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_D 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 A N 1.594 124.412 122.820 -0.002 0.000 2.587 3 A HA 0.460 4.780 4.320 0.000 0.000 0.235 3 A C 0.380 177.964 177.584 -0.000 0.000 1.044 3 A CA 0.622 52.661 52.037 0.004 0.000 0.754 3 A CB -0.171 18.833 19.000 0.008 0.000 0.968 3 A HN 0.631 nan 8.150 nan 0.000 0.509 4 K N 1.155 121.559 120.400 0.007 0.000 2.211 4 K HA 0.465 4.785 4.320 0.000 0.000 0.237 4 K C -1.066 175.551 176.600 0.029 0.000 1.002 4 K CA -0.699 55.589 56.287 0.003 0.000 0.885 4 K CB 1.334 33.837 32.500 0.004 0.000 1.136 4 K HN 0.737 nan 8.250 nan 0.000 0.448 5 D N 0.892 121.317 120.400 0.042 0.000 2.492 5 D HA 0.346 4.986 4.640 0.000 0.000 0.248 5 D C -1.372 175.057 176.300 0.214 0.000 1.101 5 D CA -0.571 53.509 54.000 0.133 0.000 0.840 5 D CB 1.389 42.284 40.800 0.159 0.000 1.209 5 D HN 0.049 nan 8.370 nan 0.000 0.524 6 V N 4.196 124.195 119.914 0.142 0.000 2.495 6 V HA 0.489 4.609 4.120 0.000 0.000 0.298 6 V C 0.116 176.101 176.094 -0.181 0.000 1.031 6 V CA -0.755 61.535 62.300 -0.016 0.000 0.871 6 V CB 1.903 33.670 31.823 -0.093 0.000 0.988 6 V HN 0.383 nan 8.190 nan 0.000 0.432 7 K N 3.471 123.633 120.400 -0.398 0.000 2.318 7 K HA 0.765 5.085 4.320 0.000 0.000 0.249 7 K C -1.647 174.595 176.600 -0.597 0.000 0.942 7 K CA -0.508 55.494 56.287 -0.476 0.000 0.808 7 K CB 2.494 34.556 32.500 -0.729 0.000 1.189 7 K HN 0.454 nan 8.250 nan 0.000 0.428 8 F N -0.187 119.703 119.950 -0.099 0.000 2.593 8 F HA 0.432 4.959 4.527 -0.000 0.000 0.320 8 F C 1.185 176.947 175.800 -0.063 0.000 1.060 8 F CA -0.053 57.913 58.000 -0.057 0.000 0.940 8 F CB 1.700 40.678 39.000 -0.036 0.000 1.268 8 F HN 0.812 nan 8.300 nan 0.000 0.475 9 G N 1.768 110.662 108.800 0.156 0.000 2.632 9 G HA2 -0.427 3.533 3.960 0.000 0.000 0.322 9 G HA3 -0.427 3.533 3.960 0.000 0.000 0.322 9 G C 0.915 175.828 174.900 0.021 0.000 1.326 9 G CA 0.962 46.106 45.100 0.073 0.000 0.986 9 G HN 0.829 nan 8.290 nan 0.000 0.541 10 N N 0.551 119.258 118.700 0.013 0.000 2.272 10 N HA -0.094 4.646 4.740 0.000 0.000 0.185 10 N C 1.592 177.084 175.510 -0.029 0.000 1.014 10 N CA 1.211 54.257 53.050 -0.006 0.000 0.870 10 N CB -0.163 38.322 38.487 -0.003 0.000 0.975 10 N HN 0.517 nan 8.380 nan 0.000 0.433 11 D N 0.753 121.129 120.400 -0.041 0.000 2.097 11 D HA -0.061 4.579 4.640 0.000 0.000 0.195 11 D C 1.948 178.157 176.300 -0.152 0.000 0.989 11 D CA 1.001 54.946 54.000 -0.092 0.000 0.827 11 D CB -0.273 40.463 40.800 -0.106 0.000 0.966 11 D HN 0.253 nan 8.370 nan 0.000 0.456 12 A N 0.264 122.989 122.820 -0.160 0.000 2.015 12 A HA 0.057 4.377 4.320 0.000 0.000 0.219 12 A C 2.268 179.807 177.584 -0.076 0.000 1.163 12 A CA 1.847 53.777 52.037 -0.178 0.000 0.646 12 A CB -0.943 17.970 19.000 -0.144 0.000 0.806 12 A HN 0.295 nan 8.150 nan 0.000 0.448 13 G N 0.214 108.986 108.800 -0.047 0.000 2.453 13 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 13 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 13 G C 1.663 176.553 174.900 -0.016 0.000 1.201 13 G CA 2.117 47.205 45.100 -0.019 0.000 0.784 13 G HN 0.996 nan 8.290 nan 0.000 0.545 14 V N -1.018 118.881 119.914 -0.025 0.000 2.469 14 V HA -0.108 4.012 4.120 0.000 0.000 0.251 14 V C 2.509 178.598 176.094 -0.008 0.000 1.064 14 V CA 2.236 64.527 62.300 -0.015 0.000 1.066 14 V CB -0.519 31.292 31.823 -0.019 0.000 0.667 14 V HN 0.092 nan 8.190 nan 0.000 0.461 15 K N 0.276 120.664 120.400 -0.020 0.000 2.002 15 K HA 0.005 4.325 4.320 0.000 0.000 0.209 15 K C 2.263 178.891 176.600 0.047 0.000 1.048 15 K CA 2.195 58.493 56.287 0.018 0.000 0.930 15 K CB -0.568 31.937 32.500 0.009 0.000 0.714 15 K HN 0.553 nan 8.250 nan 0.000 0.438 16 M N 0.356 119.978 119.600 0.038 0.000 2.117 16 M HA -0.161 4.319 4.480 0.000 0.000 0.262 16 M C 2.209 178.526 176.300 0.027 0.000 1.065 16 M CA 1.013 56.337 55.300 0.040 0.000 1.114 16 M CB -0.370 32.250 32.600 0.033 0.000 1.361 16 M HN 0.005 nan 8.290 nan 0.000 0.408 17 L N 0.759 121.993 121.223 0.018 0.000 2.042 17 L HA -0.180 4.160 4.340 0.000 0.000 0.210 17 L C 2.455 179.335 176.870 0.016 0.000 1.076 17 L CA 1.899 56.747 54.840 0.014 0.000 0.749 17 L CB -0.558 41.506 42.059 0.009 0.000 0.893 17 L HN 0.176 nan 8.230 nan 0.000 0.432 18 R N -0.948 119.563 120.500 0.019 0.000 2.075 18 R HA -0.061 4.279 4.340 0.000 0.000 0.232 18 R C 2.178 178.491 176.300 0.022 0.000 1.126 18 R CA 1.151 57.262 56.100 0.019 0.000 0.963 18 R CB -0.958 29.355 30.300 0.023 0.000 0.858 18 R HN 0.545 nan 8.270 nan 0.000 0.435 19 G N 0.468 109.285 108.800 0.028 0.000 2.422 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 19 G C 1.460 176.371 174.900 0.017 0.000 1.140 19 G CA 0.390 45.505 45.100 0.025 0.000 0.775 19 G HN 0.108 nan 8.290 nan 0.000 0.545 20 V N 1.337 121.261 119.914 0.018 0.000 2.379 20 V HA -0.131 3.989 4.120 0.000 0.000 0.245 20 V C 2.570 178.670 176.094 0.011 0.000 1.044 20 V CA 1.573 63.881 62.300 0.014 0.000 1.036 20 V CB -0.365 31.467 31.823 0.015 0.000 0.664 20 V HN 0.293 nan 8.190 nan 0.000 0.453 21 N N 0.267 118.974 118.700 0.011 0.000 2.223 21 N HA -0.114 4.626 4.740 0.000 0.000 0.185 21 N C 1.746 177.261 175.510 0.008 0.000 1.016 21 N CA 1.233 54.288 53.050 0.009 0.000 0.863 21 N CB -0.298 38.194 38.487 0.009 0.000 0.983 21 N HN 0.355 nan 8.380 nan 0.000 0.429 22 V N 1.362 121.281 119.914 0.009 0.000 2.307 22 V HA -0.160 3.960 4.120 0.000 0.000 0.245 22 V C 2.379 178.476 176.094 0.005 0.000 1.045 22 V CA 0.990 63.294 62.300 0.007 0.000 1.024 22 V CB -0.567 31.261 31.823 0.008 0.000 0.651 22 V HN 0.182 nan 8.190 nan 0.000 0.449 23 L N 1.052 122.277 121.223 0.005 0.000 1.994 23 L HA -0.104 4.236 4.340 0.000 0.000 0.208 23 L C 2.435 179.306 176.870 0.002 0.000 1.071 23 L CA 2.589 57.430 54.840 0.002 0.000 0.745 23 L CB -0.972 41.088 42.059 0.002 0.000 0.892 23 L HN 0.203 nan 8.230 nan 0.000 0.431 24 A N -0.775 122.047 122.820 0.004 0.000 1.877 24 A HA -0.206 4.115 4.320 0.000 0.000 0.216 24 A C 1.984 179.570 177.584 0.004 0.000 1.186 24 A CA 1.835 53.874 52.037 0.004 0.000 0.620 24 A CB -0.948 18.056 19.000 0.006 0.000 0.822 24 A HN 0.569 nan 8.150 nan 0.000 0.443 25 D N 0.111 120.513 120.400 0.004 0.000 2.144 25 D HA -0.028 4.612 4.640 0.000 0.000 0.199 25 D C 2.162 178.463 176.300 0.002 0.000 0.984 25 D CA 1.432 55.434 54.000 0.003 0.000 0.834 25 D CB -0.376 40.426 40.800 0.004 0.000 0.955 25 D HN 0.436 nan 8.370 nan 0.000 0.465 26 A N 0.411 123.232 122.820 0.002 0.000 1.873 26 A HA -0.098 4.222 4.320 0.000 0.000 0.215 26 A C 2.496 180.080 177.584 -0.000 0.000 1.186 26 A CA 1.064 53.101 52.037 0.001 0.000 0.616 26 A CB -0.692 18.308 19.000 0.000 0.000 0.823 26 A HN 0.137 nan 8.150 nan 0.000 0.442 27 V N 1.480 121.394 119.914 -0.000 0.000 2.358 27 V HA -0.250 3.870 4.120 0.000 0.000 0.246 27 V C 2.534 178.628 176.094 0.000 0.000 1.047 27 V CA 2.254 64.553 62.300 -0.001 0.000 1.035 27 V CB -0.739 31.082 31.823 -0.002 0.000 0.658 27 V HN 0.845 nan 8.190 nan 0.000 0.452 28 K N 1.398 121.799 120.400 0.002 0.000 2.442 28 K HA -0.091 4.229 4.320 0.000 0.000 0.198 28 K C 1.845 178.446 176.600 0.002 0.000 1.042 28 K CA 1.616 57.905 56.287 0.002 0.000 0.958 28 K CB -0.608 31.894 32.500 0.003 0.000 0.766 28 K HN 0.488 nan 8.250 nan 0.000 0.474 29 V N 0.162 120.077 119.914 0.002 0.000 2.720 29 V HA -0.180 3.940 4.120 0.000 0.000 0.256 29 V C 2.248 178.343 176.094 0.002 0.000 1.082 29 V CA 1.930 64.231 62.300 0.002 0.000 1.101 29 V CB -1.284 30.540 31.823 0.002 0.000 0.693 29 V HN 0.548 nan 8.190 nan 0.000 0.479 30 T N -2.309 112.246 114.554 0.002 0.000 3.129 30 T HA 0.230 4.580 4.350 0.000 0.000 0.251 30 T C 0.523 175.225 174.700 0.002 0.000 1.117 30 T CA -0.079 62.022 62.100 0.001 0.000 1.034 30 T CB -0.356 68.513 68.868 0.000 0.000 0.968 30 T HN 0.355 nan 8.240 nan 0.000 0.526 31 L N 2.392 123.617 121.223 0.003 0.000 2.410 31 L HA 0.555 4.895 4.340 0.000 0.000 0.273 31 L C 0.860 177.734 176.870 0.006 0.000 1.152 31 L CA 1.606 56.449 54.840 0.005 0.000 0.855 31 L CB -0.233 41.830 42.059 0.006 0.000 1.129 31 L HN 0.681 nan 8.230 nan 0.000 0.463 32 G N 4.264 113.068 108.800 0.006 0.000 2.712 32 G HA2 -0.140 3.820 3.960 0.000 0.000 0.683 32 G HA3 -0.140 3.820 3.960 0.000 0.000 0.683 32 G C -2.040 172.861 174.900 0.002 0.000 1.320 32 G CA -0.314 44.790 45.100 0.007 0.000 0.847 32 G HN 0.564 nan 8.290 nan 0.000 0.553 33 P HA 0.016 nan 4.420 nan 0.000 0.221 33 P C 0.897 178.194 177.300 -0.006 0.000 1.150 33 P CA 1.181 64.275 63.100 -0.010 0.000 0.800 33 P CB 0.077 31.763 31.700 -0.023 0.000 0.787 34 K N 0.450 120.851 120.400 0.001 0.000 2.675 34 K HA 0.326 4.646 4.320 0.000 0.000 0.213 34 K C 0.858 177.461 176.600 0.005 0.000 1.074 34 K CA -0.266 56.023 56.287 0.004 0.000 1.172 34 K CB -0.290 32.216 32.500 0.009 0.000 0.927 34 K HN 0.036 nan 8.250 nan 0.000 0.471 35 G N 1.030 109.831 108.800 0.003 0.000 2.441 35 G HA2 0.109 4.069 3.960 0.000 0.000 0.243 35 G HA3 0.109 4.069 3.960 0.000 0.000 0.243 35 G C -0.065 174.836 174.900 0.002 0.000 1.281 35 G CA -0.511 44.590 45.100 0.003 0.000 0.854 35 G HN 0.078 nan 8.290 nan 0.000 0.560 36 R N 1.056 121.557 120.500 0.002 0.000 2.546 36 R HA 0.259 4.599 4.340 0.000 0.000 0.266 36 R C 0.388 176.689 176.300 0.001 0.000 1.086 36 R CA -0.783 55.318 56.100 0.002 0.000 1.160 36 R CB 0.278 30.579 30.300 0.002 0.000 1.138 36 R HN 0.562 nan 8.270 nan 0.000 0.567 37 N N -0.233 118.468 118.700 0.001 0.000 2.463 37 N HA 0.278 5.018 4.740 0.000 0.000 0.270 37 N C -0.727 174.784 175.510 0.001 0.000 1.205 37 N CA -0.275 52.776 53.050 0.001 0.000 0.974 37 N CB 1.404 39.892 38.487 0.002 0.000 1.197 37 N HN 0.057 nan 8.380 nan 0.000 0.504 38 V N 1.452 121.367 119.914 0.001 0.000 2.577 38 V HA 0.249 4.369 4.120 0.000 0.000 0.303 38 V C -0.259 175.837 176.094 0.002 0.000 1.042 38 V CA -0.809 61.492 62.300 0.001 0.000 0.872 38 V CB 2.112 33.935 31.823 -0.000 0.000 0.998 38 V HN 0.296 nan 8.190 nan 0.000 0.423 39 V N 6.437 126.353 119.914 0.003 0.000 2.383 39 V HA 0.465 4.585 4.120 0.000 0.000 0.275 39 V C -0.198 175.898 176.094 0.004 0.000 1.036 39 V CA -0.395 61.908 62.300 0.004 0.000 0.889 39 V CB 1.329 33.155 31.823 0.005 0.000 0.985 39 V HN 0.619 nan 8.190 nan 0.000 0.459 40 L N 3.989 125.215 121.223 0.005 0.000 2.294 40 L HA 0.486 4.826 4.340 0.000 0.000 0.283 40 L C 0.016 176.892 176.870 0.010 0.000 1.015 40 L CA -0.580 54.263 54.840 0.004 0.000 0.831 40 L CB 1.428 43.487 42.059 -0.000 0.000 1.217 40 L HN 0.516 nan 8.230 nan 0.000 0.420 41 D N 3.878 124.285 120.400 0.011 0.000 2.423 41 D HA 0.152 4.792 4.640 0.000 0.000 0.238 41 D C -0.490 175.825 176.300 0.025 0.000 1.142 41 D CA 0.404 54.415 54.000 0.018 0.000 0.884 41 D CB 0.853 41.662 40.800 0.014 0.000 1.199 41 D HN 0.213 nan 8.370 nan 0.000 0.438 42 K N 0.950 121.375 120.400 0.041 0.000 2.468 42 K HA 0.197 4.517 4.320 0.000 0.000 0.252 42 K C 0.588 177.237 176.600 0.081 0.000 0.932 42 K CA -0.592 55.735 56.287 0.067 0.000 0.794 42 K CB 1.621 34.181 32.500 0.100 0.000 1.241 42 K HN 0.332 nan 8.250 nan 0.000 0.428 43 S N 0.787 116.542 115.700 0.092 0.000 2.436 43 S HA -0.060 4.410 4.470 0.000 0.000 0.228 43 S C 1.626 176.291 174.600 0.107 0.000 1.014 43 S CA 0.209 58.456 58.200 0.079 0.000 0.950 43 S CB -0.333 62.907 63.200 0.067 0.000 0.784 43 S HN 0.553 nan 8.310 nan 0.000 0.504 44 F N 3.247 123.191 119.950 -0.010 0.000 2.408 44 F HA 0.251 4.778 4.527 0.000 0.000 0.300 44 F C 1.373 177.168 175.800 -0.009 0.000 1.090 44 F CA 0.677 58.671 58.000 -0.010 0.000 1.427 44 F CB -0.352 38.641 39.000 -0.012 0.000 1.070 44 F HN 0.461 nan 8.300 nan 0.000 0.549 45 G N -1.051 107.773 108.800 0.041 0.000 2.520 45 G HA2 0.359 4.319 3.960 0.000 0.000 0.067 45 G HA3 0.359 4.319 3.960 0.000 0.000 0.067 45 G C -1.060 173.852 174.900 0.020 0.000 0.977 45 G CA -0.304 44.778 45.100 -0.029 0.000 1.152 45 G HN 0.390 nan 8.290 nan 0.000 0.479 46 A N 1.192 124.030 122.820 0.030 0.000 2.316 46 A HA 0.798 5.118 4.320 0.000 0.000 0.284 46 A C -2.031 175.579 177.584 0.043 0.000 1.115 46 A CA -0.790 51.263 52.037 0.028 0.000 0.812 46 A CB -0.097 18.914 19.000 0.020 0.000 1.064 46 A HN 0.406 nan 8.150 nan 0.000 0.489 47 P HA 0.198 nan 4.420 nan 0.000 0.270 47 P C -0.067 177.250 177.300 0.027 0.000 1.227 47 P CA 0.155 63.272 63.100 0.028 0.000 0.788 47 P CB 0.328 32.038 31.700 0.018 0.000 0.926 48 T N -1.142 113.425 114.554 0.022 0.000 2.771 48 T HA 0.626 4.976 4.350 0.000 0.000 0.281 48 T C -0.030 174.676 174.700 0.010 0.000 0.982 48 T CA -0.735 61.375 62.100 0.016 0.000 0.978 48 T CB 0.074 68.948 68.868 0.011 0.000 0.930 48 T HN 0.140 nan 8.240 nan 0.000 0.447 49 I N 3.207 123.782 120.570 0.009 0.000 2.315 49 I HA 0.465 4.635 4.170 0.000 0.000 0.291 49 I C 0.596 176.715 176.117 0.003 0.000 1.006 49 I CA -0.453 60.850 61.300 0.006 0.000 1.265 49 I CB 1.496 39.500 38.000 0.006 0.000 1.387 49 I HN 0.729 nan 8.210 nan 0.000 0.475 50 T N 4.644 119.199 114.554 0.001 0.000 2.864 50 T HA 0.424 4.774 4.350 0.000 0.000 0.299 50 T C 0.103 174.802 174.700 -0.001 0.000 1.166 50 T CA -0.556 61.544 62.100 -0.000 0.000 1.007 50 T CB 1.784 70.650 68.868 -0.003 0.000 1.219 50 T HN 0.663 nan 8.240 nan 0.000 0.506 51 K N 0.757 121.157 120.400 -0.001 0.000 2.477 51 K HA 0.174 4.494 4.320 0.000 0.000 0.208 51 K C -0.527 176.072 176.600 -0.002 0.000 1.117 51 K CA -0.337 55.949 56.287 -0.001 0.000 1.039 51 K CB 0.620 33.119 32.500 -0.001 0.000 0.937 51 K HN 0.421 nan 8.250 nan 0.000 0.570 52 D N 1.043 121.441 120.400 -0.003 0.000 2.402 52 D HA 0.051 4.691 4.640 0.000 0.000 0.235 52 D C 1.095 177.391 176.300 -0.006 0.000 1.226 52 D CA 0.050 54.048 54.000 -0.004 0.000 0.918 52 D CB 1.101 41.898 40.800 -0.006 0.000 1.043 52 D HN 0.285 nan 8.370 nan 0.000 0.506 53 G N 2.662 111.460 108.800 -0.005 0.000 2.499 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.221 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.221 53 G C 1.569 176.463 174.900 -0.009 0.000 1.109 53 G CA 0.443 45.540 45.100 -0.006 0.000 0.749 53 G HN 0.487 nan 8.290 nan 0.000 0.568 54 V N 0.743 120.650 119.914 -0.012 0.000 2.453 54 V HA -0.138 3.982 4.120 0.000 0.000 0.247 54 V C 3.038 179.121 176.094 -0.018 0.000 1.048 54 V CA 2.093 64.383 62.300 -0.017 0.000 1.049 54 V CB -0.178 31.634 31.823 -0.018 0.000 0.672 54 V HN 0.376 nan 8.190 nan 0.000 0.457 55 S N -0.084 115.606 115.700 -0.016 0.000 2.368 55 S HA -0.149 4.321 4.470 0.000 0.000 0.224 55 S C 2.025 176.615 174.600 -0.016 0.000 1.029 55 S CA 1.405 59.595 58.200 -0.018 0.000 0.988 55 S CB -0.153 63.037 63.200 -0.016 0.000 0.838 55 S HN 0.387 nan 8.310 nan 0.000 0.462 56 V N 2.318 122.224 119.914 -0.012 0.000 2.261 56 V HA -0.227 3.893 4.120 0.000 0.000 0.246 56 V C 2.730 178.817 176.094 -0.012 0.000 1.047 56 V CA 1.769 64.063 62.300 -0.010 0.000 1.015 56 V CB -1.345 30.474 31.823 -0.007 0.000 0.642 56 V HN 0.542 nan 8.190 nan 0.000 0.446 57 A N 0.095 122.908 122.820 -0.013 0.000 1.917 57 A HA -0.313 4.007 4.320 0.000 0.000 0.219 57 A C 2.403 179.977 177.584 -0.017 0.000 1.182 57 A CA 2.303 54.331 52.037 -0.014 0.000 0.633 57 A CB -0.687 18.303 19.000 -0.017 0.000 0.819 57 A HN 0.506 nan 8.150 nan 0.000 0.448 58 R N -0.479 120.009 120.500 -0.021 0.000 2.159 58 R HA -0.150 4.190 4.340 0.000 0.000 0.237 58 R C 1.191 177.478 176.300 -0.022 0.000 1.131 58 R CA 1.604 57.690 56.100 -0.024 0.000 0.982 58 R CB -0.087 30.197 30.300 -0.028 0.000 0.868 58 R HN 0.481 nan 8.270 nan 0.000 0.453 59 E N 0.144 120.333 120.200 -0.018 0.000 2.474 59 E HA 0.022 4.372 4.350 0.000 0.000 0.194 59 E C 0.067 176.660 176.600 -0.012 0.000 1.041 59 E CA 0.090 56.481 56.400 -0.016 0.000 0.874 59 E CB 0.370 30.062 29.700 -0.013 0.000 0.914 59 E HN 0.263 nan 8.360 nan 0.000 0.498 60 I N 2.288 122.851 120.570 -0.012 0.000 2.363 60 I HA 0.140 4.310 4.170 0.000 0.000 0.292 60 I C 0.330 176.441 176.117 -0.010 0.000 