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 1oel_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT AVVNTIRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 A N 1.585 124.403 122.820 -0.003 0.000 2.587 3 A HA 0.471 4.780 4.320 -0.018 0.000 0.235 3 A C 0.351 177.934 177.584 -0.002 0.000 1.044 3 A CA 0.582 52.621 52.037 0.003 0.000 0.754 3 A CB -0.156 18.848 19.000 0.007 0.000 0.968 3 A HN 0.622 nan 8.150 nan 0.000 0.509 4 K N 1.198 121.601 120.400 0.006 0.000 2.211 4 K HA 0.454 4.763 4.320 -0.018 0.000 0.237 4 K C -1.091 175.524 176.600 0.026 0.000 1.002 4 K CA -0.687 55.600 56.287 0.001 0.000 0.885 4 K CB 1.397 33.899 32.500 0.003 0.000 1.136 4 K HN 0.731 nan 8.250 nan 0.000 0.448 5 D N 0.986 121.408 120.400 0.037 0.000 2.408 5 D HA 0.335 4.964 4.640 -0.018 0.000 0.243 5 D C -1.349 175.077 176.300 0.211 0.000 1.075 5 D CA -0.565 53.511 54.000 0.128 0.000 0.832 5 D CB 1.319 42.209 40.800 0.150 0.000 1.162 5 D HN 0.044 nan 8.370 nan 0.000 0.515 6 V N 4.293 124.287 119.914 0.133 0.000 2.495 6 V HA 0.483 4.592 4.120 -0.018 0.000 0.298 6 V C 0.136 176.112 176.094 -0.197 0.000 1.031 6 V CA -0.751 61.532 62.300 -0.028 0.000 0.871 6 V CB 1.888 33.642 31.823 -0.116 0.000 0.988 6 V HN 0.376 nan 8.190 nan 0.000 0.432 7 K N 3.554 123.713 120.400 -0.402 0.000 2.318 7 K HA 0.756 5.066 4.320 -0.018 0.000 0.249 7 K C -1.650 174.595 176.600 -0.592 0.000 0.942 7 K CA -0.507 55.489 56.287 -0.485 0.000 0.808 7 K CB 2.483 34.540 32.500 -0.739 0.000 1.189 7 K HN 0.451 nan 8.250 nan 0.000 0.428 8 F N -0.137 119.754 119.950 -0.098 0.000 2.593 8 F HA 0.427 4.952 4.527 -0.003 0.000 0.320 8 F C 1.175 176.938 175.800 -0.062 0.000 1.060 8 F CA -0.048 57.918 58.000 -0.057 0.000 0.940 8 F CB 1.731 40.710 39.000 -0.035 0.000 1.268 8 F HN 0.818 nan 8.300 nan 0.000 0.475 9 G N 1.873 110.767 108.800 0.157 0.000 2.627 9 G HA2 -0.426 3.523 3.960 -0.018 0.000 0.312 9 G HA3 -0.426 3.523 3.960 -0.018 0.000 0.312 9 G C 0.925 175.837 174.900 0.021 0.000 1.299 9 G CA 0.942 46.086 45.100 0.074 0.000 0.989 9 G HN 0.827 nan 8.290 nan 0.000 0.547 10 N N 0.547 119.254 118.700 0.013 0.000 2.258 10 N HA -0.094 4.635 4.740 -0.018 0.000 0.187 10 N C 1.589 177.081 175.510 -0.029 0.000 1.012 10 N CA 1.220 54.266 53.050 -0.006 0.000 0.870 10 N CB -0.163 38.322 38.487 -0.003 0.000 0.977 10 N HN 0.518 nan 8.380 nan 0.000 0.434 11 D N 0.725 121.100 120.400 -0.041 0.000 2.097 11 D HA -0.059 4.570 4.640 -0.018 0.000 0.195 11 D C 1.938 178.145 176.300 -0.154 0.000 0.989 11 D CA 1.001 54.945 54.000 -0.093 0.000 0.827 11 D CB -0.261 40.475 40.800 -0.107 0.000 0.966 11 D HN 0.256 nan 8.370 nan 0.000 0.456 12 A N 0.227 122.950 122.820 -0.160 0.000 2.015 12 A HA 0.073 4.382 4.320 -0.018 0.000 0.219 12 A C 2.253 179.790 177.584 -0.078 0.000 1.163 12 A CA 1.801 53.731 52.037 -0.179 0.000 0.646 12 A CB -0.904 18.010 19.000 -0.143 0.000 0.806 12 A HN 0.293 nan 8.150 nan 0.000 0.448 13 G N 0.234 109.005 108.800 -0.048 0.000 2.453 13 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.215 13 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.215 13 G C 1.663 176.553 174.900 -0.017 0.000 1.201 13 G CA 2.098 47.186 45.100 -0.020 0.000 0.784 13 G HN 0.981 nan 8.290 nan 0.000 0.545 14 V N -0.973 118.926 119.914 -0.025 0.000 2.469 14 V HA -0.118 3.991 4.120 -0.018 0.000 0.251 14 V C 2.519 178.608 176.094 -0.009 0.000 1.064 14 V CA 2.254 64.545 62.300 -0.016 0.000 1.066 14 V CB -0.539 31.273 31.823 -0.020 0.000 0.667 14 V HN 0.085 nan 8.190 nan 0.000 0.461 15 K N 0.295 120.682 120.400 -0.021 0.000 2.002 15 K HA -0.007 4.302 4.320 -0.018 0.000 0.209 15 K C 2.271 178.898 176.600 0.045 0.000 1.048 15 K CA 2.243 58.540 56.287 0.016 0.000 0.930 15 K CB -0.603 31.900 32.500 0.005 0.000 0.714 15 K HN 0.558 nan 8.250 nan 0.000 0.438 16 M N 0.357 119.979 119.600 0.036 0.000 2.117 16 M HA -0.166 4.303 4.480 -0.018 0.000 0.262 16 M C 2.208 178.525 176.300 0.027 0.000 1.065 16 M CA 1.034 56.358 55.300 0.040 0.000 1.114 16 M CB -0.378 32.242 32.600 0.033 0.000 1.361 16 M HN 0.008 nan 8.290 nan 0.000 0.408 17 L N 0.737 121.970 121.223 0.018 0.000 2.079 17 L HA -0.177 4.152 4.340 -0.018 0.000 0.210 17 L C 2.452 179.332 176.870 0.016 0.000 1.081 17 L CA 1.889 56.737 54.840 0.014 0.000 0.752 17 L CB -0.552 41.512 42.059 0.009 0.000 0.896 17 L HN 0.174 nan 8.230 nan 0.000 0.433 18 R N -0.924 119.587 120.500 0.018 0.000 2.075 18 R HA -0.060 4.269 4.340 -0.018 0.000 0.232 18 R C 2.177 178.490 176.300 0.021 0.000 1.126 18 R CA 1.151 57.262 56.100 0.019 0.000 0.963 18 R CB -0.951 29.362 30.300 0.022 0.000 0.858 18 R HN 0.546 nan 8.270 nan 0.000 0.435 19 G N 0.443 109.260 108.800 0.028 0.000 2.422 19 G HA2 -0.162 3.787 3.960 -0.018 0.000 0.218 19 G HA3 -0.162 3.787 3.960 -0.018 0.000 0.218 19 G C 1.458 176.368 174.900 0.017 0.000 1.140 19 G CA 0.385 45.500 45.100 0.025 0.000 0.775 19 G HN 0.108 nan 8.290 nan 0.000 0.545 20 V N 1.325 121.250 119.914 0.017 0.000 2.379 20 V HA -0.127 3.982 4.120 -0.018 0.000 0.245 20 V C 2.570 178.670 176.094 0.011 0.000 1.044 20 V CA 1.539 63.847 62.300 0.014 0.000 1.036 20 V CB -0.363 31.469 31.823 0.015 0.000 0.664 20 V HN 0.292 nan 8.190 nan 0.000 0.453 21 N N 0.315 119.022 118.700 0.011 0.000 2.223 21 N HA -0.120 4.609 4.740 -0.018 0.000 0.185 21 N C 1.754 177.269 175.510 0.007 0.000 1.016 21 N CA 1.279 54.335 53.050 0.009 0.000 0.863 21 N CB -0.311 38.181 38.487 0.009 0.000 0.983 21 N HN 0.357 nan 8.380 nan 0.000 0.429 22 V N 1.396 121.315 119.914 0.008 0.000 2.307 22 V HA -0.163 3.946 4.120 -0.018 0.000 0.245 22 V C 2.387 178.484 176.094 0.004 0.000 1.045 22 V CA 1.008 63.312 62.300 0.006 0.000 1.024 22 V CB -0.576 31.251 31.823 0.007 0.000 0.651 22 V HN 0.184 nan 8.190 nan 0.000 0.449 23 L N 1.074 122.299 121.223 0.004 0.000 1.994 23 L HA -0.096 4.233 4.340 -0.018 0.000 0.208 23 L C 2.427 179.298 176.870 0.001 0.000 1.071 23 L CA 2.581 57.422 54.840 0.001 0.000 0.745 23 L CB -0.979 41.081 42.059 0.001 0.000 0.892 23 L HN 0.199 nan 8.230 nan 0.000 0.431 24 A N -0.753 122.070 122.820 0.004 0.000 1.873 24 A HA -0.201 4.108 4.320 -0.018 0.000 0.215 24 A C 1.981 179.567 177.584 0.003 0.000 1.186 24 A CA 1.814 53.854 52.037 0.004 0.000 0.616 24 A CB -0.942 18.062 19.000 0.006 0.000 0.823 24 A HN 0.567 nan 8.150 nan 0.000 0.442 25 D N 0.148 120.550 120.400 0.003 0.000 2.144 25 D HA -0.034 4.595 4.640 -0.018 0.000 0.199 25 D C 2.173 178.474 176.300 0.002 0.000 0.984 25 D CA 1.453 55.455 54.000 0.003 0.000 0.834 25 D CB -0.399 40.403 40.800 0.003 0.000 0.955 25 D HN 0.433 nan 8.370 nan 0.000 0.465 26 A N 0.448 123.269 122.820 0.001 0.000 1.873 26 A HA -0.109 4.201 4.320 -0.018 0.000 0.215 26 A C 2.503 180.087 177.584 -0.001 0.000 1.186 26 A CA 1.143 53.180 52.037 0.000 0.000 0.616 26 A CB -0.714 18.286 19.000 -0.001 0.000 0.823 26 A HN 0.140 nan 8.150 nan 0.000 0.442 27 V N 1.492 121.406 119.914 -0.001 0.000 2.358 27 V HA -0.252 3.857 4.120 -0.018 0.000 0.246 27 V C 2.534 178.628 176.094 -0.000 0.000 1.047 27 V CA 2.253 64.552 62.300 -0.002 0.000 1.035 27 V CB -0.757 31.064 31.823 -0.003 0.000 0.658 27 V HN 0.846 nan 8.190 nan 0.000 0.452 28 K N 1.440 121.841 120.400 0.001 0.000 2.442 28 K HA -0.090 4.219 4.320 -0.018 0.000 0.198 28 K C 1.835 178.437 176.600 0.002 0.000 1.042 28 K CA 1.625 57.913 56.287 0.002 0.000 0.958 28 K CB -0.602 31.900 32.500 0.003 0.000 0.766 28 K HN 0.493 nan 8.250 nan 0.000 0.474 29 V N 0.084 119.998 119.914 0.001 0.000 2.759 29 V HA -0.161 3.948 4.120 -0.018 0.000 0.256 29 V C 2.202 178.297 176.094 0.002 0.000 1.080 29 V CA 1.859 64.160 62.300 0.002 0.000 1.101 29 V CB -1.191 30.633 31.823 0.001 0.000 0.698 29 V HN 0.545 nan 8.190 nan 0.000 0.477 30 T N -2.358 112.196 114.554 0.001 0.000 3.129 30 T HA 0.243 4.582 4.350 -0.018 0.000 0.251 30 T C 0.517 175.218 174.700 0.002 0.000 1.117 30 T CA -0.116 61.985 62.100 0.001 0.000 1.034 30 T CB -0.311 68.557 68.868 0.000 0.000 0.968 30 T HN 0.355 nan 8.240 nan 0.000 0.526 31 L N 2.448 123.673 121.223 0.003 0.000 2.410 31 L HA 0.550 4.879 4.340 -0.018 0.000 0.273 31 L C 0.869 177.743 176.870 0.006 0.000 1.152 31 L CA 1.641 56.484 54.840 0.005 0.000 0.855 31 L CB -0.267 41.796 42.059 0.006 0.000 1.129 31 L HN 0.687 nan 8.230 nan 0.000 0.463 32 G N 4.267 113.070 108.800 0.006 0.000 2.712 32 G HA2 -0.144 3.806 3.960 -0.018 0.000 0.683 32 G HA3 -0.144 3.806 3.960 -0.018 0.000 0.683 32 G C -2.029 172.872 174.900 0.002 0.000 1.320 32 G CA -0.309 44.795 45.100 0.007 0.000 0.847 32 G HN 0.569 nan 8.290 nan 0.000 0.553 33 P HA 0.023 nan 4.420 nan 0.000 0.221 33 P C 0.886 178.183 177.300 -0.005 0.000 1.150 33 P CA 1.179 64.273 63.100 -0.009 0.000 0.800 33 P CB 0.080 31.767 31.700 -0.023 0.000 0.787 34 K N 0.453 120.854 120.400 0.002 0.000 2.675 34 K HA 0.331 4.640 4.320 -0.018 0.000 0.213 34 K C 0.824 177.427 176.600 0.005 0.000 1.074 34 K CA -0.266 56.023 56.287 0.004 0.000 1.172 34 K CB -0.254 32.252 32.500 0.010 0.000 0.927 34 K HN 0.030 nan 8.250 nan 0.000 0.471 35 G N 1.051 109.853 108.800 0.003 0.000 2.441 35 G HA2 0.109 4.058 3.960 -0.018 0.000 0.243 35 G HA3 0.109 4.058 3.960 -0.018 0.000 0.243 35 G C -0.052 174.849 174.900 0.002 0.000 1.281 35 G CA -0.513 44.589 45.100 0.003 0.000 0.854 35 G HN 0.081 nan 8.290 nan 0.000 0.560 36 R N 1.109 121.611 120.500 0.002 0.000 2.546 36 R HA 0.253 4.582 4.340 -0.018 0.000 0.266 36 R C 0.401 176.702 176.300 0.001 0.000 1.086 36 R CA -0.769 55.332 56.100 0.002 0.000 1.160 36 R CB 0.238 30.539 30.300 0.002 0.000 1.138 36 R HN 0.559 nan 8.270 nan 0.000 0.567 37 N N -0.259 118.442 118.700 0.001 0.000 2.463 37 N HA 0.273 5.002 4.740 -0.018 0.000 0.270 37 N C -0.727 174.784 175.510 0.001 0.000 1.205 37 N CA -0.286 52.765 53.050 0.001 0.000 0.974 37 N CB 1.392 39.880 38.487 0.002 0.000 1.197 37 N HN 0.058 nan 8.380 nan 0.000 0.504 38 V N 1.464 121.378 119.914 0.001 0.000 2.577 38 V HA 0.247 4.356 4.120 -0.018 0.000 0.303 38 V C -0.251 175.844 176.094 0.001 0.000 1.042 38 V CA -0.808 61.492 62.300 0.001 0.000 0.872 38 V CB 2.076 33.898 31.823 -0.001 0.000 0.998 38 V HN 0.297 nan 8.190 nan 0.000 0.423 39 V N 6.497 126.412 119.914 0.002 0.000 2.383 39 V HA 0.456 4.565 4.120 -0.018 0.000 0.275 39 V C -0.176 175.920 176.094 0.004 0.000 1.036 39 V CA -0.391 61.912 62.300 0.004 0.000 0.889 39 V CB 1.285 33.111 31.823 0.005 0.000 0.985 39 V HN 0.618 nan 8.190 nan 0.000 0.459 40 L N 3.993 125.219 121.223 0.004 0.000 2.294 40 L HA 0.492 4.821 4.340 -0.018 0.000 0.283 40 L C 0.072 176.947 176.870 0.009 0.000 1.015 40 L CA -0.576 54.266 54.840 0.003 0.000 0.831 40 L CB 1.381 43.439 42.059 -0.001 0.000 1.217 40 L HN 0.512 nan 8.230 nan 0.000 0.420 41 D N 3.788 124.194 120.400 0.010 0.000 2.400 41 D HA 0.156 4.785 4.640 -0.018 0.000 0.238 41 D C -0.478 175.837 176.300 0.024 0.000 1.157 41 D CA 0.387 54.397 54.000 0.016 0.000 0.889 41 D CB 0.858 41.666 40.800 0.013 0.000 1.199 41 D HN 0.218 nan 8.370 nan 0.000 0.436 42 K N 0.819 121.243 120.400 0.040 0.000 2.501 42 K HA 0.197 4.506 4.320 -0.018 0.000 0.252 42 K C 0.568 177.216 176.600 0.079 0.000 0.934 42 K CA -0.589 55.738 56.287 0.066 0.000 0.797 42 K CB 1.619 34.179 32.500 0.100 0.000 1.270 42 K HN 0.328 nan 8.250 nan 0.000 0.431 43 S N 0.767 116.521 115.700 0.091 0.000 2.436 43 S HA -0.057 4.402 4.470 -0.018 0.000 0.228 43 S C 1.627 176.291 174.600 0.107 0.000 1.014 43 S CA 0.196 58.443 58.200 0.077 0.000 0.950 43 S CB -0.329 62.910 63.200 0.066 0.000 0.784 43 S HN 0.552 nan 8.310 nan 0.000 0.504 44 F N 3.259 123.203 119.950 -0.010 0.000 2.373 44 F HA 0.249 4.765 4.527 -0.018 0.000 0.300 44 F C 1.366 177.162 175.800 -0.008 0.000 1.080 44 F CA 0.682 58.676 58.000 -0.010 0.000 1.417 44 F CB -0.357 38.636 39.000 -0.012 0.000 1.070 44 F HN 0.459 nan 8.300 nan 0.000 0.546 45 G N -1.067 107.756 108.800 0.039 0.000 2.520 45 G HA2 0.362 4.311 3.960 -0.018 0.000 0.067 45 G HA3 0.362 4.311 3.960 -0.018 0.000 0.067 45 G C -1.068 173.844 174.900 0.019 0.000 0.977 45 G CA -0.308 44.774 45.100 -0.030 0.000 1.152 45 G HN 0.388 nan 8.290 nan 0.000 0.479 46 A N 1.149 123.986 122.820 0.029 0.000 2.316 46 A HA 0.797 5.106 4.320 -0.018 0.000 0.284 46 A C -2.044 175.566 177.584 0.042 0.000 1.115 46 A CA -0.778 51.275 52.037 0.027 0.000 0.812 46 A CB -0.118 18.893 19.000 0.019 0.000 1.064 46 A HN 0.409 nan 8.150 nan 0.000 0.489 47 P HA 0.209 nan 4.420 nan 0.000 0.270 47 P C -0.083 177.233 177.300 0.027 0.000 1.227 47 P CA 0.132 63.248 63.100 0.028 0.000 0.788 47 P CB 0.343 32.053 31.700 0.017 0.000 0.926 48 T N -1.096 113.471 114.554 0.022 0.000 2.771 48 T HA 0.625 4.964 4.350 -0.018 0.000 0.281 48 T C -0.033 174.673 174.700 0.010 0.000 0.982 48 T CA -0.732 61.378 62.100 0.016 0.000 0.978 48 T CB 0.071 68.946 68.868 0.011 0.000 0.930 48 T HN 0.141 nan 8.240 nan 0.000 0.447 49 I N 3.196 123.771 120.570 0.008 0.000 2.315 49 I HA 0.463 4.622 4.170 -0.018 0.000 0.291 49 I C 0.595 176.714 176.117 0.003 0.000 1.006 49 I CA -0.449 60.854 61.300 0.005 0.000 1.265 49 I CB 1.517 39.520 38.000 0.005 0.000 1.387 49 I HN 0.730 nan 8.210 nan 0.000 0.475 50 T N 4.663 119.218 114.554 0.001 0.000 2.864 50 T HA 0.428 4.767 4.350 -0.018 0.000 0.299 50 T C 0.086 174.786 174.700 -0.001 0.000 1.166 50 T CA -0.555 61.545 62.100 -0.000 0.000 1.007 50 T CB 1.757 70.624 68.868 -0.003 0.000 1.219 50 T HN 0.660 nan 8.240 nan 0.000 0.506 51 K N 0.800 121.199 120.400 -0.001 0.000 2.483 51 K HA 0.177 4.486 4.320 -0.018 0.000 0.206 51 K C -0.584 176.015 176.600 -0.002 0.000 1.086 51 K CA -0.336 55.950 56.287 -0.001 0.000 1.052 51 K CB 0.633 33.133 32.500 -0.001 0.000 0.904 51 K HN 0.410 nan 8.250 nan 0.000 0.557 52 D N 0.982 121.380 120.400 -0.003 0.000 2.374 52 D HA 0.062 4.691 4.640 -0.018 0.000 0.240 52 D C 1.111 177.407 176.300 -0.006 0.000 1.229 52 D CA 0.022 54.020 54.000 -0.004 0.000 0.895 52 D CB 1.128 41.925 40.800 -0.006 0.000 1.046 52 D HN 0.283 nan 8.370 nan 0.000 0.498 53 G N 2.653 111.450 108.800 -0.005 0.000 2.485 53 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.221 53 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.221 53 G C 1.565 176.458 174.900 -0.011 0.000 1.115 53 G CA 0.493 45.589 45.100 -0.006 0.000 0.751 53 G HN 0.486 nan 8.290 nan 0.000 0.567 54 V N 0.750 120.656 119.914 -0.013 0.000 2.453 54 V HA -0.141 3.969 4.120 -0.018 0.000 0.247 54 V C 3.048 179.130 176.094 -0.020 0.000 1.048 54 V CA 2.104 64.393 62.300 -0.019 0.000 1.049 54 V CB -0.203 31.608 31.823 -0.021 0.000 0.672 54 V HN 0.378 nan 8.190 nan 0.000 0.457 55 S N -0.068 115.622 115.700 -0.018 0.000 2.368 55 S HA -0.154 4.306 4.470 -0.018 0.000 0.224 55 S C 2.030 176.619 174.600 -0.018 0.000 1.029 55 S CA 1.426 59.614 58.200 -0.020 0.000 0.988 55 S CB -0.178 63.012 63.200 -0.017 0.000 0.838 55 S HN 0.386 nan 8.310 nan 0.000 0.462 56 V N 2.328 122.233 119.914 -0.014 0.000 2.255 56 V HA -0.236 3.873 4.120 -0.018 0.000 0.247 56 V C 2.728 178.814 176.094 -0.013 0.000 1.051 56 V CA 1.794 64.087 62.300 -0.012 0.000 1.018 56 V CB -1.344 30.474 31.823 -0.008 0.000 0.641 56 V HN 0.547 nan 8.190 nan 0.000 0.445 57 A N 0.027 122.838 122.820 -0.015 0.000 1.908 57 A HA -0.305 4.004 4.320 -0.018 0.000 0.218 57 A C 2.402 179.974 177.584 -0.020 0.000 1.181 57 A CA 2.251 54.278 52.037 -0.016 0.000 0.627 57 A CB -0.674 18.315 19.000 -0.019 0.000 0.818 57 A HN 0.505 nan 8.150 nan 0.000 0.445 58 R N -0.457 120.029 120.500 -0.024 0.000 2.159 58 R HA -0.145 4.185 4.340 -0.018 0.000 0.237 58 R C 1.166 177.449 176.300 -0.027 0.000 1.131 58 R CA 1.584 57.667 56.100 -0.029 0.000 0.982 58 R CB -0.076 30.204 30.300 -0.033 0.000 0.868 58 R HN 0.477 nan 8.270 nan 0.000 0.453 59 E N 0.130 120.316 120.200 -0.022 0.000 2.474 59 E HA 0.025 4.365 4.350 -0.018 0.000 0.194 59 E C 0.039 176.630 176.600 -0.016 0.000 1.041 59 E CA 0.081 56.469 56.400 -0.020 0.000 0.874 59 E CB 0.393 30.083 29.700 -0.016 0.000 0.914 59 E HN 0.262 nan 8.360 nan 0.000 0.498 60 I N 2.292 122.853 120.570 -0.015 0.000 2.363 60 I HA 0.145 4.304 4.170 -0.018 0.000 0.292 60 I C 0.339 176.449 176.117 -0.012 0.000 1.075 60 I CA 0.208 61.501 61.300 -0.011 0.000 1.333 60 I CB 0.033 38.028 38.000 -0.009 0.000 1.415 60 I HN -0.044 nan 8.210 nan 0.000 0.502 61 E N 7.404 127.597 120.200 -0.011 0.000 2.290 61 E HA 0.558 4.897 4.350 -0.018 0.000 0.274 61 E C -1.672 174.922 176.600 -0.010 0.000 0.889 61 E CA -0.632 55.760 56.400 -0.013 0.000 0.760 61 E CB 2.089 31.779 29.700 -0.016 0.000 1.206 61 E HN 0.457 nan 8.360 nan 0.000 0.419 62 L N 3.333 124.551 121.223 -0.009 0.000 2.334 62 L HA 0.380 4.709 4.340 -0.018 0.000 0.270 62 L C 1.418 178.282 176.870 -0.010 0.000 1.018 62 L CA -0.561 54.276 54.840 -0.005 0.000 0.811 62 L CB 1.541 43.602 42.059 0.003 0.000 1.271 62 L HN 0.786 nan 8.230 nan 0.000 0.443 63 E N 0.541 120.738 120.200 -0.005 0.000 2.028 63 E HA -0.160 4.179 4.350 -0.018 0.000 0.190 63 E C 0.478 177.070 176.600 -0.013 0.000 0.984 63 E CA 0.471 56.865 56.400 -0.009 0.000 0.800 63 E CB 0.270 29.969 29.700 -0.002 0.000 0.758 63 E HN 0.649 nan 8.360 nan 0.000 0.448 64 D N 0.683 121.086 120.400 0.004 0.000 2.434 64 D HA -0.075 4.554 4.640 -0.018 0.000 0.252 64 D C 0.715 177.000 176.300 -0.025 0.000 1.185 64 D CA 0.056 54.065 54.000 0.016 0.000 0.886 64 D CB 0.930 41.768 40.800 0.063 0.000 1.148 64 D HN 0.035 nan 8.370 nan 0.000 0.483 65 K N 3.759 124.092 120.400 -0.112 0.000 2.063 65 K HA -0.167 4.142 4.320 -0.018 0.000 0.208 65 K C 1.962 178.403 176.600 -0.265 0.000 1.048 65 K CA 1.184 57.326 56.287 -0.242 0.000 0.928 65 K CB -0.431 31.825 32.500 -0.406 0.000 0.713 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 F N 1.896 121.833 119.950 -0.021 0.000 2.084 66 F HA -0.083 4.436 4.527 -0.014 0.000 0.296 66 F C 2.439 178.228 175.800 -0.018 0.000 1.111 66 F CA 1.176 59.161 58.000 -0.025 0.000 1.224 66 F CB -0.617 38.366 39.000 -0.027 0.000 0.991 66 F HN 0.112 nan 8.300 nan 0.000 0.471 67 E N -0.027 120.271 120.200 0.164 0.000 2.118 67 E HA -0.256 4.084 4.350 -0.018 0.000 0.195 67 E C 2.034 178.661 176.600 0.045 0.000 0.992 67 E CA 1.161 57.614 56.400 0.087 0.000 0.804 67 E CB -0.477 29.262 29.700 0.065 0.000 0.741 67 E HN 0.441 nan 8.360 nan 0.000 0.458 68 N N 0.496 119.207 118.700 0.018 0.000 2.223 68 N HA -0.147 4.582 4.740 -0.018 0.000 0.185 68 N C 1.852 177.359 175.510 -0.005 0.000 1.016 68 N CA 0.764 53.811 53.050 -0.004 0.000 0.863 68 N CB 0.048 38.518 38.487 -0.027 0.000 0.983 68 N HN 0.186 nan 8.380 nan 0.000 0.429 69 M N -0.017 119.582 119.600 -0.001 0.000 2.175 69 