.530 154 I N -0.504 120.114 120.570 0.079 0.000 2.494 154 I HA 0.100 4.269 4.170 -0.001 0.000 0.250 154 I C 1.349 177.478 176.117 0.019 0.000 1.112 154 I CA 0.720 62.046 61.300 0.043 0.000 1.438 154 I CB -0.464 37.557 38.000 0.036 0.000 1.111 154 I HN 0.082 nan 8.210 nan 0.000 0.431 155 G N 0.842 109.642 108.800 0.001 0.000 2.690 155 G HA2 0.363 4.322 3.960 -0.001 0.000 0.291 155 G HA3 0.363 4.322 3.960 -0.001 0.000 0.291 155 G C -0.579 174.311 174.900 -0.017 0.000 1.403 155 G CA -0.109 44.991 45.100 -0.001 0.000 0.864 155 G HN 0.188 nan 8.290 nan 0.000 0.480 156 D N -1.164 119.231 120.400 -0.007 0.000 2.350 156 D HA 0.446 5.085 4.640 -0.001 0.000 0.213 156 D C 0.916 177.224 176.300 0.013 0.000 1.031 156 D CA 0.651 54.645 54.000 -0.010 0.000 0.861 156 D CB 0.722 41.523 40.800 0.000 0.000 0.926 156 D HN 0.585 nan 8.370 nan 0.000 0.520 157 A N -0.048 122.787 122.820 0.025 0.000 2.435 157 A HA 0.663 4.982 4.320 -0.001 0.000 0.304 157 A C -1.384 176.237 177.584 0.062 0.000 1.064 157 A CA -0.889 51.178 52.037 0.050 0.000 0.727 157 A CB 2.307 21.330 19.000 0.037 0.000 1.284 157 A HN 0.156 nan 8.150 nan 0.000 0.415 158 V N 2.916 122.896 119.914 0.110 0.000 2.444 158 V HA 0.527 4.646 4.120 -0.001 0.000 0.294 158 V C -0.793 175.391 176.094 0.151 0.000 1.022 158 V CA -0.450 61.941 62.300 0.152 0.000 0.850 158 V CB 1.629 33.585 31.823 0.221 0.000 0.992 158 V HN 0.754 nan 8.190 nan 0.000 0.426 159 V N 8.415 128.384 119.914 0.092 0.000 2.432 159 V HA 0.398 4.518 4.120 -0.001 0.000 0.271 159 V C 0.285 176.407 176.094 0.047 0.000 1.046 159 V CA -0.190 62.131 62.300 0.036 0.000 0.945 159 V CB 1.097 32.919 31.823 -0.002 0.000 0.992 159 V HN 0.673 nan 8.190 nan 0.000 0.471 160 I N 4.234 124.832 120.570 0.047 0.000 2.297 160 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 160 I C 0.266 176.318 176.117 -0.108 0.000 1.033 160 I CA 0.211 61.457 61.300 -0.090 0.000 1.253 160 I CB 1.056 39.091 38.000 0.059 0.000 1.396 160 I HN 0.509 nan 8.210 nan 0.000 0.476 161 S N 5.397 120.993 115.700 -0.173 0.000 2.433 161 S HA 0.423 4.892 4.470 -0.001 0.000 0.310 161 S C -0.371 174.150 174.600 -0.133 0.000 1.097 161 S CA -0.565 57.568 58.200 -0.111 0.000 1.103 161 S CB 0.921 64.073 63.200 -0.081 0.000 0.992 161 S HN 0.598 nan 8.310 nan 0.000 0.469 162 C N 3.098 122.346 119.300 -0.087 0.000 2.376 162 C HA 0.981 5.440 4.460 -0.001 0.000 0.335 162 C C 0.814 175.778 174.990 -0.044 0.000 1.229 162 C CA -0.486 58.488 59.018 -0.074 0.000 1.867 162 C CB 0.159 27.864 27.740 -0.058 0.000 2.319 162 C HN 0.998 nan 8.230 nan 0.000 0.515 163 A N 2.205 125.003 122.820 -0.036 0.000 2.525 163 A HA 0.627 4.946 4.320 -0.001 0.000 0.291 163 A C 0.871 178.445 177.584 -0.016 0.000 1.268 163 A CA -0.357 51.667 52.037 -0.022 0.000 0.712 163 A CB 0.606 19.595 19.000 -0.019 0.000 1.320 163 A HN 0.701 nan 8.150 nan 0.000 0.456 164 K N -0.249 120.144 120.400 -0.011 0.000 2.063 164 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 164 K C -0.061 176.535 176.600 -0.006 0.000 1.048 164 K CA 1.895 58.178 56.287 -0.007 0.000 0.928 164 K CB -0.171 32.326 32.500 -0.005 0.000 0.713 164 K HN 0.621 nan 8.250 nan 0.000 0.442 165 D N -0.008 120.388 120.400 -0.006 0.000 2.538 165 D HA 0.186 4.825 4.640 -0.001 0.000 0.234 165 D C 0.060 176.358 176.300 -0.004 0.000 1.191 165 D CA 0.226 54.224 54.000 -0.003 0.000 0.828 165 D CB 0.203 41.002 40.800 -0.002 0.000 0.981 165 D HN 0.380 nan 8.370 nan 0.000 0.490 166 G N -1.419 107.375 108.800 -0.009 0.000 2.347 166 G HA2 0.085 4.045 3.960 -0.001 0.000 0.341 166 G HA3 0.085 4.045 3.960 -0.001 0.000 0.341 166 G C -1.718 173.163 174.900 -0.031 0.000 1.287 166 G CA -0.429 44.666 45.100 -0.008 0.000 0.984 166 G HN 0.188 nan 8.290 nan 0.000 0.526 167 V N 0.152 120.045 119.914 -0.035 0.000 2.715 167 V HA 0.926 5.046 4.120 -0.001 0.000 0.310 167 V C -0.362 175.658 176.094 -0.125 0.000 1.054 167 V CA -0.581 61.647 62.300 -0.119 0.000 0.928 167 V CB 1.718 33.458 31.823 -0.138 0.000 1.007 167 V HN 1.009 nan 8.190 nan 0.000 0.437 168 K N 4.873 125.111 120.400 -0.271 0.000 2.513 168 K HA 0.489 4.808 4.320 -0.001 0.000 0.251 168 K C -2.191 174.202 176.600 -0.346 0.000 0.939 168 K CA -0.457 55.732 56.287 -0.164 0.000 0.793 168 K CB 1.756 34.221 32.500 -0.060 0.000 1.241 168 K HN 0.588 nan 8.250 nan 0.000 0.431 169 F N 1.235 121.220 119.950 0.059 0.000 2.426 169 F HA 0.387 4.916 4.527 0.003 0.000 0.348 169 F C 0.330 176.157 175.800 0.045 0.000 1.124 169 F CA -0.600 57.441 58.000 0.068 0.000 1.008 169 F CB 2.230 41.278 39.000 0.079 0.000 1.139 169 F HN 0.204 nan 8.300 nan 0.000 0.452 170 S N 1.895 117.702 115.700 0.177 0.000 2.521 170 S HA 0.911 5.380 4.470 -0.001 0.000 0.295 170 S C -0.782 173.872 174.600 0.090 0.000 1.098 170 S CA -0.538 57.725 58.200 0.105 0.000 0.999 170 S CB 1.582 64.816 63.200 0.056 0.000 1.034 170 S HN 0.782 nan 8.310 nan 0.000 0.483 171 A N 2.095 124.955 122.820 0.066 0.000 2.479 171 A HA 0.940 5.259 4.320 -0.001 0.000 0.296 171 A C -0.740 176.863 177.584 0.031 0.000 1.121 171 A CA -0.709 51.356 52.037 0.046 0.000 0.743 171 A CB 1.976 20.998 19.000 0.037 0.000 1.323 171 A HN 0.630 nan 8.150 nan 0.000 0.415 172 S N -1.313 114.401 115.700 0.023 0.000 2.566 172 S HA 0.760 5.229 4.470 -0.001 0.000 0.273 172 S C -0.225 174.383 174.600 0.013 0.000 1.157 172 S CA 0.253 58.464 58.200 0.017 0.000 0.938 172 S CB 1.461 64.670 63.200 0.014 0.000 1.087 172 S HN 2.087 nan 8.310 nan 0.000 0.474 173 G N 2.531 111.338 108.800 0.012 0.000 2.650 173 G HA2 0.456 4.415 3.960 -0.001 0.000 0.310 173 G HA3 0.456 4.415 3.960 -0.001 0.000 0.310 173 G C -0.447 174.458 174.900 0.008 0.000 1.270 173 G CA -0.509 44.597 45.100 0.010 0.000 0.810 173 G HN 0.513 nan 8.290 nan 0.000 0.493 174 E N -0.535 119.669 120.200 0.007 0.000 2.106 174 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 174 E C 2.417 179.019 176.600 0.005 0.000 0.984 174 E CA 1.662 58.065 56.400 0.005 0.000 0.806 174 E CB -0.169 29.534 29.700 0.004 0.000 0.750 174 E HN 0.428 nan 8.360 nan 0.000 0.458 175 L N -3.874 117.353 121.223 0.006 0.000 2.567 175 L HA 0.467 4.807 4.340 -0.001 0.000 0.225 175 L C 1.016 177.889 176.870 0.006 0.000 1.119 175 L CA 0.699 55.541 54.840 0.004 0.000 0.871 175 L CB 0.422 42.483 42.059 0.003 0.000 1.036 175 L HN 0.070 nan 8.230 nan 0.000 0.459 176 G N 0.420 109.225 108.800 0.009 0.000 2.384 176 G HA2 0.091 4.050 3.960 -0.001 0.000 0.150 176 G HA3 0.091 4.050 3.960 -0.001 0.000 0.150 176 G C -1.606 173.302 174.900 0.013 0.000 1.269 176 G CA -0.274 44.832 45.100 0.009 0.000 1.094 176 G HN 0.690 nan 8.290 nan 0.000 0.467 177 N N -1.170 117.539 118.700 0.015 0.000 2.732 177 N HA 0.727 5.467 4.740 -0.001 0.000 0.259 177 N C -0.372 175.153 175.510 0.024 0.000 1.402 177 N CA -0.098 52.964 53.050 0.020 0.000 0.829 177 N CB 1.792 40.290 38.487 0.018 0.000 1.495 177 N HN 1.460 nan 8.380 nan 0.000 0.511 178 G N -0.829 107.990 108.800 0.032 0.000 2.696 178 G HA2 0.609 4.568 3.960 -0.001 0.000 0.295 178 G HA3 0.609 4.568 3.960 -0.001 0.000 0.295 178 G C -1.921 173.009 174.900 0.051 0.000 1.398 178 G CA -0.969 44.153 45.100 0.037 0.000 0.920 178 G HN 0.780 nan 8.290 nan 0.000 0.492 179 N N -0.071 118.662 118.700 0.055 0.000 2.352 179 N HA 0.564 5.303 4.740 -0.001 0.000 0.291 179 