1.075 60 I CA 0.213 61.508 61.300 -0.009 0.000 1.333 60 I CB -0.002 37.994 38.000 -0.007 0.000 1.415 60 I HN -0.044 nan 8.210 nan 0.000 0.502 61 E N 7.458 127.652 120.200 -0.009 0.000 2.278 61 E HA 0.534 4.884 4.350 0.000 0.000 0.272 61 E C -1.665 174.929 176.600 -0.009 0.000 0.890 61 E CA -0.623 55.771 56.400 -0.011 0.000 0.770 61 E CB 1.982 31.673 29.700 -0.014 0.000 1.212 61 E HN 0.460 nan 8.360 nan 0.000 0.415 62 L N 3.443 124.661 121.223 -0.008 0.000 2.352 62 L HA 0.377 4.717 4.340 0.000 0.000 0.269 62 L C 1.450 178.314 176.870 -0.009 0.000 1.034 62 L CA -0.538 54.299 54.840 -0.004 0.000 0.806 62 L CB 1.498 43.559 42.059 0.004 0.000 1.244 62 L HN 0.782 nan 8.230 nan 0.000 0.447 63 E N 0.615 120.813 120.200 -0.004 0.000 2.028 63 E HA -0.164 4.186 4.350 0.000 0.000 0.190 63 E C 0.492 177.085 176.600 -0.012 0.000 0.984 63 E CA 0.486 56.881 56.400 -0.008 0.000 0.800 63 E CB 0.261 29.961 29.700 -0.001 0.000 0.758 63 E HN 0.656 nan 8.360 nan 0.000 0.448 64 D N 0.702 121.105 120.400 0.005 0.000 2.434 64 D HA -0.076 4.564 4.640 0.000 0.000 0.252 64 D C 0.718 177.004 176.300 -0.024 0.000 1.185 64 D CA 0.049 54.060 54.000 0.017 0.000 0.886 64 D CB 0.914 41.753 40.800 0.064 0.000 1.148 64 D HN 0.039 nan 8.370 nan 0.000 0.483 65 K N 3.785 124.119 120.400 -0.111 0.000 2.063 65 K HA -0.175 4.145 4.320 0.000 0.000 0.208 65 K C 1.968 178.407 176.600 -0.268 0.000 1.048 65 K CA 1.216 57.358 56.287 -0.242 0.000 0.928 65 K CB -0.465 31.792 32.500 -0.406 0.000 0.713 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 F N 1.887 121.824 119.950 -0.021 0.000 2.084 66 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 66 F C 2.459 178.248 175.800 -0.019 0.000 1.111 66 F CA 1.230 59.215 58.000 -0.025 0.000 1.224 66 F CB -0.669 38.314 39.000 -0.027 0.000 0.991 66 F HN 0.118 nan 8.300 nan 0.000 0.471 67 E N -0.037 120.261 120.200 0.163 0.000 2.118 67 E HA -0.259 4.091 4.350 0.000 0.000 0.195 67 E C 2.039 178.666 176.600 0.044 0.000 0.992 67 E CA 1.176 57.628 56.400 0.087 0.000 0.804 67 E CB -0.478 29.261 29.700 0.065 0.000 0.741 67 E HN 0.445 nan 8.360 nan 0.000 0.458 68 N N 0.491 119.202 118.700 0.018 0.000 2.244 68 N HA -0.148 4.592 4.740 0.000 0.000 0.183 68 N C 1.862 177.368 175.510 -0.006 0.000 1.016 68 N CA 0.790 53.837 53.050 -0.005 0.000 0.866 68 N CB 0.043 38.513 38.487 -0.028 0.000 0.980 68 N HN 0.185 nan 8.380 nan 0.000 0.430 69 M N 0.010 119.609 119.600 -0.003 0.000 2.175 69 M HA -0.054 4.426 4.480 0.000 0.000 0.264 69 M C 2.298 178.610 176.300 0.020 0.000 1.063 69 M CA 1.456 56.757 55.300 0.001 0.000 1.119 69 M CB -0.397 32.207 32.600 0.008 0.000 1.377 69 M HN 0.193 nan 8.290 nan 0.000 0.415 70 G N -0.020 108.802 108.800 0.037 0.000 2.418 70 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 70 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 70 G C 1.598 176.510 174.900 0.019 0.000 1.158 70 G CA 0.999 46.118 45.100 0.032 0.000 0.771 70 G HN 0.533 nan 8.290 nan 0.000 0.545 71 A N 0.051 122.879 122.820 0.014 0.000 1.898 71 A HA -0.030 4.290 4.320 0.000 0.000 0.216 71 A C 2.393 179.977 177.584 -0.000 0.000 1.181 71 A CA 1.828 53.868 52.037 0.006 0.000 0.620 71 A CB -0.308 18.695 19.000 0.004 0.000 0.819 71 A HN 0.306 nan 8.150 nan 0.000 0.442 72 Q N -0.725 119.073 119.800 -0.003 0.000 2.224 72 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 72 Q C 2.026 178.022 176.000 -0.007 0.000 0.970 72 Q CA 1.281 57.079 55.803 -0.009 0.000 0.865 72 Q CB -0.495 28.236 28.738 -0.013 0.000 0.922 72 Q HN 0.773 nan 8.270 nan 0.000 0.445 73 M N -0.425 119.175 119.600 0.000 0.000 2.064 73 M HA -0.143 4.337 4.480 0.000 0.000 0.260 73 M C 2.246 178.547 176.300 0.002 0.000 1.073 73 M CA 1.196 56.498 55.300 0.004 0.000 1.124 73 M CB -0.308 32.300 32.600 0.013 0.000 1.326 73 M HN -0.055 nan 8.290 nan 0.000 0.410 74 V N 0.645 120.562 119.914 0.005 0.000 2.392 74 V HA -0.302 3.818 4.120 0.000 0.000 0.249 74 V C 2.146 178.234 176.094 -0.011 0.000 1.059 74 V CA 1.825 64.128 62.300 0.004 0.000 1.051 74 V CB -0.793 31.035 31.823 0.008 0.000 0.658 74 V HN 0.444 nan 8.190 nan 0.000 0.455 75 K N -0.345 120.046 120.400 -0.015 0.000 2.057 75 K HA -0.213 4.107 4.320 0.000 0.000 0.207 75 K C 2.299 178.874 176.600 -0.043 0.000 1.049 75 K CA 1.594 57.866 56.287 -0.026 0.000 0.931 75 K CB -0.200 32.287 32.500 -0.022 0.000 0.714 75 K HN 0.488 nan 8.250 nan 0.000 0.440 76 E N 0.713 120.890 120.200 -0.038 0.000 2.051 76 E HA -0.165 4.185 4.350 0.000 0.000 0.192 76 E C 2.002 178.550 176.600 -0.087 0.000 0.991 76 E CA 1.235 57.605 56.400 -0.051 0.000 0.799 76 E CB 0.193 29.875 29.700 -0.030 0.000 0.748 76 E HN 0.050 nan 8.360 nan 0.000 0.449 77 V N 1.286 121.159 119.914 -0.070 0.000 2.270 77 V HA -0.223 3.897 4.120 0.000 0.000 0.245 77 V C 2.536 178.497 176.094 -0.222 0.000 1.043 77 V CA 1.739 63.975 62.300 -0.106 0.000 1.014 77 V CB -0.890 30.944 31.823 0.018 0.000 0.645 77 V HN 0.355 nan 8.190 nan 0.000 0.447 78 A N 0.861 123.613 122.820 -0.113 0.000 1.986 78 A HA -0.242 4.078 4.320 0.000 0.000 0.220 78 A C 2.520 180.004 177.584 -0.166 0.000 1.171 78 A CA 2.343 54.318 52.037 -0.104 0.000 0.640 78 A CB -0.753 18.224 19.000 -0.039 0.000 0.811 78 A HN 0.714 nan 8.150 nan 0.000 0.451 79 S N -0.330 115.270 115.700 -0.167 0.000 2.447 79 S HA -0.122 4.348 4.470 0.000 0.000 0.233 79 S C 1.723 176.185 174.600 -0.230 0.000 1.006 79 S CA 1.306 59.414 58.200 -0.153 0.000 0.957 79 S CB -0.316 62.820 63.200 -0.107 0.000 0.773 79 S HN 0.625 nan 8.310 nan 0.000 0.507 80 K N 1.341 121.494 120.400 -0.410 0.000 2.211 80 K HA 0.137 4.457 4.320 0.000 0.000 0.203 80 K C 2.469 178.736 176.600 -0.554 0.000 1.050 80 K CA 0.979 56.924 56.287 -0.569 0.000 0.945 80 K CB -0.458 31.483 32.500 -0.932 0.000 0.732 80 K HN 0.512 nan 8.250 nan 0.000 0.451 81 A N 1.795 124.301 122.820 -0.523 0.000 1.858 81 A HA -0.225 4.095 4.320 0.000 0.000 0.216 81 A C 1.895 179.465 177.584 -0.024 0.000 1.190 81 A CA 1.905 53.905 52.037 -0.061 0.000 0.617 81 A CB -0.692 18.342 19.000 0.056 0.000 0.827 81 A HN 0.255 nan 8.150 nan 0.000 0.443 82 N N 0.092 118.751 118.700 -0.068 0.000 2.104 82 N HA -0.140 4.600 4.740 0.000 0.000 0.190 82 N C 1.272 176.744 175.510 -0.063 0.000 1.024 82 N CA 1.617 54.637 53.050 -0.051 0.000 0.853 82 N CB -0.188 38.266 38.487 -0.056 0.000 1.008 82 N HN 0.428 nan 8.380 nan 0.000 0.424 83 D N -0.202 120.148 120.400 -0.084 0.000 2.117 83 D HA -0.098 4.542 4.640 0.000 0.000 0.197 83 D C 1.775 178.045 176.300 -0.050 0.000 0.987 83 D CA 1.222 55.174 54.000 -0.079 0.000 0.829 83 D CB -0.391 40.358 40.800 -0.086 0.000 0.961 83 D HN 0.333 nan 8.370 nan 0.000 0.460 84 A N 0.803 123.621 122.820 -0.004 0.000 1.841 84 A HA 0.088 4.408 4.320 0.000 0.000 0.214 84 A C 2.114 179.717 177.584 0.031 0.000 1.195 84 A CA 2.133 54.200 52.037 0.050 0.000 0.611 84 A CB -0.455 18.647 19.000 0.171 0.000 0.835 84 A HN 0.237 nan 8.150 nan 0.000 0.443 85 A N -2.520 120.322 122.820 0.037 0.000 2.348 85 A HA 0.456 4.776 4.320 0.000 0.000 0.224 85 A C 1.644 179.231 177.584 0.005 0.000 1.227 85 A CA 1.088 53.142 52.037 0.028 0.000 0.885 85 A CB -0.531 18.498 19.000 0.048 0.000 0.933 85 A HN 1.954 nan 8.150 nan 0.000 0.506 86 G N -1.013 107.770 108.800 -0.028 0.000 2.143 86 G HA2 -0.164 3.796 3.960 0.000 0.000 0.249 86 G HA3 -0.164 3.796 3.960 0.000 0.000 0.249 86 G C -0.158 174.735 174.900 -0.012 0.000 0.981 86 G CA 0.585 45.656 45.100 -0.049 0.000 0.665 86 G HN 0.850 nan 8.290 nan 0.000 0.528 87 D N -3.467 116.932 120.400 -0.001 0.000 2.926 87 D HA 0.566 5.206 4.640 0.000 0.000 0.282 87 D C 0.861 177.171 176.300 0.015 0.000 1.201 87 D CA 1.560 55.565 54.000 0.007 0.000 0.735 87 D CB 0.118 40.929 40.800 0.018 0.000 1.257 87 D HN 1.374 nan 8.370 nan 0.000 0.428 88 G N -0.578 108.232 108.800 0.016 0.000 2.255 88 G HA2 -0.256 3.704 3.960 0.000 0.000 0.196 88 G HA3 -0.256 3.704 3.960 0.000 0.000 0.196 88 G C 1.166 176.077 174.900 0.019 0.000 0.998 88 G CA 0.821 45.938 45.100 0.028 0.000 0.656 88 G HN 0.572 nan 8.290 nan 0.000 0.490 89 T N 1.356 115.908 114.554 -0.002 0.000 2.635 89 T HA -0.129 4.221 4.350 0.000 0.000 0.267 89 T C 2.506 177.203 174.700 -0.004 0.000 1.040 89 T CA 2.552 64.643 62.100 -0.015 0.000 1.156 89 T CB -0.520 68.330 68.868 -0.031 0.000 0.863 89 T HN 0.445 nan 8.240 nan 0.000 0.430 90 T N 1.763 116.317 114.554 -0.000 0.000 2.777 90 T HA -0.095 4.255 4.350 0.000 0.000 0.266 90 T C 2.295 177.000 174.700 0.010 0.000 1.040 90 T CA 1.653 63.755 62.100 0.003 0.000 1.141 90 T CB -0.651 68.218 68.868 0.002 0.000 0.868 90 T HN 0.467 nan 8.240 nan 0.000 0.444 91 T N 2.166 116.728 114.554 0.015 0.000 2.746 91 T HA -0.008 4.342 4.350 0.000 0.000 0.267 91 T C 2.437 177.153 174.700 0.027 0.000 1.039 91 T CA 1.059 63.172 62.100 0.020 0.000 1.142 91 T CB -0.576 68.306 68.868 0.024 0.000 0.866 91 T HN 0.419 nan 8.240 nan 0.000 0.444 92 A N 1.618 124.458 122.820 0.033 0.000 1.908 92 A HA -0.147 4.173 4.320 0.000 0.000 0.218 92 A C 2.568 180.172 177.584 0.033 0.000 1.181 92 A CA 2.102 54.167 52.037 0.047 0.000 0.627 92 A CB -1.319 17.714 19.000 0.056 0.000 0.818 92 A HN 0.484 nan 8.150 nan 0.000 0.445 93 T N -0.440 114.125 114.554 0.018 0.000 2.777 93 T HA -0.093 4.257 4.350 0.000 0.000 0.266 93 T C 1.898 176.607 174.700 0.014 0.000 1.040 93 T CA 1.496 63.604 62.100 0.013 0.000 1.141 93 T CB -0.425 68.446 68.868 0.005 0.000 0.868 93 T HN 0.164 nan 8.240 nan 0.000 0.444 94 V N 1.620 121.542 119.914 0.014 0.000 2.295 94 V HA -0.137 3.983 4.120 0.000 0.000 0.246 94 V C 2.497 178.600 176.094 0.015 0.000 1.049 94 V CA 1.531 63.838 62.300 0.012 0.000 1.024 94 V CB -0.737 31.093 31.823 0.011 0.000 0.648 94 V HN 0.413 nan 8.190 nan 0.000 0.447 95 L N 0.008 121.243 121.223 0.020 0.000 1.994 95 L HA -0.161 4.179 4.340 0.000 0.000 0.208 95 L C 2.806 179.689 176.870 0.022 0.000 1.071 95 L CA 1.659 56.512 54.840 0.021 0.000 0.745 95 L CB -0.930 41.145 42.059 0.027 0.000 0.892 95 L HN 0.351 nan 8.230 nan 0.000 0.431 96 A N -0.280 122.556 122.820 0.027 0.000 1.873 96 A HA -0.352 3.968 4.320 0.000 0.000 0.218 96 A C 2.274 179.870 177.584 0.020 0.000 1.193 96 A CA 2.322 54.375 52.037 0.027 0.000 0.629 96 A CB -0.832 18.186 19.000 0.029 0.000 0.826 96 A HN 0.551 nan 8.150 nan 0.000 0.447 97 Q N -0.651 119.159 119.800 0.017 0.000 2.096 97 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 97 Q C 2.164 178.171 176.000 0.012 0.000 0.982 97 Q CA 1.896 57.707 55.803 0.013 0.000 0.850 97 Q CB -0.375 28.370 28.738 0.011 0.000 0.901 97 Q HN 0.619 nan 8.270 nan 0.000 0.422 98 A N 0.826 123.654 122.820 0.012 0.000 1.858 98 A HA -0.154 4.166 4.320 0.000 0.000 0.216 98 A C 2.013 179.604 177.584 0.011 0.000 1.190 98 A CA 1.469 53.512 52.037 0.010 0.000 0.617 98 A CB -0.684 18.322 19.000 0.010 0.000 0.827 98 A HN 0.490 nan 8.150 nan 0.000 0.443 99 I N -0.404 120.174 120.570 0.013 0.000 2.226 99 I HA -0.245 3.925 4.170 0.000 0.000 0.245 99 I C 2.287 178.412 176.117 0.013 0.000 1.100 99 I CA 1.295 62.603 61.300 0.013 0.000 1.374 99 I CB -0.358 37.652 38.000 0.016 0.000 1.057 99 I HN 0.291 nan 8.210 nan 0.000 0.413 100 I N 0.286 120.865 120.570 0.014 0.000 2.252 100 I HA -0.244 3.926 4.170 0.000 0.000 0.245 100 I C 2.557 178.681 176.117 0.011 0.000 1.102 100 I CA 1.409 62.717 61.300 0.014 0.000 1.385 100 I CB -0.539 37.471 38.000 0.016 0.000 1.064 100 I HN 0.221 nan 8.210 nan 0.000 0.414 101 T N 0.244 114.804 114.554 0.010 0.000 2.652 101 T HA -0.158 4.192 4.350 0.000 0.000 0.267 101 T C 1.802 176.506 174.700 0.007 0.000 1.039 101 T CA 1.307 63.412 62.100 0.008 0.000 1.153 101 T CB -0.150 68.722 68.868 0.007 0.000 0.863 101 T HN 0.288 nan 8.240 nan 0.000 0.428 102 E N 0.530 120.734 120.200 0.007 0.000 2.158 102 E HA 0.053 4.403 4.350 0.000 0.000 0.191 102 E C 2.511 179.115 176.600 0.007 0.000 0.982 102 E CA 0.718 57.122 56.400 0.006 0.000 0.823 102 E CB -0.682 29.021 29.700 0.006 0.000 0.766 102 E HN 0.554 nan 8.360 nan 0.000 0.468 103 G N 1.723 110.528 108.800 0.008 0.000 2.433 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 103 G C 1.712 176.617 174.900 0.008 0.000 1.186 103 G CA 0.496 45.601 45.100 0.008 0.000 0.779 103 G HN 0.176 nan 8.290 nan 0.000 0.543 104 L N 0.037 121.265 121.223 0.008 0.000 2.131 104 L HA -0.074 4.266 4.340 0.000 0.000 0.210 104 L C 2.931 179.805 176.870 0.005 0.000 1.092 104 L CA 1.134 55.978 54.840 0.007 0.000 0.759 104 L CB -0.330 41.733 42.059 0.007 0.000 0.903 104 L HN 0.225 nan 8.230 nan 0.000 0.435 105 K N 0.303 120.706 120.400 0.005 0.000 2.026 105 K HA -0.141 4.179 4.320 0.000 0.000 0.208 105 K C 2.304 178.906 176.600 0.004 0.000 1.048 105 K CA 1.430 57.719 56.287 0.004 0.000 0.929 105 K CB -0.273 32.229 32.500 0.004 0.000 0.713 105 K HN 0.277 nan 8.250 nan 0.000 0.439 106 A N 1.079 123.901 122.820 0.005 0.000 1.902 106 A HA -0.113 4.207 4.320 0.000 0.000 0.217 106 A C 2.399 179.986 177.584 0.005 0.000 1.181 106 A CA 1.318 53.358 52.037 0.004 0.000 0.623 106 A CB -0.679 18.324 19.000 0.005 0.000 0.818 106 A HN 0.067 nan 8.150 nan 0.000 0.443 107 V N -0.104 119.814 119.914 0.006 0.000 2.287 107 V HA -0.273 3.847 4.120 0.000 0.000 0.248 107 V C 3.018 179.115 176.094 0.005 0.000 1.053 107 V CA 2.044 64.348 62.300 0.007 0.000 1.027 107 V CB -1.118 30.710 31.823 0.008 0.000 0.646 107 V HN 0.610 nan 8.190 nan 0.000 0.447 108 A N -0.404 122.418 122.820 0.004 0.000 2.121 108 A HA 0.051 4.371 4.320 0.000 0.000 0.218 108 A C 2.180 179.765 177.584 0.002 0.000 1.154 108 A CA 1.524 53.563 52.037 0.003 0.000 0.679 108 A CB -0.486 18.515 19.000 0.002 0.000 0.795 108 A HN 0.591 nan 8.150 nan 0.000 0.458 109 A N -1.821 121.000 122.820 0.002 0.000 2.238 109 A HA 0.416 4.736 4.320 0.000 0.000 0.208 109 A C 1.693 179.278 177.584 0.002 0.000 1.177 109 A CA 1.173 53.211 52.037 0.002 0.000 0.804 109 A CB -0.741 18.260 19.000 0.002 0.000 0.823 109 A HN 1.778 nan 8.150 nan 0.000 0.482 110 G N -1.810 106.992 108.800 0.002 0.000 2.159 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 110 G C 0.157 175.059 174.900 0.003 0.000 0.986 110 G CA 0.171 45.272 45.100 0.002 0.000 0.651 110 G HN 0.359 nan 8.290 nan 0.000 0.523 111 M N 0.697 120.299 119.600 0.004 0.000 2.241 111 M HA 0.252 4.732 4.480 0.000 0.000 0.335 111 M C 0.728 177.031 176.300 0.005 0.000 1.122 111 M CA -0.545 54.757 55.300 0.004 0.000 1.164 111 M CB 0.469 33.072 32.600 0.004 0.000 1.459 111 M HN 0.167 nan 8.290 nan 0.000 0.461 112 N N 2.600 121.304 118.700 0.005 0.000 2.431 112 N HA 0.089 4.829 4.740 0.000 0.000 0.265 112 N C -2.153 173.362 175.510 0.008 0.000 1.184 112 N CA -1.309 51.744 53.050 0.006 0.000 0.943 112 N CB 1.097 39.587 38.487 0.005 0.000 1.080 112 N HN 0.270 nan 8.380 nan 0.000 0.477 113 P HA -0.150 nan 4.420 nan 0.000 0.216 113 P C 1.607 178.913 177.300 0.010 0.000 1.153 113 P CA 1.517 64.624 63.100 0.011 0.000 0.858 113 P CB 0.219 31.928 31.700 0.014 0.000 0.789 114 M N -1.251 118.355 119.600 0.010 0.000 2.175 114 M HA -0.109 4.371 4.480 0.000 0.000 0.264 114 M C 1.495 177.799 176.300 0.007 0.000 1.063 114 M CA 1.591 56.896 55.300 0.009 0.000 1.119 114 M CB -1.707 30.898 32.600 0.009 0.000 1.377 114 M HN -0.030 nan 8.290 nan 0.000 0.415 115 D N 0.455 120.859 120.400 0.007 0.000 2.097 115 D HA -0.076 4.564 4.640 0.000 0.000 0.197 115 D C 2.163 178.466 176.300 0.005 0.000 0.984 115 D CA 0.880 54.883 54.000 0.005 0.000 0.826 115 D CB -0.156 40.647 40.800 0.005 0.000 0.973 115 D HN 0.122 nan 8.370 nan 0.000 0.460 116 L N 1.422 122.648 121.223 0.006 0.000 2.051 116 L HA -0.192 4.148 4.340 0.000 0.000 0.214 116 L C 2.250 179.124 176.870 0.007 0.000 1.076 116 L CA 1.609 56.453 54.840 0.006 0.000 0.758 116 L CB -0.755 41.309 42.059 0.007 0.000 0.890 116 L HN 0.031 nan 8.230 nan 0.000 0.433 117 K N -0.756 119.648 120.400 0.008 0.000 2.097 117 K HA -0.198 4.122 4.320 0.000 0.000 0.205 117 K C 2.356 178.959 176.600 0.005 0.000 1.050 117 K CA 1.146 