M HA -0.047 4.422 4.480 -0.018 0.000 0.264 69 M C 2.297 178.610 176.300 0.021 0.000 1.063 69 M CA 1.417 56.719 55.300 0.004 0.000 1.119 69 M CB -0.385 32.222 32.600 0.011 0.000 1.377 69 M HN 0.187 nan 8.290 nan 0.000 0.415 70 G N 0.012 108.835 108.800 0.038 0.000 2.421 70 G HA2 -0.163 3.786 3.960 -0.018 0.000 0.216 70 G HA3 -0.163 3.786 3.960 -0.018 0.000 0.216 70 G C 1.593 176.505 174.900 0.019 0.000 1.171 70 G CA 1.014 46.134 45.100 0.033 0.000 0.775 70 G HN 0.534 nan 8.290 nan 0.000 0.543 71 A N 0.012 122.841 122.820 0.015 0.000 1.898 71 A HA -0.029 4.280 4.320 -0.018 0.000 0.216 71 A C 2.399 179.983 177.584 -0.000 0.000 1.181 71 A CA 1.832 53.873 52.037 0.006 0.000 0.620 71 A CB -0.288 18.715 19.000 0.004 0.000 0.819 71 A HN 0.315 nan 8.150 nan 0.000 0.442 72 Q N -0.741 119.058 119.800 -0.003 0.000 2.224 72 Q HA -0.044 4.285 4.340 -0.018 0.000 0.203 72 Q C 2.042 178.039 176.000 -0.006 0.000 0.970 72 Q CA 1.240 57.038 55.803 -0.008 0.000 0.865 72 Q CB -0.486 28.245 28.738 -0.012 0.000 0.922 72 Q HN 0.769 nan 8.270 nan 0.000 0.445 73 M N -0.316 119.285 119.600 0.001 0.000 2.064 73 M HA -0.151 4.318 4.480 -0.018 0.000 0.260 73 M C 2.260 178.562 176.300 0.003 0.000 1.073 73 M CA 1.250 56.554 55.300 0.005 0.000 1.124 73 M CB -0.340 32.269 32.600 0.014 0.000 1.326 73 M HN -0.049 nan 8.290 nan 0.000 0.410 74 V N 0.634 120.552 119.914 0.006 0.000 2.332 74 V HA -0.311 3.798 4.120 -0.018 0.000 0.248 74 V C 2.153 178.240 176.094 -0.010 0.000 1.055 74 V CA 1.864 64.167 62.300 0.005 0.000 1.038 74 V CB -0.797 31.032 31.823 0.009 0.000 0.651 74 V HN 0.447 nan 8.190 nan 0.000 0.450 75 K N -0.384 120.007 120.400 -0.015 0.000 2.057 75 K HA -0.217 4.092 4.320 -0.018 0.000 0.207 75 K C 2.298 178.873 176.600 -0.042 0.000 1.049 75 K CA 1.599 57.871 56.287 -0.026 0.000 0.931 75 K CB -0.197 32.290 32.500 -0.022 0.000 0.714 75 K HN 0.497 nan 8.250 nan 0.000 0.440 76 E N 0.689 120.867 120.200 -0.036 0.000 2.047 76 E HA -0.161 4.178 4.350 -0.018 0.000 0.191 76 E C 1.996 178.545 176.600 -0.085 0.000 0.987 76 E CA 1.197 57.568 56.400 -0.048 0.000 0.799 76 E CB 0.200 29.884 29.700 -0.027 0.000 0.752 76 E HN 0.049 nan 8.360 nan 0.000 0.449 77 V N 1.280 121.153 119.914 -0.067 0.000 2.307 77 V HA -0.220 3.889 4.120 -0.018 0.000 0.245 77 V C 2.526 178.487 176.094 -0.221 0.000 1.045 77 V CA 1.730 63.968 62.300 -0.103 0.000 1.024 77 V CB -0.853 30.982 31.823 0.021 0.000 0.651 77 V HN 0.352 nan 8.190 nan 0.000 0.449 78 A N 0.833 123.585 122.820 -0.113 0.000 2.024 78 A HA -0.230 4.079 4.320 -0.018 0.000 0.220 78 A C 2.515 179.997 177.584 -0.169 0.000 1.164 78 A CA 2.269 54.242 52.037 -0.106 0.000 0.643 78 A CB -0.721 18.255 19.000 -0.040 0.000 0.806 78 A HN 0.709 nan 8.150 nan 0.000 0.451 79 S N -0.302 115.296 115.700 -0.170 0.000 2.428 79 S HA -0.118 4.341 4.470 -0.018 0.000 0.230 79 S C 1.718 176.177 174.600 -0.235 0.000 1.014 79 S CA 1.291 59.398 58.200 -0.156 0.000 0.957 79 S CB -0.309 62.825 63.200 -0.109 0.000 0.784 79 S HN 0.620 nan 8.310 nan 0.000 0.499 80 K N 1.373 121.523 120.400 -0.417 0.000 2.211 80 K HA 0.139 4.448 4.320 -0.018 0.000 0.203 80 K C 2.463 178.717 176.600 -0.576 0.000 1.050 80 K CA 0.970 56.907 56.287 -0.583 0.000 0.945 80 K CB -0.462 31.475 32.500 -0.938 0.000 0.732 80 K HN 0.509 nan 8.250 nan 0.000 0.451 81 A N 1.828 124.322 122.820 -0.542 0.000 1.858 81 A HA -0.233 4.077 4.320 -0.018 0.000 0.216 81 A C 1.899 179.465 177.584 -0.031 0.000 1.190 81 A CA 1.939 53.934 52.037 -0.070 0.000 0.617 81 A CB -0.733 18.297 19.000 0.051 0.000 0.827 81 A HN 0.257 nan 8.150 nan 0.000 0.443 82 N N 0.103 118.758 118.700 -0.075 0.000 2.104 82 N HA -0.148 4.582 4.740 -0.018 0.000 0.190 82 N C 1.282 176.749 175.510 -0.072 0.000 1.024 82 N CA 1.671 54.686 53.050 -0.059 0.000 0.853 82 N CB -0.202 38.246 38.487 -0.064 0.000 1.008 82 N HN 0.434 nan 8.380 nan 0.000 0.424 83 D N -0.238 120.107 120.400 -0.091 0.000 2.117 83 D HA -0.100 4.529 4.640 -0.018 0.000 0.197 83 D C 1.772 178.041 176.300 -0.052 0.000 0.987 83 D CA 1.231 55.180 54.000 -0.085 0.000 0.829 83 D CB -0.391 40.355 40.800 -0.091 0.000 0.961 83 D HN 0.340 nan 8.370 nan 0.000 0.460 84 A N 0.762 123.578 122.820 -0.007 0.000 1.840 84 A HA 0.100 4.409 4.320 -0.018 0.000 0.214 84 A C 2.113 179.716 177.584 0.032 0.000 1.198 84 A CA 2.092 54.159 52.037 0.050 0.000 0.608 84 A CB -0.431 18.671 19.000 0.171 0.000 0.839 84 A HN 0.235 nan 8.150 nan 0.000 0.443 85 A N -2.538 120.304 122.820 0.037 0.000 2.348 85 A HA 0.456 4.765 4.320 -0.018 0.000 0.224 85 A C 1.640 179.226 177.584 0.003 0.000 1.227 85 A CA 1.090 53.144 52.037 0.028 0.000 0.885 85 A CB -0.503 18.526 19.000 0.048 0.000 0.933 85 A HN 1.944 nan 8.150 nan 0.000 0.506 86 G N -1.021 107.758 108.800 -0.036 0.000 2.143 86 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.249 86 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.249 86 G C -0.164 174.721 174.900 -0.025 0.000 0.981 86 G CA 0.572 45.630 45.100 -0.070 0.000 0.665 86 G HN 0.852 nan 8.290 nan 0.000 0.528 87 D N -3.454 116.941 120.400 -0.009 0.000 2.926 87 D HA 0.566 5.195 4.640 -0.018 0.000 0.282 87 D C 0.869 177.176 176.300 0.012 0.000 1.201 87 D CA 1.571 55.572 54.000 0.003 0.000 0.735 87 D CB 0.122 40.932 40.800 0.017 0.000 1.257 87 D HN 1.377 nan 8.370 nan 0.000 0.428 88 G N -0.580 108.228 108.800 0.014 0.000 2.284 88 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.201 88 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.201 88 G C 1.176 176.087 174.900 0.018 0.000 0.998 88 G CA 0.831 45.947 45.100 0.026 0.000 0.651 88 G HN 0.578 nan 8.290 nan 0.000 0.489 89 T N 1.391 115.943 114.554 -0.004 0.000 2.635 89 T HA -0.144 4.195 4.350 -0.018 0.000 0.267 89 T C 2.503 177.201 174.700 -0.005 0.000 1.040 89 T CA 2.604 64.694 62.100 -0.017 0.000 1.156 89 T CB -0.567 68.281 68.868 -0.033 0.000 0.863 89 T HN 0.448 nan 8.240 nan 0.000 0.430 90 T N 1.760 116.313 114.554 -0.001 0.000 2.746 90 T HA -0.102 4.237 4.350 -0.018 0.000 0.267 90 T C 2.283 176.988 174.700 0.009 0.000 1.039 90 T CA 1.681 63.783 62.100 0.002 0.000 1.142 90 T CB -0.667 68.203 68.868 0.002 0.000 0.866 90 T HN 0.473 nan 8.240 nan 0.000 0.444 91 T N 2.123 116.685 114.554 0.014 0.000 2.746 91 T HA -0.001 4.338 4.350 -0.018 0.000 0.267 91 T C 2.437 177.153 174.700 0.027 0.000 1.039 91 T CA 1.052 63.163 62.100 0.020 0.000 1.142 91 T CB -0.567 68.316 68.868 0.023 0.000 0.866 91 T HN 0.422 nan 8.240 nan 0.000 0.444 92 A N 1.595 124.435 122.820 0.033 0.000 1.940 92 A HA -0.140 4.169 4.320 -0.018 0.000 0.219 92 A C 2.561 180.165 177.584 0.033 0.000 1.176 92 A CA 2.065 54.130 52.037 0.047 0.000 0.631 92 A CB -1.292 17.742 19.000 0.057 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.446 93 T N -0.465 114.100 114.554 0.018 0.000 2.777 93 T HA -0.089 4.250 4.350 -0.018 0.000 0.266 93 T C 1.894 176.603 174.700 0.014 0.000 1.040 93 T CA 1.493 63.601 62.100 0.013 0.000 1.141 93 T CB -0.401 68.470 68.868 0.004 0.000 0.868 93 T HN 0.164 nan 8.240 nan 0.000 0.444 94 V N 1.597 121.520 119.914 0.014 0.000 2.295 94 V HA -0.122 3.987 4.120 -0.018 0.000 0.246 94 V C 2.492 178.595 176.094 0.015 0.000 1.049 94 V CA 1.487 63.795 62.300 0.012 0.000 1.024 94 V CB -0.723 31.107 31.823 0.011 0.000 0.648 94 V HN 0.412 nan 8.190 nan 0.000 0.447 95 L N 0.027 121.262 121.223 0.020 0.000 1.994 95 L HA -0.157 4.172 4.340 -0.018 0.000 0.208 95 L C 2.813 179.697 176.870 0.022 0.000 1.071 95 L CA 1.639 56.492 54.840 0.021 0.000 0.745 95 L CB -0.936 41.139 42.059 0.027 0.000 0.892 95 L HN 0.350 nan 8.230 nan 0.000 0.431 96 A N -0.248 122.588 122.820 0.027 0.000 1.884 96 A HA -0.357 3.952 4.320 -0.018 0.000 0.219 96 A C 2.274 179.870 177.584 0.020 0.000 1.197 96 A CA 2.361 54.414 52.037 0.027 0.000 0.637 96 A CB -0.848 18.170 19.000 0.030 0.000 0.827 96 A HN 0.553 nan 8.150 nan 0.000 0.450 97 Q N -0.666 119.144 119.800 0.017 0.000 2.096 97 Q HA -0.162 4.167 4.340 -0.018 0.000 0.204 97 Q C 2.178 178.185 176.000 0.012 0.000 0.982 97 Q CA 1.933 57.744 55.803 0.013 0.000 0.850 97 Q CB -0.379 28.365 28.738 0.011 0.000 0.901 97 Q HN 0.618 nan 8.270 nan 0.000 0.422 98 A N 0.836 123.663 122.820 0.012 0.000 1.858 98 A HA -0.157 4.153 4.320 -0.018 0.000 0.216 98 A C 2.017 179.608 177.584 0.011 0.000 1.190 98 A CA 1.492 53.535 52.037 0.011 0.000 0.617 98 A CB -0.693 18.314 19.000 0.010 0.000 0.827 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 I N -0.413 120.165 120.570 0.014 0.000 2.226 99 I HA -0.242 3.918 4.170 -0.018 0.000 0.245 99 I C 2.279 178.404 176.117 0.013 0.000 1.100 99 I CA 1.277 62.585 61.300 0.013 0.000 1.374 99 I CB -0.363 37.646 38.000 0.016 0.000 1.057 99 I HN 0.289 nan 8.210 nan 0.000 0.413 100 I N 0.326 120.905 120.570 0.015 0.000 2.252 100 I HA -0.247 3.913 4.170 -0.018 0.000 0.245 100 I C 2.555 178.678 176.117 0.011 0.000 1.102 100 I CA 1.417 62.726 61.300 0.014 0.000 1.385 100 I CB -0.540 37.469 38.000 0.016 0.000 1.064 100 I HN 0.224 nan 8.210 nan 0.000 0.414 101 T N 0.209 114.769 114.554 0.010 0.000 2.674 101 T HA -0.154 4.186 4.350 -0.018 0.000 0.265 101 T C 1.805 176.509 174.700 0.007 0.000 1.039 101 T CA 1.288 63.393 62.100 0.008 0.000 1.150 101 T CB -0.143 68.729 68.868 0.007 0.000 0.864 101 T HN 0.285 nan 8.240 nan 0.000 0.427 102 E N 0.537 120.741 120.200 0.007 0.000 2.158 102 E HA 0.057 4.396 4.350 -0.018 0.000 0.191 102 E C 2.511 179.115 176.600 0.007 0.000 0.982 102 E CA 0.708 57.112 56.400 0.006 0.000 0.823 102 E CB -0.683 29.020 29.700 0.006 0.000 0.766 102 E HN 0.551 nan 8.360 nan 0.000 0.468 103 G N 1.736 110.541 108.800 0.008 0.000 2.433 103 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.216 103 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.216 103 G C 1.710 176.615 174.900 0.008 0.000 1.186 103 G CA 0.513 45.618 45.100 0.009 0.000 0.779 103 G HN 0.178 nan 8.290 nan 0.000 0.543 104 L N 0.024 121.252 121.223 0.008 0.000 2.131 104 L HA -0.071 4.258 4.340 -0.018 0.000 0.210 104 L C 2.928 179.801 176.870 0.005 0.000 1.092 104 L CA 1.124 55.968 54.840 0.007 0.000 0.759 104 L CB -0.328 41.735 42.059 0.007 0.000 0.903 104 L HN 0.224 nan 8.230 nan 0.000 0.435 105 K N 0.291 120.694 120.400 0.005 0.000 2.057 105 K HA -0.137 4.173 4.320 -0.018 0.000 0.207 105 K C 2.300 178.902 176.600 0.004 0.000 1.049 105 K CA 1.417 57.707 56.287 0.004 0.000 0.931 105 K CB -0.258 32.244 32.500 0.004 0.000 0.714 105 K HN 0.278 nan 8.250 nan 0.000 0.440 106 A N 1.054 123.876 122.820 0.005 0.000 1.898 106 A HA -0.107 4.202 4.320 -0.018 0.000 0.216 106 A C 2.389 179.976 177.584 0.005 0.000 1.181 106 A CA 1.257 53.297 52.037 0.004 0.000 0.620 106 A CB -0.653 18.350 19.000 0.005 0.000 0.819 106 A HN 0.063 nan 8.150 nan 0.000 0.442 107 V N -0.065 119.852 119.914 0.006 0.000 2.287 107 V HA -0.283 3.826 4.120 -0.018 0.000 0.248 107 V C 3.028 179.125 176.094 0.005 0.000 1.053 107 V CA 2.067 64.371 62.300 0.007 0.000 1.027 107 V CB -1.131 30.697 31.823 0.008 0.000 0.646 107 V HN 0.610 nan 8.190 nan 0.000 0.447 108 A N -0.402 122.420 122.820 0.004 0.000 2.070 108 A HA 0.030 4.339 4.320 -0.018 0.000 0.220 108 A C 2.181 179.766 177.584 0.002 0.000 1.159 108 A CA 1.574 53.613 52.037 0.003 0.000 0.656 108 A CB -0.501 18.500 19.000 0.002 0.000 0.800 108 A HN 0.600 nan 8.150 nan 0.000 0.453 109 A N -1.855 120.966 122.820 0.002 0.000 2.238 109 A HA 0.416 4.725 4.320 -0.018 0.000 0.208 109 A C 1.700 179.285 177.584 0.002 0.000 1.177 109 A CA 1.177 53.215 52.037 0.002 0.000 0.804 109 A CB -0.750 18.251 19.000 0.002 0.000 0.823 109 A HN 1.785 nan 8.150 nan 0.000 0.482 110 G N -1.823 106.979 108.800 0.002 0.000 2.159 110 G HA2 -0.213 3.737 3.960 -0.018 0.000 0.227 110 G HA3 -0.213 3.737 3.960 -0.018 0.000 0.227 110 G C 0.164 175.065 174.900 0.003 0.000 0.986 110 G CA 0.171 45.272 45.100 0.002 0.000 0.651 110 G HN 0.360 nan 8.290 nan 0.000 0.523 111 M N 0.733 120.335 119.600 0.003 0.000 2.241 111 M HA 0.248 4.718 4.480 -0.018 0.000 0.335 111 M C 0.723 177.026 176.300 0.005 0.000 1.122 111 M CA -0.529 54.773 55.300 0.004 0.000 1.164 111 M CB 0.466 33.068 32.600 0.004 0.000 1.459 111 M HN 0.164 nan 8.290 nan 0.000 0.461 112 N N 2.741 121.444 118.700 0.005 0.000 2.416 112 N HA 0.085 4.814 4.740 -0.018 0.000 0.265 112 N C -2.135 173.379 175.510 0.007 0.000 1.195 112 N CA -1.303 51.751 53.050 0.006 0.000 0.943 112 N CB 1.048 39.538 38.487 0.005 0.000 1.115 112 N HN 0.275 nan 8.380 nan 0.000 0.481 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C 1.630 178.937 177.300 0.011 0.000 1.157 113 P CA 1.534 64.640 63.100 0.011 0.000 0.880 113 P CB 0.207 31.915 31.700 0.014 0.000 0.791 114 M N -1.215 118.392 119.600 0.010 0.000 2.159 114 M HA -0.118 4.351 4.480 -0.018 0.000 0.263 114 M C 1.504 177.808 176.300 0.007 0.000 1.063 114 M CA 1.598 56.904 55.300 0.009 0.000 1.110 114 M CB -1.725 30.880 32.600 0.009 0.000 1.374 114 M HN -0.026 nan 8.290 nan 0.000 0.411 115 D N 0.406 120.810 120.400 0.007 0.000 2.084 115 D HA -0.076 4.553 4.640 -0.018 0.000 0.196 115 D C 2.160 178.463 176.300 0.005 0.000 0.985 115 D CA 0.877 54.880 54.000 0.005 0.000 0.826 115 D CB -0.167 40.636 40.800 0.005 0.000 0.978 115 D HN 0.123 nan 8.370 nan 0.000 0.456 116 L N 1.422 122.649 121.223 0.006 0.000 2.051 116 L HA -0.192 4.137 4.340 -0.018 0.000 0.214 116 L C 2.246 179.120 176.870 0.007 0.000 1.076 116 L CA 1.610 56.454 54.840 0.006 0.000 0.758 116 L CB -0.760 41.304 42.059 0.007 0.000 0.890 116 L HN 0.034 nan 8.230 nan 0.000 0.433 117 K N -0.739 119.665 120.400 0.008 0.000 2.097 117 K HA -0.196 4.113 4.320 -0.018 0.000 0.205 117 K C 2.355 178.959 176.600 0.005 0.000 1.050 117 K CA 1.133 57.424 56.287 0.008 0.000 0.938 117 K CB -0.011 32.494 32.500 0.009 0.000 0.718 117 K HN 0.137 nan 8.250 nan 0.000 0.442 118 R N -0.101 120.401 120.500 0.005 0.000 2.081 118 R HA -0.098 4.231 4.340 -0.018 0.000 0.235 118 R C 2.283 178.584 176.300 0.002 0.000 1.131 118 R CA 1.706 57.808 56.100 0.003 0.000 0.960 118 R CB -0.523 29.779 30.300 0.003 0.000 0.856 118 R HN 0.382 nan 8.270 nan 0.000 0.436 119 G N 0.892 109.694 108.800 0.003 0.000 2.421 119 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.216 119 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.216 119 G C 1.451 176.352 174.900 0.003 0.000 1.171 119 G CA 0.931 46.033 45.100 0.003 0.000 0.775 119 G HN 0.266 nan 8.290 nan 0.000 0.543 120 I N 1.048 121.620 120.570 0.004 0.000 2.163 120 I HA -0.168 3.992 4.170 -0.018 0.000 0.243 120 I C 2.286 178.404 176.117 0.001 0.000 1.085 120 I CA 1.338 62.640 61.300 0.004 0.000 1.347 120 I CB -0.184 37.820 38.000 0.006 0.000 1.044 120 I HN 0.059 nan 8.210 nan 0.000 0.408 121 D N 0.602 121.002 120.400 -0.000 0.000 2.144 121 D HA -0.195 4.434 4.640 -0.018 0.000 0.199 121 D C 2.057 178.354 176.300 -0.006 0.000 0.984 121 D CA 1.093 55.091 54.000 -0.005 0.000 0.834 121 D CB -0.176 40.621 40.800 -0.004 0.000 0.955 121 D HN 0.294 nan 8.370 nan 0.000 0.465 122 K N 0.677 121.075 120.400 -0.003 0.000 2.001 122 K HA -0.080 4.230 4.320 -0.018 0.000 0.208 122 K C 2.078 178.676 176.600 -0.002 0.000 1.048 122 K CA 1.243 57.528 56.287 -0.003 0.000 0.932 122 K CB -0.101 32.399 32.500 -0.001 0.000 0.715 122 K HN 0.002 nan 8.250 nan 0.000 0.437 123 A N 0.750 123.570 122.820 -0.001 0.000 1.948 123 A HA -0.158 4.151 4.320 -0.018 0.000 0.220 123 A C 2.224 179.808 177.584 -0.002 0.000 1.177 123 A CA 1.949 53.986 52.037 0.001 0.000 0.636 123 A CB -0.744 18.258 19.000 0.003 0.000 0.815 123 A HN 0.221 nan 8.150 nan 0.000 0.449 124 V N -0.630 119.281 119.914 -0.005 0.000 2.427 124 V HA -0.189 3.921 4.120 -0.018 0.000 0.248 124 V C 2.693 178.780 176.094 -0.013 0.000 1.051 124 V CA 2.316 64.610 62.300 -0.009 0.000 1.048 124 V CB -1.144 30.670 31.823 -0.015 0.000 0.666 124 V HN 0.618 nan 8.190 nan 0.000 0.456 125 T N 0.276 114.822 114.554 -0.012 0.000 2.674 125 T HA -0.164 4.176 4.350 -0.018 0.000 0.265 125 T C 1.975 176.670 174.700 -0.008 0.000 1.039 125 T CA 1.808 63.900 62.100 -0.013 0.000 1.150 125 T CB -0.239 68.623 68.868 -0.011 0.000 0.864 125 T HN 0.292 nan 8.240 nan 0.000 0.427 126 V N 1.906 121.817 119.914 -0.004 0.000 2.295 126 V HA -0.165 3.944 4.120 -0.018 0.000 0.246 126 V C 2.930 179.024 176.094 -0.000 0.000 1.049 126 V CA 1.686 63.985 62.300 -0.001 0.000 1.024 126 V CB -1.350 30.474 31.823 0.001 0.000 0.648 126 V HN 0.530 nan 8.190 nan 0.000 0.447 127 A N -0.078 122.742 122.820 -0.000 0.000 1.908 127 A HA -0.184 4.125 4.320 -0.018 0.000 0.218 127 A C 2.387 179.971 177.584 0.000 0.000 1.181 127 A CA 2.213 54.252 52.037 0.002 0.000 0.627 127 A CB -0.770 18.232 19.000 0.003 0.000 0.818 127 A HN 0.357 nan 8.150 nan 0.000 0.445 128 V N 0.039 119.950 119.914 -0.005 0.000 2.490 128 V HA -0.263 3.846 4.120 -0.018 0.000 0.250 128 V C 2.349 178.441 176.094 -0.004 0.000 1.061 128 V CA 2.232 64.527 62.300 -0.008 0.000 1.064 128 V CB -0.847 30.965 31.823 -0.018 0.000 0.670 128 V HN 0.655 nan 8.190 nan 0.000 0.461 129 E N -0.338 119.861 120.200 -0.003 0.000 2.072 129 E HA -0.192 4.147 4.350 -0.018 0.000 0.191 129 E C 2.327 178.930 176.600 0.004 0.000 0.985 129 E CA 1.147 57.547 56.400 0.000 0.000 0.801 129 E CB -0.133 29.568 29.700 0.000 0.000 0.750 129 E HN 0.568 nan 8.360 nan 0.000 0.452 130 E N 0.797 121.001 120.200 0.005 0.000 2.077 130 E HA -0.172 4.167 4.350 -0.018 0.000 0.193 130 E C 2.290 178.896 176.600 0.011 0.000 0.989 130 E CA 0.771 57.176 56.400 0.009 0.000 0.800 130 E CB -0.178 29.529 29.700 0.011 0.000 0.746 130 E HN 0.322 nan 8.360 nan 0.000 0.452 131 L N 0.586 121.815 121.223 0.009 0.000 2.083 131 L HA -0.176 4.153 4.340 -0.018 0.000 0.209 131 L C 2.641 179.517 176.870 0.010 0.000 1.083 131 L CA 1.139 55.986 54.840 0.011 0.000 0.752 131 L CB -0.299 41.765 42.059 0.009 0.000 0.899 131 L HN 0.058 nan 8.230 nan 0.000 0.433 132 K N -0.069 120.335 120.400 0.007 0.000 2.097 132 K HA -0.169 4.140 4.320 -0.018 0.000 0.206 132 K C 2.109 178.715 176.600 0.009 0.000 1.049 132 K CA 1.323 57.614 56.287 0.007 0.000 0.933 132 K CB -0.069 32.434 32.500 0.004 0.000 0.717 132 K HN 0.302 nan 8.250 nan 0.000 0.442 133 A N 0.475 123.301 122.820 0.010 0.000 1.929 133 A HA -0.092 4.217 4.320 -0.018 0.000 0.216 133 A C 1.948 179.540 177.584 0.014 0.000 1.176 133 A CA 0.945 52.988 52.037 0.011 0.000 0.628 133 A CB -0.385 18.622 19.000 0.011 0.000 0.816 133 A HN 0.319 nan 8.150 nan 0.000 0.444 134 L N -0.158 121.075 121.223 0.016 0.000 2.376 134 L HA 0.082 4.411 4.340 -0.018 0.000 0.219 134 L C 1.419 178.300 176.870 0.019 0.000 1.133 134 L CA 