N C -1.114 174.450 175.510 0.089 0.000 1.040 179 N CA -0.681 52.414 53.050 0.075 0.000 0.864 179 N CB 2.854 41.374 38.487 0.056 0.000 1.440 179 N HN 0.338 nan 8.380 nan 0.000 0.483 180 I N 1.428 122.083 120.570 0.143 0.000 2.382 180 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 180 I C -0.477 175.770 176.117 0.217 0.000 1.002 180 I CA -0.870 60.521 61.300 0.152 0.000 1.135 180 I CB 1.500 39.580 38.000 0.134 0.000 1.288 180 I HN 0.383 nan 8.210 nan 0.000 0.448 181 K N 7.921 128.406 120.400 0.141 0.000 2.265 181 K HA 0.490 4.810 4.320 -0.001 0.000 0.267 181 K C -1.613 175.061 176.600 0.123 0.000 0.994 181 K CA -0.279 56.083 56.287 0.124 0.000 0.860 181 K CB 1.009 33.551 32.500 0.069 0.000 1.099 181 K HN 0.582 nan 8.250 nan 0.000 0.448 182 L N 4.629 125.945 121.223 0.156 0.000 2.298 182 L HA 0.420 4.760 4.340 -0.001 0.000 0.284 182 L C -0.619 176.306 176.870 0.090 0.000 1.013 182 L CA -0.493 54.427 54.840 0.133 0.000 0.824 182 L CB 1.559 43.736 42.059 0.197 0.000 1.221 182 L HN 0.963 nan 8.230 nan 0.000 0.418 183 S N 3.393 119.130 115.700 0.061 0.000 2.565 183 S HA 0.340 4.809 4.470 -0.001 0.000 0.274 183 S C -0.161 174.461 174.600 0.037 0.000 1.309 183 S CA -0.819 57.406 58.200 0.041 0.000 1.043 183 S CB 1.240 64.458 63.200 0.031 0.000 0.939 183 S HN 0.660 nan 8.310 nan 0.000 0.504 184 Q N 1.707 121.523 119.800 0.027 0.000 2.354 184 Q HA 0.178 4.517 4.340 -0.001 0.000 0.310 184 Q C 0.788 176.798 176.000 0.017 0.000 1.104 184 Q CA 0.452 56.267 55.803 0.019 0.000 0.968 184 Q CB 0.038 28.783 28.738 0.011 0.000 1.251 184 Q HN 0.869 nan 8.270 nan 0.000 0.411 185 T N -2.159 112.403 114.554 0.014 0.000 2.897 185 T HA 0.432 4.782 4.350 -0.001 0.000 0.278 185 T C 0.532 175.237 174.700 0.008 0.000 0.981 185 T CA -0.487 61.620 62.100 0.012 0.000 0.973 185 T CB 1.847 70.722 68.868 0.012 0.000 1.092 185 T HN 0.464 nan 8.240 nan 0.000 0.543 186 S N -0.186 115.518 115.700 0.007 0.000 3.226 186 S HA 0.262 4.732 4.470 -0.001 0.000 0.195 186 S C 0.326 174.929 174.600 0.004 0.000 0.793 186 S CA -0.322 57.881 58.200 0.005 0.000 0.816 186 S CB -0.312 62.891 63.200 0.005 0.000 0.847 186 S HN 0.779 nan 8.310 nan 0.000 0.630 187 N N 1.145 119.848 118.700 0.004 0.000 2.609 187 N HA 0.356 5.095 4.740 -0.001 0.000 0.234 187 N C 0.180 175.693 175.510 0.005 0.000 1.001 187 N CA -0.074 52.978 53.050 0.004 0.000 0.926 187 N CB 1.385 39.874 38.487 0.004 0.000 1.130 187 N HN 0.137 nan 8.380 nan 0.000 0.510 188 V N 1.067 120.984 119.914 0.005 0.000 2.825 188 V HA 0.052 4.171 4.120 -0.001 0.000 0.246 188 V C 0.337 176.434 176.094 0.006 0.000 1.068 188 V CA 0.540 62.844 62.300 0.006 0.000 1.088 188 V CB -0.833 30.995 31.823 0.007 0.000 0.733 188 V HN 0.884 nan 8.190 nan 0.000 0.468 189 D N 0.696 121.099 120.400 0.005 0.000 3.830 189 D HA -0.230 4.409 4.640 -0.001 0.000 0.247 189 D C 0.194 176.496 176.300 0.005 0.000 1.073 189 D CA 1.263 55.265 54.000 0.004 0.000 1.116 189 D CB -1.052 39.750 40.800 0.004 0.000 0.909 189 D HN 0.581 nan 8.370 nan 0.000 0.418 190 K N 1.398 121.800 120.400 0.004 0.000 1.022 190 K HA -0.074 4.246 4.320 -0.001 0.000 0.063 190 K C 0.914 177.517 176.600 0.005 0.000 2.423 190 K CA 0.628 56.918 56.287 0.005 0.000 0.980 190 K CB -0.644 31.860 32.500 0.006 0.000 2.701 190 K HN 0.370 nan 8.250 nan 0.000 0.319 191 E N -0.302 119.901 120.200 0.004 0.000 4.317 191 E HA -0.271 4.078 4.350 -0.001 0.000 0.160 191 E C -0.115 176.486 176.600 0.003 0.000 0.854 191 E CA 1.801 58.202 56.400 0.002 0.000 2.669 191 E CB -1.153 28.548 29.700 0.002 0.000 1.533 191 E HN 0.276 nan 8.360 nan 0.000 0.635 192 E N 0.741 120.945 120.200 0.006 