57.438 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 0.133 nan 8.250 nan 0.000 0.442 118 R N -0.103 120.399 120.500 0.005 0.000 2.081 118 R HA -0.099 4.241 4.340 0.000 0.000 0.235 118 R C 2.300 178.602 176.300 0.002 0.000 1.131 118 R CA 1.735 57.837 56.100 0.003 0.000 0.960 118 R CB -0.553 29.749 30.300 0.003 0.000 0.856 118 R HN 0.387 nan 8.270 nan 0.000 0.436 119 G N 0.906 109.708 108.800 0.003 0.000 2.421 119 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 119 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 119 G C 1.454 176.356 174.900 0.003 0.000 1.171 119 G CA 0.984 46.085 45.100 0.003 0.000 0.775 119 G HN 0.269 nan 8.290 nan 0.000 0.543 120 I N 1.050 121.622 120.570 0.004 0.000 2.163 120 I HA -0.179 3.991 4.170 0.000 0.000 0.243 120 I C 2.325 178.442 176.117 0.001 0.000 1.085 120 I CA 1.385 62.687 61.300 0.004 0.000 1.347 120 I CB -0.197 37.807 38.000 0.006 0.000 1.044 120 I HN 0.065 nan 8.210 nan 0.000 0.408 121 D N 0.608 121.008 120.400 -0.000 0.000 2.144 121 D HA -0.203 4.437 4.640 0.000 0.000 0.199 121 D C 2.063 178.360 176.300 -0.006 0.000 0.984 121 D CA 1.140 55.137 54.000 -0.004 0.000 0.834 121 D CB -0.193 40.605 40.800 -0.004 0.000 0.955 121 D HN 0.300 nan 8.370 nan 0.000 0.465 122 K N 0.652 121.050 120.400 -0.003 0.000 2.001 122 K HA -0.082 4.238 4.320 0.000 0.000 0.208 122 K C 2.077 178.676 176.600 -0.002 0.000 1.048 122 K CA 1.248 57.533 56.287 -0.002 0.000 0.932 122 K CB -0.093 32.407 32.500 -0.001 0.000 0.715 122 K HN 0.005 nan 8.250 nan 0.000 0.437 123 A N 0.743 123.563 122.820 -0.000 0.000 1.948 123 A HA -0.154 4.166 4.320 0.000 0.000 0.220 123 A C 2.232 179.816 177.584 -0.001 0.000 1.177 123 A CA 1.917 53.954 52.037 0.001 0.000 0.636 123 A CB -0.741 18.261 19.000 0.003 0.000 0.815 123 A HN 0.216 nan 8.150 nan 0.000 0.449 124 V N -0.552 119.360 119.914 -0.004 0.000 2.427 124 V HA -0.199 3.921 4.120 0.000 0.000 0.248 124 V C 2.711 178.798 176.094 -0.012 0.000 1.051 124 V CA 2.355 64.649 62.300 -0.009 0.000 1.048 124 V CB -1.175 30.639 31.823 -0.014 0.000 0.666 124 V HN 0.621 nan 8.190 nan 0.000 0.456 125 T N 0.247 114.794 114.554 -0.012 0.000 2.674 125 T HA -0.170 4.180 4.350 0.000 0.000 0.265 125 T C 1.963 176.659 174.700 -0.008 0.000 1.039 125 T CA 1.821 63.914 62.100 -0.012 0.000 1.150 125 T CB -0.253 68.609 68.868 -0.010 0.000 0.864 125 T HN 0.296 nan 8.240 nan 0.000 0.427 126 V N 1.850 121.762 119.914 -0.004 0.000 2.295 126 V HA -0.155 3.965 4.120 0.000 0.000 0.246 126 V C 2.924 179.018 176.094 0.000 0.000 1.049 126 V CA 1.649 63.948 62.300 -0.001 0.000 1.024 126 V CB -1.331 30.492 31.823 0.001 0.000 0.648 126 V HN 0.529 nan 8.190 nan 0.000 0.447 127 A N -0.068 122.752 122.820 0.000 0.000 1.908 127 A HA -0.180 4.140 4.320 0.000 0.000 0.218 127 A C 2.387 179.971 177.584 0.001 0.000 1.181 127 A CA 2.185 54.223 52.037 0.002 0.000 0.627 127 A CB -0.751 18.250 19.000 0.003 0.000 0.818 127 A HN 0.355 nan 8.150 nan 0.000 0.445 128 V N 0.053 119.964 119.914 -0.005 0.000 2.490 128 V HA -0.262 3.858 4.120 0.000 0.000 0.250 128 V C 2.354 178.446 176.094 -0.003 0.000 1.061 128 V CA 2.223 64.518 62.300 -0.007 0.000 1.064 128 V CB -0.842 30.971 31.823 -0.017 0.000 0.670 128 V HN 0.651 nan 8.190 nan 0.000 0.461 129 E N -0.339 119.860 120.200 -0.002 0.000 2.047 129 E HA -0.196 4.154 4.350 0.000 0.000 0.191 129 E C 2.331 178.934 176.600 0.004 0.000 0.987 129 E CA 1.160 57.560 56.400 0.000 0.000 0.799 129 E CB -0.136 29.564 29.700 0.001 0.000 0.752 129 E HN 0.564 nan 8.360 nan 0.000 0.449 130 E N 0.800 121.003 120.200 0.006 0.000 2.077 130 E HA -0.173 4.177 4.350 0.000 0.000 0.193 130 E C 2.292 178.899 176.600 0.011 0.000 0.989 130 E CA 0.764 57.169 56.400 0.009 0.000 0.800 130 E CB -0.183 29.523 29.700 0.011 0.000 0.746 130 E HN 0.319 nan 8.360 nan 0.000 0.452 131 L N 0.578 121.807 121.223 0.009 0.000 2.046 131 L HA -0.184 4.156 4.340 0.000 0.000 0.208 131 L C 2.641 179.517 176.870 0.011 0.000 1.077 131 L CA 1.169 56.015 54.840 0.011 0.000 0.747 131 L CB -0.310 41.755 42.059 0.009 0.000 0.896 131 L HN 0.062 nan 8.230 nan 0.000 0.432 132 K N -0.080 120.324 120.400 0.008 0.000 2.103 132 K HA -0.180 4.140 4.320 0.000 0.000 0.207 132 K C 2.113 178.718 176.600 0.009 0.000 1.048 132 K CA 1.392 57.683 56.287 0.007 0.000 0.930 132 K CB -0.095 32.408 32.500 0.005 0.000 0.716 132 K HN 0.307 nan 8.250 nan 0.000 0.444 133 A N 0.452 123.278 122.820 0.010 0.000 1.929 133 A HA -0.097 4.223 4.320 0.000 0.000 0.216 133 A C 1.957 179.549 177.584 0.014 0.000 1.176 133 A CA 0.976 53.020 52.037 0.011 0.000 0.628 133 A CB -0.380 18.627 19.000 0.011 0.000 0.816 133 A HN 0.320 nan 8.150 nan 0.000 0.444 134 L N -0.190 121.043 121.223 0.016 0.000 2.376 134 L HA 0.090 4.430 4.340 0.000 0.000 0.219 134 L C 1.389 178.271 176.870 0.019 0.000 1.133 134 L CA 0.747 55.600 54.840 0.020 0.000 0.816 134 L CB -0.262 41.811 42.059 0.023 0.000 0.933 134 L HN 0.277 nan 8.230 nan 0.000 0.449 135 S N -0.757 114.953 115.700 0.016 0.000 2.552 135 S HA 0.120 4.590 4.470 0.000 0.000 0.289 135 S C -0.142 174.467 174.600 0.015 0.000 1.304 135 S CA -0.506 57.703 58.200 0.015 0.000 1.063 135 S CB 0.344 63.552 63.200 0.013 0.000 0.848 135 S HN 0.042 nan 8.310 nan 0.000 0.499 136 V N 8.794 128.717 119.914 0.016 0.000 2.350 136 V HA 0.400 4.520 4.120 0.000 0.000 0.276 136 V C -1.726 174.376 176.094 0.013 0.000 1.028 136 V CA -1.770 60.538 62.300 0.015 0.000 0.860 136 V CB 1.265 33.097 31.823 0.016 0.000 0.990 136 V HN 0.803 nan 8.190 nan 0.000 0.453 137 P HA 0.071 nan 4.420 nan 0.000 0.270 137 P C -0.487 176.819 177.300 0.010 0.000 1.223 137 P CA -0.156 62.951 63.100 0.010 0.000 0.785 137 P CB 0.970 32.676 31.700 0.009 0.000 0.923 138 C N 2.567 121.872 119.300 0.009 0.000 3.164 138 C HA 0.444 4.904 4.460 0.000 0.000 0.250 138 C C 1.250 176.245 174.990 0.008 0.000 1.151 138 C CA 0.304 59.328 59.018 0.008 0.000 1.449 138 C CB -1.182 26.564 27.740 0.009 0.000 1.825 138 C HN 0.661 nan 8.230 nan 0.000 0.478 139 S N 1.871 117.575 115.700 0.006 0.000 2.891 139 S HA 0.185 4.655 4.470 0.000 0.000 0.247 139 S C 0.274 174.876 174.600 0.004 0.000 1.063 139 S CA 0.292 58.496 58.200 0.006 0.000 0.857 139 S CB -0.536 62.667 63.200 0.006 0.000 0.800 139 S HN 0.858 nan 8.310 nan 0.000 0.540 140 D N 2.255 122.657 120.400 0.004 0.000 2.423 140 D HA 0.129 4.769 4.640 0.000 0.000 0.238 140 D C 0.392 176.693 176.300 0.002 0.000 1.142 140 D CA 0.133 54.135 54.000 0.003 0.000 0.884 140 D CB 0.895 41.697 40.800 0.003 0.000 1.199 140 D HN 0.183 nan 8.370 nan 0.000 0.438 141 S N 1.334 117.034 115.700 0.001 0.000 2.440 141 S HA -0.177 4.293 4.470 0.000 0.000 0.238 141 S C 1.512 176.111 174.600 -0.001 0.000 1.010 141 S CA 1.125 59.324 58.200 -0.001 0.000 0.972 141 S CB -0.089 63.110 63.200 -0.002 0.000 0.774 141 S HN 0.436 nan 8.310 nan 0.000 0.501 142 K N 2.045 122.445 120.400 0.000 0.000 2.025 142 K HA 0.176 4.497 4.320 0.000 0.000 0.207 142 K C 2.242 178.843 176.600 0.001 0.000 1.049 142 K CA 1.206 57.493 56.287 0.000 0.000 0.933 142 K CB -0.836 31.665 32.500 0.001 0.000 0.714 142 K HN 0.295 nan 8.250 nan 0.000 0.438 143 A N 0.961 123.782 122.820 0.002 0.000 1.877 143 A HA -0.119 4.201 4.320 0.000 0.000 0.216 143 A C 2.237 179.822 177.584 0.002 0.000 1.186 143 A CA 1.433 53.472 52.037 0.003 0.000 0.620 143 A CB -0.759 18.243 19.000 0.004 0.000 0.822 143 A HN 0.206 nan 8.150 nan 0.000 0.443 144 I N -0.164 120.407 120.570 0.001 0.000 2.194 144 I HA -0.354 3.816 4.170 0.000 0.000 0.246 144 I C 2.952 179.067 176.117 -0.003 0.000 1.093 144 I CA 1.299 62.599 61.300 -0.000 0.000 1.355 144 I CB -0.380 37.620 38.000 -0.001 0.000 1.046 144 I HN 0.396 nan 8.210 nan 0.000 0.413 145 A N 0.041 122.859 122.820 -0.003 0.000 1.898 145 A HA -0.221 4.099 4.320 0.000 0.000 0.216 145 A C 2.247 179.828 177.584 -0.005 0.000 1.181 145 A CA 1.307 53.341 52.037 -0.005 0.000 0.620 145 A CB -0.552 18.445 19.000 -0.005 0.000 0.819 145 A HN 0.459 nan 8.150 nan 0.000 0.442 146 Q N -0.372 119.426 119.800 -0.002 0.000 2.061 146 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 146 Q C 2.157 178.156 176.000 -0.002 0.000 0.984 146 Q CA 1.806 57.608 55.803 -0.002 0.000 0.846 146 Q CB -0.405 28.333 28.738 0.000 0.000 0.902 146 Q HN 0.507 nan 8.270 nan 0.000 0.421 147 V N 0.438 120.352 119.914 -0.000 0.000 2.358 147 V HA -0.196 3.924 4.120 0.000 0.000 0.246 147 V C 2.259 178.352 176.094 -0.002 0.000 1.047 147 V CA 1.937 64.238 62.300 0.001 0.000 1.035 147 V CB -1.259 30.566 31.823 0.004 0.000 0.658 147 V HN 0.529 nan 8.190 nan 0.000 0.452 148 G N 0.426 109.223 108.800 -0.005 0.000 2.446 148 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 148 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 148 G C 1.840 176.734 174.900 -0.011 0.000 1.168 148 G CA 1.925 47.019 45.100 -0.010 0.000 0.771 148 G HN 0.570 nan 8.290 nan 0.000 0.551 149 T N -0.460 114.089 114.554 -0.009 0.000 2.821 149 T HA 0.028 4.378 4.350 0.000 0.000 0.267 149 T C 2.407 177.102 174.700 -0.008 0.000 1.046 149 T CA 1.051 63.146 62.100 -0.009 0.000 1.139 149 T CB -0.287 68.576 68.868 -0.008 0.000 0.871 149 T HN 0.246 nan 8.240 nan 0.000 0.454 150 I N 1.657 122.223 120.570 -0.006 0.000 2.163 150 I HA -0.190 3.980 4.170 0.000 0.000 0.243 150 I C 2.897 179.011 176.117 -0.005 0.000 1.085 150 I CA 1.588 62.885 61.300 -0.006 0.000 1.347 150 I CB -0.499 37.499 38.000 -0.003 0.000 1.044 150 I HN 0.328 nan 8.210 nan 0.000 0.408 151 S N 0.697 116.395 115.700 -0.003 0.000 2.402 151 S HA -0.029 4.441 4.470 0.000 0.000 0.229 151 S C 1.723 176.320 174.600 -0.005 0.000 1.021 151 S CA 1.058 59.257 58.200 -0.001 0.000 0.974 151 S CB -0.204 62.997 63.200 0.001 0.000 0.800 151 S HN 0.516 nan 8.310 nan 0.000 0.484 152 A N 1.561 124.375 122.820 -0.009 0.000 2.503 152 A HA 0.287 4.607 4.320 0.000 0.000 0.263 152 A C 0.653 178.231 177.584 -0.010 0.000 1.360 152 A CA -0.328 51.703 52.037 -0.011 0.000 0.969 152 A CB -0.665 18.326 19.000 -0.015 0.000 1.000 152 A HN 0.371 nan 8.150 nan 0.000 0.530 153 N N 0.133 118.828 118.700 -0.008 0.000 2.738 153 N HA -0.194 4.546 4.740 0.000 0.000 0.249 153 N C 0.060 175.564 175.510 -0.010 0.000 1.047 153 N CA 1.126 54.171 53.050 -0.009 0.000 0.707 153 N CB -1.589 36.893 38.487 -0.008 0.000 0.937 153 N HN 0.590 nan 8.380 nan 0.000 0.545 154 S N -1.192 114.503 115.700 -0.009 0.000 3.748 154 S HA -0.211 4.259 4.470 0.000 0.000 0.329 154 S C -0.366 174.228 174.600 -0.009 0.000 1.104 154 S CA 0.872 59.066 58.200 -0.009 0.000 0.954 154 S CB -0.827 62.367 63.200 -0.010 0.000 0.910 154 S HN 0.679 nan 8.310 nan 0.000 0.494 155 D N 1.418 121.813 120.400 -0.010 0.000 2.411 155 D HA 0.343 4.983 4.640 0.000 0.000 0.225 155 D C 1.175 177.469 176.300 -0.010 0.000 1.156 155 D CA -0.346 53.648 54.000 -0.010 0.000 0.874 155 D CB 0.884 41.678 40.800 -0.011 0.000 1.034 155 D HN 0.553 nan 8.370 nan 0.000 0.502 156 E N 1.618 121.812 120.200 -0.009 0.000 2.171 156 E HA -0.222 4.128 4.350 0.000 0.000 0.197 156 E C 1.174 177.768 176.600 -0.010 0.000 0.997 156 E CA 1.715 58.110 56.400 -0.008 0.000 0.810 156 E CB -0.356 29.340 29.700 -0.007 0.000 0.738 156 E HN 0.334 nan 8.360 nan 0.000 0.467 157 T N 0.215 114.763 114.554 -0.010 0.000 2.777 157 T HA -0.088 4.262 4.350 0.000 0.000 0.266 157 T C 1.968 176.659 174.700 -0.014 0.000 1.040 157 T CA 1.325 63.419 62.100 -0.011 0.000 1.141 157 T CB -0.388 68.473 68.868 -0.011 0.000 0.868 157 T HN 0.069 nan 8.240 nan 0.000 0.444 158 V N 1.599 121.503 119.914 -0.016 0.000 2.358 158 V HA -0.081 4.039 4.120 0.000 0.000 0.246 158 V C 2.911 178.993 176.094 -0.020 0.000 1.047 158 V CA 1.931 64.219 62.300 -0.020 0.000 1.035 158 V CB -1.412 30.398 31.823 -0.022 0.000 0.658 158 V HN 0.601 nan 8.190 nan 0.000 0.452 159 G N -0.300 108.491 108.800 -0.016 0.000 2.440 159 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 159 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 159 G C 1.671 176.563 174.900 -0.013 0.000 1.154 159 G CA 1.045 46.137 45.100 -0.014 0.000 0.767 159 G HN 0.462 nan 8.290 nan 0.000 0.552 160 K N -0.213 120.180 120.400 -0.012 0.000 2.009 160 K HA 0.034 4.354 4.320 0.000 0.000 0.210 160 K C 2.540 179.132 176.600 -0.013 0.000 1.049 160 K CA 0.934 57.214 56.287 -0.011 0.000 0.929 160 K CB -0.354 32.140 32.500 -0.010 0.000 0.714 160 K HN 0.248 nan 8.250 nan 0.000 0.440 161 L N 0.879 122.092 121.223 -0.016 0.000 1.990 161 L HA -0.274 4.066 4.340 0.000 0.000 0.213 161 L C 2.310 179.167 176.870 -0.021 0.000 1.072 161 L CA 1.016 55.845 54.840 -0.019 0.000 0.755 161 L CB -0.563 41.482 42.059 -0.023 0.000 0.889 161 L HN 0.213 nan 8.230 nan 0.000 0.432 162 I N 0.219 120.774 120.570 -0.024 0.000 2.099 162 I HA -0.308 3.862 4.170 0.000 0.000 0.239 162 I C 2.882 178.988 176.117 -0.018 0.000 1.066 162 I CA 1.879 63.164 61.300 -0.026 0.000 1.324 162 I CB -1.814 36.169 38.000 -0.028 0.000 1.037 162 I HN 0.228 nan 8.210 nan 0.000 0.401 163 A N 0.387 123.199 122.820 -0.014 0.000 1.908 163 A HA -0.234 4.086 4.320 0.000 0.000 0.218 163 A C 2.279 179.857 177.584 -0.009 0.000 1.181 163 A CA 1.894 53.925 52.037 -0.010 0.000 0.627 163 A CB -0.711 18.284 19.000 -0.008 0.000 0.818 163 A HN 0.547 nan 8.150 nan 0.000 0.445 164 E N -0.433 119.760 120.200 -0.010 0.000 2.047 164 E HA -0.080 4.270 4.350 0.000 0.000 0.191 164 E C 2.397 178.991 176.600 -0.010 0.000 0.987 164 E CA 0.916 57.310 56.400 -0.010 0.000 0.799 164 E CB -0.302 29.392 29.700 -0.010 0.000 0.752 164 E HN 0.619 nan 8.360 nan 0.000 0.449 165 A N 1.126 123.938 122.820 -0.013 0.000 1.877 165 A HA -0.207 4.113 4.320 0.000 0.000 0.216 165 A C 2.162 179.739 177.584 -0.010 0.000 1.186 165 A CA 1.452 53.481 52.037 -0.013 0.000 0.620 165 A CB -0.492 18.496 19.000 -0.019 0.000 0.822 165 A HN 0.168 nan 8.150 nan 0.000 0.443 166 M N -0.869 118.725 119.600 -0.010 0.000 2.159 166 M HA -0.183 4.297 4.480 0.000 0.000 0.263 166 M C 1.883 178.180 176.300 -0.004 0.000 1.063 166 M CA 2.165 57.461 55.300 -0.006 0.000 1.110 166 M CB -0.270 32.327 32.600 -0.005 0.000 1.374 166 M HN 0.644 nan 8.290 nan 0.000 0.411 167 D N -0.099 120.298 120.400 -0.005 0.000 2.144 167 D HA -0.187 4.453 4.640 0.000 0.000 0.200 167 D C 1.848 178.145 176.300 -0.003 0.000 0.978 167 D CA 1.194 55.192 54.000 -0.004 0.000 0.833 167 D CB 0.065 40.862 40.800 -0.004 0.000 0.961 167 D HN 0.139 nan 8.370 nan 0.000 0.470 168 K N -0.870 119.527 120.400 -0.005 0.000 2.486 168 K HA 0.075 4.395 4.320 0.000 0.000 0.194 168 K C 0.707 177.305 176.600 -0.004 0.000 1.033 168 K CA 0.293 56.577 56.287 -0.004 0.000 1.004 168 K CB 0.456 32.953 32.500 -0.006 0.000 0.798 168 K HN 0.099 nan 8.250 nan 0.000 0.495 169 V N -0.777 119.135 119.914 -0.003 0.000 3.509 169 V HA 0.256 4.376 4.120 0.000 0.000 0.286 169 V C -0.502 175.592 176.094 -0.000 0.000 1.618 169 V CA 0.450 62.749 62.300 -0.002 0.000 1.088 169 V CB 0.866 32.688 31.823 -0.003 0.000 0.909 169 V HN 0.433 nan 8.190 nan 0.000 0.429 170 G N 1.022 109.822 108.800 -0.000 0.000 2.692 170 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 170 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 170 G C 0.045 174.947 174.900 0.002 0.000 1.243 170 G CA 0.068 45.169 45.100 0.001 0.000 0.782 170 G HN 0.256 nan 8.290 nan 0.000 0.625 171 K N 0.026 120.428 120.400 0.004 0.000 2.283 171 K HA -0.030 4.290 4.320 0.000 0.000 0.202 171 K C 1.238 177.843 176.600 0.009 0.000 1.048 171 K CA 1.422 57.712 56.287 0.005 0.000 0.948 171 K CB 0.096 32.600 32.500 0.006 0.000 0.742 171 K HN 0.498 nan 8.250 nan 0.000 0.458 172 E N 0.311 120.516 120.200 0.009 0.000 2.558 172 E HA 0.102 4.452 4.350 0.000 0.000 0.205 172 E C 0.463 177.070 176.600 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 0.701 109.506 108.800 0.008 0.000 2.562 173 G HA2 0.270 4.230 3.960 0.000 0.000 0.275 173 G HA3 0.270 4.230 3.960 0.000 0.000 0.275 173 G C -0.316 174.589 174.900 0.008 0.000 1.196 173 G CA -0.453 44.652 45.100 0.007 0.000 0.908 173 G HN 0.088 nan 8.290 nan 0.000 0.524 174 V N 1.146 121.064 119.914 0.007 0.000 2.432 174 V HA 0.594 4.714 4.120 0.000 0.000 0.271 174 V C -0.265 175.829 176.094 -0.001 0.000 1.046 174 V CA -0.499 61.804 62.300 0.005 0.000 0.945 174 V CB 0.039 31.865 31.823 0.004 0.000 0.992 174 V HN 0.436 nan 8.190 nan 0.000 0.471 175 I N 6.571 127.139 120.570 -0.004 0.000 2.498 175 I HA 0.522 4.692 4.170 0.000 0.000 0.290 175 I C 0.148 176.253 176.117 -0.019 0.000 1.032 175 I CA -0.402 60.890 61.300 -0.014 0.000 1.073 175 I CB 2.450 40.437 38.000 -0.022 0.000 1.251 175 I HN 0.755 nan 8.210 nan 0.000 0.426 176 T N 2.554 117.095 114.554 -0.022 0.000 2.942 176 T HA 0.792 5.142 4.350 0.000 0.000 0.289 176 T C -0.659 174.022 174.700 -0.032 0.000 1.044 176 T CA -0.775 61.311 62.100 -0.024 0.000 1.023 176 T CB 2.125 70.983 68.868 -0.018 0.000 1.123 176 T HN 0.201 nan 8.240 nan 0.000 0.512 177 V N 1.554 121.448 119.914 -0.034 0.000 2.487 177 V HA 0.588 4.708 4.120 0.000 0.000 0.298 177 V C -0.334 175.746 176.094 -0.024 0.000 1.028 177 V CA -0.697 61.582 62.300 -0.036 0.000 0.860 177 V CB 1.418 33.210 31.823 -0.051 0.000 0.991 177 V HN 1.017 nan 8.190 nan 0.000 0.427 178 E N 1.633 121.820 120.200 -0.021 0.000 2.423 178 E HA 0.426 4.776 4.350 0.000 0.000 0.269 178 E C -1.506 175.085 176.600 -0.015 0.000 0.948 178 E CA -1.078 55.312 56.400 -0.017 0.000 0.802 178 E CB 1.777 31.468 29.700 -0.016 0.000 1.339 178 E HN 0.575 nan 8.360 nan 0.000 0.445 179 D N 0.699 121.091 120.400 -0.013 0.000 2.414 179 D HA 0.197 4.837 4.640 0.000 0.000 0.242 179 D C 0.058 176.350 176.300 -0.012 0.000 1.129 179 D CA 0.283 54.276 54.000 -0.012 0.000 0.885 179 D CB 1.068 41.862 40.800 -0.009 0.000 1.198 179 D HN 0.484 nan 8.370 nan 0.000 0.437 180 G N -0.360 108.433 108.800 -0.011 0.000 2.537 180 G HA2 0.296 4.256 3.960 0.000 0.000 0.273 180 G HA3 0.296 4.256 3.960 0.000 0.000 0.273 180 G C 0.913 175.807 174.900 -0.009 0.000 1.189 180 G CA -0.358 44.736 45.100 -0.011 0.000 0.881 180 G HN 0.443 nan 8.290 nan 0.000 0.535 181 T N -2.453 112.096 114.554 -0.009 0.000 3.060 181 T HA 0.488 4.838 4.350 0.000 0.000 0.249 181 T C 1.095 175.790 174.700 -0.007 0.000 1.079 181 T CA 0.695 62.790 62.100 -0.008 0.000 1.013 181 T CB 0.348 69.210 68.868 -0.008 0.000 0.975 181 T HN 1.159 nan 8.240 nan 0.000 0.518 182 G N 0.771 109.567 108.800 -0.007 0.000 2.619 182 G HA2 0.411 4.371 3.960 0.000 0.000 0.146 182 G HA3 0.411 4.371 3.960 0.000 0.000 0.146 182 G C -0.192 174.704 174.900 -0.007 0.000 1.192 182 G CA -0.123 44.973 45.100 -0.006 0.000 1.063 182 G HN 0.121 nan 8.290 nan 0.000 0.538 183 L N 0.004 121.223 121.223 -0.006 0.000 2.102 183 L HA 0.398 4.738 4.340 0.000 0.000 0.202 183 L C 1.041 177.907 176.870 -0.007 0.000 1.076 183 L CA 1.185 56.021 54.840 -0.006 0.000 0.761 183 L CB -0.366 41.690 42.059 -0.006 0.000 0.921 183 L HN 0.342 nan 8.230 nan 0.000 0.444 184 Q N 1.504 121.300 119.800 -0.007 0.000 2.352 184 Q HA 0.105 4.445 4.340 0.000 0.000 0.260 184 Q C -0.765 175.229 176.000 -0.009 0.000 0.976 184 Q CA 0.017 55.815 55.803 -0.008 0.000 0.881 184 Q CB 0.529 29.262 28.738 -0.007 0.000 1.235 184 Q HN 0.304 nan 8.270 nan 0.000 0.419 185 D N 1.714 122.109 120.400 -0.010 0.000 2.313 185 D HA 0.198 4.838 4.640 0.000 0.000 0.247 185 D C -0.101 176.193 176.300 -0.011 0.000 1.094 185 D CA 0.019 54.012 54.000 -0.011 0.000 0.925 185 D CB 1.099 41.891 40.800 -0.013 0.000 1.188 185 D HN 0.257 nan 8.370 nan 0.000 0.430 186 E N 0.596 120.789 120.200 -0.012 0.000 2.312 186 E HA 0.567 4.917 4.350 0.000 0.000 0.267 186 E C -0.967 175.625 176.600 -0.013 0.000 0.894 186 E CA -0.956 55.437 56.400 -0.011 0.000 0.773 186 E CB 2.735 32.429 29.700 -0.011 0.000 1.241 186 E HN 0.157 nan 8.360 nan 0.000 0.432 187 L N 2.336 123.552 121.223 -0.012 0.000 2.516 187 L HA 0.446 4.786 4.340 0.000 0.000 0.267 187 L C -2.078 174.785 176.870 -0.011 0.000 0.957 187 L CA -0.322 54.511 54.840 -0.012 0.000 0.860 187 L CB 1.551 43.602 42.059 -0.012 0.000 1.265 187 L HN 0.487 nan 8.230 nan 0.000 0.403 188 D N 4.363 124.757 120.400 -0.011 0.000 2.970 188 D HA 0.309 4.949 4.640 0.000 0.000 0.230 188 D C -0.888 175.407 176.300 -0.009 0.000 1.276 188 D CA -0.390 53.604 54.000 -0.009 0.000 0.910 188 D CB 1.938 42.733 40.800 -0.009 0.000 1.590 188 D HN 0.304 nan 8.370 nan 0.000 0.551 189 V N 1.332 121.242 119.914 -0.007 0.000 2.637 189 V HA 0.365 4.485 4.120 0.000 0.000 0.296 189 V C 0.497 176.588 176.094 -0.005 0.000 1.046 189 V CA -0.407 61.890 62.300 -0.006 0.000 1.066 189 V CB 1.289 33.109 31.823 -0.004 0.000 0.968 189 V HN 0.565 nan 8.190 nan 0.000 0.483 190 V N 3.437 123.349 119.914 -0.005 0.000 3.078 190 V HA 0.520 4.640 4.120 0.000 0.000 0.311 190 V C -0.345 175.749 176.094 -0.001 0.000 1.138 190 V CA -0.882 61.415 62.300 -0.004 0.000 1.007 190 V CB 2.384 34.203 31.823 -0.007 0.000 1.045 190 V HN 0.971 nan 8.190 nan 0.000 0.432 191 E N 2.198 122.398 120.200 -0.000 0.000 2.383 191 E HA 0.513 4.863 4.350 0.000 0.000 0.257 191 E C 0.108 176.712 176.600 0.007 0.000 1.079 191 E CA 1.340 57.743 56.400 0.004 0.000 0.934 191 E CB 0.298 30.000 29.700 0.003 0.000 0.978 191 E HN 1.020 nan 8.360 nan 0.000 0.462 192 G N 2.797 111.604 108.800 0.012 0.000 2.606 192 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 192 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 192 G C -1.385 173.534 174.900 0.032 0.000 1.360 192 G CA -0.611 44.500 45.100 0.018 0.000 0.783 192 G HN 0.506 nan 8.290 nan 0.000 0.484 193 M N -0.403 119.223 119.600 0.043 0.000 2.732 193 M HA 0.601 5.081 4.480 0.000 0.000 0.272 193 M C -2.421 173.919 176.300 0.067 0.000 1.203 193 M CA -0.658 54.685 55.300 0.072 0.000 0.841 193 M CB 2.398 35.067 32.600 0.115 0.000 1.685 193 M HN 0.745 nan 8.290 nan 0.000 0.492 194 Q N 3.024 122.875 119.800 0.084 0.000 2.284 194 Q HA 0.642 4.982 4.340 0.000 0.000 0.269 194 Q C -2.287 173.775 176.000 0.103 0.000 1.026 194 Q CA -0.654 55.150 55.803 0.002 0.000 0.831 194 Q CB 2.107 30.825 28.738 -0.033 0.000 1.322 194 Q HN 0.596 nan 8.270 nan 0.000 0.419 195 F N -0.005 119.942 119.950 -0.005 0.000 2.588 195 F HA 0.539 5.067 4.527 0.000 0.000 0.314 195 F C -0.577 175.218 175.800 -0.008 0.000 1.069 195 F CA -1.177 56.820 58.000 -0.004 0.000 0.931 195 F CB 1.235 40.234 39.000 -0.002 0.000 1.260 195 F HN 0.301 nan 8.300 nan 0.000 0.465 196 D N 3.630 124.136 120.400 0.176 0.000 2.545 196 D HA 0.167 4.807 4.640 0.000 0.000 0.227 196 D C -0.308 176.064 176.300 0.119 0.000 1.150 196 D CA 0.289 54.335 54.000 0.077 0.000 1.046 196 D CB 0.009 40.849 40.800 0.067 0.000 1.098 196 D HN 0.327 nan 8.370 nan 0.000 0.502 197 R N 0.726 121.259 120.500 0.055 0.000 2.510 197 R HA 0.424 4.764 4.340 0.000 0.000 0.287 197 R C 0.189 176.448 176.300 -0.068 0.000 1.084 197 R CA -0.658 55.495 56.100 0.089 0.000 0.934 197 R CB 1.984 32.497 30.300 0.355 0.000 1.201 197 R HN 0.263 nan 8.270 nan 0.000 0.431 198 G N 1.286 110.026 108.800 -0.100 0.000 2.557 198 G HA2 0.422 4.382 3.960 0.000 0.000 0.302 198 G HA3 0.422 4.382 3.960 0.000 0.000 0.302 198 G C -0.567 174.252 174.900 -0.135 0.000 1.311 198 G CA -0.493 44.454 45.100 -0.255 0.000 1.030 198 G HN 0.428 nan 8.290 nan 0.000 0.509 199 Y N -0.843 119.503 120.300 0.076 0.000 2.597 199 Y HA 0.317 4.867 4.550 0.000 0.000 0.336 199 Y C 1.346 177.370 175.900 0.206 0.000 1.216 199 Y CA -1.097 57.096 58.100 0.155 0.000 1.463 199 Y CB 0.246 38.846 38.460 0.234 0.000 1.303 199 Y HN 0.213 nan 8.280 nan 0.000 0.576 200 L N 1.291 122.816 121.223 0.503 0.000 2.109 200 L HA -0.048 4.292 4.340 0.000 0.000 0.207 200 L C 1.127 178.201 176.870 0.340 0.000 1.086 200 L CA 1.466 56.532 54.840 0.375 0.000 0.760 200 L CB -0.192 42.066 42.059 0.332 0.000 0.910 200 L HN 0.739 nan 8.230 nan 0.000 0.437 201 S N -1.497 114.421 115.700 0.363 0.000 2.502 201 S HA 0.365 4.835 4.470 0.000 0.000 0.304 201 S C -2.023 172.523 174.600 -0.090 0.000 1.097 201 S CA -1.509 56.675 58.200 -0.027 0.000 1.045 201 S CB 1.684 64.549 63.200 -0.558 0.000 1.019 201 S HN -0.201 nan 8.310 nan 0.000 0.481 202 P HA -0.024 nan 4.420 nan 0.000 0.222 202 P C 0.154 177.254 177.300 -0.332 0.000 1.147 202 P CA 0.846 63.764 63.100 -0.303 0.000 0.790 202 P CB -0.049 31.638 31.700 -0.021 0.000 0.780 203 Y N -2.778 117.284 120.300 -0.397 0.000 2.619 203 Y HA 0.022 4.572 4.550 -0.000 0.000 0.308 203 Y C 1.382 177.092 175.900 -0.316 0.000 1.192 203 Y CA 0.290 58.184 58.100 -0.344 0.000 1.319 203 Y CB -1.195 37.063 38.460 -0.338 0.000 1.030 203 Y HN -0.029 nan 8.280 nan 0.000 0.517 204 F N -0.680 119.188 119.950 -0.137 0.000 2.776 204 F HA 0.119 4.646 4.527 0.000 0.000 0.300 204 F C 0.959 176.659 175.800 -0.166 0.000 1.116 204 F CA -0.789 57.140 58.000 -0.119 0.000 1.375 204 F CB -0.176 38.775 39.000 -0.082 0.000 1.109 204 F HN -0.184 nan 8.300 nan 0.000 0.585 205 I N 1.441 121.939 120.570 -0.120 0.000 2.821 205 I HA -0.164 4.006 4.170 0.000 0.000 0.294 205 I C 0.801 176.899 176.117 -0.031 0.000 1.210 205 I CA 0.439 61.673 61.300 -0.111 0.000 1.430 205 I CB -0.595 37.298 38.000 -0.177 0.000 1.356 205 I HN 0.127 nan 8.210 nan 0.000 0.563 206 N N 4.667 123.367 118.700 0.001 0.000 2.681 206 N HA 0.186 4.926 4.740 0.000 0.000 0.311 206 N C 0.959 176.464 175.510 -0.008 0.000 1.303 206 N CA -0.508 52.546 53.050 0.007 0.000 0.926 206 N CB 0.684 39.184 38.487 0.020 0.000 1.136 206 N HN 0.210 nan 8.380 nan 0.000 0.592 207 K N 0.310 120.707 120.400 -0.005 0.000 2.107 207 K HA -0.080 4.240 4.320 0.000 0.000 0.211 207 K C -1.636 174.957 176.600 -0.012 0.000 1.049 207 K CA 1.248 57.529 56.287 -0.010 0.000 0.927 207 K CB -1.316 31.181 32.500 -0.005 0.000 0.714 207 K HN 0.570 nan 8.250 nan 0.000 0.452 208 P HA -0.040 nan 4.420 nan 0.000 0.259 208 P C -0.720 176.577 177.300 -0.005 0.000 1.211 208 P CA 0.406 63.507 63.100 0.002 0.000 0.810 208 P CB 0.930 32.639 31.700 0.015 0.000 0.815 209 E N 1.292 121.483 120.200 -0.015 0.000 2.331 209 E HA -0.140 4.210 4.350 0.000 0.000 0.199 209 E C 1.605 178.197 176.600 -0.014 0.000 1.008 209 E CA 1.505 57.889 56.400 -0.026 0.000 0.843 209 E CB -0.862 28.819 29.700 -0.032 0.000 0.761 209 E HN 0.545 nan 8.360 nan 0.000 0.507 210 T N -2.275 112.281 114.554 0.003 0.000 3.228 210 T HA 0.097 4.447 4.350 0.000 0.000 0.261 210 T C 1.473 176.189 174.700 0.027 0.000 1.171 210 T CA 0.383 62.493 62.100 0.016 0.000 1.056 210 T CB -0.400 68.486 68.868 0.031 0.000 0.938 210 T HN 0.302 nan 8.240 nan 0.000 0.539 211 G N 0.160 108.977 108.800 0.028 0.000 2.182 211 G HA2 0.127 4.087 3.960 0.000 0.000 0.248 211 G HA3 0.127 4.087 3.960 0.000 0.000 0.248 211 G C 0.069 175.061 174.900 0.153 0.000 1.042 211 G CA -0.192 44.949 45.100 0.067 0.000 0.775 211 G HN 1.186 nan 8.290 nan 0.000 0.501 212 A N -1.738 121.150 122.820 0.115 0.000 2.475 212 A HA 1.041 5.361 4.320 0.000 0.000 0.281 212 A C -0.307 177.345 177.584 0.114 0.000 1.263 212 A CA -0.169 51.958 52.037 0.149 0.000 0.776 212 A CB 2.310 21.359 19.000 0.083 0.000 1.347 212 A HN 1.859 nan 8.150 nan 0.000 0.443 213 V N 0.165 120.147 119.914 0.113 0.000 2.612 213 V HA 0.678 4.798 4.120 0.000 0.000 0.301 213 V C -1.463 174.654 176.094 0.039 0.000 1.059 213 V CA -0.302 62.041 62.300 0.073 0.000 0.886 213 V CB 1.481 33.362 31.823 0.097 0.000 1.007 213 V HN 0.927 nan 8.190 nan 0.000 0.426 214 E N 5.383 125.595 120.200 0.021 0.000 2.179 214 E HA 0.721 5.072 4.350 0.000 0.000 0.275 214 E C -1.132 175.468 176.600 -0.001 0.000 0.945 214 E CA -0.253 56.150 56.400 0.005 0.000 0.792 214 E CB 1.952 31.653 29.700 0.003 0.000 1.125 214 E HN 0.758 nan 8.360 nan 0.000 0.397 215 L N 2.904 124.120 121.223 -0.010 0.000 2.406 215 L HA 0.408 4.748 4.340 0.000 0.000 0.270 215 L C -0.633 176.222 176.870 -0.025 0.000 0.982 215 L CA -0.889 53.942 54.840 -0.015 0.000 0.843 215 L CB 1.726 43.774 42.059 -0.018 0.000 1.225 215 L HN 0.377 nan 8.230 nan 0.000 0.412 216 E N 1.475 121.660 120.200 -0.026 0.000 2.259 216 E HA 0.245 4.595 4.350 0.000 0.000 0.281 216 E C 0.192 176.757 176.600 -0.059 0.000 1.037 216 E CA 0.158 56.536 56.400 -0.036 0.000 0.854 216 E CB 0.921 30.604 29.700 -0.029 0.000 1.051 216 E HN 0.522 nan 8.360 nan 0.000 0.409 217 S N 2.704 118.357 115.700 -0.079 0.000 3.550 217 S HA -0.139 4.331 4.470 0.000 0.000 0.372 217 S C -2.219 172.273 174.600 -0.180 0.000 0.966 217 S CA 0.462 58.582 58.200 -0.133 0.000 1.229 217 S CB -1.536 61.580 63.200 -0.140 0.000 0.917 217 S HN 0.481 nan 8.310 nan 0.000 0.496 218 P HA 0.429 nan 4.420 nan 0.000 0.276 218 P C -0.303 176.927 177.300 -0.117 0.000 1.244 218 P CA -0.518 62.532 63.100 -0.084 0.000 0.801 218 P CB 0.489 32.175 31.700 -0.023 0.000 1.006 219 F N 1.286 121.234 119.950 -0.003 0.000 2.391 219 F HA 0.247 4.774 4.527 0.000 0.000 0.359 219 F C 0.694 176.495 175.800 0.001 0.000 1.122 219 F CA -0.580 57.420 58.000 0.000 0.000 1.120 219 F CB 0.391 39.391 39.000 0.000 0.000 1.142 219 F HN 0.048 nan 8.300 nan 0.000 0.483 220 I N 5.900 126.604 120.570 0.223 0.000 2.352 220 I HA 0.138 4.309 4.170 0.000 0.000 0.290 220 I C -0.331 175.854 176.117 0.115 0.000 1.036 220 I CA -0.781 60.599 61.300 0.133 0.000 1.336 220 I CB 0.801 38.862 38.000 0.102 0.000 1.407 220 I HN 0.303 nan 8.210 nan 0.000 0.497 221 L N 8.650 129.918 121.223 0.076 0.000 2.276 221 L HA 0.477 4.817 4.340 0.000 0.000 0.286 221 L C -0.904 175.986 176.870 0.034 0.000 1.024 221 L CA -0.272 54.593 54.840 0.042 0.000 0.826 221 L CB 0.886 42.959 42.059 0.023 0.000 1.211 221 L HN 0.352 nan 8.230 nan 0.000 0.422 222 L N 6.242 127.479 121.223 0.024 0.000 2.262 222 L HA 0.817 5.157 4.340 0.000 0.000 0.288 222 L C 0.005 176.877 176.870 0.003 0.000 1.035 222 L CA -0.055 54.792 54.840 0.012 0.000 0.820 222 L CB 1.309 43.371 42.059 0.005 0.000 1.204 222 L HN 0.767 nan 8.230 nan 0.000 0.424 223 A N 1.626 124.448 122.820 0.004 0.000 2.385 223 A HA 0.531 4.851 4.320 0.000 0.000 0.290 223 A C 0.061 177.646 177.584 0.002 0.000 1.094 223 A CA -0.623 51.416 52.037 0.002 0.000 0.729 223 A CB 0.729 19.733 19.000 0.007 0.000 1.194 223 A HN 0.721 nan 8.150 nan 0.000 0.442 224 D N 2.058 122.456 120.400 -0.002 0.000 2.336 224 D HA -0.016 4.624 4.640 0.000 0.000 0.229 224 D C 0.449 176.754 176.300 0.008 0.000 1.061 224 D CA 0.296 54.295 54.000 -0.001 0.000 0.875 224 D CB 0.187 40.982 40.800 -0.008 0.000 0.904 224 D HN 0.524 nan 8.370 nan 0.000 0.525 225 K N 0.696 121.102 120.400 0.010 0.000 2.098 225 K HA 0.208 4.529 4.320 0.000 0.000 0.244 225 K C -0.335 176.277 176.600 0.020 0.000 1.014 225 K CA -0.685 55.610 56.287 0.013 0.000 0.917 225 K CB 0.892 33.398 32.500 0.011 0.000 1.072 225 K HN -0.228 nan 8.250 nan 0.000 0.477 226 K N 3.143 123.556 120.400 0.021 0.000 2.268 226 K HA 0.272 4.592 4.320 0.000 0.000 0.276 226 K C -0.560 176.055 176.600 0.025 0.000 1.080 226 K CA -0.591 55.712 56.287 0.026 0.000 0.910 226 K CB 0.694 33.209 32.500 0.026 0.000 1.163 226 K HN 0.410 nan 8.250 nan 0.000 0.465 227 I N 3.487 124.075 120.570 0.030 0.000 2.308 227 I HA 0.001 4.171 4.170 0.000 0.000 0.293 227 I C 1.200 177.337 176.117 0.032 0.000 1.078 227 I CA 0.199 61.516 61.300 0.029 0.000 1.292 227 I CB 0.270 38.290 38.000 0.032 0.000 1.423 227 I HN 0.579 nan 8.210 nan 0.000 0.493 228 S N 3.673 119.388 115.700 0.025 0.000 2.506 228 S HA 0.152 4.622 4.470 0.000 0.000 0.219 228 S C 0.714 175.325 174.600 0.019 0.000 1.031 228 S CA -0.273 57.941 58.200 0.022 0.000 0.911 228 S CB 0.427 63.637 63.200 0.017 0.000 0.812 228 S HN 0.647 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 0.389 5.129 4.740 0.000 0.000 0.304 229 N C 0.425 175.944 175.510 0.016 0.000 1.072 229 N CA -0.571 52.487 53.050 0.014 0.000 0.802 229 N CB 1.803 40.296 38.487 0.009 0.000 1.348 229 N HN 0.129 nan 8.380 nan 0.000 0.484 230 I N 1.591 122.170 120.570 0.015 0.000 2.617 230 I HA 0.077 4.247 4.170 0.000 0.000 0.256 230 I C 2.037 178.160 176.117 0.010 0.000 1.167 