0.797 55.649 54.840 0.020 0.000 0.816 134 L CB -0.281 41.791 42.059 0.023 0.000 0.933 134 L HN 0.292 nan 8.230 nan 0.000 0.449 135 S N -0.986 114.724 115.700 0.016 0.000 2.563 135 S HA 0.181 4.640 4.470 -0.018 0.000 0.284 135 S C -0.200 174.409 174.600 0.015 0.000 1.331 135 S CA -0.537 57.672 58.200 0.015 0.000 1.047 135 S CB 0.477 63.685 63.200 0.013 0.000 0.859 135 S HN 0.029 nan 8.310 nan 0.000 0.514 136 V N 7.961 127.884 119.914 0.015 0.000 2.384 136 V HA 0.434 4.543 4.120 -0.018 0.000 0.287 136 V C -1.839 174.263 176.094 0.012 0.000 1.020 136 V CA -1.775 60.534 62.300 0.014 0.000 0.850 136 V CB 1.471 33.302 31.823 0.015 0.000 0.987 136 V HN 0.819 nan 8.190 nan 0.000 0.436 137 P HA 0.068 nan 4.420 nan 0.000 0.270 137 P C -0.465 176.840 177.300 0.009 0.000 1.223 137 P CA -0.120 62.986 63.100 0.010 0.000 0.785 137 P CB 0.965 32.670 31.700 0.009 0.000 0.923 138 C N 2.522 121.827 119.300 0.009 0.000 3.164 138 C HA 0.443 4.892 4.460 -0.018 0.000 0.250 138 C C 1.264 176.258 174.990 0.007 0.000 1.151 138 C CA 0.307 59.330 59.018 0.008 0.000 1.449 138 C CB -1.218 26.527 27.740 0.009 0.000 1.825 138 C HN 0.654 nan 8.230 nan 0.000 0.478 139 S N 1.759 117.462 115.700 0.006 0.000 2.891 139 S HA 0.179 4.638 4.470 -0.018 0.000 0.247 139 S C 0.291 174.893 174.600 0.004 0.000 1.063 139 S CA 0.309 58.512 58.200 0.005 0.000 0.857 139 S CB -0.538 62.665 63.200 0.006 0.000 0.800 139 S HN 0.860 nan 8.310 nan 0.000 0.540 140 D N 2.247 122.649 120.400 0.004 0.000 2.423 140 D HA 0.126 4.755 4.640 -0.018 0.000 0.238 140 D C 0.401 176.702 176.300 0.002 0.000 1.142 140 D CA 0.134 54.135 54.000 0.002 0.000 0.884 140 D CB 0.890 41.692 40.800 0.003 0.000 1.199 140 D HN 0.179 nan 8.370 nan 0.000 0.438 141 S N 1.351 117.052 115.700 0.000 0.000 2.440 141 S HA -0.179 4.280 4.470 -0.018 0.000 0.238 141 S C 1.516 176.115 174.600 -0.001 0.000 1.010 141 S CA 1.144 59.343 58.200 -0.001 0.000 0.972 141 S CB -0.091 63.108 63.200 -0.002 0.000 0.774 141 S HN 0.438 nan 8.310 nan 0.000 0.501 142 K N 2.042 122.442 120.400 -0.000 0.000 2.025 142 K HA 0.171 4.481 4.320 -0.018 0.000 0.207 142 K C 2.246 178.846 176.600 0.000 0.000 1.049 142 K CA 1.215 57.502 56.287 -0.000 0.000 0.933 142 K CB -0.843 31.658 32.500 0.001 0.000 0.714 142 K HN 0.295 nan 8.250 nan 0.000 0.438 143 A N 0.970 123.791 122.820 0.002 0.000 1.877 143 A HA -0.124 4.185 4.320 -0.018 0.000 0.216 143 A C 2.240 179.825 177.584 0.002 0.000 1.186 143 A CA 1.454 53.492 52.037 0.003 0.000 0.620 143 A CB -0.766 18.236 19.000 0.004 0.000 0.822 143 A HN 0.207 nan 8.150 nan 0.000 0.443 144 I N -0.165 120.405 120.570 0.001 0.000 2.194 144 I HA -0.356 3.803 4.170 -0.018 0.000 0.246 144 I C 2.959 179.074 176.117 -0.003 0.000 1.093 144 I CA 1.323 62.623 61.300 -0.000 0.000 1.355 144 I CB -0.392 37.607 38.000 -0.001 0.000 1.046 144 I HN 0.395 nan 8.210 nan 0.000 0.413 145 A N 0.031 122.849 122.820 -0.004 0.000 1.898 145 A HA -0.224 4.085 4.320 -0.018 0.000 0.216 145 A C 2.246 179.827 177.584 -0.005 0.000 1.181 145 A CA 1.334 53.368 52.037 -0.006 0.000 0.620 145 A CB -0.554 18.443 19.000 -0.005 0.000 0.819 145 A HN 0.467 nan 8.150 nan 0.000 0.442 146 Q N -0.403 119.395 119.800 -0.003 0.000 2.096 146 Q HA -0.134 4.195 4.340 -0.018 0.000 0.204 146 Q C 2.152 178.151 176.000 -0.002 0.000 0.982 146 Q CA 1.771 57.573 55.803 -0.002 0.000 0.850 146 Q CB -0.388 28.350 28.738 -0.000 0.000 0.901 146 Q HN 0.506 nan 8.270 nan 0.000 0.422 147 V N 0.423 120.336 119.914 -0.001 0.000 2.358 147 V HA -0.189 3.920 4.120 -0.018 0.000 0.246 147 V C 2.252 178.345 176.094 -0.002 0.000 1.047 147 V CA 1.927 64.228 62.300 0.001 0.000 1.035 147 V CB -1.228 30.598 31.823 0.004 0.000 0.658 147 V HN 0.526 nan 8.190 nan 0.000 0.452 148 G N 0.434 109.230 108.800 -0.006 0.000 2.446 148 G HA2 -0.333 3.616 3.960 -0.018 0.000 0.217 148 G HA3 -0.333 3.616 3.960 -0.018 0.000 0.217 148 G C 1.841 176.734 174.900 -0.012 0.000 1.168 148 G CA 1.918 47.011 45.100 -0.011 0.000 0.771 148 G HN 0.567 nan 8.290 nan 0.000 0.551 149 T N -0.441 114.107 114.554 -0.010 0.000 2.821 149 T HA 0.024 4.363 4.350 -0.018 0.000 0.267 149 T C 2.408 177.103 174.700 -0.009 0.000 1.046 149 T CA 1.062 63.156 62.100 -0.010 0.000 1.139 149 T CB -0.292 68.571 68.868 -0.009 0.000 0.871 149 T HN 0.244 nan 8.240 nan 0.000 0.454 150 I N 1.657 122.223 120.570 -0.007 0.000 2.163 150 I HA -0.192 3.967 4.170 -0.018 0.000 0.243 150 I C 2.898 179.012 176.117 -0.006 0.000 1.085 150 I CA 1.599 62.896 61.300 -0.006 0.000 1.347 150 I CB -0.491 37.506 38.000 -0.004 0.000 1.044 150 I HN 0.327 nan 8.210 nan 0.000 0.408 151 S N 0.681 116.379 115.700 -0.004 0.000 2.402 151 S HA -0.025 4.434 4.470 -0.018 0.000 0.229 151 S C 1.720 176.316 174.600 -0.006 0.000 1.021 151 S CA 1.046 59.244 58.200 -0.003 0.000 0.974 151 S CB -0.203 62.997 63.200 -0.000 0.000 0.800 151 S HN 0.514 nan 8.310 nan 0.000 0.484 152 A N 1.584 124.398 122.820 -0.010 0.000 2.503 152 A HA 0.284 4.593 4.320 -0.018 0.000 0.263 152 A C 0.652 178.230 177.584 -0.011 0.000 1.360 152 A CA -0.327 51.703 52.037 -0.012 0.000 0.969 152 A CB -0.678 18.312 19.000 -0.016 0.000 1.000 152 A HN 0.371 nan 8.150 nan 0.000 0.530 153 N N 0.135 118.829 118.700 -0.009 0.000 2.738 153 N HA -0.194 4.535 4.740 -0.018 0.000 0.249 153 N C 0.062 175.566 175.510 -0.011 0.000 1.047 153 N CA 1.128 54.172 53.050 -0.010 0.000 0.707 153 N CB -1.580 36.902 38.487 -0.009 0.000 0.937 153 N HN 0.591 nan 8.380 nan 0.000 0.545 154 S N -1.198 114.496 115.700 -0.010 0.000 3.748 154 S HA -0.210 4.249 4.470 -0.018 0.000 0.329 154 S C -0.371 174.223 174.600 -0.010 0.000 1.104 154 S CA 0.879 59.072 58.200 -0.010 0.000 0.954 154 S CB -0.817 62.376 63.200 -0.011 0.000 0.910 154 S HN 0.677 nan 8.310 nan 0.000 0.494 155 D N 1.379 121.772 120.400 -0.010 0.000 2.411 155 D HA 0.349 4.979 4.640 -0.018 0.000 0.225 155 D C 1.169 177.463 176.300 -0.011 0.000 1.156 155 D CA -0.358 53.635 54.000 -0.011 0.000 0.874 155 D CB 0.914 41.707 40.800 -0.012 0.000 1.034 155 D HN 0.546 nan 8.370 nan 0.000 0.502 156 E N 1.629 121.824 120.200 -0.009 0.000 2.160 156 E HA -0.220 4.119 4.350 -0.018 0.000 0.195 156 E C 1.183 177.777 176.600 -0.010 0.000 0.991 156 E CA 1.716 58.111 56.400 -0.009 0.000 0.810 156 E CB -0.363 29.333 29.700 -0.007 0.000 0.742 156 E HN 0.335 nan 8.360 nan 0.000 0.466 157 T N 0.251 114.798 114.554 -0.010 0.000 2.777 157 T HA -0.094 4.245 4.350 -0.018 0.000 0.266 157 T C 1.970 176.661 174.700 -0.014 0.000 1.040 157 T CA 1.351 63.444 62.100 -0.012 0.000 1.141 157 T CB -0.397 68.464 68.868 -0.011 0.000 0.868 157 T HN 0.069 nan 8.240 nan 0.000 0.444 158 V N 1.594 121.498 119.914 -0.016 0.000 2.343 158 V HA -0.085 4.024 4.120 -0.018 0.000 0.247 158 V C 2.914 178.996 176.094 -0.020 0.000 1.051 158 V CA 1.944 64.232 62.300 -0.020 0.000 1.036 158 V CB -1.416 30.394 31.823 -0.022 0.000 0.654 158 V HN 0.602 nan 8.190 nan 0.000 0.451 159 G N -0.325 108.465 108.800 -0.016 0.000 2.440 159 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.218 159 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.218 159 G C 1.671 176.563 174.900 -0.014 0.000 1.154 159 G CA 1.043 46.134 45.100 -0.014 0.000 0.767 159 G HN 0.463 nan 8.290 nan 0.000 0.552 160 K N -0.217 120.176 120.400 -0.012 0.000 2.009 160 K HA 0.035 4.345 4.320 -0.018 0.000 0.210 160 K C 2.538 179.130 176.600 -0.013 0.000 1.049 160 K CA 0.933 57.214 56.287 -0.011 0.000 0.929 160 K CB -0.352 32.142 32.500 -0.010 0.000 0.714 160 K HN 0.248 nan 8.250 nan 0.000 0.440 161 L N 0.885 122.099 121.223 -0.016 0.000 1.990 161 L HA -0.272 4.058 4.340 -0.018 0.000 0.213 161 L C 2.313 179.170 176.870 -0.021 0.000 1.072 161 L CA 1.013 55.841 54.840 -0.019 0.000 0.755 161 L CB -0.559 41.486 42.059 -0.023 0.000 0.889 161 L HN 0.215 nan 8.230 nan 0.000 0.432 162 I N 0.205 120.760 120.570 -0.024 0.000 2.099 162 I HA -0.308 3.851 4.170 -0.018 0.000 0.239 162 I C 2.884 178.990 176.117 -0.018 0.000 1.066 162 I CA 1.868 63.152 61.300 -0.026 0.000 1.324 162 I CB -1.805 36.178 38.000 -0.028 0.000 1.037 162 I HN 0.228 nan 8.210 nan 0.000 0.401 163 A N 0.454 123.266 122.820 -0.014 0.000 1.908 163 A HA -0.236 4.073 4.320 -0.018 0.000 0.218 163 A C 2.280 179.859 177.584 -0.009 0.000 1.181 163 A CA 1.916 53.947 52.037 -0.009 0.000 0.627 163 A CB -0.729 18.266 19.000 -0.008 0.000 0.818 163 A HN 0.543 nan 8.150 nan 0.000 0.445 164 E N -0.428 119.766 120.200 -0.010 0.000 2.051 164 E HA -0.092 4.247 4.350 -0.018 0.000 0.192 164 E C 2.387 178.981 176.600 -0.010 0.000 0.991 164 E CA 0.946 57.341 56.400 -0.009 0.000 0.799 164 E CB -0.306 29.388 29.700 -0.010 0.000 0.748 164 E HN 0.622 nan 8.360 nan 0.000 0.449 165 A N 1.095 123.907 122.820 -0.013 0.000 1.877 165 A HA -0.202 4.107 4.320 -0.018 0.000 0.216 165 A C 2.160 179.738 177.584 -0.010 0.000 1.186 165 A CA 1.427 53.456 52.037 -0.013 0.000 0.620 165 A CB -0.483 18.506 19.000 -0.018 0.000 0.822 165 A HN 0.165 nan 8.150 nan 0.000 0.443 166 M N -0.845 118.749 119.600 -0.010 0.000 2.159 166 M HA -0.186 4.283 4.480 -0.018 0.000 0.263 166 M C 1.891 178.188 176.300 -0.004 0.000 1.063 166 M CA 2.177 57.474 55.300 -0.006 0.000 1.110 166 M CB -0.274 32.323 32.600 -0.005 0.000 1.374 166 M HN 0.640 nan 8.290 nan 0.000 0.411 167 D N -0.116 120.282 120.400 -0.005 0.000 2.144 167 D HA -0.187 4.442 4.640 -0.018 0.000 0.200 167 D C 1.843 178.141 176.300 -0.003 0.000 0.978 167 D CA 1.196 55.194 54.000 -0.003 0.000 0.833 167 D CB 0.068 40.866 40.800 -0.004 0.000 0.961 167 D HN 0.142 nan 8.370 nan 0.000 0.470 168 K N -0.882 119.515 120.400 -0.005 0.000 2.486 168 K HA 0.084 4.393 4.320 -0.018 0.000 0.194 168 K C 0.683 177.281 176.600 -0.003 0.000 1.033 168 K CA 0.270 56.554 56.287 -0.004 0.000 1.004 168 K CB 0.476 32.973 32.500 -0.006 0.000 0.798 168 K HN 0.093 nan 8.250 nan 0.000 0.495 169 V N -0.725 119.187 119.914 -0.003 0.000 3.509 169 V HA 0.258 4.367 4.120 -0.018 0.000 0.286 169 V C -0.521 175.573 176.094 0.000 0.000 1.618 169 V CA 0.442 62.741 62.300 -0.002 0.000 1.088 169 V CB 0.863 32.685 31.823 -0.002 0.000 0.909 169 V HN 0.430 nan 8.190 nan 0.000 0.429 170 G N 1.032 109.832 108.800 -0.000 0.000 2.719 170 G HA2 -0.163 3.786 3.960 -0.018 0.000 0.686 170 G HA3 -0.163 3.786 3.960 -0.018 0.000 0.686 170 G C 0.046 174.948 174.900 0.003 0.000 1.201 170 G CA 0.066 45.167 45.100 0.002 0.000 0.768 170 G HN 0.260 nan 8.290 nan 0.000 0.629 171 K N 0.040 120.442 120.400 0.004 0.000 2.283 171 K HA -0.029 4.280 4.320 -0.018 0.000 0.202 171 K C 1.242 177.847 176.600 0.009 0.000 1.048 171 K CA 1.417 57.707 56.287 0.005 0.000 0.948 171 K CB 0.100 32.604 32.500 0.006 0.000 0.742 171 K HN 0.502 nan 8.250 nan 0.000 0.458 172 E N 0.321 120.526 120.200 0.009 0.000 2.558 172 E HA 0.101 4.440 4.350 -0.018 0.000 0.205 172 E C 0.474 177.080 176.600 0.011 0.000 1.006 172 E CA -0.073 56.334 56.400 0.012 0.000 0.961 172 E CB 0.911 30.618 29.700 0.012 0.000 1.044 172 E HN 0.203 nan 8.360 nan 0.000 0.465 173 G N 0.715 109.520 108.800 0.008 0.000 2.562 173 G HA2 0.269 4.218 3.960 -0.018 0.000 0.275 173 G HA3 0.269 4.218 3.960 -0.018 0.000 0.275 173 G C -0.314 174.591 174.900 0.008 0.000 1.196 173 G CA -0.454 44.651 45.100 0.007 0.000 0.908 173 G HN 0.087 nan 8.290 nan 0.000 0.524 174 V N 1.152 121.071 119.914 0.007 0.000 2.432 174 V HA 0.589 4.698 4.120 -0.018 0.000 0.271 174 V C -0.255 175.839 176.094 -0.000 0.000 1.046 174 V CA -0.493 61.810 62.300 0.005 0.000 0.945 174 V CB 0.029 31.855 31.823 0.004 0.000 0.992 174 V HN 0.434 nan 8.190 nan 0.000 0.471 175 I N 6.579 127.148 120.570 -0.002 0.000 2.498 175 I HA 0.529 4.688 4.170 -0.018 0.000 0.290 175 I C 0.153 176.260 176.117 -0.017 0.000 1.032 175 I CA -0.403 60.889 61.300 -0.012 0.000 1.073 175 I CB 2.439 40.427 38.000 -0.020 0.000 1.251 175 I HN 0.753 nan 8.210 nan 0.000 0.426 176 T N 2.508 117.050 114.554 -0.020 0.000 2.942 176 T HA 0.794 5.133 4.350 -0.018 0.000 0.289 176 T C -0.667 174.015 174.700 -0.030 0.000 1.044 176 T CA -0.775 61.312 62.100 -0.021 0.000 1.023 176 T CB 2.129 70.988 68.868 -0.015 0.000 1.123 176 T HN 0.204 nan 8.240 nan 0.000 0.512 177 V N 1.494 121.388 119.914 -0.032 0.000 2.540 177 V HA 0.595 4.704 4.120 -0.018 0.000 0.302 177 V C -0.351 175.729 176.094 -0.023 0.000 1.035 177 V CA -0.700 61.579 62.300 -0.035 0.000 0.873 177 V CB 1.433 33.225 31.823 -0.051 0.000 0.992 177 V HN 1.020 nan 8.190 nan 0.000 0.428 178 E N 1.598 121.785 120.200 -0.021 0.000 2.423 178 E HA 0.425 4.765 4.350 -0.018 0.000 0.269 178 E C -1.514 175.077 176.600 -0.015 0.000 0.948 178 E CA -1.079 55.311 56.400 -0.016 0.000 0.802 178 E CB 1.766 31.457 29.700 -0.015 0.000 1.339 178 E HN 0.579 nan 8.360 nan 0.000 0.445 179 D N 0.707 121.099 120.400 -0.013 0.000 2.414 179 D HA 0.196 4.825 4.640 -0.018 0.000 0.242 179 D C 0.065 176.358 176.300 -0.012 0.000 1.129 179 D CA 0.283 54.276 54.000 -0.011 0.000 0.885 179 D CB 1.053 41.848 40.800 -0.009 0.000 1.198 179 D HN 0.483 nan 8.370 nan 0.000 0.437 180 G N -0.358 108.435 108.800 -0.011 0.000 2.537 180 G HA2 0.294 4.243 3.960 -0.018 0.000 0.273 180 G HA3 0.294 4.243 3.960 -0.018 0.000 0.273 180 G C 0.913 175.807 174.900 -0.009 0.000 1.189 180 G CA -0.360 44.734 45.100 -0.011 0.000 0.881 180 G HN 0.444 nan 8.290 nan 0.000 0.535 181 T N -2.444 112.105 114.554 -0.009 0.000 3.060 181 T HA 0.489 4.828 4.350 -0.018 0.000 0.249 181 T C 1.092 175.788 174.700 -0.007 0.000 1.079 181 T CA 0.687 62.783 62.100 -0.008 0.000 1.013 181 T CB 0.337 69.200 68.868 -0.008 0.000 0.975 181 T HN 1.166 nan 8.240 nan 0.000 0.518 182 G N 0.772 109.568 108.800 -0.007 0.000 2.619 182 G HA2 0.407 4.357 3.960 -0.018 0.000 0.146 182 G HA3 0.407 4.357 3.960 -0.018 0.000 0.146 182 G C -0.187 174.709 174.900 -0.007 0.000 1.192 182 G CA -0.125 44.972 45.100 -0.006 0.000 1.063 182 G HN 0.124 nan 8.290 nan 0.000 0.538 183 L N -0.000 121.219 121.223 -0.006 0.000 2.102 183 L HA 0.397 4.726 4.340 -0.018 0.000 0.202 183 L C 1.044 177.910 176.870 -0.007 0.000 1.076 183 L CA 1.191 56.028 54.840 -0.006 0.000 0.761 183 L CB -0.370 41.686 42.059 -0.006 0.000 0.921 183 L HN 0.344 nan 8.230 nan 0.000 0.444 184 Q N 1.531 121.327 119.800 -0.007 0.000 2.352 184 Q HA 0.101 4.430 4.340 -0.018 0.000 0.260 184 Q C -0.764 175.230 176.000 -0.009 0.000 0.976 184 Q CA 0.036 55.834 55.803 -0.008 0.000 0.881 184 Q CB 0.515 29.248 28.738 -0.007 0.000 1.235 184 Q HN 0.307 nan 8.270 nan 0.000 0.419 185 D N 1.736 122.130 120.400 -0.010 0.000 2.313 185 D HA 0.194 4.823 4.640 -0.018 0.000 0.247 185 D C -0.103 176.190 176.300 -0.011 0.000 1.094 185 D CA 0.025 54.019 54.000 -0.011 0.000 0.925 185 D CB 1.097 41.889 40.800 -0.013 0.000 1.188 185 D HN 0.256 nan 8.370 nan 0.000 0.430 186 E N 0.620 120.813 120.200 -0.012 0.000 2.312 186 E HA 0.565 4.904 4.350 -0.018 0.000 0.267 186 E C -0.964 175.629 176.600 -0.012 0.000 0.894 186 E CA -0.956 55.437 56.400 -0.011 0.000 0.773 186 E CB 2.730 32.423 29.700 -0.011 0.000 1.241 186 E HN 0.155 nan 8.360 nan 0.000 0.432 187 L N 2.347 123.563 121.223 -0.011 0.000 2.516 187 L HA 0.447 4.777 4.340 -0.018 0.000 0.267 187 L C -2.072 174.792 176.870 -0.010 0.000 0.957 187 L CA -0.324 54.509 54.840 -0.012 0.000 0.860 187 L CB 1.561 43.613 42.059 -0.012 0.000 1.265 187 L HN 0.490 nan 8.230 nan 0.000 0.403 188 D N 4.369 124.763 120.400 -0.010 0.000 2.966 188 D HA 0.303 4.932 4.640 -0.018 0.000 0.222 188 D C -0.896 175.399 176.300 -0.008 0.000 1.292 188 D CA -0.387 53.608 54.000 -0.009 0.000 0.907 188 D CB 1.915 42.710 40.800 -0.009 0.000 1.621 188 D HN 0.304 nan 8.370 nan 0.000 0.557 189 V N 1.396 121.306 119.914 -0.007 0.000 2.637 189 V HA 0.364 4.473 4.120 -0.018 0.000 0.296 189 V C 0.550 176.641 176.094 -0.005 0.000 1.046 189 V CA -0.372 61.925 62.300 -0.005 0.000 1.066 189 V CB 1.262 33.083 31.823 -0.004 0.000 0.968 189 V HN 0.571 nan 8.190 nan 0.000 0.483 190 V N 3.331 123.242 119.914 -0.004 0.000 3.160 190 V HA 0.545 4.654 4.120 -0.018 0.000 0.310 190 V C -0.487 175.606 176.094 -0.001 0.000 1.181 190 V CA -0.878 61.420 62.300 -0.004 0.000 1.047 190 V CB 2.483 34.303 31.823 -0.007 0.000 1.068 190 V HN 0.954 nan 8.190 nan 0.000 0.441 191 E N 1.456 121.656 120.200 -0.000 0.000 2.220 191 E HA 0.560 4.899 4.350 -0.018 0.000 0.272 191 E C 0.049 176.653 176.600 0.007 0.000 1.099 191 E CA 1.192 57.594 56.400 0.004 0.000 0.907 191 E CB 0.472 30.174 29.700 0.003 0.000 1.022 191 E HN 1.019 nan 8.360 nan 0.000 0.428 192 G N 2.705 111.513 108.800 0.012 0.000 2.619 192 G HA2 0.609 4.558 3.960 -0.018 0.000 0.305 192 G HA3 0.609 4.558 3.960 -0.018 0.000 0.305 192 G C -1.398 173.521 174.900 0.032 0.000 1.330 192 G CA -0.620 44.491 45.100 0.019 0.000 0.789 192 G HN 0.502 nan 8.290 nan 0.000 0.487 193 M N -0.405 119.222 119.600 0.044 0.000 2.790 193 M HA 0.591 5.060 4.480 -0.018 0.000 0.272 193 M C -2.446 173.896 176.300 0.070 0.000 1.168 193 M CA -0.649 54.695 55.300 0.073 0.000 0.829 193 M CB 2.364 35.033 32.600 0.115 0.000 1.675 193 M HN 0.755 nan 8.290 nan 0.000 0.505 194 Q N 3.051 122.903 119.800 0.087 0.000 2.284 194 Q HA 0.643 4.972 4.340 -0.018 0.000 0.269 194 Q C -2.288 173.778 176.000 0.110 0.000 1.026 194 Q CA -0.655 55.153 55.803 0.007 0.000 0.831 194 Q CB 2.097 30.816 28.738 -0.032 0.000 1.322 194 Q HN 0.593 nan 8.270 nan 0.000 0.419 195 F N 0.015 119.962 119.950 -0.006 0.000 2.588 195 F HA 0.541 5.057 4.527 -0.018 0.000 0.314 195 F C -0.579 175.216 175.800 -0.008 0.000 1.069 195 F CA -1.178 56.819 58.000 -0.005 0.000 0.931 195 F CB 1.233 40.232 39.000 -0.002 0.000 1.260 195 F HN 0.299 nan 8.300 nan 0.000 0.465 196 D N 3.704 124.210 120.400 0.178 0.000 2.545 196 D HA 0.171 4.800 4.640 -0.018 0.000 0.227 196 D C -0.301 176.070 176.300 0.119 0.000 1.150 196 D CA 0.287 54.333 54.000 0.076 0.000 1.046 196 D CB 0.026 40.867 40.800 0.067 0.000 1.098 196 D HN 0.332 nan 8.370 nan 0.000 0.502 197 R N 0.772 121.303 120.500 0.051 0.000 2.510 197 R HA 0.420 4.749 4.340 -0.018 0.000 0.287 197 R C 0.175 176.432 176.300 -0.072 0.000 1.084 197 R CA -0.659 55.492 56.100 0.086 0.000 0.934 197 R CB 1.979 32.490 30.300 0.352 0.000 1.201 197 R HN 0.274 nan 8.270 nan 0.000 0.431 198 G N 1.292 110.031 108.800 -0.101 0.000 2.557 198 G HA2 0.423 4.372 3.960 -0.018 0.000 0.302 198 G HA3 0.423 4.372 3.960 -0.018 0.000 0.302 198 G C -0.560 174.261 174.900 -0.132 0.000 1.311 198 G CA -0.488 44.458 45.100 -0.256 0.000 1.030 198 G HN 0.427 nan 8.290 nan 0.000 0.509 199 Y N -0.845 119.499 120.300 0.073 0.000 2.597 199 Y HA 0.317 4.856 4.550 -0.018 0.000 0.336 199 Y C 