0.000 2.479 192 E HA 0.109 4.458 4.350 -0.001 0.000 0.193 192 E C 1.005 177.612 176.600 0.012 0.000 1.049 192 E CA 0.499 56.905 56.400 0.009 0.000 0.870 192 E CB 0.298 30.006 29.700 0.013 0.000 0.944 192 E HN 0.292 nan 8.360 nan 0.000 0.492 193 E N 0.174 120.380 120.200 0.011 0.000 2.474 193 E HA 0.198 4.547 4.350 -0.001 0.000 0.195 193 E C -0.005 176.602 176.600 0.012 0.000 1.039 193 E CA -0.257 56.151 56.400 0.013 0.000 0.881 193 E CB 0.631 30.338 29.700 0.012 0.000 0.970 193 E HN 0.114 nan 8.360 nan 0.000 0.486 194 A N 1.126 123.951 122.820 0.008 0.000 2.371 194 A HA 0.324 4.644 4.320 -0.001 0.000 0.257 194 A C 0.024 177.612 177.584 0.007 0.000 1.089 194 A CA -0.195 51.846 52.037 0.006 0.000 0.794 194 A CB 0.761 19.762 19.000 0.000 0.000 1.029 194 A HN 0.013 nan 8.150 nan 0.000 0.488 195 V N 2.928 122.848 119.914 0.011 0.000 2.376 195 V HA 0.468 4.588 4.120 -0.001 0.000 0.287 195 V C -0.199 175.899 176.094 0.006 0.000 1.015 195 V CA -0.246 62.063 62.300 0.014 0.000 0.834 195 V CB 1.272 33.114 31.823 0.033 0.000 1.001 195 V HN 0.964 nan 8.190 nan 0.000 0.428 196 T N 6.065 120.615 114.554 -0.005 0.000 2.861 196 T HA 0.689 5.038 4.350 -0.001 0.000 0.287 196 T C -0.418 174.272 174.700 -0.018 0.000 1.003 196 T CA -0.300 61.794 62.100 -0.010 0.000 0.977 196 T CB 1.775 70.635 68.868 -0.013 0.000 0.996 196 T HN 0.353 nan 8.240 nan 0.000 0.448 197 I N 2.304 122.866 120.570 -0.014 0.000 2.382 197 I HA 0.306 4.476 4.170 -0.001 0.000 0.285 197 I C 0.273 176.380 176.117 -0.016 0.000 1.007 197 I CA -0.610 60.678 61.300 -0.019 0.000 1.142 197 I CB 1.584 39.573 38.000 -0.017 0.000 1.289 197 I HN 0.590 nan 8.210 nan 0.000 0.453 198 E N 6.935 127.124 120.200 -0.018 0.000 1.996 198 E HA 0.288 4.638 4.350 -0.001 0.000 0.280 198 E C -0.764 175.834 176.600 -0.003 0.000 1.092 198 E CA -0.353 56.042 56.400 -0.010 0.000 0.862 198 E CB 0.652 30.347 29.700 -0.009 0.000 1.066 198 E HN 0.372 nan 8.360 nan 0.000 0.396 199 M N 3.996 123.595 119.600 -0.001 0.000 2.243 199 M HA 0.283 4.763 4.480 -0.001 0.000 0.324 199 M C -0.445 175.858 176.300 0.006 0.000 1.031 199 M CA -0.340 54.961 55.300 0.001 0.000 0.949 199 M CB 1.434 34.031 32.600 -0.004 0.000 1.615 199 M HN 0.444 nan 8.290 nan 0.000 0.430 200 N N 1.808 120.515 118.700 0.011 0.000 2.508 200 N HA 0.086 4.825 4.740 -0.001 0.000 0.186 200 N C -0.825 174.689 175.510 0.007 0.000 1.034 200 N CA 0.606 53.662 53.050 0.010 0.000 0.885 200 N CB 0.616 39.112 38.487 0.015 0.000 1.135 200 N HN 0.640 nan 8.380 nan 0.000 0.435 201 E N -0.385 119.820 120.200 0.009 0.000 2.383 201 E HA 0.469 4.818 4.350 -0.001 0.000 0.275 201 E C -2.931 173.672 176.600 0.005 0.000 0.918 201 E CA -2.233 54.170 56.400 0.005 0.000 0.764 201 E CB 1.775 31.478 29.700 0.006 0.000 1.252 201 E HN -0.153 nan 8.360 nan 0.000 0.449 202 P HA 0.034 nan 4.420 nan 0.000 0.267 202 P C -0.822 176.477 177.300 -0.001 0.000 1.201 202 P CA -0.144 62.953 63.100 -0.005 0.000 0.775 202 P CB 0.507 32.202 31.700 -0.009 0.000 0.854 203 V N 2.278 122.189 119.914 -0.004 0.000 2.971 203 V HA 0.476 4.596 4.120 -0.001 0.000 0.309 203 V C -0.571 175.515 176.094 -0.013 0.000 1.130 203 V CA -0.517 61.785 62.300 0.002 0.000 0.964 203 V CB 2.220 34.059 31.823 0.026 0.000 1.029 203 V HN 0.506 nan 8.190 nan 0.000 0.427 204 Q N 3.403 123.191 119.800 -0.020 0.000 2.295 204 Q HA 0.716 5.055 4.340 -0.001 0.000 0.259 204 Q C -2.328 173.629 176.000 -0.072 0.000 0.966 204 Q CA -0.412 55.366 55.803 -0.042 0.000 0.763 204 Q CB 1.967 30.680 28.738 -0.041 0.000 1.283 204 Q HN 0.750 nan 8.270 nan 0.000 0.445 205 L N 1.802 122.957 121.223 -0.113 0.000 2.409 205 L HA 