230 I CA 0.649 61.959 61.300 0.016 0.000 1.469 230 I CB -0.374 37.636 38.000 0.018 0.000 1.098 230 I HN 0.425 nan 8.210 nan 0.000 0.436 231 R N 1.776 122.280 120.500 0.008 0.000 2.168 231 R HA -0.260 4.080 4.340 0.000 0.000 0.242 231 R C 1.796 178.098 176.300 0.002 0.000 1.123 231 R CA 2.478 58.581 56.100 0.004 0.000 0.928 231 R CB -0.884 29.418 30.300 0.003 0.000 0.873 231 R HN 0.626 nan 8.270 nan 0.000 0.434 232 E N 0.017 120.218 120.200 0.003 0.000 2.438 232 E HA -0.085 4.265 4.350 0.000 0.000 0.192 232 E C 1.306 177.905 176.600 -0.002 0.000 1.110 232 E CA 0.712 57.112 56.400 0.000 0.000 0.893 232 E CB -0.034 29.667 29.700 0.001 0.000 0.990 232 E HN 0.407 nan 8.360 nan 0.000 0.490 233 M N -0.369 119.231 119.600 0.000 0.000 2.251 233 M HA 0.247 4.727 4.480 0.000 0.000 0.308 233 M C 0.873 177.170 176.300 -0.005 0.000 0.967 233 M CA 0.082 55.381 55.300 -0.002 0.000 1.103 233 M CB 0.364 32.968 32.600 0.006 0.000 1.815 233 M HN 0.186 nan 8.290 nan 0.000 0.623 234 L N 1.241 122.463 121.223 -0.002 0.000 2.021 234 L HA -0.199 4.141 4.340 0.000 0.000 0.215 234 L C -0.815 176.049 176.870 -0.011 0.000 1.074 234 L CA 1.812 56.650 54.840 -0.003 0.000 0.760 234 L CB -2.214 39.845 42.059 -0.000 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 1.913 179.190 177.300 -0.037 0.000 1.157 235 P CA 1.337 64.423 63.100 -0.024 0.000 0.874 235 P CB 0.012 31.698 31.700 -0.024 0.000 0.790 236 V N -0.546 119.342 119.914 -0.043 0.000 2.261 236 V HA -0.251 3.869 4.120 0.000 0.000 0.246 236 V C 2.482 178.538 176.094 -0.062 0.000 1.047 236 V CA 1.757 64.017 62.300 -0.067 0.000 1.015 236 V CB -1.485 30.302 31.823 -0.060 0.000 0.642 236 V HN 0.058 nan 8.190 nan 0.000 0.446 237 L N -0.226 120.978 121.223 -0.031 0.000 2.043 237 L HA -0.265 4.075 4.340 0.000 0.000 0.212 237 L C 2.640 179.502 176.870 -0.012 0.000 1.075 237 L CA 1.928 56.760 54.840 -0.013 0.000 0.752 237 L CB -0.709 41.353 42.059 0.004 0.000 0.891 237 L HN 0.425 nan 8.230 nan 0.000 0.432 238 E N -0.052 120.139 120.200 -0.016 0.000 2.051 238 E HA -0.230 4.120 4.350 0.000 0.000 0.192 238 E C 2.332 178.920 176.600 -0.020 0.000 0.991 238 E CA 1.193 57.586 56.400 -0.012 0.000 0.799 238 E CB -0.240 29.453 29.700 -0.012 0.000 0.748 238 E HN 0.518 nan 8.360 nan 0.000 0.449 239 A N 1.012 123.804 122.820 -0.046 0.000 1.908 239 A HA -0.171 4.149 4.320 0.000 0.000 0.218 239 A C 2.533 180.075 177.584 -0.071 0.000 1.181 239 A CA 1.396 53.392 52.037 -0.068 0.000 0.627 239 A CB -0.776 18.155 19.000 -0.114 0.000 0.818 239 A HN 0.125 nan 8.150 nan 0.000 0.445 240 V N -0.108 119.756 119.914 -0.083 0.000 2.343 240 V HA -0.264 3.856 4.120 0.000 0.000 0.247 240 V C 3.058 179.188 176.094 0.059 0.000 1.051 240 V CA 1.960 64.247 62.300 -0.021 0.000 1.036 240 V CB -1.348 30.476 31.823 0.002 0.000 0.654 240 V HN 0.628 nan 8.190 nan 0.000 0.451 241 A N -0.127 122.712 122.820 0.032 0.000 1.908 241 A HA -0.267 4.053 4.320 0.000 0.000 0.218 241 A C 2.278 179.887 177.584 0.042 0.000 1.181 241 A CA 2.089 54.150 52.037 0.039 0.000 0.627 241 A CB -0.484 18.531 19.000 0.025 0.000 0.818 241 A HN 0.566 nan 8.150 nan 0.000 0.445 242 K N -0.427 119.992 120.400 0.031 0.000 2.147 242 K HA -0.053 4.267 4.320 0.000 0.000 0.205 242 K C 2.030 178.664 176.600 0.056 0.000 1.049 242 K CA 1.068 57.374 56.287 0.032 0.000 0.936 242 K CB -0.260 32.251 32.500 0.017 0.000 0.722 242 K HN 0.466 nan 8.250 nan 0.000 0.446 243 A N 0.289 123.164 122.820 0.091 0.000 2.123 243 A HA 0.140 4.460 4.320 0.000 0.000 0.214 243 A C 1.732 179.384 177.584 0.113 0.000 1.152 243 A CA 1.027 53.151 52.037 0.145 0.000 0.728 243 A CB -0.382 18.809 19.000 0.319 0.000 0.814 243 A HN 0.410 nan 8.150 nan 0.000 0.464 244 G N -0.586 108.268 108.800 0.091 0.000 2.220 244 G HA2 -0.326 3.634 3.960 0.000 0.000 0.269 244 G HA3 -0.326 3.634 3.960 0.000 0.000 0.269 244 G C 0.343 175.282 174.900 0.066 0.000 0.977 244 G CA 0.912 46.050 45.100 0.064 0.000 0.634 244 G HN 0.624 nan 8.290 nan 0.000 0.539 245 K N 1.770 122.230 120.400 0.100 0.000 2.185 245 K HA 0.446 4.766 4.320 0.000 0.000 0.271 245 K C -1.835 174.825 176.600 0.100 0.000 1.013 245 K CA -1.430 54.897 56.287 0.066 0.000 0.943 245 K CB 1.195 33.699 32.500 0.006 0.000 0.998 245 K HN 0.151 nan 8.250 nan 0.000 0.468 246 P HA 0.100 nan 4.420 nan 0.000 0.275 246 P C -1.076 176.277 177.300 0.090 0.000 1.266 246 P CA -0.450 62.682 63.100 0.054 0.000 0.793 246 P CB 0.606 32.317 31.700 0.019 0.000 1.074 247 L N 0.102 121.362 121.223 0.063 0.000 2.401 247 L HA 0.602 4.942 4.340 0.000 0.000 0.266 247 L C -1.549 175.328 176.870 0.011 0.000 0.991 247 L CA -0.980 53.906 54.840 0.076 0.000 0.818 247 L CB 1.893 43.994 42.059 0.071 0.000 1.321 247 L HN 0.164 nan 8.230 nan 0.000 0.413 248 L N 5.498 126.738 121.223 0.027 0.000 2.343 248 L HA 0.630 4.970 4.340 0.000 0.000 0.278 248 L C -1.317 175.561 176.870 0.014 0.000 0.996 248 L CA -0.096 54.740 54.840 -0.007 0.000 0.831 248 L CB 1.291 43.360 42.059 0.017 0.000 1.232 248 L HN 0.531 nan 8.230 nan 0.000 0.413 249 I N 6.738 127.299 120.570 -0.016 0.000 2.307 249 I HA 0.346 4.516 4.170 0.000 0.000 0.289 249 I C -0.426 175.714 176.117 0.038 0.000 1.021 249 I CA -0.256 61.052 61.300 0.012 0.000 1.224 249 I CB 0.988 38.990 38.000 0.004 0.000 1.376 249 I HN 0.504 nan 8.210 nan 0.000 0.470 250 I N 6.600 127.203 120.570 0.056 0.000 2.347 250 I HA 0.538 4.708 4.170 0.000 0.000 0.283 250 I C 0.335 176.474 176.117 0.038 0.000 1.058 250 I CA -0.067 61.276 61.300 0.072 0.000 1.202 250 I CB 0.909 38.959 38.000 0.084 0.000 1.386 250 I HN 0.617 nan 8.210 nan 0.000 0.475 251 A N 4.588 127.434 122.820 0.043 0.000 2.387 251 A HA 0.438 4.758 4.320 0.000 0.000 0.298 251 A C 0.958 178.561 177.584 0.032 0.000 1.165 251 A CA -0.538 51.517 52.037 0.031 0.000 0.814 251 A CB 1.375 20.396 19.000 0.036 0.000 1.357 251 A HN 0.690 nan 8.150 nan 0.000 0.443 252 E N -0.709 119.508 120.200 0.027 0.000 2.085 252 E HA -0.157 4.193 4.350 0.000 0.000 0.194 252 E C -0.542 176.086 176.600 0.047 0.000 0.994 252 E CA 1.625 58.044 56.400 0.032 0.000 0.801 252 E CB 0.146 29.864 29.700 0.030 0.000 0.743 252 E HN 0.588 nan 8.360 nan 0.000 0.453 253 D N -1.750 118.679 120.400 0.049 0.000 2.738 253 D HA 0.087 4.728 4.640 0.000 0.000 0.229 253 D C -1.894 174.440 176.300 0.058 0.000 1.200 253 D CA -0.425 53.610 54.000 0.058 0.000 0.746 253 D CB 1.616 42.447 40.800 0.052 0.000 1.597 253 D HN -0.131 nan 8.370 nan 0.000 0.471 254 V N 3.256 123.214 119.914 0.073 0.000 2.347 254 V HA 0.390 4.510 4.120 0.000 0.000 0.280 254 V C 0.088 176.222 176.094 0.067 0.000 1.021 254 V CA -0.562 61.784 62.300 0.076 0.000 0.847 254 V CB 1.374 33.261 31.823 0.106 0.000 0.990 254 V HN 0.400 nan 8.190 nan 0.000 0.444 255 E N 3.042 123.271 120.200 0.048 0.000 2.283 255 E HA 0.387 4.737 4.350 0.000 0.000 0.278 255 E C 0.889 177.504 176.600 0.026 0.000 1.027 255 E CA -0.283 56.137 56.400 0.033 0.000 0.843 255 E CB 1.308 31.022 29.700 0.024 0.000 1.062 255 E HN 0.811 nan 8.360 nan 0.000 0.401 256 G N 2.813 111.620 108.800 0.012 0.000 3.392 256 G HA2 -0.100 3.860 3.960 0.000 0.000 0.247 256 G HA3 -0.100 3.860 3.960 0.000 0.000 0.247 256 G C 0.411 175.303 174.900 -0.013 0.000 1.161 256 G CA 0.040 45.135 45.100 -0.008 0.000 1.739 256 G HN 0.532 nan 8.290 nan 0.000 0.619 257 E N -0.351 119.847 120.200 -0.003 0.000 2.134 257 E HA 0.238 4.588 4.350 0.000 0.000 0.194 257 E C 2.240 178.836 176.600 -0.005 0.000 0.937 257 E CA 0.751 57.148 56.400 -0.005 0.000 0.874 257 E CB 0.389 30.089 29.700 0.000 0.000 0.853 257 E HN 0.393 nan 8.360 nan 0.000 0.471 258 A N -0.073 122.749 122.820 0.003 0.000 1.878 258 A HA 0.150 4.470 4.320 0.000 0.000 0.201 258 A C 1.634 179.227 177.584 0.015 0.000 1.684 258 A CA -0.202 51.837 52.037 0.005 0.000 1.113 258 A CB -0.317 18.686 19.000 0.006 0.000 1.131 258 A HN 0.118 nan 8.150 nan 0.000 0.472 259 L N 0.653 121.891 121.223 0.025 0.000 1.938 259 L HA 0.092 4.432 4.340 0.000 0.000 0.212 259 L C 2.689 179.595 176.870 0.060 0.000 1.085 259 L CA 2.426 57.292 54.840 0.043 0.000 0.760 259 L CB -0.685 41.404 42.059 0.050 0.000 0.888 259 L HN 0.348 nan 8.230 nan 0.000 0.433 260 A N -1.556 121.305 122.820 0.067 0.000 1.986 260 A HA -0.252 4.068 4.320 0.000 0.000 0.220 260 A C 2.170 179.758 177.584 0.005 0.000 1.171 260 A CA 2.456 54.540 52.037 0.078 0.000 0.640 260 A CB -1.342 17.694 19.000 0.059 0.000 0.811 260 A HN 0.644 nan 8.150 nan 0.000 0.451 261 T N 0.298 114.845 114.554 -0.012 0.000 2.643 261 T HA -0.010 4.340 4.350 0.000 0.000 0.264 261 T C 2.281 176.966 174.700 -0.025 0.000 1.045 261 T CA 1.771 63.847 62.100 -0.041 0.000 1.155 261 T CB -0.615 68.234 68.868 -0.032 0.000 0.863 261 T HN 0.622 nan 8.240 nan 0.000 0.420 262 A N 1.151 123.974 122.820 0.005 0.000 1.873 262 A HA -0.024 4.296 4.320 0.000 0.000 0.215 262 A C 2.613 180.223 177.584 0.044 0.000 1.186 262 A CA 1.362 53.410 52.037 0.018 0.000 0.616 262 A CB -1.189 17.825 19.000 0.024 0.000 0.823 262 A HN 0.320 nan 8.150 nan 0.000 0.442 263 V N -0.412 119.552 119.914 0.083 0.000 2.453 263 V HA -0.255 3.865 4.120 0.000 0.000 0.252 263 V C 2.354 178.560 176.094 0.187 0.000 1.068 263 V CA 2.116 64.515 62.300 0.164 0.000 1.070 263 V CB -0.706 31.269 31.823 0.253 0.000 0.664 263 V HN 0.396 nan 8.190 nan 0.000 0.461 264 V N -0.636 119.304 119.914 0.043 0.000 2.543 264 V HA -0.026 4.094 4.120 0.000 0.000 0.232 264 V C 2.086 178.157 176.094 -0.038 0.000 1.087 264 V CA 1.253 63.507 62.300 -0.077 0.000 1.113 264 V CB -0.735 30.901 31.823 -0.311 0.000 0.779 264 V HN 0.423 nan 8.190 nan 0.000 0.495 265 N N 0.582 119.242 118.700 -0.067 0.000 2.137 265 N HA -0.167 4.573 4.740 0.000 0.000 0.190 265 N C 1.720 177.225 175.510 -0.008 0.000 1.017 265 N CA 2.232 55.255 53.050 -0.046 0.000 0.859 265 N CB -0.165 38.285 38.487 -0.062 0.000 1.002 265 N HN 0.496 nan 8.380 nan 0.000 0.428 266 T N 1.248 115.806 114.554 0.006 0.000 2.925 266 T HA 0.211 4.561 4.350 0.000 0.000 0.245 266 T C 1.341 176.061 174.700 0.034 0.000 1.025 266 T CA 0.084 62.195 62.100 0.018 0.000 1.149 266 T CB 0.253 69.132 68.868 0.019 0.000 0.866 266 T HN 0.085 nan 8.240 nan 0.000 0.437 267 I N 3.011 123.613 120.570 0.053 0.000 2.397 267 I HA 0.108 4.278 4.170 0.000 0.000 0.291 267 I C 0.912 177.074 176.117 0.075 0.000 1.125 267 I CA 0.022 61.364 61.300 0.070 0.000 1.961 267 I CB -0.012 38.046 38.000 0.097 0.000 1.508 267 I HN -0.042 nan 8.210 nan 0.000 0.886 268 R N 2.347 122.879 120.500 0.053 0.000 2.427 268 R HA 0.297 4.637 4.340 0.000 0.000 0.262 268 R C 1.188 177.513 176.300 0.041 0.000 0.943 268 R CA 0.222 56.351 56.100 0.048 0.000 1.081 268 R CB 0.960 31.282 30.300 0.036 0.000 1.166 268 R HN 0.665 nan 8.270 nan 0.000 0.534 269 G N -0.116 108.709 108.800 0.042 0.000 4.103 269 G HA2 -0.118 3.842 3.960 0.000 0.000 0.163 269 G HA3 -0.118 3.842 3.960 0.000 0.000 0.163 269 G C 0.872 175.792 174.900 0.034 0.000 0.840 269 G CA -0.189 44.931 45.100 0.035 0.000 0.905 269 G HN 0.181 nan 8.290 nan 0.000 0.377 270 I N 1.201 121.792 120.570 0.035 0.000 2.226 270 I HA 0.113 4.283 4.170 0.000 0.000 0.245 270 I C 0.312 176.451 176.117 0.037 0.000 1.100 270 I CA 1.498 62.818 61.300 0.033 0.000 1.374 270 I CB 0.123 38.142 38.000 0.030 0.000 1.057 270 I HN 0.017 nan 8.210 nan 0.000 0.413 271 V N -0.052 119.889 119.914 0.046 0.000 3.160 271 V HA 0.345 4.465 4.120 0.000 0.000 0.310 271 V C -0.837 175.291 176.094 0.057 0.000 1.181 271 V CA -1.048 61.281 62.300 0.050 0.000 1.047 271 V CB 1.875 33.729 31.823 0.051 0.000 1.068 271 V HN -0.044 nan 8.190 nan 0.000 0.441 272 K N 1.248 121.679 120.400 0.052 0.000 2.473 272 K HA 0.687 5.007 4.320 0.000 0.000 0.246 272 K C -1.548 175.071 176.600 0.031 0.000 1.011 272 K CA -0.261 56.055 56.287 0.049 0.000 0.984 272 K CB 1.693 34.214 32.500 0.034 0.000 1.250 272 K HN 0.426 nan 8.250 nan 0.000 0.454 273 V N 1.769 121.704 119.914 0.035 0.000 2.540 273 V HA 0.688 4.808 4.120 0.000 0.000 0.302 273 V C -0.447 175.487 176.094 -0.268 0.000 1.035 273 V CA -0.914 61.362 62.300 -0.040 0.000 0.873 273 V CB 1.659 33.496 31.823 0.023 0.000 0.992 273 V HN 0.774 nan 8.190 nan 0.000 0.428 274 A N 3.436 125.999 122.820 -0.428 0.000 2.401 274 A HA 1.022 5.342 4.320 0.000 0.000 0.310 274 A C -0.420 176.787 177.584 -0.628 0.000 1.075 274 A CA -0.349 51.149 52.037 -0.898 0.000 0.746 274 A CB 1.898 20.625 19.000 -0.456 0.000 1.277 274 A HN 1.490 nan 8.150 nan 0.000 0.425 275 A N 0.692 123.082 122.820 -0.716 0.000 2.414 275 A HA 0.830 5.150 4.320 0.000 0.000 0.306 275 A C -0.495 177.096 177.584 0.011 0.000 1.054 275 A CA -0.069 51.863 52.037 -0.176 0.000 0.724 275 A CB 1.342 20.342 19.000 -0.001 0.000 1.267 275 A HN 2.316 nan 8.150 nan 0.000 0.418 276 V N -0.976 118.980 119.914 0.070 0.000 3.114 276 V HA 0.652 4.772 4.120 0.000 0.000 0.308 276 V C -0.653 175.527 176.094 0.143 0.000 1.168 276 V CA -1.239 61.139 62.300 0.130 0.000 1.015 276 V CB 1.619 33.528 31.823 0.143 0.000 1.050 276 V HN 0.855 nan 8.190 nan 0.000 0.433 277 K N 1.670 122.161 120.400 0.151 0.000 2.185 277 K HA 0.727 5.047 4.320 0.000 0.000 0.271 277 K C 0.319 176.988 176.600 0.116 0.000 1.013 277 K CA 0.142 56.500 56.287 0.119 0.000 0.943 277 K CB 1.574 34.138 32.500 0.106 0.000 0.998 277 K HN 1.128 nan 8.250 nan 0.000 0.468 278 A N 3.971 126.811 122.820 0.033 0.000 2.445 278 A HA 0.210 4.530 4.320 0.000 0.000 0.242 278 A C -2.056 175.473 177.584 -0.091 0.000 1.075 278 A CA -1.076 50.913 52.037 -0.080 0.000 0.777 278 A CB -0.369 18.587 19.000 -0.072 0.000 1.013 278 A HN 0.460 nan 8.150 nan 0.000 0.493 279 P HA 0.384 nan 4.420 nan 0.000 0.271 279 P C 0.645 177.909 177.300 -0.060 0.000 1.218 279 P CA 1.426 64.438 63.100 -0.147 0.000 0.780 279 P CB 0.697 32.188 31.700 -0.349 0.000 0.901 280 G N 2.179 111.000 108.800 0.035 0.000 2.750 280 G HA2 -0.084 3.876 3.960 0.000 0.000 0.228 280 G HA3 -0.084 3.876 3.960 0.000 0.000 0.228 280 G C -0.782 174.215 174.900 0.161 0.000 1.367 280 G CA -0.004 45.142 45.100 0.076 0.000 0.871 280 G HN 0.746 nan 8.290 nan 0.000 0.560 281 F N -2.134 117.821 119.950 0.009 0.000 2.726 281 F HA 0.835 5.362 4.527 0.000 0.000 0.324 281 F C 1.107 176.916 175.800 0.015 0.000 1.140 281 F CA 0.275 58.282 58.000 0.012 0.000 0.964 281 F CB 0.909 39.922 39.000 0.022 0.000 1.399 281 F HN 2.472 nan 8.300 nan 0.000 0.491 282 G N 1.324 110.168 108.800 0.074 0.000 2.582 282 G HA2 -0.317 3.643 3.960 0.000 0.000 0.288 282 G HA3 -0.317 3.643 3.960 0.000 0.000 0.288 282 G C 0.277 175.106 174.900 -0.117 0.000 1.247 282 G CA 0.704 45.759 45.100 -0.075 0.000 0.972 282 G HN 0.881 nan 8.290 nan 0.000 0.557 283 D N 0.443 120.758 120.400 -0.142 0.000 2.144 283 D HA -0.044 4.596 4.640 0.000 0.000 0.200 283 D C 2.640 178.870 176.300 -0.117 0.000 0.978 283 D CA 1.336 55.277 54.000 -0.098 0.000 0.833 283 D CB -0.212 40.543 40.800 -0.074 0.000 0.961 283 D HN 0.519 nan 8.370 nan 0.000 0.470 284 R N 0.602 120.995 120.500 -0.179 0.000 2.105 284 R HA -0.070 4.270 4.340 0.000 0.000 0.239 284 R C 2.359 178.580 176.300 -0.131 0.000 1.135 284 R CA 0.861 56.864 56.100 -0.161 0.000 0.967 284 R CB -0.195 29.980 30.300 -0.209 0.000 0.861 284 R HN 0.118 nan 8.270 nan 0.000 0.442 285 R N 1.585 122.011 120.500 -0.123 0.000 2.103 285 R HA -0.185 4.155 4.340 0.000 0.000 0.242 285 R C 1.577 177.829 176.300 -0.081 0.000 1.142 285 R CA 1.807 57.858 56.100 -0.082 0.000 0.960 285 R CB 0.018 30.301 30.300 -0.029 0.000 0.858 285 R HN 0.182 nan 8.270 nan 0.000 0.439 286 K N -0.204 120.155 120.400 -0.068 0.000 2.025 286 K HA -0.045 4.275 4.320 0.000 0.000 0.207 286 K C 2.202 178.764 176.600 -0.063 0.000 1.049 286 K CA 1.221 57.474 56.287 -0.056 0.000 0.933 286 K CB -0.169 32.306 32.500 -0.042 0.000 0.714 286 K HN 0.201 nan 8.250 nan 0.000 0.438 287 A N 1.760 124.539 122.820 -0.070 0.000 1.865 287 A HA -0.198 4.122 4.320 0.000 0.000 0.217 287 A C 2.230 179.768 177.584 -0.077 0.000 1.191 287 A CA 