1.348 177.370 175.900 0.204 0.000 1.216 199 Y CA -1.113 57.078 58.100 0.151 0.000 1.463 199 Y CB 0.245 38.842 38.460 0.229 0.000 1.303 199 Y HN 0.215 nan 8.280 nan 0.000 0.576 200 L N 1.288 122.812 121.223 0.502 0.000 2.109 200 L HA -0.051 4.279 4.340 -0.018 0.000 0.207 200 L C 1.126 178.200 176.870 0.340 0.000 1.086 200 L CA 1.483 56.548 54.840 0.375 0.000 0.760 200 L CB -0.192 42.066 42.059 0.333 0.000 0.910 200 L HN 0.741 nan 8.230 nan 0.000 0.437 201 S N -1.500 114.417 115.700 0.362 0.000 2.502 201 S HA 0.363 4.823 4.470 -0.018 0.000 0.304 201 S C -2.020 172.521 174.600 -0.099 0.000 1.097 201 S CA -1.512 56.671 58.200 -0.028 0.000 1.045 201 S CB 1.682 64.551 63.200 -0.552 0.000 1.019 201 S HN -0.201 nan 8.310 nan 0.000 0.481 202 P HA -0.030 nan 4.420 nan 0.000 0.222 202 P C 0.157 177.253 177.300 -0.340 0.000 1.147 202 P CA 0.863 63.776 63.100 -0.312 0.000 0.790 202 P CB -0.053 31.630 31.700 -0.027 0.000 0.780 203 Y N -2.793 117.266 120.300 -0.403 0.000 2.619 203 Y HA 0.022 4.561 4.550 -0.018 0.000 0.308 203 Y C 1.388 177.092 175.900 -0.325 0.000 1.192 203 Y CA 0.291 58.181 58.100 -0.350 0.000 1.319 203 Y CB -1.196 37.058 38.460 -0.343 0.000 1.030 203 Y HN -0.029 nan 8.280 nan 0.000 0.517 204 F N -0.687 119.179 119.950 -0.139 0.000 2.776 204 F HA 0.119 4.636 4.527 -0.018 0.000 0.300 204 F C 0.962 176.662 175.800 -0.168 0.000 1.116 204 F CA -0.787 57.141 58.000 -0.121 0.000 1.375 204 F CB -0.174 38.775 39.000 -0.085 0.000 1.109 204 F HN -0.184 nan 8.300 nan 0.000 0.585 205 I N 1.452 121.949 120.570 -0.121 0.000 2.821 205 I HA -0.165 3.994 4.170 -0.018 0.000 0.294 205 I C 0.801 176.897 176.117 -0.035 0.000 1.210 205 I CA 0.448 61.680 61.300 -0.112 0.000 1.430 205 I CB -0.593 37.300 38.000 -0.179 0.000 1.356 205 I HN 0.130 nan 8.210 nan 0.000 0.563 206 N N 4.670 123.368 118.700 -0.003 0.000 2.681 206 N HA 0.187 4.916 4.740 -0.018 0.000 0.311 206 N C 0.960 176.461 175.510 -0.015 0.000 1.303 206 N CA -0.508 52.543 53.050 0.002 0.000 0.926 206 N CB 0.678 39.175 38.487 0.017 0.000 1.136 206 N HN 0.210 nan 8.380 nan 0.000 0.592 207 K N 0.321 120.714 120.400 -0.012 0.000 2.107 207 K HA -0.079 4.230 4.320 -0.018 0.000 0.211 207 K C -1.636 174.951 176.600 -0.021 0.000 1.049 207 K CA 1.247 57.521 56.287 -0.020 0.000 0.927 207 K CB -1.320 31.172 32.500 -0.013 0.000 0.714 207 K HN 0.569 nan 8.250 nan 0.000 0.452 208 P HA -0.041 nan 4.420 nan 0.000 0.259 208 P C -0.722 176.571 177.300 -0.013 0.000 1.211 208 P CA 0.408 63.506 63.100 -0.005 0.000 0.810 208 P CB 0.921 32.627 31.700 0.010 0.000 0.815 209 E N 1.286 121.472 120.200 -0.023 0.000 2.331 209 E HA -0.140 4.200 4.350 -0.018 0.000 0.199 209 E C 1.606 178.193 176.600 -0.022 0.000 1.008 209 E CA 1.501 57.880 56.400 -0.035 0.000 0.843 209 E CB -0.860 28.815 29.700 -0.042 0.000 0.761 209 E HN 0.545 nan 8.360 nan 0.000 0.507 210 T N -2.282 112.270 114.554 -0.005 0.000 3.228 210 T HA 0.098 4.437 4.350 -0.018 0.000 0.261 210 T C 1.475 176.184 174.700 0.014 0.000 1.171 210 T CA 0.382 62.485 62.100 0.004 0.000 1.056 210 T CB -0.398 68.481 68.868 0.017 0.000 0.938 210 T HN 0.302 nan 8.240 nan 0.000 0.539 211 G N 0.158 108.970 108.800 0.019 0.000 2.182 211 G HA2 0.126 4.075 3.960 -0.018 0.000 0.248 211 G HA3 0.126 4.075 3.960 -0.018 0.000 0.248 211 G C 0.070 175.057 174.900 0.146 0.000 1.042 211 G CA -0.192 44.944 45.100 0.060 0.000 0.775 211 G HN 1.186 nan 8.290 nan 0.000 0.501 212 A N -1.731 121.153 122.820 0.107 0.000 2.483 212 A HA 1.039 5.348 4.320 -0.018 0.000 0.286 212 A C -0.302 177.347 177.584 0.109 0.000 1.207 212 A CA -0.167 51.955 52.037 0.142 0.000 0.764 212 A CB 2.313 21.357 19.000 0.073 0.000 1.341 212 A HN 1.855 nan 8.150 nan 0.000 0.428 213 V N 0.173 120.152 119.914 0.109 0.000 2.569 213 V HA 0.678 4.787 4.120 -0.018 0.000 0.301 213 V C -1.439 174.676 176.094 0.036 0.000 1.044 213 V CA -0.304 62.038 62.300 0.070 0.000 0.874 213 V CB 1.468 33.348 31.823 0.095 0.000 1.002 213 V HN 0.927 nan 8.190 nan 0.000 0.424 214 E N 5.383 125.594 120.200 0.018 0.000 2.179 214 E HA 0.721 5.060 4.350 -0.018 0.000 0.275 214 E C -1.133 175.466 176.600 -0.002 0.000 0.945 214 E CA -0.248 56.154 56.400 0.004 0.000 0.792 214 E CB 1.937 31.638 29.700 0.001 0.000 1.125 214 E HN 0.759 nan 8.360 nan 0.000 0.397 215 L N 2.908 124.124 121.223 -0.011 0.000 2.406 215 L HA 0.409 4.738 4.340 -0.018 0.000 0.270 215 L C -0.628 176.227 176.870 -0.025 0.000 0.982 215 L CA -0.890 53.940 54.840 -0.016 0.000 0.843 215 L CB 1.736 43.784 42.059 -0.019 0.000 1.225 215 L HN 0.376 nan 8.230 nan 0.000 0.412 216 E N 1.461 121.646 120.200 -0.026 0.000 2.259 216 E HA 0.245 4.585 4.350 -0.018 0.000 0.281 216 E C 0.196 176.761 176.600 -0.058 0.000 1.037 216 E CA 0.164 56.542 56.400 -0.036 0.000 0.854 216 E CB 0.921 30.604 29.700 -0.028 0.000 1.051 216 E HN 0.523 nan 8.360 nan 0.000 0.409 217 S N 2.695 118.348 115.700 -0.078 0.000 3.550 217 S HA -0.139 4.320 4.470 -0.018 0.000 0.372 217 S C -2.218 172.273 174.600 -0.180 0.000 0.966 217 S CA 0.466 58.586 58.200 -0.133 0.000 1.229 217 S CB -1.537 61.580 63.200 -0.139 0.000 0.917 217 S HN 0.482 nan 8.310 nan 0.000 0.496 218 P HA 0.423 nan 4.420 nan 0.000 0.276 218 P C -0.298 176.931 177.300 -0.117 0.000 1.252 218 P CA -0.505 62.545 63.100 -0.084 0.000 0.802 218 P CB 0.484 32.170 31.700 -0.024 0.000 1.035 219 F N 1.261 121.209 119.950 -0.003 0.000 2.391 219 F HA 0.249 4.766 4.527 -0.018 0.000 0.359 219 F C 0.690 176.490 175.800 0.000 0.000 1.122 219 F CA -0.585 57.415 58.000 -0.000 0.000 1.120 219 F CB 0.405 39.405 39.000 -0.000 0.000 1.142 219 F HN 0.048 nan 8.300 nan 0.000 0.483 220 I N 5.890 126.594 120.570 0.223 0.000 2.352 220 I HA 0.141 4.300 4.170 -0.018 0.000 0.290 220 I C -0.337 175.849 176.117 0.115 0.000 1.036 220 I CA -0.776 60.603 61.300 0.133 0.000 1.336 220 I CB 0.823 38.884 38.000 0.101 0.000 1.407 220 I HN 0.305 nan 8.210 nan 0.000 0.497 221 L N 8.644 129.912 121.223 0.076 0.000 2.276 221 L HA 0.476 4.805 4.340 -0.018 0.000 0.286 221 L C -0.909 175.981 176.870 0.034 0.000 1.024 221 L CA -0.271 54.594 54.840 0.042 0.000 0.826 221 L CB 0.874 42.947 42.059 0.024 0.000 1.211 221 L HN 0.353 nan 8.230 nan 0.000 0.422 222 L N 6.221 127.459 121.223 0.025 0.000 2.262 222 L HA 0.817 5.146 4.340 -0.018 0.000 0.288 222 L C 0.016 176.888 176.870 0.004 0.000 1.035 222 L CA -0.061 54.786 54.840 0.013 0.000 0.820 222 L CB 1.311 43.374 42.059 0.006 0.000 1.204 222 L HN 0.764 nan 8.230 nan 0.000 0.424 223 A N 1.628 124.450 122.820 0.004 0.000 2.385 223 A HA 0.527 4.836 4.320 -0.018 0.000 0.290 223 A C 0.082 177.667 177.584 0.003 0.000 1.094 223 A CA -0.622 51.417 52.037 0.003 0.000 0.729 223 A CB 0.716 19.720 19.000 0.007 0.000 1.194 223 A HN 0.723 nan 8.150 nan 0.000 0.442 224 D N 2.078 122.477 120.400 -0.002 0.000 2.336 224 D HA -0.021 4.608 4.640 -0.018 0.000 0.229 224 D C 0.452 176.757 176.300 0.008 0.000 1.061 224 D CA 0.310 54.309 54.000 -0.001 0.000 0.875 224 D CB 0.186 40.981 40.800 -0.008 0.000 0.904 224 D HN 0.528 nan 8.370 nan 0.000 0.525 225 K N 0.691 121.097 120.400 0.010 0.000 2.098 225 K HA 0.208 4.517 4.320 -0.018 0.000 0.244 225 K C -0.340 176.272 176.600 0.020 0.000 1.014 225 K CA -0.686 55.609 56.287 0.014 0.000 0.917 225 K CB 0.897 33.403 32.500 0.011 0.000 1.072 225 K HN -0.229 nan 8.250 nan 0.000 0.477 226 K N 3.134 123.547 120.400 0.022 0.000 2.264 226 K HA 0.273 4.582 4.320 -0.018 0.000 0.277 226 K C -0.557 176.058 176.600 0.025 0.000 1.067 226 K CA -0.595 55.708 56.287 0.027 0.000 0.900 226 K CB 0.705 33.221 32.500 0.026 0.000 1.124 226 K HN 0.412 nan 8.250 nan 0.000 0.469 227 I N 3.502 124.090 120.570 0.030 0.000 2.308 227 I HA 0.001 4.160 4.170 -0.018 0.000 0.293 227 I C 1.202 177.339 176.117 0.032 0.000 1.078 227 I CA 0.200 61.518 61.300 0.029 0.000 1.292 227 I CB 0.268 38.287 38.000 0.032 0.000 1.423 227 I HN 0.581 nan 8.210 nan 0.000 0.493 228 S N 3.685 119.400 115.700 0.025 0.000 2.506 228 S HA 0.150 4.609 4.470 -0.018 0.000 0.219 228 S C 0.719 175.331 174.600 0.019 0.000 1.031 228 S CA -0.266 57.948 58.200 0.022 0.000 0.911 228 S CB 0.425 63.635 63.200 0.017 0.000 0.812 228 S HN 0.646 nan 8.310 nan 0.000 0.497 229 N N 0.892 119.602 118.700 0.017 0.000 2.269 229 N HA 0.388 5.117 4.740 -0.018 0.000 0.304 229 N C 0.424 175.943 175.510 0.016 0.000 1.072 229 N CA -0.571 52.488 53.050 0.014 0.000 0.802 229 N CB 1.801 40.294 38.487 0.009 0.000 1.348 229 N HN 0.131 nan 8.380 nan 0.000 0.484 230 I N 1.585 122.164 120.570 0.015 0.000 2.617 230 I HA 0.079 4.238 4.170 -0.018 0.000 0.256 230 I C 2.035 178.158 176.117 0.010 0.000 1.167 230 I CA 0.645 61.955 61.300 0.016 0.000 1.469 230 I CB -0.371 37.640 38.000 0.018 0.000 1.098 230 I HN 0.424 nan 8.210 nan 0.000 0.436 231 R N 1.778 122.282 120.500 0.007 0.000 2.168 231 R HA -0.259 4.070 4.340 -0.018 0.000 0.242 231 R C 1.800 178.101 176.300 0.002 0.000 1.123 231 R CA 2.474 58.577 56.100 0.004 0.000 0.928 231 R CB -0.874 29.428 30.300 0.003 0.000 0.873 231 R HN 0.625 nan 8.270 nan 0.000 0.434 232 E N 0.012 120.214 120.200 0.003 0.000 2.485 232 E HA -0.084 4.255 4.350 -0.018 0.000 0.194 232 E C 1.309 177.908 176.600 -0.002 0.000 1.098 232 E CA 0.708 57.108 56.400 -0.000 0.000 0.878 232 E CB -0.033 29.668 29.700 0.001 0.000 0.939 232 E HN 0.405 nan 8.360 nan 0.000 0.503 233 M N -0.353 119.247 119.600 0.000 0.000 2.251 233 M HA 0.248 4.717 4.480 -0.018 0.000 0.308 233 M C 0.874 177.171 176.300 -0.005 0.000 0.967 233 M CA 0.084 55.383 55.300 -0.002 0.000 1.103 233 M CB 0.364 32.967 32.600 0.006 0.000 1.815 233 M HN 0.185 nan 8.290 nan 0.000 0.623 234 L N 1.230 122.451 121.223 -0.002 0.000 2.021 234 L HA -0.196 4.133 4.340 -0.018 0.000 0.215 234 L C -0.810 176.053 176.870 -0.011 0.000 1.074 234 L CA 1.799 56.637 54.840 -0.003 0.000 0.760 234 L CB -2.217 39.842 42.059 -0.001 0.000 0.889 234 L HN 0.226 nan 8.230 nan 0.000 0.433 235 P HA -0.163 nan 4.420 nan 0.000 0.215 235 P C 1.915 179.192 177.300 -0.038 0.000 1.157 235 P CA 1.333 64.418 63.100 -0.024 0.000 0.874 235 P CB 0.012 31.697 31.700 -0.024 0.000 0.790 236 V N -0.545 119.343 119.914 -0.043 0.000 2.261 236 V HA -0.251 3.859 4.120 -0.018 0.000 0.246 236 V C 2.482 178.537 176.094 -0.064 0.000 1.047 236 V CA 1.757 64.016 62.300 -0.068 0.000 1.015 236 V CB -1.482 30.304 31.823 -0.061 0.000 0.642 236 V HN 0.058 nan 8.190 nan 0.000 0.446 237 L N -0.231 120.973 121.223 -0.033 0.000 2.043 237 L HA -0.264 4.065 4.340 -0.018 0.000 0.212 237 L C 2.638 179.499 176.870 -0.014 0.000 1.075 237 L CA 1.920 56.751 54.840 -0.014 0.000 0.752 237 L CB -0.708 41.353 42.059 0.003 0.000 0.891 237 L HN 0.424 nan 8.230 nan 0.000 0.432 238 E N -0.044 120.145 120.200 -0.017 0.000 2.051 238 E HA -0.230 4.110 4.350 -0.018 0.000 0.192 238 E C 2.334 178.921 176.600 -0.022 0.000 0.991 238 E CA 1.194 57.586 56.400 -0.013 0.000 0.799 238 E CB -0.239 29.453 29.700 -0.013 0.000 0.748 238 E HN 0.518 nan 8.360 nan 0.000 0.449 239 A N 1.016 123.808 122.820 -0.047 0.000 1.908 239 A HA -0.171 4.138 4.320 -0.018 0.000 0.218 239 A C 2.534 180.074 177.584 -0.074 0.000 1.181 239 A CA 1.399 53.393 52.037 -0.070 0.000 0.627 239 A CB -0.782 18.149 19.000 -0.116 0.000 0.818 239 A HN 0.125 nan 8.150 nan 0.000 0.445 240 V N -0.099 119.763 119.914 -0.088 0.000 2.343 240 V HA -0.269 3.841 4.120 -0.018 0.000 0.247 240 V C 3.059 179.186 176.094 0.056 0.000 1.051 240 V CA 1.976 64.260 62.300 -0.027 0.000 1.036 240 V CB -1.356 30.465 31.823 -0.004 0.000 0.654 240 V HN 0.629 nan 8.190 nan 0.000 0.451 241 A N -0.142 122.696 122.820 0.030 0.000 1.908 241 A HA -0.267 4.042 4.320 -0.018 0.000 0.218 241 A C 2.279 179.888 177.584 0.041 0.000 1.181 241 A CA 2.091 54.151 52.037 0.038 0.000 0.627 241 A CB -0.485 18.529 19.000 0.024 0.000 0.818 241 A HN 0.566 nan 8.150 nan 0.000 0.445 242 K N -0.429 119.989 120.400 0.030 0.000 2.147 242 K HA -0.055 4.254 4.320 -0.018 0.000 0.205 242 K C 2.035 178.668 176.600 0.055 0.000 1.049 242 K CA 1.071 57.377 56.287 0.031 0.000 0.936 242 K CB -0.260 32.250 32.500 0.016 0.000 0.722 242 K HN 0.467 nan 8.250 nan 0.000 0.446 243 A N 0.281 123.155 122.820 0.089 0.000 2.123 243 A HA 0.138 4.447 4.320 -0.018 0.000 0.214 243 A C 1.734 179.386 177.584 0.113 0.000 1.152 243 A CA 1.035 53.159 52.037 0.144 0.000 0.728 243 A CB -0.382 18.809 19.000 0.318 0.000 0.814 243 A HN 0.411 nan 8.150 nan 0.000 0.464 244 G N -0.600 108.255 108.800 0.092 0.000 2.220 244 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.269 244 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.269 244 G C 0.340 175.281 174.900 0.067 0.000 0.977 244 G CA 0.910 46.049 45.100 0.065 0.000 0.634 244 G HN 0.624 nan 8.290 nan 0.000 0.539 245 K N 1.766 122.227 120.400 0.103 0.000 2.185 245 K HA 0.448 4.757 4.320 -0.018 0.000 0.271 245 K C -1.830 174.831 176.600 0.102 0.000 1.013 245 K CA -1.441 54.889 56.287 0.070 0.000 0.943 245 K CB 1.199 33.708 32.500 0.015 0.000 0.998 245 K HN 0.149 nan 8.250 nan 0.000 0.468 246 P HA 0.097 nan 4.420 nan 0.000 0.277 246 P C -1.072 176.282 177.300 0.091 0.000 1.276 246 P CA -0.445 62.688 63.100 0.055 0.000 0.788 246 P CB 0.602 32.314 31.700 0.019 0.000 1.114 247 L N 0.075 121.336 121.223 0.063 0.000 2.401 247 L HA 0.604 4.934 4.340 -0.018 0.000 0.266 247 L C -1.546 175.330 176.870 0.010 0.000 0.991 247 L CA -0.978 53.907 54.840 0.076 0.000 0.818 247 L CB 1.898 43.999 42.059 0.070 0.000 1.321 247 L HN 0.165 nan 8.230 nan 0.000 0.413 248 L N 5.474 126.713 121.223 0.027 0.000 2.343 248 L HA 0.632 4.961 4.340 -0.018 0.000 0.278 248 L C -1.325 175.553 176.870 0.013 0.000 0.996 248 L CA -0.101 54.734 54.840 -0.008 0.000 0.831 248 L CB 1.315 43.383 42.059 0.015 0.000 1.232 248 L HN 0.530 nan 8.230 nan 0.000 0.413 249 I N 6.741 127.300 120.570 -0.018 0.000 2.307 249 I HA 0.347 4.506 4.170 -0.018 0.000 0.289 249 I C -0.434 175.705 176.117 0.037 0.000 1.021 249 I CA -0.259 61.047 61.300 0.011 0.000 1.224 249 I CB 0.980 38.982 38.000 0.003 0.000 1.376 249 I HN 0.504 nan 8.210 nan 0.000 0.470 250 I N 6.583 127.187 120.570 0.056 0.000 2.347 250 I HA 0.545 4.705 4.170 -0.018 0.000 0.283 250 I C 0.331 176.471 176.117 0.039 0.000 1.058 250 I CA -0.069 61.275 61.300 0.073 0.000 1.202 250 I CB 0.926 38.978 38.000 0.086 0.000 1.386 250 I HN 0.619 nan 8.210 nan 0.000 0.475 251 A N 4.598 127.444 122.820 0.044 0.000 2.437 251 A HA 0.440 4.749 4.320 -0.018 0.000 0.288 251 A C 0.947 178.551 177.584 0.033 0.000 1.201 251 A CA -0.538 51.518 52.037 0.031 0.000 0.795 251 A CB 1.377 20.399 19.000 0.036 0.000 1.359 251 A HN 0.690 nan 8.150 nan 0.000 0.435 252 E N -0.713 119.504 120.200 0.028 0.000 2.085 252 E HA -0.154 4.185 4.350 -0.018 0.000 0.194 252 E C -0.544 176.084 176.600 0.047 0.000 0.994 252 E CA 1.619 58.039 56.400 0.033 0.000 0.801 252 E CB 0.146 29.865 29.700 0.031 0.000 0.743 252 E HN 0.586 nan 8.360 nan 0.000 0.453 253 D N -1.748 118.682 120.400 0.049 0.000 2.738 253 D HA 0.089 4.718 4.640 -0.018 0.000 0.229 253 D C -1.895 174.440 176.300 0.058 0.000 1.200 253 D CA -0.425 53.610 54.000 0.059 0.000 0.746 253 D CB 1.624 42.455 40.800 0.052 0.000 1.597 253 D HN -0.130 nan 8.370 nan 0.000 0.471 254 V N 3.239 123.197 119.914 0.073 0.000 2.347 254 V HA 0.391 4.500 4.120 -0.018 0.000 0.280 254 V C 0.086 176.220 176.094 0.067 0.000 1.021 254 V CA -0.562 61.783 62.300 0.075 0.000 0.847 254 V CB 1.383 33.270 31.823 0.105 0.000 0.990 254 V HN 0.400 nan 8.190 nan 0.000 0.444 255 E N 3.040 123.269 120.200 0.048 0.000 2.283 255 E HA 0.386 4.725 4.350 -0.018 0.000 0.278 255 E C 0.886 177.502 176.600 0.026 0.000 1.027 255 E CA -0.283 56.137 56.400 0.034 0.000 0.843 255 E CB 1.306 31.020 29.700 0.024 0.000 1.062 255 E HN 0.812 nan 8.360 nan 0.000 0.401 256 G N 2.816 111.623 108.800 0.013 0.000 3.392 256 G HA2 -0.100 3.849 3.960 -0.018 0.000 0.247 256 G HA3 -0.100 3.849 3.960 -0.018 0.000 0.247 256 G C 0.409 175.301 174.900 -0.013 0.000 1.161 256 G CA 0.042 45.137 45.100 -0.007 0.000 1.739 256 G HN 0.532 nan 8.290 nan 0.000 0.619 257 E N -0.348 119.850 120.200 -0.003 0.000 2.134 257 E HA 0.239 4.578 4.350 -0.018 0.000 0.194 257 E C 2.240 178.837 176.600 -0.005 0.000 0.937 257 E CA 0.748 57.145 56.400 -0.005 0.000 0.874 257 E CB 0.390 30.090 29.700 0.000 0.000 0.853 257 E HN 0.392 nan 8.360 nan 0.000 0.471 258 A N -0.069 122.753 122.820 0.003 0.000 1.878 258 A HA 0.151 4.460 4.320 -0.018 0.000 0.201 258 A C 1.637 179.229 177.584 0.015 0.000 1.684 258 A CA -0.201 51.839 52.037 0.005 0.000 1.113 258 A CB -0.310 18.694 19.000 0.006 0.000 1.131 258 A HN 0.118 nan 8.150 nan 0.000 0.472 259 L N 0.647 121.885 121.223 0.025 0.000 1.950 259 L HA 0.094 4.423 4.340 -0.018 0.000 0.210 259 L C 2.688 179.595 176.870 0.060 0.000 1.079 259 L CA 2.423 57.289 54.840 0.043 0.000 0.754 259 L CB -0.682 41.407 42.059 0.049 0.000 0.889 259 L HN 0.346 nan 8.230 nan 0.000 0.433 260 A N -1.552 121.309 122.820 0.067 0.000 1.986 260 A HA -0.250 4.059 4.320 -0.018 0.000 0.220 260 A C 2.171 179.759 177.584 0.006 0.000 1.171 260 A CA 2.451 54.535 52.037 0.078 0.000 0.640 260 A CB -1.338 17.697 19.000 0.060 0.000 0.811 260 A HN 0.641 nan 8.150 nan 0.000 0.451 261 T N 0.309 114.856 114.554 -0.012 0.000 2.643 261 T HA -0.012 4.327 4.350 -0.018 0.000 0.264 261 T C 2.282 176.966 174.700 -0.026 0.000 1.045 261 T CA 1.775 63.850 62.100 -0.042 0.000 1.155 261 T CB -0.620 68.228 68.868 -0.032 0.000 0.863 261 T HN 0.621 nan 8.240 nan 0.000 0.420 262 A N 1.150 123.973 122.820 0.005 0.000 1.873 262 A HA -0.027 4.282 4.320 -0.018 0.000 0.215 262 A C 2.615 180.225 177.584 0.044 0.000 1.186 262 A CA 1.375 53.422 52.037 0.018 0.000 0.616 262 A CB -1.193 17.820 19.000 0.023 0.000 0.823 262 A HN 0.321 nan 8.150 nan 0.000 0.442 263 V N -0.422 119.541 119.914 0.082 0.000 2.453 263 V HA -0.256 3.853 4.120 -0.018 0.000 0.252 263 V C 2.358 178.563 176.094 0.185 0.000 1.068 263 V CA 2.125 64.523 62.300 0.163 0.000 1.070 263 V CB -0.706 31.269 31.823 0.253 0.000 0.664 263 V HN 0.397 nan 8.190 nan 0.000 0.461 264 V N -0.635 119.305 119.914 0.042 0.000 2.543 264 V HA -0.027 4.082 4.120 -0.018 0.000 0.232 264 V C 2.088 178.158 176.094 -0.040 0.000 1.087 264 V CA 1.260 63.512 62.300 -0.079 0.000 1.113 264 V CB -0.736 30.899 31.823 -0.312 0.000 0.779 264 V HN 0.425 nan 8.190 nan 0.000 0.495 265 N N 0.582 119.241 118.700 -0.068 0.000 2.137 265 N HA -0.167 4.562 4.740 -0.018 0.000 0.190 265 N C 1.724 177.228 175.510 -0.009 0.000 1.017 265 N CA 2.233 55.255 53.050 -0.047 0.000 0.859 265 N CB -0.168 38.281 38.487 -0.063 0.000 1.002 265 N HN 0.495 nan 8.380 nan 0.000 0.428 266 T N 1.270 115.827 114.554 0.005 0.000 2.925 266 T HA 0.209 4.549 4.350 -0.018 0.000 0.245 266 T C 1.343 176.062 174.700 0.033 0.000 1.025 266 T CA 0.090 62.200 62.100 0.017 0.000 1.149 266 T CB 0.245 69.124 68.868 0.018 0.000 0.866 266 T HN 0.086 nan 8.240 nan 0.000 0.437 267 I N 3.011 123.612 120.570 0.052 0.000 2.397 267 I HA 0.106 4.266 4.170 -0.018 0.000 0.291 267 I C 0.914 177.076 176.117 0.074 0.000 1.125 267 I CA 0.025 61.366 61.300 0.069 0.000 1.961 267 I CB -0.014 38.044 38.000 0.096 0.000 1.508 267 I HN -0.040 nan 8.210 nan 0.000 0.886 268 R N 2.341 122.872 120.500 0.051 0.000 2.427 268 R HA 0.297 4.626 4.340 -0.018 0.000 0.262 268 R C 1.190 177.514 176.300 0.040 0.000 0.943 268 R CA 0.224 56.352 56.100 0.047 0.000 1.081 268 R CB 0.966 31.287 30.300 0.034 0.000 1.166 268 R HN 0.663 nan 8.270 nan 0.000 0.534 269 G N -0.114 108.711 108.800 0.041 0.000 4.103 269 G HA2 -0.118 3.831 3.960 -0.018 0.000 0.163 269 G HA3 -0.118 3.831 3.960 -0.018 0.000 0.163 269 G C 0.874 175.794 174.900 0.034 0.000 0.840 269 G CA -0.185 44.935 45.100 0.034 0.000 0.905 269 G HN 0.180 nan 8.290 nan 0.000 0.377 270 I N 1.200 121.791 120.570 0.035 0.000 2.226 270 I HA 0.110 4.269 4.170 -0.018 0.000 0.245 270 I C 0.317 176.456 176.117 0.037 0.000 1.100 270 I CA 1.503 62.822 61.300 0.032 0.000 1.374 270 I CB 0.122 38.140 38.000 0.030 0.000 1.057 270 I HN 0.018 nan 8.210 nan 0.000 0.413 271 V N -0.057 119.884 119.914 0.045 0.000 3.160 271 V HA 0.347 4.456 4.120 -0.018 0.000 0.310 271 V C -0.836 175.292 176.094 0.057 0.000 1.181 271 V CA -1.048 61.281 62.300 0.049 0.000 1.047 271 V CB 1.873 33.727 31.823 0.051 0.000 1.068 271 V HN -0.044 nan 8.190 nan 0.000 0.441 272 K N 1.241 121.672 120.400 0.052 0.000 2.473 272 K HA 0.688 4.997 4.320 -0.018 0.000 0.246 272 K C -1.553 175.066 176.600 0.032 0.000 1.011 272 K CA -0.263 56.053 56.287 0.048 0.000 0.984 272 K CB 1.699 34.219 32.500 0.034 0.000 1.250 272 K HN 0.426 nan 8.250 nan 0.000 0.454 273 V N 1.779 121.715 119.914 0.036 0.000 2.540 273 V HA 0.687 4.796 4.120 -0.018 0.000 0.302 273 V C -0.452 175.483 176.094 -0.265 0.000 1.035 273 V CA -0.912 61.365 62.300 -0.039 0.000 0.873 273 V CB 1.660 33.496 31.823 0.023 0.000 0.992 273 V HN 0.776 nan 8.190 nan 0.000 0.428 274 A N 3.444 126.007 122.820 -0.429 0.000 2.401 274 A HA 1.023 5.332 4.320 -0.018 0.000 0.310 274 A C -0.418 176.787 177.584 -0.631 0.000 1.075 274 A CA -0.345 51.153 52.037 -0.899 0.000 0.746 274 A CB 1.899 20.626 19.000 -0.456 0.000 1.277 274 A HN 1.490 nan 8.150 nan 0.000 0.425 275 A N 0.675 123.063 122.820 -0.720 0.000 2.414 275 A HA 0.833 5.142 4.320 -0.018 0.000 0.306 275 A C -0.506 177.080 177.584 0.005 0.000 1.054 275 A CA -0.070 51.858 52.037 -0.182 0.000 0.724 275 A CB 1.360 20.355 19.000 -0.008 0.000 1.267 275 A HN 2.318 nan 8.150 nan 0.000 0.418 276 V N -0.999 118.955 119.914 0.066 0.000 3.114 276 V HA 0.648 4.757 4.120 -0.018 0.000 0.308 276 V C -0.650 175.529 176.094 0.143 0.000 1.168 276 V CA -1.233 61.144 62.300 0.128 0.000 1.015 276 V CB 1.614 33.521 31.823 0.140 0.000 1.050 276 V HN 0.858 nan 8.190 nan 0.000 0.433 277 K N 1.690 122.181 120.400 0.152 0.000 2.154 277 K HA 0.724 5.033 4.320 -0.018 0.000 0.264 277 K C 0.340 177.012 176.600 0.119 0.000 1.008 277 K CA 0.154 56.514 56.287 0.121 0.000 0.937 277 K CB 1.562 34.126 32.500 0.108 0.000 1.002 277 K HN 1.130 nan 8.250 nan 0.000 0.469 278 A N 3.914 126.756 122.820 0.037 0.000 2.445 278 A HA 0.215 4.524 4.320 -0.018 0.000 0.242 278 A C -2.066 175.467 177.584 -0.086 0.000 1.075 278 A CA -1.072 50.920 52.037 -0.075 0.000 0.777 278 A CB -0.356 18.602 19.000 -0.070 0.000 1.013 278 A HN 0.458 nan 8.150 nan 0.000 0.493 279 P HA 0.393 nan 4.420 nan 0.000 0.275 279 P C 0.631 177.896 177.300 -0.058 0.000 1.228 279 P CA 1.405 64.418 63.100 -0.145 0.000 0.786 279 P CB 0.718 32.208 31.700 -0.350 0.000 0.927 280 G N 2.139 110.961 108.800 0.036 0.000 2.750 280 G HA2 -0.086 3.863 3.960 -0.018 0.000 0.228 280 G HA3 -0.086 3.863 3.960 -0.018 0.000 0.228 280 G C -0.774 174.224 174.900 0.163 0.000 1.367 280 G CA -0.005 45.143 45.100 0.079 0.000 0.871 280 G HN 0.740 nan 8.290 nan 0.000 0.560 281 F N -2.121 117.834 119.950 0.009 0.000 2.706 281 F HA 0.839 5.356 4.527 -0.018 0.000 0.328 281 F C 1.118 176.928 175.800 0.016 0.000 1.123 281 F CA 0.256 58.264 58.000 0.012 0.000 0.978 281 F CB 0.897 39.910 39.000 0.022 0.000 1.404 281 F HN 2.465 nan 8.300 nan 0.000 0.497 282 G N 1.297 110.148 108.800 0.085 0.000 2.582 282 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.288 282 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.288 282 G C 0.275 175.107 174.900 -0.114 0.000 1.247 282 G CA 0.704 45.762 45.100 -0.069 0.000 0.972 282 G HN 0.879 nan 8.290 nan 0.000 0.557 283 D N 0.446 120.762 120.400 -0.140 0.000 2.144 283 D HA -0.042 4.587 4.640 -0.018 0.000 0.200 283 D C 2.635 178.865 176.300 -0.117 0.000 0.978 283 D CA 1.328 55.269 54.000 -0.097 0.000 0.833 283 D CB -0.214 40.541 40.800 -0.074 0.000 0.961 283 D HN 0.521 nan 8.370 nan 0.000 0.470 284 R N 0.614 121.007 120.500 -0.179 0.000 2.105 284 R HA -0.071 4.258 4.340 -0.018 0.000 0.239 284 R C 2.360 178.582 176.300 -0.130 0.000 1.135 284 R CA 0.867 56.871 56.100 -0.161 0.000 0.967 284 R CB -0.198 29.977 30.300 -0.209 0.000 0.861 284 R HN 0.119 nan 8.270 nan 0.000 0.442 285 R N 1.591 122.019 120.500 -0.121 0.000 2.091 285 R HA -0.184 4.145 4.340 -0.018 0.000 0.238 285 R C 1.571 177.823 176.300 -0.080 0.000 1.136 285 R CA 1.807 57.859 56.100 -0.080 0.000 0.959 285 R CB 0.019 30.303 30.300 -0.027 0.000 0.856 285 R HN 0.184 nan 8.270 nan 0.000 0.437 286 K N -0.219 120.140 120.400 -0.067 0.000 2.031 286 K HA -0.040 4.269 4.320 -0.018 0.000 0.205 286 K C 2.197 178.759 176.600 -0.063 0.000 1.049 286 K CA 1.206 57.460 56.287 -0.055 0.000 0.939 286 K CB -0.156 32.319 32.500 -0.041 0.000 0.717 286 K HN 0.200 nan 8.250 nan 0.000 0.438 287 A N 1.747 124.525 122.820 -0.070 0.000 1.865 287 A HA -0.191 4.118 4.320 -0.018 0.000 0.217 287 A C 2.225 179.763 177.584 -0.077 0.000 1.191 287 A CA 1.697 53.694 52.037 -0.067 0.000 0.623 287 A CB -0.576 18.383 19.000 -0.070 0.000 0.826 287 A HN 0.178 nan 8.150 nan 0.000 0.444 288 M N -0.777 118.764 119.600 -0.099 0.000 2.108 288 M HA -0.140 4.329 4.480 -0.018 0.000 0.261 288 M C 2.187 178.406 176.300 -0.135 0.000 1.066 288 M CA 1.429 56.655 55.300 -0.124 0.000 1.107 288 M CB -0.539 31.964 32.600 -0.161 0.000 1.356 288 M HN 0.386 nan 8.290 nan 0.000 0.406 289 L N 0.097 121.243 121.223 -0.129 0.000 2.127 289 L HA -0.262 4.067 4.340 -0.018 0.000 0.211 289 L C 2.883 179.710 176.870 -0.071 0.000 1.089 289 L CA 1.320 56.093 54.840 -0.112 0.000 0.757 289 L CB -0.625 41.383 42.059 -0.084 0.000 0.899 289 L HN 0.480 nan 8.230 nan 0.000 0.434 290 Q N 0.307 120.072 119.800 -0.059 0.000 2.050 290 Q HA -0.234 4.095 4.340 -0.018 0.000 0.202 290 Q C 1.541 177.520 176.000 -0.035 0.000 0.980 290 Q CA 2.031 57.810 55.803 -0.039 0.000 0.840 290 Q CB -0.113 28.604 28.738 -0.036 0.000 0.898 290 Q HN 0.498 nan 8.270 nan 0.000 0.424 291 D N 0.941 121.314 120.400 -0.045 0.000 2.116 291 D HA -0.165 4.464 4.640 -0.018 0.000 0.193 291 D C 2.120 178.407 176.300 -0.023 0.000 0.998 291 D CA 1.454 55.434 54.000 -0.034 0.000 0.836 291 D CB -0.460 40.315 40.800 -0.043 0.000 0.951 291 D HN 0.382 nan 8.370 nan 0.000 0.449 292 I N 1.071 121.618 120.570 -0.039 0.000 2.226 292 I HA -0.249 3.911 4.170 -0.018 0.000 0.245 292 I C 2.498 178.618 176.117 0.006 0.000 1.100 292 I CA 0.954 62.247 61.300 -0.012 0.000 1.374 292 I CB -0.306 37.665 38.000 -0.049 0.000 1.057 292 I HN -0.065 nan 8.210 nan 0.000 0.413 293 A N 1.353 124.169 122.820 -0.007 0.000 1.845 293 A HA -0.252 4.058 4.320 -0.018 0.000 0.215 293 A C 2.498 180.089 177.584 0.011 0.000 1.195 293 A CA 2.810 54.850 52.037 0.005 0.000 0.616 293 A CB -1.355 17.643 19.000 -0.004 0.000 0.832 293 A HN 0.517 nan 8.150 nan 0.000 0.443 294 T N -1.474 113.082 114.554 0.003 0.000 2.788 294 T HA -0.146 4.193 4.350 -0.018 0.000 0.268 294 T C 1.846 176.552 174.700 0.010 0.000 1.044 294 T CA 1.357 63.460 62.100 0.005 0.000 1.139 294 T CB -0.529 68.338 68.868 -0.001 0.000 0.867 294 T HN 0.219 nan 8.240 nan 0.000 0.454 295 L N 2.556 123.786 121.223 0.012 0.000 2.042 295 L HA -0.078 4.251 4.340 -0.018 0.000 0.210 295 L C 2.433 179.316 176.870 0.022 0.000 1.076 295 L CA 2.749 57.600 54.840 0.018 0.000 0.749 295 L CB -1.563 40.511 42.059 0.025 0.000 0.893 295 L HN 0.636 nan 8.230 nan 0.000 0.432 296 T N -4.039 110.532 114.554 0.029 0.000 3.081 296 T HA 0.252 4.591 4.350 -0.018 0.000 0.250 296 T C 1.392 176.113 174.700 0.036 0.000 1.100 296 T CA 0.525 62.645 62.100 0.034 0.000 1.038 296 T CB 0.090 68.987 68.868 0.048 0.000 0.962 296 T HN 0.580 nan 8.240 nan 0.000 0.516 297 G N 0.547 109.365 108.800 0.030 0.000 2.162 297 G HA2 -0.077 3.872 3.960 -0.018 0.000 0.260 297 G HA3 -0.077 3.872 3.960 -0.018 0.000 0.260 297 G C 0.407 175.331 174.900 0.041 0.000 0.976 297 G CA -0.133 44.986 45.100 0.031 0.000 0.655 297 G HN 1.034 nan 8.290 nan 0.000 0.533 298 G N -0.924 107.903 108.800 0.045 0.000 2.531 298 G HA2 0.807 4.756 3.960 -0.018 0.000 0.313 298 G HA3 0.807 4.756 3.960 -0.018 0.000 0.313 298 G C 0.093 175.008 174.900 0.026 0.000 1.238 298 G CA 0.521 45.649 45.100 0.046 0.000 0.994 298 G HN 1.187 nan 8.290 nan 0.000 0.493 299 T N -2.442 112.123 114.554 0.019 0.000 2.885 299 T HA 0.589 4.928 4.350 -0.018 0.000 0.285 299 T C -0.409 174.293 174.700 0.003 0.000 1.019 299 T CA -0.687 61.417 62.100 0.007 0.000 1.010 299 T CB 1.815 70.685 68.868 0.003 0.000 1.022 299 T HN 0.352 nan 8.240 nan 0.000 0.466 300 V N 2.526 122.438 119.914 -0.003 0.000 2.546 300 V HA 0.344 4.453 4.120 -0.018 0.000 0.284 300 V C -0.048 176.042 176.094 -0.007 0.000 1.050 300 V CA -0.782 61.514 62.300 -0.007 0.000 0.981 300 V CB 0.794 32.609 31.823 -0.014 0.000 0.990 300 V HN 0.777 nan 8.190 nan 0.000 0.474 301 I N 4.785 125.351 120.570 -0.006 0.000 2.291 301 I HA 0.266 4.425 4.170 -0.018 0.000 0.292 301 I C 0.462 176.577 176.117 -0.005 0.000 1.064 301 I CA 0.711 62.007 61.300 -0.006 0.000 1.269 301 I CB 1.154 39.150 38.000 -0.006 0.000 1.418 301 I HN 0.727 nan 8.210 nan 0.000 0.485 302 S N 3.876 119.573 115.700 -0.005 0.000 2.498 302 S HA 0.423 4.882 4.470 -0.018 0.000 0.317 302 S C 0.674 175.273 174.600 -0.003 0.000 1.090 302 S CA -0.827 57.371 58.200 -0.004 0.000 1.089 302 S CB 1.300 64.496 63.200 -0.006 0.000 0.997 302 S HN 0.598 nan 8.310 nan 0.000 0.470 303 E N 2.149 122.348 120.200 -0.000 0.000 2.209 303 E HA -0.213 4.126 4.350 -0.018 0.000 0.196 303 E C 1.321 177.921 176.600 -0.000 0.000 0.993 303 E CA 1.472 57.873 56.400 0.000 0.000 0.819 303 E CB -0.072 29.630 29.700 0.003 0.000 0.745 303 E HN 0.821 nan 8.360 nan 0.000 0.477 304 E N 0.378 120.577 120.200 -0.000 0.000 2.085 304 E HA -0.180 4.159 4.350 -0.018 0.000 0.194 304 E C 1.651 178.250 176.600 -0.002 0.000 0.994 304 E CA 0.792 57.192 56.400 -0.001 0.000 0.801 304 E CB 0.045 29.744 29.700 -0.002 0.000 0.743 304 E HN 0.246 nan 8.360 nan 0.000 0.453 305 I N -0.283 120.286 120.570 -0.003 0.000 3.684 305 I HA 0.090 4.249 4.170 -0.018 0.000 0.304 305 I C 1.420 177.535 176.117 -0.003 0.000 1.278 305 I CA 0.756 62.054 61.300 -0.004 0.000 1.272 305 I CB -0.658 37.339 38.000 -0.005 0.000 1.029 305 I HN 0.225 nan 8.210 nan 0.000 0.458 306 G N 1.236 110.035 108.800 -0.003 0.000 2.136 306 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.242 306 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.242 306 G C 0.371 175.269 174.900 -0.003 0.000 0.989 306 G CA -0.220 44.878 45.100 -0.002 0.000 0.682 306 G HN 0.179 nan 8.290 nan 0.000 0.522 307 M N 0.755 120.352 119.600 -0.004 0.000 2.238 307 M HA 0.303 4.772 4.480 -0.018 0.000 0.350 307 M C 0.490 176.787 176.300 -0.005 0.000 1.321 307 M CA 0.726 56.023 55.300 -0.005 0.000 1.097 307 M CB 0.138 32.734 32.600 -0.006 0.000 1.713 307 M HN 0.296 nan 8.290 nan 0.000 0.455 308 E N 2.983 123.179 120.200 -0.006 0.000 2.165 308 E HA 0.281 4.621 4.350 -0.018 0.000 0.266 308 E C 0.510 177.105 176.600 -0.009 0.000 0.889 308 E CA -0.405 55.991 56.400 -0.006 0.000 0.756 308 E CB 2.013 31.709 29.700 -0.006 0.000 1.131 308 E HN 0.622 nan 8.360 nan 0.000 0.411 309 L N 2.439 123.658 121.223 -0.007 0.000 2.265 309 L HA -0.192 4.137 4.340 -0.018 0.000 0.215 309 L C 1.692 178.554 176.870 -0.013 0.000 1.117 309 L CA 1.318 56.152 54.840 -0.010 0.000 0.782 309 L CB -0.180 41.875 42.059 -0.006 0.000 0.914 309 L HN 0.625 nan 8.230 nan 0.000 0.441 310 E N 0.151 120.345 120.200 -0.010 0.000 2.204 310 E HA -0.217 4.122 4.350 -0.018 0.000 0.195 310 E C 1.303 177.894 176.600 -0.015 0.000 0.990 310 E CA 0.943 57.336 56.400 -0.011 0.000 0.821 310 E CB 0.052 29.747 29.700 -0.008 0.000 0.750 310 E HN 0.471 nan 8.360 nan 0.000 0.477 311 K N 0.140 120.530 120.400 -0.016 0.000 2.414 311 K HA 0.282 4.591 4.320 -0.018 0.000 0.204 311 K C -0.150 176.435 176.600 -0.026 0.000 1.026 311 K CA -0.221 56.055 56.287 -0.019 0.000 1.108 311 K CB 1.294 33.785 32.500 -0.015 0.000 0.855 311 K HN -0.067 nan 8.250 nan 0.000 0.517 312 A N 2.533 125.336 122.820 -0.030 0.000 2.475 312 A HA 0.098 4.408 4.320 -0.018 0.000 0.293 312 A C 0.592 178.141 177.584 -0.059 0.000 1.252 312 A CA -0.131 51.882 52.037 -0.039 0.000 0.920 312 A CB -0.561 18.416 19.000 -0.037 0.000 1.125 312 A HN 0.295 nan 8.150 nan 0.000 0.528 313 T N 0.614 115.132 114.554 -0.060 0.000 2.847 313 T HA 0.434 4.773 4.350 -0.018 0.000 0.279 313 T C 1.339 175.964 174.700 -0.125 0.000 0.984 313 T CA -0.732 61.320 62.100 -0.080 0.000 0.988 313 T CB 0.575 69.410 68.868 -0.055 0.000 1.040 313 T HN 0.353 nan 8.240 nan 0.000 0.528 314 L N 0.032 121.150 121.223 -0.174 0.000 2.129 314 L HA -0.114 4.215 4.340 -0.018 0.000 0.212 314 L C 2.981 179.746 176.870 -0.175 0.000 1.087 314 L CA 1.747 56.404 54.840 -0.305 0.000 0.757 314 L CB -0.561 41.300 42.059 -0.330 0.000 0.896 314 L HN 0.886 nan 8.230 nan 0.000 0.434 315 E N -0.031 120.128 120.200 -0.069 0.000 2.265 315 E HA -0.226 4.113 4.350 -0.018 0.000 0.196 315 E C 1.330 177.931 176.600 0.002 0.000 0.996 315 E CA 0.975 57.372 56.400 -0.004 0.000 0.832 315 E CB 0.171 29.872 29.700 0.002 0.000 0.756 315 E HN 0.485 nan 8.360 nan 0.000 0.491 316 D N 0.167 120.551 120.400 -0.028 0.000 2.234 316 D HA -0.030 4.599 4.640 -0.018 0.000 0.205 316 D C 0.552 176.855 176.300 0.005 0.000 0.962 316 D CA 0.433 54.425 54.000 -0.013 0.000 0.855 316 D CB 0.087 40.870 40.800 -0.027 0.000 0.951 316 D HN 0.230 nan 8.370 nan 0.000 0.500 317 L N 1.119 122.333 121.223 -0.015 0.000 2.380 317 L HA 0.311 4.641 4.340 -0.018 0.000 0.273 317 L C 1.354 178.345 176.870 0.202 0.000 1.138 317 L CA -0.493 54.380 54.840 0.056 0.000 0.832 317 L CB 0.919 42.932 42.059 -0.077 0.000 1.124 317 L HN -0.105 nan 8.230 nan 0.000 0.454 318 G N 2.012 110.925 108.800 0.188 0.000 2.543 318 G HA2 0.472 4.421 3.960 -0.018 0.000 0.290 318 G HA3 0.472 4.421 3.960 -0.018 0.000 0.290 318 G C -1.054 173.957 174.900 0.184 0.000 1.310 318 G CA -0.235 44.962 45.100 0.161 0.000 1.025 318 G HN 0.613 nan 8.290 nan 0.000 0.502 319 Q N -2.039 117.795 119.800 0.057 0.000 2.435 319 Q HA 0.577 4.906 4.340 -0.018 0.000 0.282 319 Q C -1.454 174.515 176.000 -0.051 0.000 1.020 319 Q CA -0.844 54.920 55.803 -0.065 0.000 0.820 319 Q CB 2.299 30.904 28.738 -0.221 0.000 1.436 319 Q HN 0.955 nan 8.270 nan 0.000 0.395 320 A N 1.757 124.532 122.820 -0.075 0.000 2.572 320 A HA 0.368 4.677 4.320 -0.018 0.000 0.295 320 A C -0.261 177.284 177.584 -0.066 0.000 1.072 320 A CA -0.544 51.464 52.037 -0.048 0.000 0.691 320 A CB 1.781 20.769 19.000 -0.020 0.000 1.291 320 A HN 0.843 nan 8.150 nan 0.000 0.404 321 K N -0.093 120.276 120.400 -0.050 0.000 2.103 321 K HA -0.076 4.233 4.320 -0.018 0.000 0.207 321 K C 0.676 177.249 176.600 -0.046 0.000 1.048 321 K CA 1.638 57.895 56.287 -0.050 0.000 0.930 321 K CB 0.045 32.523 32.500 -0.036 0.000 0.716 321 K HN 0.628 nan 8.250 nan 0.000 0.444 322 R N -0.880 119.598 120.500 -0.037 0.000 2.664 322 R HA 0.294 4.623 4.340 -0.018 0.000 0.266 322 R C -2.083 174.201 176.300 -0.028 0.000 1.046 322 R CA -0.697 55.384 56.100 -0.032 0.000 0.885 322 R CB 2.083 32.368 30.300 -0.026 0.000 1.254 322 R HN -0.083 nan 8.270 nan 0.000 0.465 323 V N 3.076 122.973 119.914 -0.027 0.000 2.686 323 V HA 0.508 4.618 4.120 -0.018 0.000 0.306 323 V C -0.962 175.113 176.094 -0.031 0.000 1.065 323 V CA -0.744 61.537 62.300 -0.031 0.000 0.894 323 V CB 2.151 33.958 31.823 -0.027 0.000 1.004 323 V HN 0.492 nan 8.190 nan 0.000 0.424 324 V N 6.198 126.086 119.914 -0.043 0.000 2.407 324 V HA 0.583 4.692 4.120 -0.018 0.000 0.291 324 V C -0.408 175.652 176.094 -0.057 0.000 1.018 324 V CA -0.336 61.944 62.300 -0.032 0.000 0.842 324 V CB 1.609 33.419 31.823 -0.023 0.000 0.996 324 V HN 0.705 nan 8.190 nan 0.000 0.426 325 I N 5.416 125.974 120.570 -0.020 0.000 2.603 325 I HA 0.651 4.810 4.170 -0.018 0.000 0.300 325 I C -0.109 176.024 176.117 0.027 0.000 1.017 325 I CA -0.396 60.884 61.300 -0.033 0.000 1.098 325 I CB 2.209 40.220 38.000 0.019 0.000 1.279 325 I HN 0.796 nan 8.210 nan 0.000 0.437 326 N N 3.239 121.863 118.700 -0.127 0.000 3.439 326 N HA 0.341 5.071 4.740 -0.018 0.000 0.343 326 N C 0.238 175.277 175.510 -0.785 0.000 1.597 326 N CA -0.760 52.177 53.050 -0.189 0.000 0.733 326 N CB 0.421 38.849 38.487 -0.098 0.000 1.973 326 N HN 0.215 nan 8.380 nan 0.000 0.646 327 K N -0.563 119.477 120.400 -0.600 0.000 2.044 327 K HA -0.111 4.198 4.320 -0.018 0.000 0.210 327 K C -0.212 176.118 176.600 -0.450 0.000 1.049 327 K CA 2.462 58.384 56.287 -0.607 0.000 0.927 327 K CB -0.530 31.853 32.500 -0.194 0.000 0.713 327 K HN 0.815 nan 8.250 nan 0.000 0.443 328 D N -1.924 118.303 120.400 -0.288 0.000 2.785 328 D HA 0.149 4.778 4.640 -0.018 0.000 0.324 328 D C -0.859 175.352 176.300 -0.149 0.000 1.523 328 D CA -0.533 53.361 54.000 -0.176 0.000 0.789 328 D CB 0.448 41.189 40.800 -0.099 0.000 1.171 328 D HN -0.138 nan 8.370 nan 0.000 0.447 329 T N -0.869 113.563 114.554 -0.204 0.000 2.942 329 T HA 0.609 4.948 4.350 -0.018 0.000 0.327 329 T C -0.998 173.523 174.700 -0.299 0.000 1.360 329 T CA -0.640 61.331 62.100 -0.215 0.000 1.055 329 T CB 2.134 70.908 68.868 -0.157 0.000 1.261 329 T HN -0.111 nan 8.240 nan 0.000 0.485 330 T N 1.814 116.069 114.554 -0.498 0.000 2.879 330 T HA 0.645 4.984 4.350 -0.018 0.000 0.290 330 T C -0.730 173.639 174.700 -0.552 0.000 0.993 330 