0.623 4.962 4.340 -0.001 0.000 0.262 205 L C -0.556 176.018 176.870 -0.494 0.000 0.992 205 L CA -0.843 53.811 54.840 -0.311 0.000 0.817 205 L CB 2.701 44.567 42.059 -0.321 0.000 1.350 205 L HN 0.490 nan 8.230 nan 0.000 0.411 206 T N 1.598 115.781 114.554 -0.618 0.000 2.794 206 T HA 0.704 5.054 4.350 -0.001 0.000 0.280 206 T C -0.948 173.353 174.700 -0.666 0.000 0.987 206 T CA -0.206 61.623 62.100 -0.453 0.000 0.993 206 T CB 0.605 69.349 68.868 -0.205 0.000 0.939 206 T HN 0.117 nan 8.240 nan 0.000 0.449 207 F N 1.002 120.995 119.950 0.072 0.000 2.576 207 F HA 0.648 5.175 4.527 -0.001 0.000 0.313 207 F C 0.349 176.194 175.800 0.075 0.000 1.078 207 F CA -1.559 56.492 58.000 0.084 0.000 0.921 207 F CB 1.289 40.358 39.000 0.114 0.000 1.232 207 F HN 0.596 nan 8.300 nan 0.000 0.459 208 A N 2.998 125.988 122.820 0.284 0.000 2.451 208 A HA 0.335 4.654 4.320 -0.001 0.000 0.266 208 A C 0.978 178.646 177.584 0.140 0.000 1.119 208 A CA -0.164 51.999 52.037 0.210 0.000 0.786 208 A CB -0.078 19.099 19.000 0.295 0.000 1.061 208 A HN 0.996 nan 8.150 nan 0.000 0.503 209 L N 2.122 123.372 121.223 0.044 0.000 2.191 209 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 209 L C 2.738 179.495 176.870 -0.187 0.000 1.103 209 L CA 1.598 56.400 54.840 -0.064 0.000 0.769 209 L CB -0.277 41.728 42.059 -0.090 0.000 0.908 209 L HN 0.955 nan 8.230 nan 0.000 0.438 210 R N -0.658 119.731 120.500 -0.185 0.000 2.081 210 R HA -0.215 4.124 4.340 -0.001 0.000 0.235 210 R C 2.199 178.178 176.300 -0.534 0.000 1.131 210 R CA 1.796 57.653 56.100 -0.404 0.000 0.960 210 R CB -0.348 29.706 30.300 -0.409 0.000 0.856 210 R HN 0.269 nan 8.270 nan 0.000 0.436 211 Y N 0.587 120.754 120.300 -0.222 0.000 2.314 211 Y HA -0.047 4.502 4.550 -0.001 0.000 0.293 211 Y C 2.079 177.352 175.900 -1.045 0.000 1.129 211 Y CA 0.861 58.753 58.100 -0.347 0.000 1.201 211 Y CB -0.029 38.312 38.460 -0.198 0.000 0.999 211 Y HN 0.019 nan 8.280 nan 0.000 0.541 212 L N -0.240 120.589 121.223 -0.656 0.000 2.201 212 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 212 L C 1.793 178.386 176.870 -0.462 0.000 1.105 212 L CA 0.863 55.341 54.840 -0.603 0.000 0.775 212 L CB -0.380 41.540 42.059 -0.232 0.000 0.913 212 L HN 0.287 nan 8.230 nan 0.000 0.440 213 N N -0.369 118.052 118.700 -0.465 0.000 2.300 213 N HA -0.088 4.652 4.740 -0.001 0.000 0.179 213 N C 1.751 177.039 175.510 -0.371 0.000 1.016 213 N CA 1.008 53.801 53.050 -0.428 0.000 0.876 213 N CB -0.066 38.128 38.487 -0.488 0.000 0.979 213 N HN 0.165 nan 8.380 nan 0.000 0.432 214 F N 1.009 120.771 119.950 -0.313 0.000 2.102 214 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 214 F C 2.015 177.759 175.800 -0.094 0.000 1.105 214 F CA 0.804 58.701 58.000 -0.172 0.000 1.239 214 F CB -0.854 38.087 39.000 -0.099 0.000 0.991 214 F HN -0.056 nan 8.300 nan 0.000 0.474 215 F N 0.515 120.335 119.950 -0.216 0.000 2.154 215 F HA -0.207 4.318 4.527 -0.003 0.000 0.301 215 F C 2.754 178.372 175.800 -0.303 0.000 1.087 215 F CA 1.526 59.124 58.000 -0.671 0.000 1.274 215 F CB -2.406 36.305 39.000 -0.481 0.000 1.009 215 F HN 0.056 nan 8.300 nan 0.000 0.485 216 T N -2.272 112.313 114.554 0.051 0.000 3.155 216 T HA -0.083 4.266 4.350 -0.001 0.000 0.264 216 T C 1.547 176.209 174.700 -0.064 0.000 1.160 216 T CA 0.423 62.539 62.100 0.028 0.000 1.075 216 T CB -0.313 68.514 68.868 -0.068 0.000 0.921 216 T HN 0.127 nan 8.240 nan 0.000 0.533 217 K N 1.329 121.696 120.400 -0.055 0.000 2.442 217 K HA 0.195 4.514 4.320 -0.001 0.000 0.198 217 K C 2.131 178.678 176.600 -0.087 0.000 1.042 217 K CA 0.913 57.178 56.287 -0.036 0.000 0.958 217 K CB -0.369 32.156 