1.748 53.745 52.037 -0.067 0.000 0.623 287 A CB -0.594 18.365 19.000 -0.070 0.000 0.826 287 A HN 0.182 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 -0.142 4.338 4.480 0.000 0.000 0.261 288 M C 2.184 178.404 176.300 -0.135 0.000 1.066 288 M CA 1.428 56.654 55.300 -0.123 0.000 1.107 288 M CB -0.537 31.967 32.600 -0.160 0.000 1.356 288 M HN 0.387 nan 8.290 nan 0.000 0.406 289 L N 0.079 121.224 121.223 -0.129 0.000 2.127 289 L HA -0.260 4.080 4.340 0.000 0.000 0.211 289 L C 2.879 179.706 176.870 -0.071 0.000 1.089 289 L CA 1.311 56.084 54.840 -0.113 0.000 0.757 289 L CB -0.630 41.378 42.059 -0.085 0.000 0.899 289 L HN 0.480 nan 8.230 nan 0.000 0.434 290 Q N 0.334 120.099 119.800 -0.059 0.000 2.050 290 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 290 Q C 1.544 177.523 176.000 -0.035 0.000 0.980 290 Q CA 2.052 57.831 55.803 -0.039 0.000 0.840 290 Q CB -0.115 28.601 28.738 -0.036 0.000 0.898 290 Q HN 0.498 nan 8.270 nan 0.000 0.424 291 D N 0.935 121.309 120.400 -0.044 0.000 2.116 291 D HA -0.167 4.473 4.640 0.000 0.000 0.193 291 D C 2.120 178.407 176.300 -0.021 0.000 0.998 291 D CA 1.442 55.422 54.000 -0.033 0.000 0.836 291 D CB -0.464 40.312 40.800 -0.041 0.000 0.951 291 D HN 0.381 nan 8.370 nan 0.000 0.449 292 I N 1.074 121.622 120.570 -0.038 0.000 2.226 292 I HA -0.252 3.918 4.170 0.000 0.000 0.245 292 I C 2.500 178.621 176.117 0.007 0.000 1.100 292 I CA 0.966 62.260 61.300 -0.011 0.000 1.374 292 I CB -0.308 37.664 38.000 -0.048 0.000 1.057 292 I HN -0.063 nan 8.210 nan 0.000 0.413 293 A N 1.342 124.158 122.820 -0.006 0.000 1.851 293 A HA -0.254 4.066 4.320 0.000 0.000 0.216 293 A C 2.494 180.085 177.584 0.011 0.000 1.195 293 A CA 2.827 54.867 52.037 0.006 0.000 0.622 293 A CB -1.359 17.639 19.000 -0.004 0.000 0.831 293 A HN 0.519 nan 8.150 nan 0.000 0.444 294 T N -1.495 113.061 114.554 0.004 0.000 2.788 294 T HA -0.145 4.206 4.350 0.000 0.000 0.268 294 T C 1.842 176.549 174.700 0.011 0.000 1.044 294 T CA 1.356 63.459 62.100 0.006 0.000 1.139 294 T CB -0.520 68.348 68.868 -0.000 0.000 0.867 294 T HN 0.218 nan 8.240 nan 0.000 0.454 295 L N 2.552 123.783 121.223 0.013 0.000 2.046 295 L HA -0.074 4.266 4.340 0.000 0.000 0.208 295 L C 2.428 179.312 176.870 0.023 0.000 1.077 295 L CA 2.732 57.583 54.840 0.019 0.000 0.747 295 L CB -1.554 40.521 42.059 0.026 0.000 0.896 295 L HN 0.635 nan 8.230 nan 0.000 0.432 296 T N -4.066 110.506 114.554 0.030 0.000 3.107 296 T HA 0.254 4.604 4.350 0.000 0.000 0.249 296 T C 1.394 176.116 174.700 0.036 0.000 1.096 296 T CA 0.521 62.642 62.100 0.035 0.000 1.012 296 T CB 0.106 69.003 68.868 0.049 0.000 0.977 296 T HN 0.573 nan 8.240 nan 0.000 0.527 297 G N 0.561 109.379 108.800 0.031 0.000 2.162 297 G HA2 -0.084 3.876 3.960 0.000 0.000 0.260 297 G HA3 -0.084 3.876 3.960 0.000 0.000 0.260 297 G C 0.420 175.344 174.900 0.041 0.000 0.976 297 G CA -0.122 44.997 45.100 0.032 0.000 0.655 297 G HN 1.032 nan 8.290 nan 0.000 0.533 298 G N -0.915 107.912 108.800 0.045 0.000 2.531 298 G HA2 0.801 4.761 3.960 0.000 0.000 0.313 298 G HA3 0.801 4.761 3.960 0.000 0.000 0.313 298 G C 0.104 175.020 174.900 0.025 0.000 1.238 298 G CA 0.540 45.668 45.100 0.046 0.000 0.994 298 G HN 1.202 nan 8.290 nan 0.000 0.493 299 T N -2.511 112.054 114.554 0.018 0.000 2.885 299 T HA 0.588 4.939 4.350 0.000 0.000 0.285 299 T C -0.430 174.271 174.700 0.002 0.000 1.019 299 T CA -0.689 61.415 62.100 0.007 0.000 1.010 299 T CB 1.809 70.678 68.868 0.003 0.000 1.022 299 T HN 0.355 nan 8.240 nan 0.000 0.466 300 V N 2.508 122.420 119.914 -0.004 0.000 2.546 300 V HA 0.347 4.467 4.120 0.000 0.000 0.284 300 V C -0.056 176.034 176.094 -0.007 0.000 1.050 300 V CA -0.779 61.517 62.300 -0.007 0.000 0.981 300 V CB 0.786 32.600 31.823 -0.014 0.000 0.990 300 V HN 0.777 nan 8.190 nan 0.000 0.474 301 I N 4.788 125.354 120.570 -0.006 0.000 2.291 301 I HA 0.269 4.439 4.170 0.000 0.000 0.292 301 I C 0.460 176.574 176.117 -0.005 0.000 1.064 301 I CA 0.709 62.005 61.300 -0.006 0.000 1.269 301 I CB 1.175 39.171 38.000 -0.006 0.000 1.418 301 I HN 0.728 nan 8.210 nan 0.000 0.485 302 S N 3.874 119.571 115.700 -0.005 0.000 2.498 302 S HA 0.423 4.893 4.470 0.000 0.000 0.317 302 S C 0.667 175.265 174.600 -0.003 0.000 1.090 302 S CA -0.827 57.370 58.200 -0.004 0.000 1.089 302 S CB 1.299 64.495 63.200 -0.007 0.000 0.997 302 S HN 0.599 nan 8.310 nan 0.000 0.470 303 E N 2.134 122.334 120.200 -0.001 0.000 2.209 303 E HA -0.211 4.139 4.350 0.000 0.000 0.196 303 E C 1.316 177.916 176.600 -0.000 0.000 0.993 303 E CA 1.452 57.852 56.400 0.000 0.000 0.819 303 E CB -0.070 29.632 29.700 0.002 0.000 0.745 303 E HN 0.820 nan 8.360 nan 0.000 0.477 304 E N 0.383 120.582 120.200 -0.001 0.000 2.085 304 E HA -0.179 4.171 4.350 0.000 0.000 0.194 304 E C 1.652 178.250 176.600 -0.002 0.000 0.994 304 E CA 0.789 57.188 56.400 -0.001 0.000 0.801 304 E CB 0.048 29.746 29.700 -0.002 0.000 0.743 304 E HN 0.245 nan 8.360 nan 0.000 0.453 305 I N -0.280 120.288 120.570 -0.003 0.000 3.684 305 I HA 0.088 4.258 4.170 0.000 0.000 0.304 305 I C 1.427 177.542 176.117 -0.003 0.000 1.278 305 I CA 0.763 62.061 61.300 -0.004 0.000 1.272 305 I CB -0.659 37.338 38.000 -0.005 0.000 1.029 305 I HN 0.227 nan 8.210 nan 0.000 0.458 306 G N 1.220 110.019 108.800 -0.003 0.000 2.136 306 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 306 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 306 G C 0.378 175.276 174.900 -0.003 0.000 0.989 306 G CA -0.215 44.883 45.100 -0.003 0.000 0.682 306 G HN 0.180 nan 8.290 nan 0.000 0.522 307 M N 0.749 120.347 119.600 -0.004 0.000 2.238 307 M HA 0.302 4.782 4.480 0.000 0.000 0.350 307 M C 0.490 176.787 176.300 -0.005 0.000 1.321 307 M CA 0.739 56.036 55.300 -0.005 0.000 1.097 307 M CB 0.131 32.727 32.600 -0.006 0.000 1.713 307 M HN 0.297 nan 8.290 nan 0.000 0.455 308 E N 2.968 123.164 120.200 -0.006 0.000 2.165 308 E HA 0.282 4.632 4.350 0.000 0.000 0.266 308 E C 0.507 177.102 176.600 -0.009 0.000 0.889 308 E CA -0.405 55.991 56.400 -0.006 0.000 0.756 308 E CB 2.010 31.706 29.700 -0.006 0.000 1.131 308 E HN 0.621 nan 8.360 nan 0.000 0.411 309 L N 2.435 123.653 121.223 -0.008 0.000 2.265 309 L HA -0.193 4.147 4.340 0.000 0.000 0.215 309 L C 1.690 178.552 176.870 -0.013 0.000 1.117 309 L CA 1.320 56.154 54.840 -0.010 0.000 0.782 309 L CB -0.183 41.873 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 4.133 4.350 0.000 0.000 0.195 310 E C 1.298 177.889 176.600 -0.015 0.000 0.990 310 E CA 0.940 57.333 56.400 -0.011 0.000 0.821 310 E CB 0.051 29.747 29.700 -0.008 0.000 0.750 310 E HN 0.470 nan 8.360 nan 0.000 0.477 311 K N 0.132 120.522 120.400 -0.016 0.000 2.414 311 K HA 0.283 4.603 4.320 0.000 0.000 0.204 311 K C -0.160 176.425 176.600 -0.026 0.000 1.026 311 K CA -0.223 56.053 56.287 -0.019 0.000 1.108 311 K CB 1.306 33.797 32.500 -0.015 0.000 0.855 311 K HN -0.068 nan 8.250 nan 0.000 0.517 312 A N 2.521 125.324 122.820 -0.030 0.000 2.475 312 A HA 0.102 4.422 4.320 0.000 0.000 0.293 312 A C 0.591 178.139 177.584 -0.060 0.000 1.252 312 A CA -0.138 51.875 52.037 -0.040 0.000 0.920 312 A CB -0.553 18.425 19.000 -0.038 0.000 1.125 312 A HN 0.294 nan 8.150 nan 0.000 0.528 313 T N 0.615 115.132 114.554 -0.061 0.000 2.847 313 T HA 0.435 4.785 4.350 0.000 0.000 0.279 313 T C 1.342 175.966 174.700 -0.126 0.000 0.984 313 T CA -0.732 61.319 62.100 -0.081 0.000 0.988 313 T CB 0.570 69.404 68.868 -0.056 0.000 1.040 313 T HN 0.352 nan 8.240 nan 0.000 0.528 314 L N 0.023 121.141 121.223 -0.175 0.000 2.129 314 L HA -0.114 4.226 4.340 0.000 0.000 0.212 314 L C 2.982 179.745 176.870 -0.179 0.000 1.087 314 L CA 1.747 56.402 54.840 -0.308 0.000 0.757 314 L CB -0.563 41.296 42.059 -0.332 0.000 0.896 314 L HN 0.885 nan 8.230 nan 0.000 0.434 315 E N -0.025 120.132 120.200 -0.071 0.000 2.265 315 E HA -0.226 4.124 4.350 0.000 0.000 0.196 315 E C 1.335 177.935 176.600 0.000 0.000 0.996 315 E CA 0.982 57.378 56.400 -0.006 0.000 0.832 315 E CB 0.168 29.869 29.700 0.000 0.000 0.756 315 E HN 0.486 nan 8.360 nan 0.000 0.491 316 D N 0.173 120.556 120.400 -0.030 0.000 2.234 316 D HA -0.032 4.608 4.640 0.000 0.000 0.205 316 D C 0.559 176.860 176.300 0.003 0.000 0.962 316 D CA 0.436 54.428 54.000 -0.015 0.000 0.855 316 D CB 0.086 40.868 40.800 -0.029 0.000 0.951 316 D HN 0.231 nan 8.370 nan 0.000 0.500 317 L N 1.105 122.316 121.223 -0.019 0.000 2.380 317 L HA 0.312 4.652 4.340 0.000 0.000 0.273 317 L C 1.350 178.338 176.870 0.197 0.000 1.138 317 L CA -0.489 54.382 54.840 0.050 0.000 0.832 317 L CB 0.921 42.928 42.059 -0.087 0.000 1.124 317 L HN -0.105 nan 8.230 nan 0.000 0.454 318 G N 1.974 110.886 108.800 0.188 0.000 2.543 318 G HA2 0.479 4.439 3.960 0.000 0.000 0.290 318 G HA3 0.479 4.439 3.960 0.000 0.000 0.290 318 G C -1.069 173.945 174.900 0.189 0.000 1.310 318 G CA -0.238 44.960 45.100 0.162 0.000 1.025 318 G HN 0.612 nan 8.290 nan 0.000 0.502 319 Q N -2.040 117.797 119.800 0.061 0.000 2.435 319 Q HA 0.579 4.919 4.340 0.000 0.000 0.282 319 Q C -1.459 174.513 176.000 -0.048 0.000 1.020 319 Q CA -0.846 54.922 55.803 -0.059 0.000 0.820 319 Q CB 2.307 30.916 28.738 -0.214 0.000 1.436 319 Q HN 0.955 nan 8.270 nan 0.000 0.395 320 A N 1.750 124.526 122.820 -0.073 0.000 2.572 320 A HA 0.366 4.686 4.320 0.000 0.000 0.295 320 A C -0.256 177.289 177.584 -0.065 0.000 1.072 320 A CA -0.544 51.465 52.037 -0.047 0.000 0.691 320 A CB 1.781 20.770 19.000 -0.019 0.000 1.291 320 A HN 0.842 nan 8.150 nan 0.000 0.404 321 K N -0.080 120.290 120.400 -0.050 0.000 2.103 321 K HA -0.079 4.241 4.320 0.000 0.000 0.207 321 K C 0.679 177.251 176.600 -0.046 0.000 1.048 321 K CA 1.643 57.900 56.287 -0.050 0.000 0.930 321 K CB 0.046 32.524 32.500 -0.036 0.000 0.716 321 K HN 0.631 nan 8.250 nan 0.000 0.444 322 R N -0.885 119.593 120.500 -0.037 0.000 2.664 322 R HA 0.297 4.637 4.340 0.000 0.000 0.266 322 R C -2.077 174.206 176.300 -0.027 0.000 1.046 322 R CA -0.701 55.380 56.100 -0.032 0.000 0.885 322 R CB 2.084 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 3.025 122.923 119.914 -0.027 0.000 2.686 323 V HA 0.512 4.632 4.120 0.000 0.000 0.306 323 V C -0.971 175.105 176.094 -0.030 0.000 1.065 323 V CA -0.744 61.538 62.300 -0.030 0.000 0.894 323 V CB 2.158 33.966 31.823 -0.026 0.000 1.004 323 V HN 0.493 nan 8.190 nan 0.000 0.424 324 V N 6.166 126.055 119.914 -0.042 0.000 2.407 324 V HA 0.584 4.704 4.120 0.000 0.000 0.291 324 V C -0.423 175.639 176.094 -0.053 0.000 1.018 324 V CA -0.334 61.948 62.300 -0.029 0.000 0.842 324 V CB 1.623 33.434 31.823 -0.020 0.000 0.996 324 V HN 0.706 nan 8.190 nan 0.000 0.426 325 I N 5.412 125.973 120.570 -0.015 0.000 2.603 325 I HA 0.651 4.821 4.170 0.000 0.000 0.300 325 I C -0.117 176.021 176.117 0.035 0.000 1.017 325 I CA -0.397 60.886 61.300 -0.028 0.000 1.098 325 I CB 2.218 40.231 38.000 0.022 0.000 1.279 325 I HN 0.797 nan 8.210 nan 0.000 0.437 326 N N 3.233 121.863 118.700 -0.116 0.000 3.439 326 N HA 0.342 5.082 4.740 0.000 0.000 0.343 326 N C 0.245 175.295 175.510 -0.765 0.000 1.597 326 N CA -0.760 52.188 53.050 -0.172 0.000 0.733 326 N CB 0.412 38.848 38.487 -0.085 0.000 1.973 326 N HN 0.214 nan 8.380 nan 0.000 0.646 327 K N -0.563 119.484 120.400 -0.588 0.000 2.059 327 K HA -0.114 4.206 4.320 0.000 0.000 0.212 327 K C -0.225 176.106 176.600 -0.448 0.000 1.050 327 K CA 2.464 58.392 56.287 -0.598 0.000 0.927 327 K CB -0.541 31.845 32.500 -0.191 0.000 0.714 327 K HN 0.818 nan 8.250 nan 0.000 0.447 328 D N -1.931 118.296 120.400 -0.287 0.000 2.865 328 D HA 0.152 4.792 4.640 0.000 0.000 0.347 328 D C -0.869 175.342 176.300 -0.148 0.000 1.498 328 D CA -0.540 53.353 54.000 -0.177 0.000 0.787 328 D CB 0.441 41.180 40.800 -0.103 0.000 1.190 328 D HN -0.137 nan 8.370 nan 0.000 0.445 329 T N -0.877 113.556 114.554 -0.201 0.000 2.942 329 T HA 0.608 4.958 4.350 0.000 0.000 0.327 329 T C -1.007 173.516 174.700 -0.294 0.000 1.360 329 T CA -0.640 61.334 62.100 -0.211 0.000 1.055 329 T CB 2.131 70.907 68.868 -0.153 0.000 1.261 329 T HN -0.108 nan 8.240 nan 0.000 0.485 330 T N 1.807 116.065 114.554 -0.494 0.000 2.879 330 T HA 0.649 4.999 4.350 0.000 0.000 0.290 330 T C -0.744 173.625 174.700 -0.552 0.000 0.993 330 T CA -0.509 61.239 62.100 -0.587 0.000 0.975 330 T CB 1.774 70.087 68.868 -0.925 0.000 0.981 330 T HN 0.621 nan 8.240 nan 0.000 0.439 331 T N 3.744 118.127 114.554 -0.285 0.000 2.815 331 T HA 0.554 4.904 4.350 0.000 0.000 0.289 331 T C -0.321 174.323 174.700 -0.095 0.000 1.000 331 T CA -0.568 61.432 62.100 -0.166 0.000 0.958 331 T CB 0.037 68.846 68.868 -0.098 0.000 0.944 331 T HN 0.483 nan 8.240 nan 0.000 0.442 332 I N 7.321 127.864 120.570 -0.044 0.000 2.281 332 I HA 0.247 4.417 4.170 0.000 0.000 0.293 332 I C 1.391 177.508 176.117 -0.000 0.000 1.085 332 I CA -0.272 61.029 61.300 0.002 0.000 1.257 332 I CB 0.793 38.830 38.000 0.061 0.000 1.430 332 I HN 0.711 nan 8.210 nan 0.000 0.489 333 I N 3.591 124.153 120.570 -0.012 0.000 2.286 333 I HA -0.117 4.053 4.170 0.000 0.000 0.245 333 I C 0.672 176.784 176.117 -0.008 0.000 1.104 333 I CA 1.391 62.684 61.300 -0.012 0.000 1.397 333 I CB 0.037 38.027 38.000 -0.018 0.000 1.072 333 I HN 0.568 nan 8.210 nan 0.000 0.417 334 D N 0.818 121.212 120.400 -0.010 0.000 2.364 334 D HA 0.238 4.878 4.640 0.000 0.000 0.251 334 D C -0.148 176.146 176.300 -0.010 0.000 1.282 334 D CA -0.168 53.826 54.000 -0.011 0.000 0.927 334 D CB 0.799 41.589 40.800 -0.018 0.000 1.267 334 D HN 0.112 nan 8.370 nan 0.000 0.531 335 G N 1.078 109.879 108.800 0.001 0.000 2.365 335 G HA2 0.215 4.175 3.960 0.000 0.000 0.249 335 G HA3 0.215 4.175 3.960 0.000 0.000 0.249 335 G C 1.035 175.934 174.900 -0.001 0.000 1.288 335 G CA -0.379 44.724 45.100 0.005 0.000 0.887 335 G HN 0.349 nan 8.290 nan 0.000 0.524 336 V N 3.586 123.497 119.914 -0.005 0.000 3.544 336 V HA 0.109 4.229 4.120 0.000 0.000 0.304 336 V C 1.912 178.009 176.094 0.006 0.000 1.256 336 V CA 0.355 62.651 62.300 -0.006 0.000 1.232 336 V CB -1.121 30.692 31.823 -0.017 0.000 1.065 336 V HN 0.784 nan 8.190 nan 0.000 0.423 337 G N 0.624 109.430 108.800 0.009 0.000 2.712 337 G HA2 0.255 4.215 3.960 0.000 0.000 0.258 337 G HA3 0.255 4.215 3.960 0.000 0.000 0.258 337 G C -0.353 174.552 174.900 0.008 0.000 1.241 337 G CA -0.346 44.761 45.100 0.012 0.000 0.923 337 G HN 0.470 nan 8.290 nan 0.000 0.548 338 E N -0.404 119.801 120.200 0.008 0.000 2.081 338 E HA 0.249 4.599 4.350 0.000 0.000 0.281 338 E C 0.839 177.441 176.600 0.004 0.000 0.986 338 E CA -0.492 55.911 56.400 0.006 0.000 0.796 338 E CB 1.756 31.460 29.700 0.007 0.000 1.085 338 E HN 0.575 nan 8.360 nan 0.000 0.398 339 E N 3.595 123.797 120.200 0.003 0.000 2.113 339 E HA -0.336 4.014 4.350 0.000 0.000 0.210 339 E C 1.598 178.199 176.600 0.001 0.000 1.040 339 E CA 2.385 58.785 56.400 0.002 0.000 0.847 339 E CB -0.137 29.563 29.700 0.001 0.000 0.755 339 E HN 0.603 nan 8.360 nan 0.000 0.459 340 A N 0.281 123.102 122.820 0.001 0.000 1.933 340 A HA -0.027 4.293 4.320 0.000 0.000 0.218 340 A C 2.425 180.009 177.584 0.000 0.000 1.175 340 A CA 2.301 54.338 52.037 0.000 0.000 0.628 340 A CB -0.981 18.019 19.000 0.001 0.000 0.814 340 A HN 0.414 nan 8.150 nan 0.000 0.444 341 A N 0.067 122.887 122.820 0.001 0.000 1.877 341 A HA -0.083 4.237 4.320 0.000 0.000 0.216 341 A C 2.111 179.695 177.584 0.000 0.000 1.186 341 A CA 1.525 53.563 52.037 0.001 0.000 0.620 341 A CB -0.612 18.390 19.000 0.003 0.000 0.822 341 A HN 0.499 nan 8.150 nan 0.000 0.443 342 I N -0.600 119.971 120.570 0.001 0.000 2.226 342 I HA -0.322 3.848 4.170 0.000 0.000 0.245 342 I C 2.752 178.869 176.117 -0.001 0.000 1.100 342 I CA 1.626 62.927 61.300 0.001 0.000 1.374 342 I CB -0.467 37.535 38.000 0.003 0.000 1.057 342 I HN 0.432 nan 8.210 nan 0.000 0.413 343 Q N 0.503 120.302 119.800 -0.001 0.000 2.167 343 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 343 Q C 2.378 178.376 176.000 -0.003 