T CA -0.511 61.236 62.100 -0.588 0.000 0.975 330 T CB 1.765 70.073 68.868 -0.934 0.000 0.981 330 T HN 0.621 nan 8.240 nan 0.000 0.439 331 T N 3.768 118.152 114.554 -0.284 0.000 2.815 331 T HA 0.553 4.892 4.350 -0.018 0.000 0.289 331 T C -0.309 174.335 174.700 -0.093 0.000 1.000 331 T CA -0.569 61.432 62.100 -0.165 0.000 0.958 331 T CB 0.031 68.841 68.868 -0.098 0.000 0.944 331 T HN 0.483 nan 8.240 nan 0.000 0.442 332 I N 7.307 127.852 120.570 -0.042 0.000 2.281 332 I HA 0.247 4.406 4.170 -0.018 0.000 0.293 332 I C 1.384 177.502 176.117 0.001 0.000 1.085 332 I CA -0.269 61.033 61.300 0.003 0.000 1.257 332 I CB 0.814 38.851 38.000 0.061 0.000 1.430 332 I HN 0.711 nan 8.210 nan 0.000 0.489 333 I N 3.633 124.196 120.570 -0.011 0.000 2.286 333 I HA -0.111 4.048 4.170 -0.018 0.000 0.245 333 I C 0.647 176.759 176.117 -0.008 0.000 1.104 333 I CA 1.368 62.661 61.300 -0.011 0.000 1.397 333 I CB 0.039 38.028 38.000 -0.017 0.000 1.072 333 I HN 0.570 nan 8.210 nan 0.000 0.417 334 D N 0.806 121.200 120.400 -0.010 0.000 2.364 334 D HA 0.234 4.863 4.640 -0.018 0.000 0.251 334 D C -0.148 176.146 176.300 -0.010 0.000 1.282 334 D CA -0.164 53.830 54.000 -0.011 0.000 0.927 334 D CB 0.791 41.580 40.800 -0.018 0.000 1.267 334 D HN 0.109 nan 8.370 nan 0.000 0.531 335 G N 1.039 109.839 108.800 0.000 0.000 2.365 335 G HA2 0.219 4.168 3.960 -0.018 0.000 0.249 335 G HA3 0.219 4.168 3.960 -0.018 0.000 0.249 335 G C 1.048 175.947 174.900 -0.002 0.000 1.288 335 G CA -0.377 44.726 45.100 0.004 0.000 0.887 335 G HN 0.346 nan 8.290 nan 0.000 0.524 336 V N 3.543 123.454 119.914 -0.006 0.000 3.544 336 V HA 0.106 4.216 4.120 -0.018 0.000 0.304 336 V C 1.926 178.023 176.094 0.005 0.000 1.256 336 V CA 0.354 62.649 62.300 -0.007 0.000 1.232 336 V CB -1.124 30.688 31.823 -0.018 0.000 1.065 336 V HN 0.788 nan 8.190 nan 0.000 0.423 337 G N 0.643 109.448 108.800 0.009 0.000 2.716 337 G HA2 0.242 4.192 3.960 -0.018 0.000 0.251 337 G HA3 0.242 4.192 3.960 -0.018 0.000 0.251 337 G C -0.342 174.563 174.900 0.008 0.000 1.224 337 G CA -0.334 44.772 45.100 0.011 0.000 0.891 337 G HN 0.471 nan 8.290 nan 0.000 0.561 338 E N -0.372 119.833 120.200 0.008 0.000 2.115 338 E HA 0.247 4.587 4.350 -0.018 0.000 0.282 338 E C 0.848 177.451 176.600 0.004 0.000 0.987 338 E CA -0.491 55.912 56.400 0.006 0.000 0.797 338 E CB 1.754 31.458 29.700 0.006 0.000 1.086 338 E HN 0.578 nan 8.360 nan 0.000 0.397 339 E N 3.600 123.801 120.200 0.002 0.000 2.113 339 E HA -0.334 4.005 4.350 -0.018 0.000 0.210 339 E C 1.602 178.202 176.600 0.001 0.000 1.040 339 E CA 2.371 58.772 56.400 0.001 0.000 0.847 339 E CB -0.140 29.561 29.700 0.000 0.000 0.755 339 E HN 0.603 nan 8.360 nan 0.000 0.459 340 A N 0.297 123.117 122.820 0.001 0.000 1.933 340 A HA -0.031 4.278 4.320 -0.018 0.000 0.218 340 A C 2.425 180.010 177.584 0.000 0.000 1.175 340 A CA 2.304 54.341 52.037 0.000 0.000 0.628 340 A CB -0.985 18.015 19.000 0.000 0.000 0.814 340 A HN 0.413 nan 8.150 nan 0.000 0.444 341 A N 0.056 122.877 122.820 0.001 0.000 1.902 341 A HA -0.082 4.227 4.320 -0.018 0.000 0.217 341 A C 2.113 179.697 177.584 -0.000 0.000 1.181 341 A CA 1.526 53.563 52.037 0.001 0.000 0.623 341 A CB -0.608 18.393 19.000 0.003 0.000 0.818 341 A HN 0.500 nan 8.150 nan 0.000 0.443 342 I N -0.611 119.959 120.570 0.001 0.000 2.226 342 I HA -0.320 3.839 4.170 -0.018 0.000 0.245 342 I C 2.753 178.869 176.117 -0.001 0.000 1.100 342 I CA 1.621 62.921 61.300 0.001 0.000 1.374 342 I CB -0.473 37.528 38.000 0.003 0.000 1.057 342 I HN 0.429 nan 8.210 nan 0.000 0.413 343 Q N 0.530 120.329 119.800 -0.001 0.000 2.167 343 Q HA -0.109 4.220 4.340 -0.018 0.000 0.202 343 Q C 2.378 178.376 176.000 -0.004 0.000 0.970 343 Q CA 1.481 57.282 55.803 -0.002 0.000 0.855 343 Q CB -0.386 28.351 28.738 -0.002 0.000 0.911 343 Q HN 0.638 nan 8.270 nan 0.000 0.438 344 G N 0.877 109.675 108.800 -0.003 0.000 2.421 344 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.216 344 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.216 344 G C 1.513 176.409 174.900 -0.006 0.000 1.171 344 G CA 0.335 45.432 45.100 -0.004 0.000 0.775 344 G HN 0.067 nan 8.290 nan 0.000 0.543 345 R N 0.211 120.707 120.500 -0.007 0.000 2.073 345 R HA -0.035 4.295 4.340 -0.018 0.000 0.234 345 R C 2.827 179.121 176.300 -0.011 0.000 1.134 345 R CA 1.021 57.115 56.100 -0.010 0.000 0.952 345 R CB -1.257 29.037 30.300 -0.010 0.000 0.850 345 R HN 0.323 nan 8.270 nan 0.000 0.433 346 V N 1.210 121.118 119.914 -0.009 0.000 2.380 346 V HA -0.276 3.833 4.120 -0.018 0.000 0.251 346 V C 2.511 178.599 176.094 -0.010 0.000 1.063 346 V CA 1.996 64.291 62.300 -0.009 0.000 1.055 346 V CB -0.932 30.887 31.823 -0.007 0.000 0.657 346 V HN 0.353 nan 8.190 nan 0.000 0.455 347 A N -0.775 122.040 122.820 -0.008 0.000 1.898 347 A HA -0.274 4.035 4.320 -0.018 0.000 0.216 347 A C 2.285 179.863 177.584 -0.009 0.000 1.181 347 A CA 1.881 53.914 52.037 -0.008 0.000 0.620 347 A CB -0.550 18.446 19.000 -0.006 0.000 0.819 347 A HN 0.594 nan 8.150 nan 0.000 0.442 348 Q N -0.162 119.632 119.800 -0.010 0.000 2.061 348 Q HA -0.184 4.145 4.340 -0.018 0.000 0.204 348 Q C 1.949 177.941 176.000 -0.014 0.000 0.984 348 Q CA 2.058 57.854 55.803 -0.011 0.000 0.846 348 Q CB -0.276 28.455 28.738 -0.012 0.000 0.902 348 Q HN 0.717 nan 8.270 nan 0.000 0.421 349 I N 0.074 120.634 120.570 -0.017 0.000 2.353 349 I HA -0.225 3.934 4.170 -0.018 0.000 0.248 349 I C 2.742 178.848 176.117 -0.019 0.000 1.119 349 I CA 0.906 62.193 61.300 -0.021 0.000 1.417 349 I CB -0.424 37.561 38.000 -0.025 0.000 1.078 349 I HN 0.233 nan 8.210 nan 0.000 0.421 350 R N 1.121 121.612 120.500 -0.016 0.000 2.105 350 R HA -0.245 4.084 4.340 -0.018 0.000 0.239 350 R C 2.340 178.633 176.300 -0.012 0.000 1.135 350 R CA 1.770 57.862 56.100 -0.014 0.000 0.967 350 R CB -0.221 30.073 30.300 -0.011 0.000 0.861 350 R HN 0.436 nan 8.270 nan 0.000 0.442 351 Q N 0.333 120.127 119.800 -0.011 0.000 2.046 351 Q HA -0.214 4.115 4.340 -0.018 0.000 0.200 351 Q C 1.972 177.965 176.000 -0.010 0.000 0.975 351 Q CA 1.662 57.460 55.803 -0.009 0.000 0.836 351 Q CB 0.030 28.763 28.738 -0.008 0.000 0.896 351 Q HN 0.511 nan 8.270 nan 0.000 0.428 352 Q N 0.160 119.952 119.800 -0.013 0.000 2.135 352 Q HA -0.177 4.152 4.340 -0.018 0.000 0.204 352 Q C 2.138 178.129 176.000 -0.015 0.000 0.981 352 Q CA 1.643 57.438 55.803 -0.014 0.000 0.856 352 Q CB -0.163 28.564 28.738 -0.019 0.000 0.902 352 Q HN 0.502 nan 8.270 nan 0.000 0.425 353 I N 0.575 121.135 120.570 -0.017 0.000 2.226 353 I HA -0.231 3.928 4.170 -0.018 0.000 0.245 353 I C 2.342 178.453 176.117 -0.011 0.000 1.100 353 I CA 0.882 62.172 61.300 -0.017 0.000 1.374 353 I CB -0.312 37.676 38.000 -0.020 0.000 1.057 353 I HN 0.155 nan 8.210 nan 0.000 0.413 354 E N 1.365 121.559 120.200 -0.009 0.000 2.153 354 E HA -0.212 4.127 4.350 -0.018 0.000 0.194 354 E C 1.379 177.977 176.600 -0.004 0.000 0.988 354 E CA 1.216 57.612 56.400 -0.006 0.000 0.811 354 E CB -0.069 29.628 29.700 -0.005 0.000 0.746 354 E HN 0.693 nan 8.360 nan 0.000 0.466 355 E N -0.226 119.972 120.200 -0.004 0.000 2.423 355 E HA 0.411 4.750 4.350 -0.018 0.000 0.198 355 E C -0.024 176.576 176.600 -0.001 0.000 1.038 355 E CA -0.292 56.107 56.400 -0.002 0.000 1.011 355 E CB 0.487 30.185 29.700 -0.003 0.000 1.118 355 E HN -0.042 nan 8.360 nan 0.000 0.451 356 A N 1.175 123.995 122.820 -0.001 0.000 2.371 356 A HA 0.264 4.573 4.320 -0.018 0.000 0.257 356 A C 1.004 178.593 177.584 0.010 0.000 1.089 356 A CA -0.040 51.999 52.037 0.003 0.000 0.794 356 A CB 0.462 19.462 19.000 -0.000 0.000 1.029 356 A HN 0.329 nan 8.150 nan 0.000 0.488 357 T N -1.638 112.926 114.554 0.016 0.000 3.129 357 T HA 0.450 4.789 4.350 -0.018 0.000 0.267 357 T C 0.196 174.912 174.700 0.027 0.000 1.018 357 T CA 0.378 62.489 62.100 0.018 0.000 0.903 357 T CB -0.870 68.008 68.868 0.016 0.000 1.067 357 T HN 1.503 nan 8.240 nan 0.000 0.549 358 S N -0.829 114.893 115.700 0.037 0.000 2.567 358 S HA 0.365 4.825 4.470 -0.018 0.000 0.270 358 S C -0.433 174.204 174.600 0.062 0.000 1.152 358 S CA -0.791 57.441 58.200 0.054 0.000 0.835 358 S CB 1.284 64.528 63.200 0.074 0.000 1.115 358 S HN -0.089 nan 8.310 nan 0.000 0.459 359 D N 0.402 120.844 120.400 0.070 0.000 2.117 359 D HA -0.113 4.516 4.640 -0.018 0.000 0.197 359 D C 1.435 177.786 176.300 0.084 0.000 0.987 359 D CA 1.798 55.836 54.000 0.064 0.000 0.829 359 D CB -0.264 40.574 40.800 0.063 0.000 0.961 359 D HN 0.660 nan 8.370 nan 0.000 0.460 360 Y N 2.197 122.496 120.300 -0.001 0.000 2.128 360 Y HA -0.236 4.303 4.550 -0.018 0.000 0.284 360 Y C 1.834 177.728 175.900 -0.011 0.000 1.154 360 Y CA 1.782 59.880 58.100 -0.002 0.000 1.149 360 Y CB -0.107 38.353 38.460 0.000 0.000 0.976 360 Y HN -0.151 nan 8.280 nan 0.000 0.505 361 D N -0.223 120.228 120.400 0.085 0.000 2.084 361 D HA -0.203 4.426 4.640 -0.018 0.000 0.194 361 D C 2.298 178.553 176.300 -0.076 0.000 0.990 361 D CA 1.613 55.606 54.000 -0.012 0.000 0.826 361 D CB -0.527 40.299 40.800 0.043 0.000 0.971 361 D HN 0.344 nan 8.370 nan 0.000 0.453 362 R N 0.986 121.463 120.500 -0.038 0.000 2.094 362 R HA -0.189 4.140 4.340 -0.018 0.000 0.239 362 R C 1.985 178.242 176.300 -0.072 0.000 1.137 362 R CA 1.668 57.743 56.100 -0.042 0.000 0.943 362 R CB -0.072 30.218 30.300 -0.017 0.000 0.850 362 R HN 0.229 nan 8.270 nan 0.000 0.433 363 E N 0.646 120.791 120.200 -0.091 0.000 2.021 363 E HA -0.276 4.063 4.350 -0.018 0.000 0.200 363 E C 2.031 178.541 176.600 -0.150 0.000 1.015 363 E CA 2.295 58.630 56.400 -0.110 0.000 0.824 363 E CB -0.181 29.448 29.700 -0.119 0.000 0.762 363 E HN 0.523 nan 8.360 nan 0.000 0.454 364 K N 0.788 121.035 120.400 -0.256 0.000 2.103 364 K HA -0.148 4.161 4.320 -0.018 0.000 0.207 364 K C 2.157 178.666 176.600 -0.152 0.000 1.048 364 K CA 1.144 57.283 56.287 -0.246 0.000 0.930 364 K CB -0.187 32.078 32.500 -0.391 0.000 0.716 364 K HN 0.030 nan 8.250 nan 0.000 0.444 365 L N 2.435 123.581 121.223 -0.129 0.000 2.017 365 L HA -0.188 4.141 4.340 -0.018 0.000 0.208 365 L C 2.810 179.642 176.870 -0.063 0.000 1.073 365 L CA 2.171 56.960 54.840 -0.084 0.000 0.745 365 L CB -1.265 40.756 42.059 -0.064 0.000 0.894 365 L HN 0.557 nan 8.230 nan 0.000 0.432 366 Q N -1.070 118.695 119.800 -0.059 0.000 2.369 366 Q HA -0.154 4.176 4.340 -0.018 0.000 0.206 366 Q C 1.539 177.516 176.000 -0.038 0.000 0.963 366 Q CA 0.867 56.645 55.803 -0.041 0.000 0.894 366 Q CB -0.224 28.494 28.738 -0.033 0.000 0.965 366 Q HN 0.533 nan 8.270 nan 0.000 0.475 367 E N 1.236 121.406 120.200 -0.051 0.000 2.150 367 E HA -0.097 4.242 4.350 -0.018 0.000 0.193 367 E C 2.033 178.615 176.600 -0.030 0.000 0.985 367 E CA 0.649 57.026 56.400 -0.039 0.000 0.814 367 E CB 0.102 29.771 29.700 -0.052 0.000 0.752 367 E HN 0.370 nan 8.360 nan 0.000 0.466 368 R N 0.421 120.896 120.500 -0.042 0.000 2.062 368 R HA -0.098 4.231 4.340 -0.018 0.000 0.229 368 R C 2.702 178.988 176.300 -0.022 0.000 1.128 368 R CA 1.410 57.489 56.100 -0.035 0.000 0.960 368 R CB -0.459 29.811 30.300 -0.050 0.000 0.855 368 R HN 0.166 nan 8.270 nan 0.000 0.432 369 V N -1.417 118.482 119.914 -0.024 0.000 2.515 369 V HA -0.074 4.035 4.120 -0.018 0.000 0.250 369 V C 2.216 178.305 176.094 -0.009 0.000 1.058 369 V CA 1.703 63.994 62.300 -0.016 0.000 1.064 369 V CB -0.836 30.977 31.823 -0.017 0.000 0.675 369 V HN 0.253 nan 8.190 nan 0.000 0.461 370 A N 0.766 123.580 122.820 -0.009 0.000 1.902 370 A HA -0.170 4.139 4.320 -0.018 0.000 0.217 370 A C 2.333 179.920 177.584 0.005 0.000 1.181 370 A CA 2.181 54.216 52.037 -0.003 0.000 0.623 370 A CB -0.553 18.445 19.000 -0.004 0.000 0.818 370 A HN 0.625 nan 8.150 nan 0.000 0.443 371 K N -0.532 119.873 120.400 0.008 0.000 2.002 371 K HA -0.021 4.288 4.320 -0.018 0.000 0.209 371 K C 1.983 178.595 176.600 0.020 0.000 1.048 371 K CA 1.346 57.646 56.287 0.022 0.000 0.930 371 K CB -0.383 32.137 32.500 0.034 0.000 0.714 371 K HN 0.435 nan 8.250 nan 0.000 0.438 372 L N 0.447 121.677 121.223 0.011 0.000 1.988 372 L HA -0.149 4.180 4.340 -0.018 0.000 0.207 372 L C 2.488 179.362 176.870 0.007 0.000 1.071 372 L CA 1.209 56.054 54.840 0.009 0.000 0.744 372 L CB -0.451 41.609 42.059 0.001 0.000 0.893 372 L HN 0.213 nan 8.230 nan 0.000 0.433 373 A N -0.376 122.446 122.820 0.002 0.000 2.168 373 A HA -0.019 4.291 4.320 -0.018 0.000 0.215 373 A C 2.207 179.793 177.584 0.003 0.000 1.152 373 A CA 1.228 53.265 52.037 0.001 0.000 0.716 373 A CB -0.824 18.175 19.000 -0.002 0.000 0.794 373 A HN 0.492 nan 8.150 nan 0.000 0.465 374 G N -0.566 108.237 108.800 0.005 0.000 2.394 374 G HA2 0.370 4.319 3.960 -0.018 0.000 0.214 374 G HA3 0.370 4.319 3.960 -0.018 0.000 0.214 374 G C 1.135 176.039 174.900 0.006 0.000 1.176 374 G CA 0.657 45.760 45.100 0.006 0.000 0.786 374 G HN 1.689 nan 8.290 nan 0.000 0.533 375 G N -1.749 107.056 108.800 0.009 0.000 2.828 375 G HA2 0.043 3.992 3.960 -0.018 0.000 0.463 375 G HA3 0.043 3.992 3.960 -0.018 0.000 0.463 375 G C -0.678 174.225 174.900 0.006 0.000 1.394 375 G CA -0.350 44.754 45.100 0.007 0.000 0.862 375 G HN 1.015 nan 8.290 nan 0.000 0.540 376 V N 0.401 120.317 119.914 0.003 0.000 2.540 376 V HA 0.751 4.861 4.120 -0.018 0.000 0.302 376 V C 0.802 176.894 176.094 -0.004 0.000 1.035 376 V CA -0.079 62.221 62.300 -0.001 0.000 0.873 376 V CB 1.540 33.362 31.823 -0.002 0.000 0.992 376 V HN 2.058 nan 8.190 nan 0.000 0.428 377 A N 4.659 127.475 122.820 -0.006 0.000 2.269 377 A HA 0.698 5.007 4.320 -0.018 0.000 0.302 377 A C -0.441 177.136 177.584 -0.013 0.000 1.266 377 A CA -0.344 51.688 52.037 -0.009 0.000 0.894 377 A CB 0.488 19.483 19.000 -0.009 0.000 1.147 377 A HN 0.697 nan 8.150 nan 0.000 0.537 378 V N 5.066 124.973 119.914 -0.013 0.000 2.370 378 V HA 0.280 4.389 4.120 -0.018 0.000 0.279 378 V C 0.052 176.136 176.094 -0.017 0.000 1.029 378 V CA -0.129 62.162 62.300 -0.015 0.000 0.870 378 V CB 0.926 32.741 31.823 -0.014 0.000 0.984 378 V HN 0.729 nan 8.190 nan 0.000 0.451 379 I N 5.922 126.479 120.570 -0.021 0.000 2.331 379 I HA 0.405 4.565 4.170 -0.018 0.000 0.292 379 I C 0.075 176.179 176.117 -0.021 0.000 0.998 379 I CA -0.569 60.717 61.300 -0.022 0.000 1.267 379 I CB 1.145 39.127 38.000 -0.029 0.000 1.386 379 I HN 0.414 nan 8.210 nan 0.000 0.476 380 K N 6.694 127.084 120.400 -0.018 0.000 2.389 380 K HA 0.354 4.663 4.320 -0.018 0.000 0.261 380 K C -0.777 175.814 176.600 -0.016 0.000 1.014 380 K CA -0.656 55.621 56.287 -0.016 0.000 0.920 380 K CB 1.851 34.343 32.500 -0.014 0.000 1.149 380 K HN 0.300 nan 8.250 nan 0.000 0.444 381 V N 2.822 122.725 119.914 -0.017 0.000 2.397 381 V HA 0.151 4.261 4.120 -0.018 0.000 0.262 381 V C 1.042 177.128 176.094 -0.013 0.000 1.047 381 V CA -0.347 61.943 62.300 -0.016 0.000 1.003 381 V CB 0.438 32.250 31.823 -0.018 0.000 1.037 381 V HN 0.786 nan 8.190 nan 0.000 0.480 382 G N 3.428 112.221 108.800 -0.012 0.000 2.437 382 G HA2 0.818 4.768 3.960 -0.018 0.000 0.319 382 G HA3 0.818 4.768 3.960 -0.018 0.000 0.319 382 G C -0.384 174.511 174.900 -0.009 0.000 1.158 382 G CA 0.185 45.279 45.100 -0.010 0.000 0.899 382 G HN 1.160 nan 8.290 nan 0.000 0.502 383 A N -0.879 121.937 122.820 -0.008 0.000 2.536 383 A HA 0.773 5.082 4.320 -0.018 0.000 0.293 383 A C 0.778 178.359 177.584 -0.006 0.000 1.119 383 A CA 0.433 52.465 52.037 -0.007 0.000 0.654 383 A CB 0.357 19.352 19.000 -0.007 0.000 1.291 383 A HN 1.780 nan 8.150 nan 0.000 0.439 384 A N -0.671 122.146 122.820 -0.005 0.000 1.975 384 A HA 0.451 4.760 4.320 -0.018 0.000 0.215 384 A C 1.219 178.800 177.584 -0.004 0.000 1.170 384 A CA 2.250 54.285 52.037 -0.005 0.000 0.656 384 A CB -0.506 18.491 19.000 -0.004 0.000 0.821 384 A HN 2.149 nan 8.150 nan 0.000 0.449 385 T N -4.371 110.180 114.554 -0.004 0.000 2.906 385 T HA 0.461 4.800 4.350 -0.018 0.000 0.295 385 T C 0.375 175.073 174.700 -0.004 0.000 1.061 385 T CA 0.030 62.128 62.100 -0.003 0.000 1.000 385 T CB 1.909 70.775 68.868 -0.003 0.000 1.103 385 T HN 0.230 nan 8.240 nan 0.000 0.486 386 E N 0.551 120.749 120.200 -0.003 0.000 2.160 386 E HA -0.134 4.205 4.350 -0.018 0.000 0.195 386 E C 1.711 178.309 176.600 -0.003 0.000 0.991 386 E CA 1.313 57.711 56.400 -0.003 0.000 0.810 386 E CB -0.145 29.554 29.700 -0.002 0.000 0.742 386 E HN 0.577 nan 8.360 nan 0.000 0.466 387 V N 1.048 120.960 119.914 -0.002 0.000 2.270 387 V HA -0.243 3.866 4.120 -0.018 0.000 0.245 387 V C 2.092 178.184 176.094 -0.003 0.000 1.043 387 V CA 2.162 64.461 62.300 -0.002 0.000 1.014 387 V CB -0.631 31.192 31.823 -0.001 0.000 0.645 387 V HN 0.263 nan 8.190 nan 0.000 0.447 388 E N -0.169 120.028 120.200 -0.004 0.000 2.058 388 E HA -0.272 4.067 4.350 -0.018 0.000 0.194 388 E C 2.236 178.832 176.600 -0.006 0.000 0.997 388 E CA 1.693 58.090 56.400 -0.005 0.000 0.801 388 E CB -0.310 29.387 29.700 -0.005 0.000 0.746 388 E HN 0.420 nan 8.360 nan 0.000 0.450 389 M N 1.148 120.744 119.600 -0.006 0.000 2.082 389 M HA -0.216 4.253 4.480 -0.018 0.000 0.258 389 M C 1.691 177.986 176.300 -0.008 0.000 1.069 389 M CA 1.692 56.987 55.300 -0.008 0.000 1.102 389 M CB -0.238 32.358 32.600 -0.007 0.000 1.336 389 M HN -0.110 nan 8.290 nan 0.000 0.404 390 K N 0.589 120.986 120.400 -0.006 0.000 2.097 390 K HA -0.122 4.187 4.320 -0.018 0.000 0.206 390 K C 1.881 178.477 176.600 -0.006 0.000 1.049 390 K CA 1.524 57.808 56.287 -0.006 0.000 0.933 390 K CB -0.519 31.979 32.500 -0.004 0.000 0.717 390 K HN 0.595 nan 8.250 nan 0.000 0.442 391 E N 0.556 120.752 120.200 -0.006 0.000 2.072 391 E HA -0.139 4.200 4.350 -0.018 0.000 0.190 391 E C 2.095 178.690 176.600 -0.009 0.000 0.982 391 E CA 0.873 57.269 56.400 -0.006 0.000 0.803 391 E CB -0.019 29.678 29.700 -0.005 0.000 0.755 391 E HN 0.218 nan 8.360 nan 0.000 0.453 392 K N 1.739 122.132 120.400 -0.010 0.000 2.057 392 K HA -0.212 4.097 4.320 -0.018 0.000 0.207 392 K C 2.187 178.777 176.600 -0.017 0.000 1.049 392 K CA 1.336 57.615 56.287 -0.013 0.000 0.931 392 K CB 0.013 32.505 32.500 -0.013 0.000 0.714 392 K HN -0.109 nan 8.250 nan 0.000 0.440 393 K N 0.209 120.599 120.400 -0.017 0.000 2.063 393 K HA -0.177 4.132 4.320 -0.018 0.000 0.208 393 K C 1.943 178.529 176.600 -0.023 0.000 1.048 393 K CA 1.403 57.678 56.287 -0.021 0.000 0.928 393 K CB -0.213 32.277 32.500 -0.016 0.000 0.713 393 K HN 0.241 nan 8.250 nan 0.000 0.442 394 A N 1.407 124.217 122.820 -0.015 0.000 1.877 394 A HA -0.160 4.149 4.320 -0.018 0.000 0.216 394 A C 2.114 179.688 177.584 -0.017 0.000 1.186 394 A CA 1.449 53.480 52.037 -0.011 0.000 0.620 394 A CB -0.499 18.499 19.000 -0.004 0.000 0.822 394 A HN 0.331 nan 