32.500 0.041 0.000 0.766 217 K HN 0.565 nan 8.250 nan 0.000 0.474 218 A N 0.970 123.656 122.820 -0.223 0.000 2.238 218 A HA 0.008 4.327 4.320 -0.001 0.000 0.208 218 A C 1.889 179.190 177.584 -0.471 0.000 1.177 218 A CA 0.589 52.389 52.037 -0.396 0.000 0.804 218 A CB -0.435 18.173 19.000 -0.652 0.000 0.823 218 A HN 0.137 nan 8.150 nan 0.000 0.482 219 T N 1.560 115.953 114.554 -0.269 0.000 2.684 219 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 219 T C -0.273 174.417 174.700 -0.016 0.000 1.036 219 T CA 1.970 64.033 62.100 -0.062 0.000 1.148 219 T CB -1.060 67.820 68.868 0.019 0.000 0.863 219 T HN 0.401 nan 8.240 nan 0.000 0.436 220 P HA -0.017 nan 4.420 nan 0.000 0.220 220 P C 1.313 178.612 177.300 -0.001 0.000 1.144 220 P CA 0.850 63.943 63.100 -0.012 0.000 0.800 220 P CB -0.212 31.475 31.700 -0.021 0.000 0.772 221 L N -2.430 118.785 121.223 -0.013 0.000 2.217 221 L HA 0.010 4.350 4.340 -0.001 0.000 0.211 221 L C 1.105 178.012 176.870 0.062 0.000 1.107 221 L CA 0.725 55.573 54.840 0.014 0.000 0.783 221 L CB -0.079 41.980 42.059 -0.000 0.000 0.919 221 L HN -0.015 nan 8.230 nan 0.000 0.442 222 S N -2.693 113.070 115.700 0.104 0.000 2.537 222 S HA 0.255 4.724 4.470 -0.001 0.000 0.271 222 S C 0.442 175.120 174.600 0.129 0.000 1.148 222 S CA -0.604 57.674 58.200 0.130 0.000 0.868 222 S CB 1.895 65.215 63.200 0.200 0.000 1.115 222 S HN -0.078 nan 8.310 nan 0.000 0.461 223 S N 1.507 117.258 115.700 0.084 0.000 2.489 223 S HA 0.135 4.605 4.470 -0.001 0.000 0.228 223 S C 0.822 175.463 174.600 0.069 0.000 0.995 223 S CA 1.068 59.310 58.200 0.070 0.000 0.934 223 S CB -0.110 63.115 63.200 0.042 0.000 0.771 223 S HN 0.929 nan 8.310 nan 0.000 0.522 224 T N -1.565 113.026 114.554 0.061 0.000 2.926 224 T HA 0.757 5.106 4.350 -0.001 0.000 0.289 224 T C -0.774 173.908 174.700 -0.031 0.000 1.054 224 T CA -0.792 61.319 62.100 0.017 0.000 1.015 224 T CB 1.846 70.703 68.868 -0.019 0.000 1.167 224 T HN -0.098 nan 8.240 nan 0.000 0.526 225 V N 1.192 121.022 119.914 -0.139 0.000 2.925 225 V HA 0.811 4.930 4.120 -0.001 0.000 0.311 225 V C -0.707 175.185 176.094 -0.338 0.000 1.104 225 V CA -0.297 61.780 62.300 -0.371 0.000 0.954 225 V CB 2.313 33.848 31.823 -0.480 0.000 1.022 225 V HN 1.447 nan 8.190 nan 0.000 0.427 226 T N 4.745 119.069 114.554 -0.383 0.000 2.797 226 T HA 0.714 5.064 4.350 -0.001 0.000 0.279 226 T C -0.772 173.685 174.700 -0.405 0.000 0.991 226 T CA -0.609 61.292 62.100 -0.331 0.000 0.979 226 T CB 1.107 69.827 68.868 -0.246 0.000 0.943 226 T HN 0.620 nan 8.240 nan 0.000 0.444 227 L N 2.972 123.969 121.223 -0.376 0.000 2.265 227 L HA 0.536 4.875 4.340 -0.001 0.000 0.289 227 L C 0.164 176.843 176.870 -0.318 0.000 1.033 227 L CA -0.775 53.843 54.840 -0.369 0.000 0.814 227 L CB 1.327 43.174 42.059 -0.353 0.000 1.203 227 L HN 0.652 nan 8.230 nan 0.000 0.423 228 S N 4.797 120.237 115.700 -0.433 0.000 2.437 228 S HA 0.763 5.232 4.470 -0.001 0.000 0.305 228 S C -0.308 173.974 174.600 -0.531 0.000 1.109 228 S CA -0.580 57.271 58.200 -0.582 0.000 1.099 228 S CB 1.360 63.922 63.200 -1.062 0.000 1.004 228 S HN 0.524 nan 8.310 nan 0.000 0.475 229 M N 2.549 122.043 119.600 -0.177 0.000 2.446 229 M HA 0.488 4.967 4.480 -0.001 0.000 0.294 229 M C -0.928 175.547 176.300 0.292 0.000 1.158 229 M CA -0.279 55.079 55.300 0.096 0.000 0.899 229 M CB 2.447 35.110 32.600 0.106 0.000 1.687 229 M HN 0.690 nan 8.290 nan 0.000 0.455 230 S N 0.598 116.502 115.700 0.340 0.000 2.685 230 S HA 0.832 5.301 4.470 -0.001 0.000 0.282 230 S C -0.753 173.936 174.600 0.148 0.000 1.159 230 S CA -1.139 57.182 58.200 0.202 0.000 0.833 230 S CB 1.584 64.870 