0.000 0.970 343 Q CA 1.472 57.274 55.803 -0.002 0.000 0.855 343 Q CB -0.376 28.361 28.738 -0.002 0.000 0.911 343 Q HN 0.638 nan 8.270 nan 0.000 0.438 344 G N 0.844 109.642 108.800 -0.003 0.000 2.421 344 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 344 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 344 G C 1.514 176.410 174.900 -0.006 0.000 1.171 344 G CA 0.312 45.410 45.100 -0.004 0.000 0.775 344 G HN 0.064 nan 8.290 nan 0.000 0.543 345 R N 0.222 120.718 120.500 -0.006 0.000 2.070 345 R HA -0.032 4.308 4.340 0.000 0.000 0.233 345 R C 2.830 179.123 176.300 -0.011 0.000 1.137 345 R CA 1.021 57.115 56.100 -0.009 0.000 0.945 345 R CB -1.260 29.034 30.300 -0.010 0.000 0.845 345 R HN 0.320 nan 8.270 nan 0.000 0.430 346 V N 1.249 121.158 119.914 -0.009 0.000 2.324 346 V HA -0.282 3.838 4.120 0.000 0.000 0.250 346 V C 2.516 178.604 176.094 -0.010 0.000 1.060 346 V CA 2.019 64.314 62.300 -0.009 0.000 1.042 346 V CB -0.944 30.875 31.823 -0.006 0.000 0.650 346 V HN 0.357 nan 8.190 nan 0.000 0.450 347 A N -0.790 122.025 122.820 -0.008 0.000 1.873 347 A HA -0.278 4.042 4.320 0.000 0.000 0.215 347 A C 2.286 179.864 177.584 -0.009 0.000 1.186 347 A CA 1.902 53.934 52.037 -0.008 0.000 0.616 347 A CB -0.557 18.439 19.000 -0.006 0.000 0.823 347 A HN 0.596 nan 8.150 nan 0.000 0.442 348 Q N -0.175 119.619 119.800 -0.010 0.000 2.061 348 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 348 Q C 1.944 177.935 176.000 -0.014 0.000 0.984 348 Q CA 2.063 57.860 55.803 -0.011 0.000 0.846 348 Q CB -0.274 28.457 28.738 -0.012 0.000 0.902 348 Q HN 0.719 nan 8.270 nan 0.000 0.421 349 I N 0.043 120.603 120.570 -0.016 0.000 2.353 349 I HA -0.217 3.953 4.170 0.000 0.000 0.248 349 I C 2.732 178.838 176.117 -0.019 0.000 1.119 349 I CA 0.864 62.151 61.300 -0.021 0.000 1.417 349 I CB -0.414 37.571 38.000 -0.025 0.000 1.078 349 I HN 0.228 nan 8.210 nan 0.000 0.421 350 R N 1.128 121.619 120.500 -0.015 0.000 2.096 350 R HA -0.243 4.097 4.340 0.000 0.000 0.235 350 R C 2.335 178.628 176.300 -0.012 0.000 1.127 350 R CA 1.747 57.839 56.100 -0.013 0.000 0.968 350 R CB -0.212 30.082 30.300 -0.011 0.000 0.861 350 R HN 0.435 nan 8.270 nan 0.000 0.440 351 Q N 0.330 120.123 119.800 -0.011 0.000 2.046 351 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 351 Q C 1.973 177.967 176.000 -0.010 0.000 0.975 351 Q CA 1.652 57.450 55.803 -0.009 0.000 0.836 351 Q CB 0.033 28.766 28.738 -0.008 0.000 0.896 351 Q HN 0.509 nan 8.270 nan 0.000 0.428 352 Q N 0.162 119.954 119.800 -0.013 0.000 2.135 352 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 352 Q C 2.138 178.130 176.000 -0.014 0.000 0.981 352 Q CA 1.651 57.446 55.803 -0.014 0.000 0.856 352 Q CB -0.167 28.560 28.738 -0.019 0.000 0.902 352 Q HN 0.501 nan 8.270 nan 0.000 0.425 353 I N 0.579 121.139 120.570 -0.017 0.000 2.226 353 I HA -0.231 3.939 4.170 0.000 0.000 0.245 353 I C 2.342 178.452 176.117 -0.011 0.000 1.100 353 I CA 0.881 62.170 61.300 -0.017 0.000 1.374 353 I CB -0.310 37.678 38.000 -0.019 0.000 1.057 353 I HN 0.154 nan 8.210 nan 0.000 0.413 354 E N 1.364 121.559 120.200 -0.009 0.000 2.153 354 E HA -0.210 4.140 4.350 0.000 0.000 0.194 354 E C 1.377 177.975 176.600 -0.004 0.000 0.988 354 E CA 1.199 57.596 56.400 -0.006 0.000 0.811 354 E CB -0.063 29.634 29.700 -0.005 0.000 0.746 354 E HN 0.693 nan 8.360 nan 0.000 0.466 355 E N -0.238 119.959 120.200 -0.004 0.000 2.423 355 E HA 0.410 4.760 4.350 0.000 0.000 0.198 355 E C -0.020 176.580 176.600 -0.000 0.000 1.038 355 E CA -0.291 56.108 56.400 -0.002 0.000 1.011 355 E CB 0.488 30.186 29.700 -0.003 0.000 1.118 355 E HN -0.043 nan 8.360 nan 0.000 0.451 356 A N 1.180 124.000 122.820 -0.000 0.000 2.371 356 A HA 0.261 4.581 4.320 0.000 0.000 0.257 356 A C 1.005 178.594 177.584 0.010 0.000 1.089 356 A CA -0.034 52.005 52.037 0.004 0.000 0.794 356 A CB 0.455 19.455 19.000 0.000 0.000 1.029 356 A HN 0.329 nan 8.150 nan 0.000 0.488 357 T N -1.625 112.939 114.554 0.016 0.000 3.129 357 T HA 0.450 4.800 4.350 0.000 0.000 0.267 357 T C 0.198 174.914 174.700 0.027 0.000 1.018 357 T CA 0.377 62.488 62.100 0.018 0.000 0.903 357 T CB -0.870 68.007 68.868 0.016 0.000 1.067 357 T HN 1.501 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 0.366 4.836 4.470 0.000 0.000 0.270 358 S C -0.437 174.201 174.600 0.062 0.000 1.152 358 S CA -0.791 57.441 58.200 0.054 0.000 0.835 358 S CB 1.283 64.527 63.200 0.075 0.000 1.115 358 S HN -0.088 nan 8.310 nan 0.000 0.459 359 D N 0.391 120.833 120.400 0.069 0.000 2.117 359 D HA -0.111 4.530 4.640 0.000 0.000 0.197 359 D C 1.433 177.784 176.300 0.084 0.000 0.987 359 D CA 1.782 55.820 54.000 0.064 0.000 0.829 359 D CB -0.262 40.576 40.800 0.063 0.000 0.961 359 D HN 0.658 nan 8.370 nan 0.000 0.460 360 Y N 2.204 122.504 120.300 -0.001 0.000 2.128 360 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 360 Y C 1.829 177.723 175.900 -0.010 0.000 1.154 360 Y CA 1.775 59.874 58.100 -0.002 0.000 1.149 360 Y CB -0.105 38.355 38.460 0.000 0.000 0.976 360 Y HN -0.152 nan 8.280 nan 0.000 0.505 361 D N -0.219 120.232 120.400 0.084 0.000 2.084 361 D HA -0.203 4.437 4.640 0.000 0.000 0.194 361 D C 2.298 178.552 176.300 -0.077 0.000 0.990 361 D CA 1.616 55.608 54.000 -0.013 0.000 0.826 361 D CB -0.531 40.294 40.800 0.042 0.000 0.971 361 D HN 0.343 nan 8.370 nan 0.000 0.453 362 R N 0.991 121.469 120.500 -0.037 0.000 2.094 362 R HA -0.191 4.149 4.340 0.000 0.000 0.239 362 R C 1.988 178.245 176.300 -0.072 0.000 1.137 362 R CA 1.682 57.757 56.100 -0.042 0.000 0.943 362 R CB -0.076 30.214 30.300 -0.017 0.000 0.850 362 R HN 0.229 nan 8.270 nan 0.000 0.433 363 E N 0.639 120.784 120.200 -0.090 0.000 2.021 363 E HA -0.277 4.073 4.350 0.000 0.000 0.200 363 E C 2.027 178.538 176.600 -0.149 0.000 1.015 363 E CA 2.306 58.641 56.400 -0.108 0.000 0.824 363 E CB -0.183 29.447 29.700 -0.117 0.000 0.762 363 E HN 0.525 nan 8.360 nan 0.000 0.454 364 K N 0.771 121.018 120.400 -0.255 0.000 2.103 364 K HA -0.146 4.174 4.320 0.000 0.000 0.207 364 K C 2.149 178.658 176.600 -0.152 0.000 1.048 364 K CA 1.132 57.272 56.287 -0.245 0.000 0.930 364 K CB -0.171 32.094 32.500 -0.393 0.000 0.716 364 K HN 0.031 nan 8.250 nan 0.000 0.444 365 L N 2.436 123.581 121.223 -0.129 0.000 2.017 365 L HA -0.183 4.157 4.340 0.000 0.000 0.208 365 L C 2.806 179.638 176.870 -0.063 0.000 1.073 365 L CA 2.150 56.940 54.840 -0.083 0.000 0.745 365 L CB -1.257 40.763 42.059 -0.064 0.000 0.894 365 L HN 0.555 nan 8.230 nan 0.000 0.432 366 Q N -1.054 118.711 119.800 -0.059 0.000 2.369 366 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 366 Q C 1.540 177.517 176.000 -0.038 0.000 0.963 366 Q CA 0.880 56.659 55.803 -0.041 0.000 0.894 366 Q CB -0.232 28.486 28.738 -0.033 0.000 0.965 366 Q HN 0.532 nan 8.270 nan 0.000 0.475 367 E N 1.229 121.398 120.200 -0.051 0.000 2.150 367 E HA -0.099 4.251 4.350 0.000 0.000 0.193 367 E C 2.036 178.619 176.600 -0.029 0.000 0.985 367 E CA 0.659 57.035 56.400 -0.039 0.000 0.814 367 E CB 0.099 29.769 29.700 -0.051 0.000 0.752 367 E HN 0.371 nan 8.360 nan 0.000 0.466 368 R N 0.418 120.893 120.500 -0.041 0.000 2.062 368 R HA -0.097 4.243 4.340 0.000 0.000 0.229 368 R C 2.706 178.993 176.300 -0.022 0.000 1.128 368 R CA 1.409 57.489 56.100 -0.034 0.000 0.960 368 R CB -0.468 29.802 30.300 -0.049 0.000 0.855 368 R HN 0.165 nan 8.270 nan 0.000 0.432 369 V N -1.373 118.527 119.914 -0.023 0.000 2.515 369 V HA -0.079 4.041 4.120 0.000 0.000 0.250 369 V C 2.224 178.313 176.094 -0.009 0.000 1.058 369 V CA 1.711 64.002 62.300 -0.016 0.000 1.064 369 V CB -0.856 30.957 31.823 -0.017 0.000 0.675 369 V HN 0.254 nan 8.190 nan 0.000 0.461 370 A N 0.778 123.592 122.820 -0.009 0.000 1.902 370 A HA -0.173 4.147 4.320 0.000 0.000 0.217 370 A C 2.331 179.918 177.584 0.005 0.000 1.181 370 A CA 2.194 54.229 52.037 -0.003 0.000 0.623 370 A CB -0.558 18.440 19.000 -0.004 0.000 0.818 370 A HN 0.627 nan 8.150 nan 0.000 0.443 371 K N -0.519 119.887 120.400 0.009 0.000 2.002 371 K HA -0.032 4.288 4.320 0.000 0.000 0.209 371 K C 1.987 178.600 176.600 0.021 0.000 1.048 371 K CA 1.376 57.677 56.287 0.023 0.000 0.930 371 K CB -0.399 32.123 32.500 0.036 0.000 0.714 371 K HN 0.436 nan 8.250 nan 0.000 0.438 372 L N 0.466 121.696 121.223 0.012 0.000 1.988 372 L HA -0.159 4.181 4.340 0.000 0.000 0.207 372 L C 2.502 179.376 176.870 0.007 0.000 1.071 372 L CA 1.242 56.088 54.840 0.010 0.000 0.744 372 L CB -0.465 41.596 42.059 0.002 0.000 0.893 372 L HN 0.221 nan 8.230 nan 0.000 0.433 373 A N -0.377 122.444 122.820 0.003 0.000 2.168 373 A HA -0.024 4.296 4.320 0.000 0.000 0.215 373 A C 2.215 179.801 177.584 0.003 0.000 1.152 373 A CA 1.247 53.285 52.037 0.001 0.000 0.716 373 A CB -0.830 18.169 19.000 -0.002 0.000 0.794 373 A HN 0.494 nan 8.150 nan 0.000 0.465 374 G N -0.598 108.205 108.800 0.005 0.000 2.395 374 G HA2 0.372 4.332 3.960 0.000 0.000 0.214 374 G HA3 0.372 4.332 3.960 0.000 0.000 0.214 374 G C 1.122 176.026 174.900 0.006 0.000 1.177 374 G CA 0.651 45.754 45.100 0.006 0.000 0.794 374 G HN 1.691 nan 8.290 nan 0.000 0.532 375 G N -1.763 107.042 108.800 0.009 0.000 2.828 375 G HA2 0.048 4.008 3.960 0.000 0.000 0.463 375 G HA3 0.048 4.008 3.960 0.000 0.000 0.463 375 G C -0.701 174.203 174.900 0.006 0.000 1.394 375 G CA -0.363 44.741 45.100 0.007 0.000 0.862 375 G HN 0.996 nan 8.290 nan 0.000 0.540 376 V N 0.470 120.385 119.914 0.003 0.000 2.540 376 V HA 0.752 4.872 4.120 0.000 0.000 0.302 376 V C 0.810 176.901 176.094 -0.005 0.000 1.035 376 V CA -0.079 62.221 62.300 -0.001 0.000 0.873 376 V CB 1.551 33.372 31.823 -0.003 0.000 0.992 376 V HN 2.057 nan 8.190 nan 0.000 0.428 377 A N 4.702 127.518 122.820 -0.007 0.000 2.269 377 A HA 0.697 5.017 4.320 0.000 0.000 0.302 377 A C -0.442 177.134 177.584 -0.013 0.000 1.266 377 A CA -0.339 51.692 52.037 -0.010 0.000 0.894 377 A CB 0.492 19.486 19.000 -0.010 0.000 1.147 377 A HN 0.697 nan 8.150 nan 0.000 0.537 378 V N 5.084 124.990 119.914 -0.014 0.000 2.370 378 V HA 0.279 4.399 4.120 0.000 0.000 0.279 378 V C 0.044 176.127 176.094 -0.018 0.000 1.029 378 V CA -0.131 62.159 62.300 -0.016 0.000 0.870 378 V CB 0.915 32.729 31.823 -0.015 0.000 0.984 378 V HN 0.730 nan 8.190 nan 0.000 0.451 379 I N 5.923 126.480 120.570 -0.022 0.000 2.331 379 I HA 0.402 4.572 4.170 0.000 0.000 0.292 379 I C 0.092 176.196 176.117 -0.021 0.000 0.998 379 I CA -0.545 60.741 61.300 -0.023 0.000 1.267 379 I CB 1.124 39.106 38.000 -0.030 0.000 1.386 379 I HN 0.414 nan 8.210 nan 0.000 0.476 380 K N 6.715 127.104 120.400 -0.018 0.000 2.389 380 K HA 0.351 4.671 4.320 0.000 0.000 0.261 380 K C -0.784 175.806 176.600 -0.016 0.000 1.014 380 K CA -0.655 55.623 56.287 -0.017 0.000 0.920 380 K CB 1.820 34.311 32.500 -0.014 0.000 1.149 380 K HN 0.300 nan 8.250 nan 0.000 0.444 381 V N 2.813 122.716 119.914 -0.017 0.000 2.397 381 V HA 0.143 4.263 4.120 0.000 0.000 0.262 381 V C 1.053 177.139 176.094 -0.013 0.000 1.047 381 V CA -0.308 61.982 62.300 -0.016 0.000 1.003 381 V CB 0.421 32.233 31.823 -0.018 0.000 1.037 381 V HN 0.784 nan 8.190 nan 0.000 0.480 382 G N 3.424 112.217 108.800 -0.012 0.000 2.462 382 G HA2 0.823 4.783 3.960 0.000 0.000 0.319 382 G HA3 0.823 4.783 3.960 0.000 0.000 0.319 382 G C -0.390 174.505 174.900 -0.009 0.000 1.171 382 G CA 0.174 45.267 45.100 -0.010 0.000 0.920 382 G HN 1.161 nan 8.290 nan 0.000 0.499 383 A N -0.976 121.839 122.820 -0.008 0.000 2.536 383 A HA 0.771 5.091 4.320 0.000 0.000 0.293 383 A C 0.791 178.371 177.584 -0.006 0.000 1.119 383 A CA 0.443 52.475 52.037 -0.007 0.000 0.654 383 A CB 0.349 19.344 19.000 -0.007 0.000 1.291 383 A HN 1.784 nan 8.150 nan 0.000 0.439 384 A N -0.670 122.146 122.820 -0.005 0.000 1.975 384 A HA 0.447 4.767 4.320 0.000 0.000 0.215 384 A C 1.231 178.812 177.584 -0.004 0.000 1.170 384 A CA 2.276 54.310 52.037 -0.005 0.000 0.656 384 A CB -0.521 18.476 19.000 -0.004 0.000 0.821 384 A HN 2.158 nan 8.150 nan 0.000 0.449 385 T N -4.427 110.125 114.554 -0.004 0.000 2.906 385 T HA 0.462 4.812 4.350 0.000 0.000 0.295 385 T C 0.383 175.081 174.700 -0.004 0.000 1.075 385 T CA 0.036 62.133 62.100 -0.003 0.000 1.005 385 T CB 1.899 70.766 68.868 -0.003 0.000 1.136 385 T HN 0.228 nan 8.240 nan 0.000 0.498 386 E N 0.472 120.671 120.200 -0.003 0.000 2.160 386 E HA -0.133 4.217 4.350 0.000 0.000 0.195 386 E C 1.730 178.328 176.600 -0.003 0.000 0.991 386 E CA 1.320 57.718 56.400 -0.003 0.000 0.810 386 E CB -0.151 29.548 29.700 -0.002 0.000 0.742 386 E HN 0.575 nan 8.360 nan 0.000 0.466 387 V N 1.053 120.966 119.914 -0.002 0.000 2.270 387 V HA -0.245 3.875 4.120 0.000 0.000 0.245 387 V C 2.092 178.184 176.094 -0.003 0.000 1.043 387 V CA 2.166 64.465 62.300 -0.002 0.000 1.014 387 V CB -0.644 31.178 31.823 -0.001 0.000 0.645 387 V HN 0.262 nan 8.190 nan 0.000 0.447 388 E N -0.154 120.044 120.200 -0.004 0.000 2.058 388 E HA -0.273 4.077 4.350 0.000 0.000 0.194 388 E C 2.234 178.831 176.600 -0.006 0.000 0.997 388 E CA 1.699 58.096 56.400 -0.005 0.000 0.801 388 E CB -0.313 29.384 29.700 -0.005 0.000 0.746 388 E HN 0.421 nan 8.360 nan 0.000 0.450 389 M N 1.147 120.743 119.600 -0.006 0.000 2.082 389 M HA -0.214 4.266 4.480 0.000 0.000 0.258 389 M C 1.690 177.985 176.300 -0.008 0.000 1.069 389 M CA 1.691 56.986 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 0.594 120.990 120.400 -0.006 0.000 2.097 390 K HA -0.123 4.197 4.320 0.000 0.000 0.206 390 K C 1.881 178.477 176.600 -0.006 0.000 1.049 390 K CA 1.532 57.815 56.287 -0.006 0.000 0.933 390 K CB -0.525 31.973 32.500 -0.004 0.000 0.717 390 K HN 0.595 nan 8.250 nan 0.000 0.442 391 E N 0.562 120.759 120.200 -0.006 0.000 2.072 391 E HA -0.140 4.210 4.350 0.000 0.000 0.190 391 E C 2.097 178.692 176.600 -0.008 0.000 0.982 391 E CA 0.871 57.267 56.400 -0.006 0.000 0.803 391 E CB -0.021 29.676 29.700 -0.005 0.000 0.755 391 E HN 0.221 nan 8.360 nan 0.000 0.453 392 K N 1.750 122.144 120.400 -0.010 0.000 2.057 392 K HA -0.213 4.107 4.320 0.000 0.000 0.207 392 K C 2.189 178.778 176.600 -0.017 0.000 1.049 392 K CA 1.347 57.626 56.287 -0.013 0.000 0.931 392 K CB 0.012 32.504 32.500 -0.013 0.000 0.714 392 K HN -0.109 nan 8.250 nan 0.000 0.440 393 K N 0.200 120.590 120.400 -0.016 0.000 2.074 393 K HA -0.180 4.140 4.320 0.000 0.000 0.209 393 K C 1.948 178.534 176.600 -0.022 0.000 1.048 393 K CA 1.407 57.682 56.287 -0.020 0.000 0.926 393 K CB -0.216 32.275 32.500 -0.016 0.000 0.713 393 K HN 0.246 nan 8.250 nan 0.000 0.444 394 A N 1.409 124.220 122.820 -0.014 0.000 1.877 394 A HA -0.165 4.155 4.320 0.000 0.000 0.216 394 A C 2.115 179.690 177.584 -0.016 0.000 1.186 394 A CA 1.477 53.508 52.037 -0.010 0.000 0.620 394 A CB -0.509 18.489 19.000 -0.003 0.000 0.822 394 A HN 0.332 nan 8.150 nan 0.000 0.443 395 R N -0.701 119.789 120.500 -0.017 0.000 2.091 395 R HA -0.112 4.229 4.340 0.000 0.000 0.238 395 R C 2.064 178.343 176.300 -0.034 0.000 1.136 395 R CA 1.574 57.662 56.100 -0.019 0.000 0.959 395 R CB -0.588 29.702 30.300 -0.016 0.000 0.856 395 R HN 0.415 nan 8.270 nan 0.000 0.437 396 V N 1.290 121.179 119.914 -0.042 0.000 2.343 396 V HA -0.239 3.881 4.120 0.000 0.000 0.247 396 V C 1.978 178.009 176.094 -0.105 0.000 1.051 396 V CA 1.860 64.124 62.300 -0.061 0.000 1.036 396 V CB -0.444 31.348 31.823 -0.053 0.000 0.654 396 V HN 0.383 nan 8.190 nan 0.000 0.451 397 E N -0.097 120.038 120.200 -0.109 0.000 2.077 397 E HA -0.223 4.127 4.350 0.000 0.000 0.193 397 E C 1.960 178.409 176.600 -0.252 0.000 0.989 397 E CA 1.466 57.748 56.400 -0.195 0.000 0.800 397 E CB -0.202 29.447 29.700 -0.085 0.000 0.746 397 E HN 0.604 nan 8.360 nan 0.000 0.452 398 D N 0.666 121.020 120.400 -0.077 0.000 2.084 398 D HA -0.118 4.522 4.640 0.000 0.000 0.196 398 D C 1.983 178.266 176.300 -0.028 0.000 0.985 398 D CA 1.423 55.424 54.000 0.003 0.000 0.826 398 D CB -0.426 40.387 40.800 0.021 0.000 0.978 398 D HN 0.148 nan 8.370 nan 0.000 0.456 399 A N 