8.150 nan 0.000 0.443 395 R N -0.702 119.787 120.500 -0.018 0.000 2.091 395 R HA -0.106 4.223 4.340 -0.018 0.000 0.238 395 R C 2.062 178.340 176.300 -0.036 0.000 1.136 395 R CA 1.551 57.639 56.100 -0.020 0.000 0.959 395 R CB -0.568 29.722 30.300 -0.017 0.000 0.856 395 R HN 0.415 nan 8.270 nan 0.000 0.437 396 V N 1.282 121.170 119.914 -0.043 0.000 2.343 396 V HA -0.236 3.873 4.120 -0.018 0.000 0.247 396 V C 1.979 178.008 176.094 -0.108 0.000 1.051 396 V CA 1.848 64.110 62.300 -0.062 0.000 1.036 396 V CB -0.433 31.358 31.823 -0.053 0.000 0.654 396 V HN 0.380 nan 8.190 nan 0.000 0.451 397 E N -0.094 120.039 120.200 -0.112 0.000 2.077 397 E HA -0.225 4.114 4.350 -0.018 0.000 0.193 397 E C 1.964 178.406 176.600 -0.263 0.000 0.989 397 E CA 1.477 57.757 56.400 -0.201 0.000 0.800 397 E CB -0.206 29.441 29.700 -0.088 0.000 0.746 397 E HN 0.601 nan 8.360 nan 0.000 0.452 398 D N 0.665 121.015 120.400 -0.083 0.000 2.084 398 D HA -0.121 4.508 4.640 -0.018 0.000 0.196 398 D C 1.978 178.259 176.300 -0.031 0.000 0.985 398 D CA 1.426 55.425 54.000 -0.002 0.000 0.826 398 D CB -0.422 40.389 40.800 0.019 0.000 0.978 398 D HN 0.151 nan 8.370 nan 0.000 0.456 399 A N 0.844 123.634 122.820 -0.050 0.000 1.940 399 A HA -0.172 4.137 4.320 -0.018 0.000 0.219 399 A C 2.160 179.707 177.584 -0.062 0.000 1.176 399 A CA 1.152 53.165 52.037 -0.040 0.000 0.631 399 A CB -0.773 18.204 19.000 -0.038 0.000 0.814 399 A HN 0.239 nan 8.150 nan 0.000 0.446 400 L N -0.408 120.731 121.223 -0.139 0.000 2.042 400 L HA -0.193 4.136 4.340 -0.018 0.000 0.210 400 L C 2.232 179.032 176.870 -0.117 0.000 1.076 400 L CA 2.534 57.275 54.840 -0.165 0.000 0.749 400 L CB -0.945 40.955 42.059 -0.265 0.000 0.893 400 L HN 0.604 nan 8.230 nan 0.000 0.432 401 H N -1.300 117.767 119.070 -0.004 0.000 2.357 401 H HA 0.012 4.557 4.556 -0.018 0.000 0.301 401 H C 2.170 177.498 175.328 0.000 0.000 1.082 401 H CA 0.924 56.971 56.048 -0.003 0.000 1.342 401 H CB -0.119 29.641 29.762 -0.004 0.000 1.389 401 H HN 0.499 nan 8.280 nan 0.000 0.511 402 A N 0.415 123.299 122.820 0.107 0.000 1.902 402 A HA -0.195 4.114 4.320 -0.018 0.000 0.217 402 A C 2.330 179.938 177.584 0.041 0.000 1.181 402 A CA 2.110 54.184 52.037 0.062 0.000 0.623 402 A CB -0.908 18.115 19.000 0.038 0.000 0.818 402 A HN 0.379 nan 8.150 nan 0.000 0.443 403 T N -0.704 113.865 114.554 0.025 0.000 2.777 403 T HA -0.111 4.228 4.350 -0.018 0.000 0.266 403 T C 2.103 176.816 174.700 0.023 0.000 1.040 403 T CA 1.584 63.693 62.100 0.015 0.000 1.141 403 T CB -0.216 68.651 68.868 -0.001 0.000 0.868 403 T HN 0.501 nan 8.240 nan 0.000 0.444 404 R N 2.103 122.623 120.500 0.034 0.000 2.081 404 R HA 0.092 4.422 4.340 -0.018 0.000 0.235 404 R C 2.319 178.642 176.300 0.039 0.000 1.131 404 R CA 1.788 57.911 56.100 0.039 0.000 0.960 404 R CB -1.053 29.284 30.300 0.061 0.000 0.856 404 R HN 0.334 nan 8.270 nan 0.000 0.436 405 A N 0.112 122.960 122.820 0.047 0.000 1.933 405 A HA 0.016 4.325 4.320 -0.018 0.000 0.218 405 A C 2.352 179.953 177.584 0.028 0.000 1.175 405 A CA 1.665 53.725 52.037 0.038 0.000 0.628 405 A CB -0.923 18.103 19.000 0.042 0.000 0.814 405 A HN 0.492 nan 8.150 nan 0.000 0.444 406 A N -0.016 122.819 122.820 0.026 0.000 1.898 406 A HA 0.029 4.338 4.320 -0.018 0.000 0.216 406 A C 2.317 179.911 177.584 0.017 0.000 1.181 406 A CA 1.971 54.020 52.037 0.020 0.000 0.620 406 A CB -1.170 17.840 19.000 0.017 0.000 0.819 406 A HN 1.141 nan 8.150 nan 0.000 0.442 407 V N -1.938 117.986 119.914 0.016 0.000 2.515 407 V HA -0.206 3.903 4.120 -0.018 0.000 0.250 407 V C 1.849 177.951 176.094 0.014 0.000 1.058 407 V CA 2.271 64.579 62.300 0.014 0.000 1.064 407 V CB -0.969 30.861 31.823 0.012 0.000 0.675 407 V HN 0.596 nan 8.190 nan 0.000 0.461 408 E N 0.717 120.927 120.200 0.017 0.000 2.047 408 E HA -0.129 4.210 4.350 -0.018 0.000 0.191 408 E C 1.608 178.217 176.600 0.014 0.000 0.987 408 E CA 1.732 58.141 56.400 0.016 0.000 0.799 408 E CB -0.045 29.667 29.700 0.019 0.000 0.752 408 E HN 0.769 nan 8.360 nan 0.000 0.449 409 E N -0.636 119.573 120.200 0.015 0.000 2.810 409 E HA 0.246 4.585 4.350 -0.018 0.000 0.214 409 E C 0.090 176.697 176.600 0.013 0.000 0.980 409 E CA 0.052 56.459 56.400 0.013 0.000 1.159 409 E CB 1.539 31.246 29.700 0.013 0.000 1.047 409 E HN 0.259 nan 8.360 nan 0.000 0.484 410 G N 0.567 109.375 108.800 0.013 0.000 2.632 410 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.224 410 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.224 410 G C -0.798 174.110 174.900 0.014 0.000 1.341 410 G CA -0.354 44.754 45.100 0.013 0.000 0.880 410 G HN 0.169 nan 8.290 nan 0.000 0.566 411 V N -0.316 119.607 119.914 0.014 0.000 3.049 411 V HA 0.811 4.920 4.120 -0.018 0.000 0.309 411 V C 0.138 176.241 176.094 0.016 0.000 1.148 411 V CA 0.221 62.530 62.300 0.015 0.000 0.990 411 V CB 1.995 33.826 31.823 0.013 0.000 1.039 411 V HN 2.088 nan 8.190 nan 0.000 0.430 412 V N 1.832 121.756 119.914 0.016 0.000 3.130 412 V HA 0.959 5.068 4.120 -0.018 0.000 0.310 412 V C 0.126 176.230 176.094 0.017 0.000 1.158 412 V CA -0.840 61.471 62.300 0.018 0.000 1.029 412 V CB 1.612 33.446 31.823 0.019 0.000 1.057 412 V HN 1.519 nan 8.190 nan 0.000 0.436 413 A N 1.500 124.332 122.820 0.020 0.000 2.561 413 A HA 0.545 4.855 4.320 -0.018 0.000 0.251 413 A C 0.985 178.577 177.584 0.013 0.000 1.062 413 A CA 0.816 52.864 52.037 0.017 0.000 0.761 413 A CB -0.853 18.162 19.000 0.024 0.000 0.986 413 A HN 1.987 nan 8.150 nan 0.000 0.510 414 G N 1.254 110.058 108.800 0.006 0.000 2.489 414 G HA2 0.514 4.463 3.960 -0.018 0.000 0.271 414 G HA3 0.514 4.463 3.960 -0.018 0.000 0.271 414 G C 1.208 176.110 174.900 0.003 0.000 1.427 414 G CA -0.038 45.065 45.100 0.005 0.000 1.057 414 G HN 2.267 nan 8.290 nan 0.000 0.532 415 G N -2.148 106.654 108.800 0.003 0.000 2.203 415 G HA2 0.221 4.170 3.960 -0.018 0.000 0.263 415 G HA3 0.221 4.170 3.960 -0.018 0.000 0.263 415 G C 1.460 176.371 174.900 0.018 0.000 1.012 415 G CA 1.158 46.263 45.100 0.009 0.000 0.749 415 G HN 2.484 nan 8.290 nan 0.000 0.512 416 G N -2.921 105.888 108.800 0.015 0.000 2.153 416 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.252 416 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.252 416 G C 1.165 176.076 174.900 0.017 0.000 0.994 416 G CA 1.045 46.155 45.100 0.016 0.000 0.698 416 G HN 1.471 nan 8.290 nan 0.000 0.521 417 V N 0.052 119.977 119.914 0.018 0.000 2.599 417 V HA 0.177 4.286 4.120 -0.018 0.000 0.245 417 V C 3.093 179.202 176.094 0.026 0.000 1.046 417 V CA 2.364 64.677 62.300 0.021 0.000 1.065 417 V CB -0.662 31.169 31.823 0.013 0.000 0.703 417 V HN 0.788 nan 8.190 nan 0.000 0.464 418 A N 0.318 123.153 122.820 0.024 0.000 1.883 418 A HA -0.196 4.113 4.320 -0.018 0.000 0.217 418 A C 2.228 179.827 177.584 0.024 0.000 1.186 418 A CA 1.954 54.006 52.037 0.026 0.000 0.624 418 A CB -0.620 18.393 19.000 0.022 0.000 0.822 418 A HN 0.476 nan 8.150 nan 0.000 0.444 419 L N -1.031 120.205 121.223 0.021 0.000 2.046 419 L HA -0.127 4.202 4.340 -0.018 0.000 0.208 419 L C 2.509 179.391 176.870 0.021 0.000 1.077 419 L CA 1.435 56.286 54.840 0.019 0.000 0.747 419 L CB -0.334 41.735 42.059 0.018 0.000 0.896 419 L HN 0.479 nan 8.230 nan 0.000 0.432 420 I N -0.644 119.940 120.570 0.023 0.000 2.676 420 I HA -0.247 3.912 4.170 -0.018 0.000 0.259 420 I C 2.649 178.786 176.117 0.034 0.000 1.194 420 I CA 0.578 61.893 61.300 0.026 0.000 1.473 420 I CB 0.056 38.071 38.000 0.025 0.000 1.096 420 I HN 0.191 nan 8.210 nan 0.000 0.443 421 R N 0.670 121.192 120.500 0.037 0.000 2.056 421 R HA -0.136 4.193 4.340 -0.018 0.000 0.227 421 R C 2.282 178.603 176.300 0.035 0.000 1.149 421 R CA 2.376 58.503 56.100 0.044 0.000 0.937 421 R CB -0.881 29.448 30.300 0.048 0.000 0.835 421 R HN 0.341 nan 8.270 nan 0.000 0.430 422 V N -0.772 119.159 119.914 0.028 0.000 2.469 422 V HA -0.132 3.977 4.120 -0.018 0.000 0.251 422 V C 2.106 178.212 176.094 0.019 0.000 1.064 422 V CA 1.928 64.241 62.300 0.022 0.000 1.066 422 V CB -1.287 30.546 31.823 0.017 0.000 0.667 422 V HN 0.384 nan 8.190 nan 0.000 0.461 423 A N 1.699 124.531 122.820 0.020 0.000 1.898 423 A HA -0.131 4.178 4.320 -0.018 0.000 0.216 423 A C 2.567 180.162 177.584 0.018 0.000 1.181 423 A CA 2.395 54.442 52.037 0.017 0.000 0.620 423 A CB -1.055 17.955 19.000 0.017 0.000 0.819 423 A HN 0.958 nan 8.150 nan 0.000 0.442 424 S N 0.202 115.916 115.700 0.024 0.000 2.419 424 S HA -0.159 4.300 4.470 -0.018 0.000 0.233 424 S C 1.728 176.340 174.600 0.020 0.000 1.016 424 S CA 1.402 59.617 58.200 0.024 0.000 0.974 424 S CB -0.288 62.932 63.200 0.033 0.000 0.786 424 S HN 0.650 nan 8.310 nan 0.000 0.492 425 K N 1.416 121.828 120.400 0.020 0.000 2.031 425 K HA 0.170 4.479 4.320 -0.018 0.000 0.205 425 K C 1.393 178.000 176.600 0.013 0.000 1.049 425 K CA 0.945 57.242 56.287 0.017 0.000 0.939 425 K CB -0.458 32.052 32.500 0.017 0.000 0.717 425 K HN 0.360 nan 8.250 nan 0.000 0.438 426 L N 1.345 122.576 121.223 0.012 0.000 2.762 426 L HA 0.057 4.386 4.340 -0.018 0.000 0.250 426 L C 1.752 178.627 176.870 0.008 0.000 1.160 426 L CA -0.372 54.474 54.840 0.009 0.000 0.951 426 L CB -0.610 41.454 42.059 0.008 0.000 1.148 426 L HN 0.163 nan 8.230 nan 0.000 0.424 427 A N -0.514 122.311 122.820 0.009 0.000 2.172 427 A HA -0.125 4.184 4.320 -0.018 0.000 0.216 427 A C 1.575 179.163 177.584 0.006 0.000 1.154 427 A CA 1.118 53.160 52.037 0.008 0.000 0.701 427 A CB -0.133 18.872 19.000 0.009 0.000 0.789 427 A HN 0.370 nan 8.150 nan 0.000 0.465 428 D N -1.081 119.323 120.400 0.006 0.000 2.398 428 D HA 0.153 4.782 4.640 -0.018 0.000 0.210 428 D C 0.049 176.351 176.300 0.004 0.000 1.094 428 D CA -0.245 53.758 54.000 0.005 0.000 0.839 428 D CB 0.170 40.973 40.800 0.004 0.000 0.963 428 D HN 0.320 nan 8.370 nan 0.000 0.506 429 L N 1.896 123.121 121.223 0.004 0.000 2.453 429 L HA 0.114 4.444 4.340 -0.018 0.000 0.272 429 L C 0.190 177.062 176.870 0.003 0.000 1.182 429 L CA 0.613 55.456 54.840 0.004 0.000 0.858 429 L CB 0.173 42.234 42.059 0.004 0.000 1.120 429 L HN -0.202 nan 8.230 nan 0.000 0.474 430 R N 2.874 123.376 120.500 0.003 0.000 2.869 430 R HA 0.798 5.127 4.340 -0.018 0.000 0.263 430 R C -0.409 175.892 176.300 0.002 0.000 1.066 430 R CA -0.444 55.658 56.100 0.003 0.000 0.960 430 R CB 1.298 31.599 30.300 0.002 0.000 1.221 430 R HN 0.796 nan 8.270 nan 0.000 0.474 431 G N -0.646 108.155 108.800 0.002 0.000 3.105 431 G HA2 0.261 4.210 3.960 -0.018 0.000 0.277 431 G HA3 0.261 4.210 3.960 -0.018 0.000 0.277 431 G C -0.056 174.846 174.900 0.002 0.000 1.375 431 G CA -0.426 44.675 45.100 0.002 0.000 0.962 431 G HN 0.381 nan 8.290 nan 0.000 0.541 432 Q N -0.668 119.133 119.800 0.002 0.000 2.297 432 Q HA -0.049 4.280 4.340 -0.018 0.000 0.208 432 Q C 0.384 176.385 176.000 0.002 0.000 0.981 432 Q CA 1.672 57.476 55.803 0.002 0.000 0.876 432 Q CB -0.188 28.551 28.738 0.002 0.000 0.921 432 Q HN 0.622 nan 8.270 nan 0.000 0.446 433 N N -2.972 115.729 118.700 0.002 0.000 3.261 433 N HA 0.027 4.757 4.740 -0.018 0.000 0.248 433 N C -0.231 175.280 175.510 0.002 0.000 1.498 433 N CA -0.552 52.499 53.050 0.002 0.000 0.884 433 N CB 0.423 38.911 38.487 0.002 0.000 1.428 433 N HN -0.253 nan 8.380 nan 0.000 0.517 434 E N -0.223 119.979 120.200 0.002 0.000 2.085 434 E HA -0.154 4.185 4.350 -0.018 0.000 0.194 434 E C 0.510 177.112 176.600 0.003 0.000 0.994 434 E CA 1.833 58.234 56.400 0.002 0.000 0.801 434 E CB -0.351 29.350 29.700 0.002 0.000 0.743 434 E HN 0.592 nan 8.360 nan 0.000 0.453 435 D N 0.164 120.566 120.400 0.003 0.000 2.104 435 D HA -0.170 4.459 4.640 -0.018 0.000 0.194 435 D C 1.939 178.242 176.300 0.004 0.000 0.994 435 D CA 1.129 55.131 54.000 0.003 0.000 0.830 435 D CB -0.293 40.509 40.800 0.004 0.000 0.959 435 D HN 0.381 nan 8.370 nan 0.000 0.452 436 Q N 0.120 119.922 119.800 0.003 0.000 2.181 436 Q HA -0.137 4.192 4.340 -0.018 0.000 0.205 436 Q C 1.815 177.817 176.000 0.003 0.000 0.980 436 Q CA 0.953 56.758 55.803 0.003 0.000 0.862 436 Q CB -0.295 28.444 28.738 0.003 0.000 0.905 436 Q HN 0.474 nan 8.270 nan 0.000 0.429 437 N N 0.150 118.852 118.700 0.003 0.000 2.106 437 N HA -0.136 4.593 4.740 -0.018 0.000 0.188 437 N C 2.011 177.523 175.510 0.004 0.000 1.029 437 N CA 1.221 54.273 53.050 0.003 0.000 0.848 437 N CB -0.103 38.386 38.487 0.003 0.000 1.007 437 N HN 0.132 nan 8.380 nan 0.000 0.423 438 V N 0.143 120.059 119.914 0.004 0.000 2.594 438 V HA -0.024 4.086 4.120 -0.018 0.000 0.253 438 V C 1.981 178.078 176.094 0.005 0.000 1.069 438 V CA 2.110 64.413 62.300 0.004 0.000 1.082 438 V CB -1.167 30.658 31.823 0.004 0.000 0.680 438 V HN 0.275 nan 8.190 nan 0.000 0.469 439 G N 0.407 109.210 108.800 0.005 0.000 2.421 439 G HA2 -0.207 3.743 3.960 -0.018 0.000 0.216 439 G HA3 -0.207 3.743 3.960 -0.018 0.000 0.216 439 G C 1.554 176.457 174.900 0.005 0.000 1.171 439 G CA 1.325 46.429 45.100 0.005 0.000 0.775 439 G HN 0.563 nan 8.290 nan 0.000 0.543 440 I N 0.344 120.916 120.570 0.004 0.000 2.163 440 I HA -0.160 3.999 4.170 -0.018 0.000 0.243 440 I C 2.761 178.881 176.117 0.005 0.000 1.085 440 I CA 1.068 62.370 61.300 0.004 0.000 1.347 440 I CB -0.126 37.876 38.000 0.004 0.000 1.044 440 I HN 0.010 nan 8.210 nan 0.000 0.408 441 K N 0.604 121.007 120.400 0.005 0.000 2.063 441 K HA -0.106 4.203 4.320 -0.018 0.000 0.208 441 K C 2.133 178.736 176.600 0.006 0.000 1.048 441 K CA 1.031 57.321 56.287 0.006 0.000 0.928 441 K CB -0.896 31.607 32.500 0.005 0.000 0.713 441 K HN 0.198 nan 8.250 nan 0.000 0.442 442 V N 1.673 121.591 119.914 0.006 0.000 2.282 442 V HA -0.297 3.812 4.120 -0.018 0.000 0.249 442 V C 2.465 178.563 176.094 0.008 0.000 1.057 442 V CA 2.168 64.472 62.300 0.007 0.000 1.032 442 V CB -0.815 31.012 31.823 0.007 0.000 0.645 442 V HN 0.334 nan 8.190 nan 0.000 0.447 443 A N -0.510 122.315 122.820 0.007 0.000 1.898 443 A HA -0.115 4.195 4.320 -0.018 0.000 0.216 443 A C 2.189 179.778 177.584 0.008 0.000 1.181 443 A CA 1.669 53.711 52.037 0.008 0.000 0.620 443 A CB -0.493 18.511 19.000 0.006 0.000 0.819 443 A HN 0.504 nan 8.150 nan 0.000 0.442 444 L N -1.043 120.184 121.223 0.008 0.000 2.046 444 L HA -0.181 4.148 4.340 -0.018 0.000 0.208 444 L C 2.810 179.686 176.870 0.009 0.000 1.077 444 L CA 1.845 56.690 54.840 0.009 0.000 0.747 444 L CB -0.526 41.539 42.059 0.009 0.000 0.896 444 L HN 0.463 nan 8.230 nan 0.000 0.432 445 R N 0.488 120.993 120.500 0.008 0.000 2.115 445 R HA -0.129 4.200 4.340 -0.018 0.000 0.230 445 R C 2.281 178.586 176.300 0.008 0.000 1.111 445 R CA 1.226 57.330 56.100 0.008 0.000 0.976 445 R CB -0.153 30.151 30.300 0.006 0.000 0.870 445 R HN 0.329 nan 8.270 nan 0.000 0.445 446 A N 0.692 123.517 122.820 0.009 0.000 2.015 446 A HA -0.104 4.205 4.320 -0.018 0.000 0.219 446 A C 2.027 179.617 177.584 0.011 0.000 1.163 446 A CA 1.107 53.150 52.037 0.010 0.000 0.646 446 A CB -0.324 18.682 19.000 0.011 0.000 0.806 446 A HN 0.346 nan 8.150 nan 0.000 0.448 447 M N -0.622 118.985 119.600 0.011 0.000 2.549 447 M HA -0.084 4.385 4.480 -0.018 0.000 0.260 447 M C 1.241 177.548 176.300 0.012 0.000 1.076 447 M CA 0.949 56.256 55.300 0.012 0.000 1.090 447 M CB -0.190 32.418 32.600 0.013 0.000 1.418 447 M HN 0.466 nan 8.290 nan 0.000 0.486 448 E N 0.102 120.307 120.200 0.010 0.000 2.447 448 E HA 0.076 4.415 4.350 -0.018 0.000 0.195 448 E C 2.021 178.623 176.600 0.003 0.000 1.028 448 E CA 0.292 56.696 56.400 0.007 0.000 0.876 448 E CB 0.153 29.856 29.700 0.005 0.000 0.885 448 E HN 0.455 nan 8.360 nan 0.000 0.500 449 A N 2.505 125.328 122.820 0.005 0.000 1.865 449 A HA -0.140 4.169 4.320 -0.018 0.000 0.217 449 A C -0.298 177.287 177.584 0.003 0.000 1.191 449 A CA 1.352 53.391 52.037 0.003 0.000 0.623 449 A CB -1.458 17.546 19.000 0.006 0.000 0.826 449 A HN 0.114 nan 8.150 nan 0.000 0.444 450 P HA -0.165 nan 4.420 nan 0.000 0.214 450 P C 1.767 179.069 177.300 0.004 0.000 1.163 450 P CA 1.158 64.263 63.100 0.007 0.000 0.889 450 P CB -0.109 31.598 31.700 0.012 0.000 0.790 451 L N -0.241 120.984 121.223 0.002 0.000 2.012 451 L HA -0.163 4.166 4.340 -0.018 0.000 0.210 451 L C 2.318 179.175 176.870 -0.022 0.000 1.073 451 L CA 1.912 56.750 54.840 -0.004 0.000 0.748 451 L CB -0.796 41.260 42.059 -0.005 0.000 0.891 451 L HN -0.203 nan 8.230 nan 0.000 0.431 452 R N -1.045 119.440 120.500 -0.024 0.000 2.127 452 R HA -0.213 4.116 4.340 -0.018 0.000 0.238 452 R C 2.285 178.570 176.300 -0.026 0.000 1.134 452 R CA 1.395 57.474 56.100 -0.034 0.000 0.975 452 R CB -0.465 29.821 30.300 -0.024 0.000 0.865 452 R HN 0.420 nan 8.270 nan 0.000 0.447 453 Q N 1.304 121.097 119.800 -0.012 0.000 2.046 453 Q HA -0.068 4.261 4.340 -0.018 0.000 0.200 453 Q C 1.902 177.900 176.000 -0.004 0.000 0.975 453 Q CA 1.558 57.357 55.803 -0.007 0.000 0.836 453 Q CB -0.212 28.526 28.738 -0.001 0.000 0.896 453 Q HN 0.330 nan 8.270 nan 0.000 0.428 454 I N -0.428 120.143 120.570 0.001 0.000 2.151 454 I HA -0.293 3.866 4.170 -0.018 0.000 0.243 454 I C 2.023 178.151 176.117 0.018 0.000 1.080 454 I CA 1.233 62.542 61.300 0.015 0.000 1.339 454 I CB -0.344 37.672 38.000 0.027 0.000 1.039 454 I HN 0.070 nan 8.210 nan 0.000 0.409 455 V N 0.470 120.375 119.914 -0.014 0.000 2.626 455 V HA -0.231 3.878 4.120 -0.018 0.000 0.252 455 V C 2.275 178.347 176.094 -0.036 0.000 1.067 455 V CA 1.201 63.467 62.300 -0.056 0.000 1.081 455 V CB -0.409 31.300 31.823 -0.190 0.000 0.686 455 V HN 0.344 nan 8.190 nan 0.000 0.468 456 L N 0.791 121.998 121.223 -0.026 0.000 2.056 456 L HA -0.082 4.247 4.340 -0.018 0.000 0.207 456 L C 2.136 179.004 176.870 -0.004 0.000 1.078 456 L CA 1.854 56.684 54.840 -0.017 0.000 0.749 456 L CB -0.787 41.264 42.059 -0.013 0.000 0.901 456 L HN 0.289 nan 8.230 nan 0.000 0.433 457 N N -1.311 117.390 118.700 0.002 0.000 2.453 457 N HA -0.136 4.593 4.740 -0.018 0.000 0.183 457 N C 1.580 177.098 175.510 0.014 0.000 1.041 457 N CA 1.269 54.323 53.050 0.007 0.000 0.900 457 N CB -0.575 37.917 38.487 0.008 0.000 0.961 457 N HN 0.408 nan 8.380 nan 0.000 0.443 458 C N -0.552 118.761 119.300 0.022 0.000 2.626 458 C HA 0.264 4.713 4.460 -0.018 0.000 0.266 458 C C 1.709 176.715 174.990 0.027 0.000 1.317 458 C CA 0.247 59.288 59.018 0.038 0.000 1.716 458 C CB -1.113 26.678 27.740 0.085 0.000 1.819 458 C HN 0.604 nan 8.230 nan 0.000 0.578 459 G N 1.122 109.929 108.800 0.013 0.000 2.148 459 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.254 459 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.254 459 G C -0.157 174.746 174.900 0.006 0.000 0.981 459 G CA 0.366 45.471 45.100 0.009 0.000 0.670 459 G HN 0.511 nan 8.290 