63.200 0.142 0.000 1.151 230 S HN 0.831 nan 8.310 nan 0.000 0.485 231 A N 1.012 123.883 122.820 0.085 0.000 2.540 231 A HA 0.403 4.722 4.320 -0.001 0.000 0.239 231 A C 0.458 178.079 177.584 0.062 0.000 1.061 231 A CA 0.301 52.372 52.037 0.056 0.000 0.758 231 A CB -0.821 18.195 19.000 0.027 0.000 0.991 231 A HN 0.896 nan 8.150 nan 0.000 0.502 232 D N -1.525 118.908 120.400 0.054 0.000 3.006 232 D HA -0.197 4.442 4.640 -0.001 0.000 0.208 232 D C 0.376 176.728 176.300 0.087 0.000 1.116 232 D CA 1.745 55.777 54.000 0.053 0.000 0.998 232 D CB -2.267 38.552 40.800 0.031 0.000 1.124 232 D HN 1.223 nan 8.370 nan 0.000 0.413 233 V N -3.382 116.610 119.914 0.130 0.000 2.975 233 V HA 0.770 4.889 4.120 -0.001 0.000 0.318 233 V C -2.518 173.728 176.094 0.253 0.000 1.077 233 V CA -1.892 60.508 62.300 0.167 0.000 1.000 233 V CB 1.916 33.825 31.823 0.142 0.000 1.066 233 V HN -0.299 nan 8.190 nan 0.000 0.452 234 P HA 0.197 nan 4.420 nan 0.000 0.267 234 P C -0.420 177.033 177.300 0.255 0.000 1.205 234 P CA -0.140 63.134 63.100 0.290 0.000 0.765 234 P CB 0.293 32.170 31.700 0.296 0.000 0.828 235 L N 5.521 126.833 121.223 0.149 0.000 2.525 235 L HA 0.059 4.398 4.340 -0.001 0.000 0.278 235 L C -0.742 176.013 176.870 -0.192 0.000 1.218 235 L CA 0.508 55.267 54.840 -0.134 0.000 0.878 235 L CB 0.163 41.866 42.059 -0.594 0.000 1.127 235 L HN 0.095 nan 8.230 nan 0.000 0.492 236 V N 5.946 125.636 119.914 -0.373 0.000 2.417 236 V HA 0.427 4.547 4.120 -0.001 0.000 0.291 236 V C -0.245 175.575 176.094 -0.456 0.000 1.024 236 V CA -0.775 61.200 62.300 -0.542 0.000 0.861 236 V CB 1.486 32.921 31.823 -0.647 0.000 0.985 236 V HN 0.550 nan 8.190 nan 0.000 0.436 237 V N 4.207 123.895 119.914 -0.377 0.000 2.347 237 V HA 0.451 4.570 4.120 -0.001 0.000 0.280 237 V C -0.015 175.891 176.094 -0.312 0.000 1.021 237 V CA -0.432 61.688 62.300 -0.299 0.000 0.847 237 V CB 1.386 33.192 31.823 -0.028 0.000 0.990 237 V HN 0.970 nan 8.190 nan 0.000 0.444 238 E N 3.750 123.676 120.200 -0.456 0.000 2.176 238 E HA 0.523 4.873 4.350 -0.001 0.000 0.267 238 E C -1.856 174.464 176.600 -0.466 0.000 0.893 238 E CA -0.644 55.531 56.400 -0.374 0.000 0.761 238 E CB 1.416 30.908 29.700 -0.347 0.000 1.133 238 E HN 0.650 nan 8.360 nan 0.000 0.409 239 Y N 2.720 123.002 120.300 -0.031 0.000 2.341 239 Y HA 0.327 4.874 4.550 -0.004 0.000 0.338 239 Y C -0.116 175.795 175.900 0.018 0.000 0.965 239 Y CA -1.122 56.987 58.100 0.014 0.000 1.108 239 Y CB 1.363 39.866 38.460 0.072 0.000 1.180 239 Y HN 0.309 nan 8.280 nan 0.000 0.458 240 K N 3.450 123.932 120.400 0.136 0.000 2.339 240 K HA 0.323 4.642 4.320 -0.001 0.000 0.286 240 K C -0.561 176.098 176.600 0.098 0.000 1.050 240 K CA 0.159 56.508 56.287 0.102 0.000 0.956 240 K CB 0.204 32.736 32.500 0.053 0.000 0.990 240 K HN 0.622 nan 8.250 nan 0.000 0.475 241 I N 3.157 123.768 120.570 0.067 0.000 2.257 241 I HA 0.132 4.301 4.170 -0.001 0.000 0.290 241 I C 0.186 176.301 176.117 -0.003 0.000 1.137 241 I CA -0.484 60.832 61.300 0.026 0.000 1.255 241 I CB 0.147 38.149 38.000 0.004 0.000 1.485 241 I HN 0.751 nan 8.210 nan 0.000 0.534 242 A N 4.515 127.338 122.820 0.005 0.000 2.511 242 A HA -0.266 4.053 4.320 -0.001 0.000 0.297 242 A C 0.952 178.521 177.584 -0.026 0.000 1.476 242 A CA 1.071 53.102 52.037 -0.011 0.000 0.757 242 A CB -1.377 17.611 19.000 -0.022 0.000 1.072 242 A HN 0.912 nan 8.150 nan 0.000 0.413 243 D N -3.135 117.255 120.400 -0.016 0.000 2.946 243 D HA -0.250 4.390 4.640 -0.001 0.000 0.202 243 D C 0.770 177.045 176.300 -0.041 0.000 1.068 243 D CA 1.816 55.802 54.000 -0.022 0.000 1.011 243 D CB -0.974 39.814 40.800 -0.020 0.000 1.105 243 D HN 0.774 nan 8.370 nan 0.000 0.425 244 M N -0.625 118.937 119.600 -0.063 0.000 2.514 244 M HA 0.256 4.735 4.480 -0.001 0.000 0.258 244 M C 1.403 177.644 176.300 -0.099 0.000 1.159 244 M CA 1.473 56.712 55.300 -0.102 0.000 1.116 244 M CB 1.250 33.758 32.600 -0.154 0.000 1.333 244 M HN 0.261 nan 8.290 nan 0.000 0.487 245 G N -0.185 108.564 108.800 -0.085 0.000 2.553 245 G HA2 0.101 4.060 3.960 -0.001 0.000 0.106 245 G HA3 0.101 4.060 3.960 -0.001 0.000 0.106 245 G C -1.173 173.691 174.900 -0.060 0.000 1.126 245 G CA -0.499 44.506 45.100 -0.157 0.000 1.075 245 G HN 0.521 nan 8.290 nan 0.000 0.472 246 H N -1.753 117.303 119.070 -0.024 0.000 2.987 246 H HA 0.653 5.208 4.556 -0.002 0.000 0.316 246 H C -2.303 172.987 175.328 -0.063 0.000 1.380 246 H CA -0.862 55.169 56.048 -0.029 0.000 1.160 246 H CB 1.786 31.525 29.762 -0.040 0.000 1.865 246 H HN 1.128 nan 8.280 nan 0.000 0.521 247 L N 2.168 123.490 121.223 0.165 0.000 2.415 247 L HA 0.395 4.735 4.340 -0.001 0.000 0.268 247 L C -1.108 175.660 176.870 -0.170 0.000 0.984 247 L CA -0.286 54.522 54.840 -0.053 0.000 0.853 247 L CB 1.355 43.346 42.059 -0.113 0.000 1.215 247 L HN 0.567 nan 8.230 nan 0.000 0.419 248 K N 4.596 124.826 120.400 -0.283 0.000 2.156 248 K HA 0.503 4.822 4.320 -0.001 0.000 0.271 248 K C -1.560 174.671 176.600 -0.616 0.000 0.995 248 K CA -0.480 55.539 56.287 -0.447 0.000 0.890 248 K CB 1.454 33.676 32.500 -0.464 0.000 1.073 248 K HN 0.385 nan 8.250 nan 0.000 0.454 249 Y N 1.557 121.521 120.300 -0.560 0.000 2.331 249 Y HA 0.274 4.823 4.550 -0.002 0.000 0.334 249 Y C -0.781 174.696 175.900 -0.705 0.000 0.960 249 Y CA -0.841 56.823 58.100 -0.727 0.000 1.130 249 Y CB 1.047 38.644 38.460 -1.439 0.000 1.164 249 Y HN 0.421 nan 8.280 nan 0.000 0.458 250 Y N 3.611 123.833 120.300 -0.131 0.000 2.342 250 Y HA 0.631 5.182 4.550 0.000 0.000 0.334 250 Y C -0.670 175.288 175.900 0.096 0.000 1.067 250 Y CA -1.073 57.015 58.100 -0.021 0.000 1.128 250 Y CB 1.592 40.048 38.460 -0.007 0.000 1.200 250 Y HN 0.461 nan 8.280 nan 0.000 0.464 251 L N 2.651 124.031 121.223 0.262 0.000 2.516 251 L HA 0.781 5.120 4.340 -0.001 0.000 0.267 251 L C -0.598 176.443 176.870 0.286 0.000 0.957 251 L CA -0.807 54.201 54.840 0.280 0.000 0.860 251 L CB 1.392 43.660 42.059 0.348 0.000 1.265 251 L HN 0.720 nan 8.230 nan 0.000 0.403 252 A N 6.421 129.391 122.820 0.249 0.000 2.540 252 A HA 0.543 4.863 4.320 -0.001 0.000 0.239 252 A C -2.316 175.484 177.584 0.360 0.000 1.061 252 A CA -0.531 51.658 52.037 0.252 0.000 0.758 252 A CB -0.884 18.200 19.000 0.141 0.000 0.991 252 A HN 0.570 nan 8.150 nan 0.000 0.502 253 P HA 0.184 nan 4.420 nan 0.000 0.274 253 P C -0.749 176.534 177.300 -0.028 0.000 1.246 253 P CA -0.340 62.755 63.100 -0.009 0.000 0.795 253 P CB 0.421 32.005 31.700 -0.193 0.000 1.006 254 K N 2.334 122.663 120.400 -0.118 0.000 2.220 254 K HA 0.416 4.735 4.320 -0.001 0.000 0.283 254 K C -0.253 176.315 176.600 -0.053 0.000 1.098 254 K CA -0.058 56.198 56.287 -0.053 0.000 0.928 254 K CB -0.588 31.880 32.500 -0.053 0.000 1.214 254 K HN 0.347 nan 8.250 nan 0.000 0.442 255 I N 0.332 120.889 120.570 -0.022 0.000 1.560 255 I HA -0.142 4.027 4.170 -0.001 0.000 0.310 255 I C -0.796 175.316 176.117 -0.009 0.000 3.207 255 I CA 0.970 62.259 61.300 -0.018 0.000 1.060 255 I CB -0.229 37.751 38.000 -0.033 0.000 2.591 255 I HN 0.740 nan 8.210 nan 0.000 0.697 256 E N 0.000 120.197 120.200 -0.005 0.000 2.725 256 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 256 E CA 0.000 nan 56.400 nan 0.000 0.976 256 E CB 0.000 nan 29.700 nan 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440