nan 0.000 0.528 460 E N 0.311 120.508 120.200 -0.004 0.000 2.254 460 E HA 0.434 4.773 4.350 -0.018 0.000 0.258 460 E C 0.293 176.865 176.600 -0.046 0.000 1.033 460 E CA -0.733 55.653 56.400 -0.024 0.000 0.893 460 E CB 0.556 30.227 29.700 -0.049 0.000 1.204 460 E HN 0.511 nan 8.360 nan 0.000 0.425 461 E N 2.622 122.791 120.200 -0.051 0.000 2.052 461 E HA 0.090 4.429 4.350 -0.018 0.000 0.283 461 E C -1.549 175.004 176.600 -0.078 0.000 1.071 461 E CA -1.558 54.814 56.400 -0.047 0.000 0.851 461 E CB 0.898 30.583 29.700 -0.025 0.000 1.066 461 E HN 0.193 nan 8.360 nan 0.000 0.396 462 P HA -0.207 nan 4.420 nan 0.000 0.218 462 P C 1.318 178.581 177.300 -0.061 0.000 1.149 462 P CA 1.226 64.276 63.100 -0.082 0.000 0.817 462 P CB 0.288 31.955 31.700 -0.055 0.000 0.785 463 S N -1.116 114.562 115.700 -0.037 0.000 2.461 463 S HA -0.023 4.436 4.470 -0.018 0.000 0.228 463 S C 2.001 176.591 174.600 -0.016 0.000 1.005 463 S CA 0.660 58.847 58.200 -0.022 0.000 0.942 463 S CB -1.400 61.792 63.200 -0.013 0.000 0.776 463 S HN -0.027 nan 8.310 nan 0.000 0.514 464 V N 1.460 121.361 119.914 -0.022 0.000 2.379 464 V HA -0.037 4.072 4.120 -0.018 0.000 0.243 464 V C 2.622 178.722 176.094 0.010 0.000 1.035 464 V CA 1.282 63.580 62.300 -0.004 0.000 1.035 464 V CB -0.580 31.243 31.823 0.001 0.000 0.673 464 V HN 0.436 nan 8.190 nan 0.000 0.457 465 V N 0.623 120.514 119.914 -0.039 0.000 2.343 465 V HA -0.220 3.889 4.120 -0.018 0.000 0.247 465 V C 2.721 178.825 176.094 0.016 0.000 1.051 465 V CA 1.958 64.234 62.300 -0.040 0.000 1.036 465 V CB -1.157 30.421 31.823 -0.408 0.000 0.654 465 V HN 0.533 nan 8.190 nan 0.000 0.451 466 A N 0.690 123.496 122.820 -0.023 0.000 1.902 466 A HA -0.285 4.024 4.320 -0.018 0.000 0.217 466 A C 2.082 179.684 177.584 0.031 0.000 1.181 466 A CA 2.269 54.307 52.037 0.003 0.000 0.623 466 A CB -0.885 18.109 19.000 -0.010 0.000 0.818 466 A HN 0.643 nan 8.150 nan 0.000 0.443 467 N N -0.711 118.003 118.700 0.024 0.000 2.120 467 N HA -0.132 4.597 4.740 -0.018 0.000 0.188 467 N C 1.629 177.163 175.510 0.040 0.000 1.024 467 N CA 2.394 55.460 53.050 0.026 0.000 0.852 467 N CB -0.348 38.148 38.487 0.014 0.000 1.003 467 N HN 0.366 nan 8.380 nan 0.000 0.424 468 T N -0.497 114.087 114.554 0.050 0.000 2.701 468 T HA -0.049 4.290 4.350 -0.018 0.000 0.263 468 T C 1.936 176.717 174.700 0.135 0.000 1.040 468 T CA 1.271 63.392 62.100 0.035 0.000 1.147 468 T CB -0.441 68.378 68.868 -0.082 0.000 0.865 468 T HN 0.036 nan 8.240 nan 0.000 0.426 469 V N 1.854 121.871 119.914 0.172 0.000 2.332 469 V HA -0.203 3.906 4.120 -0.018 0.000 0.248 469 V C 2.505 178.702 176.094 0.171 0.000 1.055 469 V CA 1.567 63.963 62.300 0.161 0.000 1.038 469 V CB -0.517 31.364 31.823 0.097 0.000 0.651 469 V HN 0.468 nan 8.190 nan 0.000 0.450 470 K N 0.211 120.678 120.400 0.112 0.000 2.097 470 K HA -0.088 4.221 4.320 -0.018 0.000 0.205 470 K C 2.214 178.867 176.600 0.088 0.000 1.050 470 K CA 1.415 57.754 56.287 0.086 0.000 0.938 470 K CB -0.582 31.949 32.500 0.053 0.000 0.718 470 K HN 0.570 nan 8.250 nan 0.000 0.442 471 G N 1.265 110.116 108.800 0.086 0.000 2.471 471 G HA2 -0.094 3.856 3.960 -0.018 0.000 0.219 471 G HA3 -0.094 3.856 3.960 -0.018 0.000 0.219 471 G C 0.851 175.783 174.900 0.053 0.000 1.125 471 G CA 0.645 45.777 45.100 0.052 0.000 0.775 471 G HN 0.349 nan 8.290 nan 0.000 0.548 472 G N -0.735 108.159 108.800 0.156 0.000 2.489 472 G HA2 0.428 4.377 3.960 -0.018 0.000 0.271 472 G HA3 0.428 4.377 3.960 -0.018 0.000 0.271 472 G C -1.018 173.943 174.900 0.102 0.000 1.427 472 G CA 0.025 45.194 45.100 0.116 0.000 1.057 472 G HN 0.285 nan 8.290 nan 0.000 0.532 473 D N -3.703 116.751 120.400 0.091 0.000 2.655 473 D HA 0.505 5.134 4.640 -0.018 0.000 0.229 473 D C 0.485 176.851 176.300 0.110 0.000 1.229 473 D CA 0.991 55.036 54.000 0.075 0.000 0.807 473 D CB 1.361 42.168 40.800 0.013 0.000 1.514 473 D HN 1.164 nan 8.370 nan 0.000 0.444 474 G N 1.905 110.757 108.800 0.086 0.000 2.552 474 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.265 474 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.265 474 G C 0.281 175.248 174.900 0.112 0.000 1.234 474 G CA -0.004 45.146 45.100 0.083 0.000 0.944 474 G HN 0.603 nan 8.290 nan 0.000 0.568 475 N N 0.570 119.332 118.700 0.104 0.000 2.482 475 N HA 0.100 4.829 4.740 -0.018 0.000 0.220 475 N C 0.089 175.685 175.510 0.144 0.000 1.255 475 N CA 0.377 53.486 53.050 0.098 0.000 0.850 475 N CB -0.275 38.252 38.487 0.067 0.000 1.127 475 N HN 0.490 nan 8.380 nan 0.000 0.475 476 Y N 0.539 120.872 120.300 0.055 0.000 2.359 476 Y HA 0.483 5.022 4.550 -0.018 0.000 0.334 476 Y C 0.713 176.684 175.900 0.118 0.000 1.058 476 Y CA -0.314 57.834 58.100 0.080 0.000 1.244 476 Y CB 0.343 38.844 38.460 0.068 0.000 1.187 476 Y HN 0.079 nan 8.280 nan 0.000 0.510 477 G N 4.131 112.690 108.800 -0.403 0.000 2.846 477 G HA2 0.241 4.190 3.960 -0.018 0.000 0.299 477 G HA3 0.241 4.190 3.960 -0.018 0.000 0.299 477 G C -2.386 172.381 174.900 -0.221 0.000 1.242 477 G CA -0.888 44.036 45.100 -0.293 0.000 0.800 477 G HN 0.544 nan 8.290 nan 0.000 0.538 478 Y N 1.451 121.578 120.300 -0.288 0.000 2.328 478 Y HA 0.585 5.124 4.550 -0.018 0.000 0.337 478 Y C -0.244 175.486 175.900 -0.283 0.000 0.966 478 Y CA -1.253 56.572 58.100 -0.459 0.000 1.136 478 Y CB 1.624 39.756 38.460 -0.546 0.000 1.170 478 Y HN 0.411 nan 8.280 nan 0.000 0.470 479 N N 4.900 123.207 118.700 -0.655 0.000 2.469 479 N HA 0.177 4.907 4.740 -0.018 0.000 0.239 479 N C 0.394 175.476 175.510 -0.713 0.000 1.053 479 N CA 0.530 53.288 53.050 -0.487 0.000 0.937 479 N CB 1.314 39.602 38.487 -0.331 0.000 1.163 479 N HN 0.906 nan 8.380 nan 0.000 0.509 480 A N 3.541 126.110 122.820 -0.418 0.000 2.121 480 A HA 0.009 4.318 4.320 -0.018 0.000 0.218 480 A C 2.012 179.487 177.584 -0.182 0.000 1.154 480 A CA 1.449 53.343 52.037 -0.240 0.000 0.679 480 A CB -0.356 18.670 19.000 0.044 0.000 0.795 480 A HN 0.702 nan 8.150 nan 0.000 0.458 481 A N -0.107 122.609 122.820 -0.173 0.000 1.841 481 A HA -0.082 4.227 4.320 -0.018 0.000 0.214 481 A C 2.388 179.892 177.584 -0.134 0.000 1.195 481 A CA 2.351 54.318 52.037 -0.117 0.000 0.611 481 A CB -1.179 17.765 19.000 -0.094 0.000 0.835 481 A HN 0.767 nan 8.150 nan 0.000 0.443 482 T N -3.244 111.201 114.554 -0.182 0.000 3.065 482 T HA 0.190 4.529 4.350 -0.018 0.000 0.252 482 T C 0.259 174.830 174.700 -0.215 0.000 1.099 482 T CA 0.735 62.738 62.100 -0.161 0.000 1.063 482 T CB -0.350 68.434 68.868 -0.139 0.000 0.948 482 T HN 0.569 nan 8.240 nan 0.000 0.506 483 E N 1.359 121.331 120.200 -0.379 0.000 2.320 483 E HA -0.130 4.209 4.350 -0.018 0.000 0.234 483 E C -0.862 175.484 176.600 -0.422 0.000 1.183 483 E CA 0.420 56.523 56.400 -0.495 0.000 0.713 483 E CB -0.925 28.698 29.700 -0.129 0.000 1.226 483 E HN 0.664 nan 8.360 nan 0.000 0.382 484 E N -0.372 119.498 120.200 -0.550 0.000 2.383 484 E HA 0.333 4.672 4.350 -0.018 0.000 0.275 484 E C -0.604 175.799 176.600 -0.327 0.000 0.918 484 E CA -0.721 55.524 56.400 -0.259 0.000 0.764 484 E CB 0.999 30.638 29.700 -0.102 0.000 1.252 484 E HN 0.043 nan 8.360 nan 0.000 0.449 485 Y N 0.179 120.464 120.300 -0.024 0.000 2.295 485 Y HA 0.590 5.129 4.550 -0.018 0.000 0.331 485 Y C 1.336 177.240 175.900 0.007 0.000 1.311 485 Y CA 0.856 58.939 58.100 -0.029 0.000 1.430 485 Y CB 1.235 39.739 38.460 0.073 0.000 1.339 485 Y HN 0.702 nan 8.280 nan 0.000 0.552 486 G N 0.244 109.147 108.800 0.172 0.000 2.345 486 G HA2 -0.042 3.907 3.960 -0.018 0.000 0.285 486 G HA3 -0.042 3.907 3.960 -0.018 0.000 0.285 486 G C -1.869 173.139 174.900 0.181 0.000 1.297 486 G CA -1.166 44.062 45.100 0.214 0.000 0.875 486 G HN 0.569 nan 8.290 nan 0.000 0.506 487 N N 1.212 120.003 118.700 0.151 0.000 2.415 487 N HA 0.135 4.864 4.740 -0.018 0.000 0.246 487 N C 1.822 177.364 175.510 0.053 0.000 1.078 487 N CA -0.549 52.573 53.050 0.121 0.000 0.942 487 N CB 0.677 39.226 38.487 0.103 0.000 1.140 487 N HN 0.424 nan 8.380 nan 0.000 0.501 488 M N 3.147 122.766 119.600 0.033 0.000 2.108 488 M HA -0.223 4.246 4.480 -0.018 0.000 0.257 488 M C 1.624 177.929 176.300 0.009 0.000 1.071 488 M CA 1.338 56.640 55.300 0.003 0.000 1.093 488 M CB -0.540 32.060 32.600 0.000 0.000 1.345 488 M HN 0.565 nan 8.290 nan 0.000 0.403 489 I N 0.331 120.914 120.570 0.022 0.000 2.252 489 I HA -0.257 3.903 4.170 -0.018 0.000 0.245 489 I C 1.908 178.034 176.117 0.015 0.000 1.102 489 I CA 1.458 62.769 61.300 0.018 0.000 1.385 489 I CB -1.433 36.581 38.000 0.023 0.000 1.064 489 I HN 0.250 nan 8.210 nan 0.000 0.414 490 D N 0.580 120.993 120.400 0.021 0.000 2.144 490 D HA -0.136 4.494 4.640 -0.018 0.000 0.200 490 D C 2.178 178.483 176.300 0.008 0.000 0.978 490 D CA 1.082 55.092 54.000 0.017 0.000 0.833 490 D CB -0.168 40.648 40.800 0.026 0.000 0.961 490 D HN 0.314 nan 8.370 nan 0.000 0.470 491 M N -0.411 119.191 119.600 0.003 0.000 2.686 491 M HA 0.092 4.561 4.480 -0.018 0.000 0.246 491 M C 1.057 177.347 176.300 -0.017 0.000 1.096 491 M CA 0.603 55.895 55.300 -0.013 0.000 1.076 491 M CB 0.182 32.765 32.600 -0.029 0.000 1.504 491 M HN 0.058 nan 8.290 nan 0.000 0.524 492 G N 1.937 110.731 108.800 -0.009 0.000 2.198 492 G HA2 -0.258 3.692 3.960 -0.018 0.000 0.260 492 G HA3 -0.258 3.692 3.960 -0.018 0.000 0.260 492 G C 0.002 174.894 174.900 -0.013 0.000 1.025 492 G CA -0.113 44.982 45.100 -0.009 0.000 0.769 492 G HN 0.540 nan 8.290 nan 0.000 0.507 493 I N 0.810 121.371 120.570 -0.015 0.000 2.388 493 I HA 0.518 4.677 4.170 -0.018 0.000 0.281 493 I C 0.170 176.282 176.117 -0.008 0.000 1.046 493 I CA -0.860 60.429 61.300 -0.018 0.000 1.187 493 I CB 0.492 38.472 38.000 -0.035 0.000 1.351 493 I HN 0.214 nan 8.210 nan 0.000 0.472 494 L N 3.410 124.631 121.223 -0.002 0.000 2.479 494 L HA 0.784 5.113 4.340 -0.018 0.000 0.255 494 L C -1.313 175.562 176.870 0.008 0.000 1.026 494 L CA -0.751 54.092 54.840 0.005 0.000 0.842 494 L CB 1.568 43.631 42.059 0.007 0.000 1.444 494 L HN 0.067 nan 8.230 nan 0.000 0.409 495 D N -0.589 119.818 120.400 0.012 0.000 2.601 495 D HA 0.490 5.119 4.640 -0.018 0.000 0.230 495 D C -2.835 173.475 176.300 0.017 0.000 1.106 495 D CA -1.263 52.746 54.000 0.015 0.000 0.873 495 D CB 2.346 43.156 40.800 0.017 0.000 1.515 495 D HN 0.353 nan 8.370 nan 0.000 0.468 496 P HA 0.084 nan 4.420 nan 0.000 0.268 496 P C 0.837 178.149 177.300 0.021 0.000 1.204 496 P CA 0.053 63.166 63.100 0.021 0.000 0.768 496 P CB 0.565 32.280 31.700 0.026 0.000 0.842 497 T N 2.134 116.699 114.554 0.018 0.000 2.849 497 T HA -0.206 4.133 4.350 -0.018 0.000 0.270 497 T C 1.581 176.291 174.700 0.017 0.000 1.066 497 T CA 1.253 63.363 62.100 0.017 0.000 1.130 497 T CB -0.276 68.601 68.868 0.014 0.000 0.864 497 T HN 0.494 nan 8.240 nan 0.000 0.481 498 K N 1.086 121.498 120.400 0.020 0.000 2.097 498 K HA -0.088 4.221 4.320 -0.018 0.000 0.206 498 K C 2.433 179.053 176.600 0.032 0.000 1.049 498 K CA 1.365 57.666 56.287 0.023 0.000 0.933 498 K CB -0.243 32.273 32.500 0.026 0.000 0.717 498 K HN 0.371 nan 8.250 nan 0.000 0.442 499 V N -1.018 118.916 119.914 0.034 0.000 2.453 499 V HA -0.126 3.984 4.120 -0.018 0.000 0.247 499 V C 1.751 177.871 176.094 0.042 0.000 1.048 499 V CA 2.142 64.467 62.300 0.042 0.000 1.049 499 V CB -0.719 31.125 31.823 0.035 0.000 0.672 499 V HN 0.234 nan 8.190 nan 0.000 0.457 500 T N 0.327 114.899 114.554 0.031 0.000 2.821 500 T HA -0.122 4.217 4.350 -0.018 0.000 0.267 500 T C 1.949 176.664 174.700 0.024 0.000 1.046 500 T CA 2.044 64.161 62.100 0.027 0.000 1.139 500 T CB -0.328 68.553 68.868 0.021 0.000 0.871 500 T HN 0.621 nan 8.240 nan 0.000 0.454 501 R N 0.901 121.412 120.500 0.017 0.000 2.057 501 R HA -0.050 4.279 4.340 -0.018 0.000 0.229 501 R C 2.601 178.896 176.300 -0.009 0.000 1.136 501 R CA 1.624 57.724 56.100 -0.000 0.000 0.952 501 R CB -0.356 29.939 30.300 -0.008 0.000 0.848 501 R HN 0.212 nan 8.270 nan 0.000 0.430 502 S N 0.830 116.542 115.700 0.019 0.000 2.370 502 S HA -0.180 4.279 4.470 -0.018 0.000 0.226 502 S C 2.043 176.737 174.600 0.156 0.000 1.033 502 S CA 1.267 59.501 58.200 0.057 0.000 1.011 502 S CB -0.369 62.939 63.200 0.179 0.000 0.852 502 S HN 0.576 nan 8.310 nan 0.000 0.457 503 A N 1.648 124.546 122.820 0.130 0.000 1.873 503 A HA -0.086 4.223 4.320 -0.018 0.000 0.218 503 A C 2.139 179.779 177.584 0.094 0.000 1.193 503 A CA 1.390 53.501 52.037 0.123 0.000 0.629 503 A CB -0.881 18.161 19.000 0.071 0.000 0.826 503 A HN 0.454 nan 8.150 nan 0.000 0.447 504 L N -0.745 120.505 121.223 0.046 0.000 2.017 504 L HA -0.253 4.077 4.340 -0.018 0.000 0.208 504 L C 2.872 179.744 176.870 0.004 0.000 1.073 504 L CA 2.081 56.935 54.840 0.023 0.000 0.745 504 L CB -0.594 41.468 42.059 0.007 0.000 0.894 504 L HN 0.567 nan 8.230 nan 0.000 0.432 505 Q N -1.198 118.573 119.800 -0.048 0.000 2.020 505 Q HA -0.246 4.083 4.340 -0.018 0.000 0.202 505 Q C 2.074 178.007 176.000 -0.112 0.000 0.982 505 Q CA 1.907 57.634 55.803 -0.127 0.000 0.838 505 Q CB -0.307 28.285 28.738 -0.244 0.000 0.899 505 Q HN 0.455 nan 8.270 nan 0.000 0.423 506 Y N 0.495 120.797 120.300 0.003 0.000 2.181 506 Y HA -0.225 4.314 4.550 -0.019 0.000 0.288 506 Y C 2.451 178.353 175.900 0.004 0.000 1.146 506 Y CA 1.052 59.154 58.100 0.003 0.000 1.164 506 Y CB -0.788 37.672 38.460 0.001 0.000 0.982 506 Y HN 0.157 nan 8.280 nan 0.000 0.515 507 A N -0.023 122.893 122.820 0.161 0.000 1.908 507 A HA -0.169 4.140 4.320 -0.018 0.000 0.218 507 A C 2.439 180.060 177.584 0.062 0.000 1.181 507 A CA 2.056 54.148 52.037 0.092 0.000 0.627 507 A CB -1.226 17.813 19.000 0.065 0.000 0.818 507 A HN 0.402 nan 8.150 nan 0.000 0.445 508 A N -1.074 121.771 122.820 0.043 0.000 2.014 508 A HA 0.029 4.338 4.320 -0.018 0.000 0.218 508 A C 2.374 179.974 177.584 0.028 0.000 1.163 508 A CA 1.829 53.881 52.037 0.024 0.000 0.652 508 A CB -0.728 18.275 19.000 0.006 0.000 0.808 508 A HN 0.567 nan 8.150 nan 0.000 0.449 509 S N 0.035 115.759 115.700 0.042 0.000 2.344 509 S HA -0.160 4.299 4.470 -0.018 0.000 0.217 509 S C 2.002 176.635 174.600 0.055 0.000 1.033 509 S CA 2.147 60.376 58.200 0.049 0.000 1.017 509 S CB -0.761 62.490 63.200 0.085 0.000 0.941 509 S HN 0.587 nan 8.310 nan 0.000 0.430 510 V N 2.172 122.128 119.914 0.069 0.000 2.343 510 V HA -0.047 4.062 4.120 -0.018 0.000 0.247 510 V C 2.893 179.010 176.094 0.037 0.000 1.051 510 V CA 1.683 64.013 62.300 0.051 0.000 1.036 510 V CB -1.934 29.918 31.823 0.047 0.000 0.654 510 V HN 0.591 nan 8.190 nan 0.000 0.451 511 A N 1.332 124.174 122.820 0.036 0.000 1.948 511 A HA -0.081 4.228 4.320 -0.018 0.000 0.220 511 A C 2.381 179.979 177.584 0.023 0.000 1.177 511 A CA 2.231 54.284 52.037 0.027 0.000 0.636 511 A CB -1.350 17.665 19.000 0.025 0.000 0.815 511 A HN 0.603 nan 8.150 nan 0.000 0.449 512 G N -0.317 108.498 108.800 0.024 0.000 2.404 512 G HA2 -0.090 3.859 3.960 -0.018 0.000 0.214 512 G HA3 -0.090 3.859 3.960 -0.018 0.000 0.214 512 G C 1.559 176.471 174.900 0.021 0.000 1.189 512 G CA 0.895 46.007 45.100 0.019 0.000 0.789 512 G HN 0.423 nan 8.290 nan 0.000 0.533 513 L N -0.262 120.976 121.223 0.025 0.000 1.990 513 L HA -0.127 4.202 4.340 -0.018 0.000 0.213 513 L C 2.930 179.814 176.870 0.023 0.000 1.072 513 L CA 1.747 56.602 54.840 0.025 0.000 0.755 513 L CB -0.397 41.679 42.059 0.028 0.000 0.889 513 L HN 0.259 nan 8.230 nan 0.000 0.432 514 M N -0.258 119.356 119.600 0.024 0.000 2.149 514 M HA -0.229 4.241 4.480 -0.018 0.000 0.261 514 M C 2.176 178.488 176.300 0.019 0.000 1.064 514 M CA 1.821 57.134 55.300 0.022 0.000 1.102 514 M CB -0.064 32.549 32.600 0.023 0.000 1.369 514 M HN 0.158 nan 8.290 nan 0.000 0.408 515 I N -0.486 120.095 120.570 0.019 0.000 2.676 515 I HA -0.163 3.996 4.170 -0.018 0.000 0.259 515 I C 1.145 177.272 176.117 0.017 0.000 1.194 515 I CA 1.319 62.629 61.300 0.016 0.000 1.473 515 I CB -0.391 37.618 38.000 0.015 0.000 1.096 515 I HN 0.416 nan 8.210 nan 0.000 0.443 516 T N -2.949 111.617 114.554 0.019 0.000 3.275 516 T HA 0.214 4.553 4.350 -0.018 0.000 0.265 516 T C 0.293 175.008 174.700 0.024 0.000 0.978 516 T CA -0.354 61.759 62.100 0.021 0.000 0.923 516 T CB -0.237 68.642 68.868 0.019 0.000 1.126 516 T HN -0.129 nan 8.240 nan 0.000 0.538 517 T N 1.913 116.482 114.554 0.024 0.000 2.758 517 T HA 0.351 4.690 4.350 -0.018 0.000 0.285 517 T C 0.526 175.245 174.700 0.031 0.000 0.981 517 T CA -0.548 61.567 62.100 0.026 0.000 0.965 517 T CB 1.690 70.570 68.868 0.021 0.000 0.927 517 T HN 0.139 nan 8.240 nan 0.000 0.448 518 E N 0.793 121.021 120.200 0.047 0.000 2.473 518 E HA 0.157 4.496 4.350 -0.018 0.000 0.204 518 E C 0.131 176.784 176.600 0.090 0.000 0.994 518 E CA 0.126 56.576 56.400 0.083 0.000 0.945 518 E CB 0.670 30.438 29.700 0.114 0.000 0.990 518 E HN 0.574 nan 8.360 nan 0.000 0.493 519 C N 0.622 119.925 119.300 0.004 0.000 2.782 519 C HA 0.636 5.085 4.460 -0.018 0.000 0.328 519 C C -1.282 173.629 174.990 -0.131 0.000 1.145 519 C CA -0.668 58.246 59.018 -0.173 0.000 1.358 519 C CB 0.435 28.063 27.740 -0.187 0.000 1.841 519 C HN 0.090 nan 8.230 nan 0.000 0.477 520 M N 5.305 124.809 119.600 -0.161 0.000 2.321 520 M HA 0.601 5.070 4.480 -0.018 0.000 0.315 520 M C -1.053 175.293 176.300 0.077 0.000 1.052 520 M CA -0.622 54.693 55.300 0.026 0.000 0.936 520 M CB 2.049 34.765 32.600 0.193 0.000 1.639 520 M HN 0.386 nan 8.290 nan 0.000 0.433 521 V N 1.447 121.391 119.914 0.050 0.000 2.487 521 V HA 0.751 4.860 4.120 -0.018 0.000 0.298 521 V C -0.321 175.744 176.094 -0.047 0.000 1.028 521 V CA -0.369 61.941 62.300 0.016 0.000 0.860 521 V CB 2.053 33.864 31.823 -0.020 0.000 0.991 521 V HN 0.960 nan 8.190 nan 0.000 0.427 522 T N 2.044 116.527 114.554 -0.118 0.000 2.853 522 T HA 0.390 4.730 4.350 -0.018 0.000 0.311 522 T C -1.363 173.237 174.700 -0.166 0.000 1.307 522 T CA -0.572 61.397 62.100 -0.218 0.000 1.019 522 T CB 1.855 70.438 68.868 -0.476 0.000 1.264 522 T HN 0.631 nan 8.240 nan 0.000 0.497 523 D N 1.817 122.133 120.400 -0.139 0.000 2.399 523 D HA 0.310 4.939 4.640 -0.018 0.000 0.241 523 D C 0.314 176.552 176.300 -0.103 0.000 1.133 523 D CA 0.124 54.068 54.000 -0.094 0.000 0.890 523 D CB 0.477 41.233 40.800 -0.074 0.000 1.201 523 D HN 0.404 nan 8.370 nan 0.000 0.432 524 L N 3.108 124.297 121.223 -0.057 0.000 2.452 524 L HA 0.235 4.564 4.340 -0.018 0.000 0.267 524 L C -1.290 175.555 176.870 -0.042 0.000 1.188 524 L CA -1.291 53.526 54.840 -0.039 0.000 0.821 524 L CB 0.201 42.254 42.059 -0.009 0.000 1.102 524 L HN 0.363 nan 8.230 nan 0.000 0.470 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 525 P CB 0.000 31.688 31.700 -0.020 0.000 0.726