0.868 123.659 122.820 -0.048 0.000 1.940 399 A HA -0.174 4.146 4.320 0.000 0.000 0.219 399 A C 2.162 179.710 177.584 -0.059 0.000 1.176 399 A CA 1.171 53.185 52.037 -0.038 0.000 0.631 399 A CB -0.778 18.200 19.000 -0.036 0.000 0.814 399 A HN 0.241 nan 8.150 nan 0.000 0.446 400 L N -0.423 120.718 121.223 -0.135 0.000 2.042 400 L HA -0.192 4.148 4.340 0.000 0.000 0.210 400 L C 2.225 179.026 176.870 -0.115 0.000 1.076 400 L CA 2.534 57.277 54.840 -0.162 0.000 0.749 400 L CB -0.952 40.951 42.059 -0.261 0.000 0.893 400 L HN 0.602 nan 8.230 nan 0.000 0.432 401 H N -1.266 117.801 119.070 -0.004 0.000 2.357 401 H HA 0.004 4.560 4.556 0.000 0.000 0.301 401 H C 2.174 177.502 175.328 0.000 0.000 1.082 401 H CA 0.943 56.989 56.048 -0.003 0.000 1.342 401 H CB -0.112 29.648 29.762 -0.004 0.000 1.389 401 H HN 0.503 nan 8.280 nan 0.000 0.511 402 A N 0.383 123.269 122.820 0.110 0.000 1.902 402 A HA -0.195 4.125 4.320 0.000 0.000 0.217 402 A C 2.333 179.942 177.584 0.042 0.000 1.181 402 A CA 2.113 54.188 52.037 0.063 0.000 0.623 402 A CB -0.905 18.118 19.000 0.040 0.000 0.818 402 A HN 0.378 nan 8.150 nan 0.000 0.443 403 T N -0.734 113.835 114.554 0.026 0.000 2.777 403 T HA -0.107 4.243 4.350 0.000 0.000 0.266 403 T C 2.101 176.815 174.700 0.023 0.000 1.040 403 T CA 1.563 63.672 62.100 0.016 0.000 1.141 403 T CB -0.210 68.658 68.868 -0.000 0.000 0.868 403 T HN 0.493 nan 8.240 nan 0.000 0.444 404 R N 2.128 122.649 120.500 0.035 0.000 2.081 404 R HA 0.097 4.437 4.340 0.000 0.000 0.235 404 R C 2.330 178.653 176.300 0.039 0.000 1.131 404 R CA 1.809 57.933 56.100 0.039 0.000 0.960 404 R CB -1.076 29.260 30.300 0.061 0.000 0.856 404 R HN 0.331 nan 8.270 nan 0.000 0.436 405 A N 0.103 122.951 122.820 0.047 0.000 1.972 405 A HA 0.016 4.336 4.320 0.000 0.000 0.219 405 A C 2.345 179.946 177.584 0.028 0.000 1.169 405 A CA 1.676 53.736 52.037 0.038 0.000 0.635 405 A CB -0.912 18.113 19.000 0.042 0.000 0.810 405 A HN 0.490 nan 8.150 nan 0.000 0.446 406 A N -0.023 122.813 122.820 0.026 0.000 1.898 406 A HA 0.033 4.353 4.320 0.000 0.000 0.216 406 A C 2.312 179.906 177.584 0.017 0.000 1.181 406 A CA 1.943 53.992 52.037 0.020 0.000 0.620 406 A CB -1.154 17.857 19.000 0.017 0.000 0.819 406 A HN 1.139 nan 8.150 nan 0.000 0.442 407 V N -1.969 117.955 119.914 0.017 0.000 2.515 407 V HA -0.201 3.919 4.120 0.000 0.000 0.250 407 V C 1.845 177.948 176.094 0.014 0.000 1.058 407 V CA 2.260 64.568 62.300 0.014 0.000 1.064 407 V CB -0.952 30.879 31.823 0.012 0.000 0.675 407 V HN 0.593 nan 8.190 nan 0.000 0.461 408 E N 0.702 120.912 120.200 0.017 0.000 2.047 408 E HA -0.130 4.220 4.350 0.000 0.000 0.191 408 E C 1.663 178.271 176.600 0.014 0.000 0.987 408 E CA 1.747 58.157 56.400 0.016 0.000 0.799 408 E CB -0.041 29.671 29.700 0.019 0.000 0.752 408 E HN 0.770 nan 8.360 nan 0.000 0.449 409 E N -0.725 119.485 120.200 0.015 0.000 2.810 409 E HA 0.242 4.592 4.350 0.000 0.000 0.214 409 E C 0.116 176.723 176.600 0.013 0.000 0.980 409 E CA 0.071 56.479 56.400 0.013 0.000 1.159 409 E CB 1.593 31.301 29.700 0.013 0.000 1.047 409 E HN 0.255 nan 8.360 nan 0.000 0.484 410 G N 0.607 109.415 108.800 0.014 0.000 2.615 410 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 410 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 410 G C -0.837 174.072 174.900 0.015 0.000 1.339 410 G CA -0.364 44.744 45.100 0.013 0.000 0.884 410 G HN 0.159 nan 8.290 nan 0.000 0.559 411 V N -0.313 119.609 119.914 0.015 0.000 3.049 411 V HA 0.814 4.934 4.120 0.000 0.000 0.309 411 V C 0.115 176.218 176.094 0.016 0.000 1.148 411 V CA 0.224 62.533 62.300 0.015 0.000 0.990 411 V CB 1.996 33.827 31.823 0.014 0.000 1.039 411 V HN 2.100 nan 8.190 nan 0.000 0.430 412 V N 1.817 121.741 119.914 0.017 0.000 3.130 412 V HA 0.958 5.078 4.120 0.000 0.000 0.310 412 V C 0.123 176.227 176.094 0.018 0.000 1.158 412 V CA -0.840 61.471 62.300 0.019 0.000 1.029 412 V CB 1.607 33.441 31.823 0.019 0.000 1.057 412 V HN 1.535 nan 8.190 nan 0.000 0.436 413 A N 1.513 124.345 122.820 0.021 0.000 2.561 413 A HA 0.540 4.860 4.320 0.000 0.000 0.251 413 A C 0.983 178.575 177.584 0.014 0.000 1.062 413 A CA 0.834 52.882 52.037 0.018 0.000 0.761 413 A CB -0.867 18.148 19.000 0.025 0.000 0.986 413 A HN 1.998 nan 8.150 nan 0.000 0.510 414 G N 1.209 110.014 108.800 0.007 0.000 2.489 414 G HA2 0.520 4.480 3.960 0.000 0.000 0.271 414 G HA3 0.520 4.480 3.960 0.000 0.000 0.271 414 G C 1.203 176.106 174.900 0.004 0.000 1.427 414 G CA -0.050 45.053 45.100 0.006 0.000 1.057 414 G HN 2.270 nan 8.290 nan 0.000 0.532 415 G N -2.197 106.606 108.800 0.005 0.000 2.179 415 G HA2 0.223 4.183 3.960 0.000 0.000 0.257 415 G HA3 0.223 4.183 3.960 0.000 0.000 0.257 415 G C 1.456 176.367 174.900 0.018 0.000 1.010 415 G CA 1.130 46.236 45.100 0.010 0.000 0.736 415 G HN 2.491 nan 8.290 nan 0.000 0.513 416 G N -2.849 105.960 108.800 0.015 0.000 2.153 416 G HA2 -0.160 3.800 3.960 0.000 0.000 0.252 416 G HA3 -0.160 3.800 3.960 0.000 0.000 0.252 416 G C 1.159 176.069 174.900 0.017 0.000 0.994 416 G CA 1.042 46.151 45.100 0.016 0.000 0.698 416 G HN 1.474 nan 8.290 nan 0.000 0.521 417 V N 0.004 119.929 119.914 0.018 0.000 2.599 417 V HA 0.178 4.298 4.120 0.000 0.000 0.245 417 V C 3.073 179.183 176.094 0.027 0.000 1.046 417 V CA 2.366 64.678 62.300 0.021 0.000 1.065 417 V CB -0.573 31.259 31.823 0.014 0.000 0.703 417 V HN 0.782 nan 8.190 nan 0.000 0.464 418 A N 0.246 123.081 122.820 0.024 0.000 1.883 418 A HA -0.177 4.143 4.320 0.000 0.000 0.217 418 A C 2.221 179.820 177.584 0.024 0.000 1.186 418 A CA 1.844 53.896 52.037 0.026 0.000 0.624 418 A CB -0.568 18.445 19.000 0.022 0.000 0.822 418 A HN 0.478 nan 8.150 nan 0.000 0.444 419 L N -1.032 120.204 121.223 0.021 0.000 2.046 419 L HA -0.108 4.233 4.340 0.000 0.000 0.208 419 L C 2.484 179.366 176.870 0.021 0.000 1.077 419 L CA 1.370 56.222 54.840 0.019 0.000 0.747 419 L CB -0.310 41.759 42.059 0.017 0.000 0.896 419 L HN 0.472 nan 8.230 nan 0.000 0.432 420 I N -0.670 119.914 120.570 0.023 0.000 2.928 420 I HA -0.234 3.936 4.170 0.000 0.000 0.266 420 I C 2.622 178.759 176.117 0.033 0.000 1.234 420 I CA 0.530 61.845 61.300 0.026 0.000 1.483 420 I CB 0.063 38.078 38.000 0.025 0.000 1.097 420 I HN 0.184 nan 8.210 nan 0.000 0.455 421 R N 0.652 121.174 120.500 0.037 0.000 2.056 421 R HA -0.128 4.212 4.340 0.000 0.000 0.227 421 R C 2.280 178.600 176.300 0.035 0.000 1.149 421 R CA 2.329 58.455 56.100 0.044 0.000 0.937 421 R CB -0.858 29.471 30.300 0.048 0.000 0.835 421 R HN 0.333 nan 8.270 nan 0.000 0.430 422 V N -0.738 119.193 119.914 0.028 0.000 2.469 422 V HA -0.130 3.990 4.120 0.000 0.000 0.251 422 V C 2.099 178.204 176.094 0.019 0.000 1.064 422 V CA 1.923 64.236 62.300 0.022 0.000 1.066 422 V CB -1.273 30.560 31.823 0.017 0.000 0.667 422 V HN 0.382 nan 8.190 nan 0.000 0.461 423 A N 1.698 124.530 122.820 0.020 0.000 1.898 423 A HA -0.128 4.192 4.320 0.000 0.000 0.216 423 A C 2.564 180.159 177.584 0.018 0.000 1.181 423 A CA 2.371 54.418 52.037 0.017 0.000 0.620 423 A CB -1.050 17.960 19.000 0.017 0.000 0.819 423 A HN 0.948 nan 8.150 nan 0.000 0.442 424 S N 0.194 115.908 115.700 0.023 0.000 2.419 424 S HA -0.157 4.313 4.470 0.000 0.000 0.233 424 S C 1.733 176.346 174.600 0.020 0.000 1.016 424 S CA 1.404 59.618 58.200 0.024 0.000 0.974 424 S CB -0.284 62.936 63.200 0.033 0.000 0.786 424 S HN 0.643 nan 8.310 nan 0.000 0.492 425 K N 1.388 121.800 120.400 0.020 0.000 2.031 425 K HA 0.167 4.487 4.320 0.000 0.000 0.205 425 K C 1.400 178.007 176.600 0.013 0.000 1.049 425 K CA 0.952 57.249 56.287 0.016 0.000 0.939 425 K CB -0.451 32.059 32.500 0.017 0.000 0.717 425 K HN 0.358 nan 8.250 nan 0.000 0.438 426 L N 1.316 122.546 121.223 0.012 0.000 2.762 426 L HA 0.047 4.387 4.340 0.000 0.000 0.250 426 L C 1.747 178.622 176.870 0.008 0.000 1.160 426 L CA -0.360 54.485 54.840 0.009 0.000 0.951 426 L CB -0.605 41.459 42.059 0.008 0.000 1.148 426 L HN 0.168 nan 8.230 nan 0.000 0.424 427 A N -0.522 122.303 122.820 0.009 0.000 2.172 427 A HA -0.124 4.196 4.320 0.000 0.000 0.216 427 A C 1.577 179.164 177.584 0.006 0.000 1.154 427 A CA 1.105 53.147 52.037 0.008 0.000 0.701 427 A CB -0.132 18.873 19.000 0.009 0.000 0.789 427 A HN 0.370 nan 8.150 nan 0.000 0.465 428 D N -1.088 119.315 120.400 0.006 0.000 2.398 428 D HA 0.148 4.788 4.640 0.000 0.000 0.210 428 D C 0.096 176.399 176.300 0.004 0.000 1.094 428 D CA -0.249 53.753 54.000 0.005 0.000 0.839 428 D CB 0.146 40.948 40.800 0.004 0.000 0.963 428 D HN 0.324 nan 8.370 nan 0.000 0.506 429 L N 1.937 123.163 121.223 0.004 0.000 2.490 429 L HA 0.091 4.431 4.340 0.000 0.000 0.274 429 L C 0.197 177.069 176.870 0.003 0.000 1.201 429 L CA 0.659 55.502 54.840 0.004 0.000 0.869 429 L CB 0.156 42.217 42.059 0.004 0.000 1.123 429 L HN -0.198 nan 8.230 nan 0.000 0.484 430 R N 2.910 123.411 120.500 0.003 0.000 2.869 430 R HA 0.794 5.135 4.340 0.000 0.000 0.263 430 R C -0.419 175.883 176.300 0.002 0.000 1.066 430 R CA -0.440 55.662 56.100 0.003 0.000 0.960 430 R CB 1.314 31.615 30.300 0.002 0.000 1.221 430 R HN 0.793 nan 8.270 nan 0.000 0.474 431 G N -0.639 108.162 108.800 0.002 0.000 3.105 431 G HA2 0.267 4.227 3.960 0.000 0.000 0.277 431 G HA3 0.267 4.227 3.960 0.000 0.000 0.277 431 G C -0.053 174.848 174.900 0.002 0.000 1.375 431 G CA -0.434 44.667 45.100 0.002 0.000 0.962 431 G HN 0.382 nan 8.290 nan 0.000 0.541 432 Q N -0.691 119.110 119.800 0.002 0.000 2.297 432 Q HA -0.056 4.284 4.340 0.000 0.000 0.208 432 Q C 0.410 176.411 176.000 0.002 0.000 0.981 432 Q CA 1.685 57.489 55.803 0.002 0.000 0.876 432 Q CB -0.193 28.546 28.738 0.002 0.000 0.921 432 Q HN 0.624 nan 8.270 nan 0.000 0.446 433 N N -2.957 115.744 118.700 0.002 0.000 3.261 433 N HA 0.031 4.771 4.740 0.000 0.000 0.248 433 N C -0.232 175.279 175.510 0.002 0.000 1.498 433 N CA -0.555 52.496 53.050 0.002 0.000 0.884 433 N CB 0.434 38.922 38.487 0.002 0.000 1.428 433 N HN -0.252 nan 8.380 nan 0.000 0.517 434 E N -0.245 119.956 120.200 0.002 0.000 2.085 434 E HA -0.154 4.196 4.350 0.000 0.000 0.194 434 E C 0.502 177.104 176.600 0.003 0.000 0.994 434 E CA 1.825 58.226 56.400 0.002 0.000 0.801 434 E CB -0.342 29.359 29.700 0.002 0.000 0.743 434 E HN 0.592 nan 8.360 nan 0.000 0.453 435 D N 0.151 120.553 120.400 0.003 0.000 2.104 435 D HA -0.167 4.473 4.640 0.000 0.000 0.194 435 D C 1.931 178.233 176.300 0.004 0.000 0.994 435 D CA 1.117 55.119 54.000 0.003 0.000 0.830 435 D CB -0.289 40.513 40.800 0.004 0.000 0.959 435 D HN 0.382 nan 8.370 nan 0.000 0.452 436 Q N 0.118 119.920 119.800 0.003 0.000 2.181 436 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 436 Q C 1.800 177.802 176.000 0.003 0.000 0.980 436 Q CA 0.926 56.731 55.803 0.003 0.000 0.862 436 Q CB -0.279 28.461 28.738 0.003 0.000 0.905 436 Q HN 0.470 nan 8.270 nan 0.000 0.429 437 N N 0.143 118.845 118.700 0.003 0.000 2.106 437 N HA -0.135 4.605 4.740 0.000 0.000 0.188 437 N C 2.009 177.521 175.510 0.004 0.000 1.029 437 N CA 1.216 54.268 53.050 0.003 0.000 0.848 437 N CB -0.094 38.395 38.487 0.003 0.000 1.007 437 N HN 0.128 nan 8.380 nan 0.000 0.423 438 V N 0.223 120.139 119.914 0.004 0.000 2.594 438 V HA -0.025 4.095 4.120 0.000 0.000 0.253 438 V C 1.980 178.077 176.094 0.005 0.000 1.069 438 V CA 2.119 64.422 62.300 0.004 0.000 1.082 438 V CB -1.169 30.657 31.823 0.004 0.000 0.680 438 V HN 0.279 nan 8.190 nan 0.000 0.469 439 G N 0.419 109.222 108.800 0.005 0.000 2.446 439 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 439 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 439 G C 1.555 176.458 174.900 0.005 0.000 1.168 439 G CA 1.353 46.456 45.100 0.005 0.000 0.771 439 G HN 0.565 nan 8.290 nan 0.000 0.551 440 I N 0.333 120.905 120.570 0.004 0.000 2.163 440 I HA -0.164 4.006 4.170 0.000 0.000 0.243 440 I C 2.772 178.892 176.117 0.005 0.000 1.085 440 I CA 1.086 62.389 61.300 0.004 0.000 1.347 440 I CB -0.132 37.871 38.000 0.004 0.000 1.044 440 I HN 0.010 nan 8.210 nan 0.000 0.408 441 K N 0.610 121.013 120.400 0.005 0.000 2.063 441 K HA -0.109 4.211 4.320 0.000 0.000 0.208 441 K C 2.132 178.735 176.600 0.006 0.000 1.048 441 K CA 1.035 57.326 56.287 0.006 0.000 0.928 441 K CB -0.935 31.568 32.500 0.005 0.000 0.713 441 K HN 0.192 nan 8.250 nan 0.000 0.442 442 V N 1.672 121.589 119.914 0.006 0.000 2.282 442 V HA -0.303 3.817 4.120 0.000 0.000 0.249 442 V C 2.454 178.552 176.094 0.008 0.000 1.057 442 V CA 2.188 64.492 62.300 0.007 0.000 1.032 442 V CB -0.810 31.017 31.823 0.007 0.000 0.645 442 V HN 0.343 nan 8.190 nan 0.000 0.447 443 A N -0.603 122.221 122.820 0.007 0.000 1.898 443 A HA -0.104 4.216 4.320 0.000 0.000 0.216 443 A C 2.183 179.772 177.584 0.008 0.000 1.181 443 A CA 1.616 53.658 52.037 0.008 0.000 0.620 443 A CB -0.465 18.538 19.000 0.006 0.000 0.819 443 A HN 0.507 nan 8.150 nan 0.000 0.442 444 L N -1.066 120.161 121.223 0.008 0.000 2.046 444 L HA -0.169 4.171 4.340 0.000 0.000 0.208 444 L C 2.808 179.684 176.870 0.009 0.000 1.077 444 L CA 1.797 56.642 54.840 0.009 0.000 0.747 444 L CB -0.516 41.548 42.059 0.009 0.000 0.896 444 L HN 0.460 nan 8.230 nan 0.000 0.432 445 R N 0.504 121.009 120.500 0.008 0.000 2.092 445 R HA -0.130 4.210 4.340 0.000 0.000 0.231 445 R C 2.298 178.603 176.300 0.008 0.000 1.119 445 R CA 1.251 57.355 56.100 0.007 0.000 0.970 445 R CB -0.166 30.138 30.300 0.006 0.000 0.864 445 R HN 0.322 nan 8.270 nan 0.000 0.440 446 A N 0.761 123.586 122.820 0.008 0.000 2.019 446 A HA -0.119 4.201 4.320 0.000 0.000 0.219 446 A C 2.044 179.634 177.584 0.010 0.000 1.164 446 A CA 1.200 53.243 52.037 0.009 0.000 0.644 446 A CB -0.356 18.651 19.000 0.011 0.000 0.805 446 A HN 0.355 nan 8.150 nan 0.000 0.449 447 M N -0.632 118.975 119.600 0.011 0.000 2.549 447 M HA -0.096 4.384 4.480 0.000 0.000 0.260 447 M C 1.262 177.569 176.300 0.012 0.000 1.076 447 M CA 0.994 56.301 55.300 0.012 0.000 1.090 447 M CB -0.199 32.408 32.600 0.013 0.000 1.418 447 M HN 0.468 nan 8.290 nan 0.000 0.486 448 E N 0.043 120.249 120.200 0.009 0.000 2.447 448 E HA 0.083 4.433 4.350 0.000 0.000 0.195 448 E C 2.030 178.632 176.600 0.002 0.000 1.028 448 E CA 0.299 56.702 56.400 0.006 0.000 0.876 448 E CB 0.151 29.854 29.700 0.005 0.000 0.885 448 E HN 0.458 nan 8.360 nan 0.000 0.500 449 A N 2.494 125.317 122.820 0.004 0.000 1.873 449 A HA -0.140 4.180 4.320 0.000 0.000 0.218 449 A C -0.299 177.286 177.584 0.002 0.000 1.193 449 A CA 1.363 53.402 52.037 0.003 0.000 0.629 449 A CB -1.436 17.567 19.000 0.006 0.000 0.826 449 A HN 0.115 nan 8.150 nan 0.000 0.447 450 P HA -0.155 nan 4.420 nan 0.000 0.214 450 P C 1.764 179.066 177.300 0.004 0.000 1.163 450 P CA 1.111 64.215 63.100 0.007 0.000 0.883 450 P CB -0.099 31.608 31.700 0.011 0.000 0.788 451 L N -0.284 120.940 121.223 0.002 0.000 2.017 451 L HA -0.150 4.190 4.340 0.000 0.000 0.208 451 L C 2.319 179.175 176.870 -0.023 0.000 1.073 451 L CA 1.885 56.722 54.840 -0.005 0.000 0.745 451 L CB -0.754 41.301 42.059 -0.007 0.000 0.894 451 L HN -0.211 nan 8.230 nan 0.000 0.432 452 R N -1.014 119.472 120.500 -0.024 0.000 2.105 452 R HA -0.215 4.125 4.340 0.000 0.000 0.239 452 R C 2.300 178.584 176.300 -0.026 0.000 1.135 452 R CA 1.444 57.524 56.100 -0.034 0.000 0.967 452 R CB -0.473 29.813 30.300 -0.024 0.000 0.861 452 R HN 0.412 nan 8.270 nan 0.000 0.442 453 Q N 1.275 121.067 119.800 -0.013 0.000 2.046 453 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 453 Q C 1.898 177.895 176.000 -0.004 0.000 0.975 453 Q CA 1.567 57.366 55.803 -0.007 0.000 0.836 453 Q CB -0.219 28.519 28.738 -0.001 0.000 0.896 453 Q HN 0.336 nan 8.270 nan 0.000 0.428 454 I N -0.471 120.100 120.570 0.001 0.000 2.151 454 I HA -0.288 3.882 4.170 0.000 0.000 0.243 454 I C 1.996 178.123 176.117 0.017 0.000 1.080 454 I CA 1.213 62.521 61.300 0.014 0.000 1.339 454 I CB -0.318 37.698 38.000 0.026 0.000 1.039 454 I HN 0.067 nan 8.210 nan 0.000 0.409 455 V N 0.427 120.332 119.914 -0.016 0.000 2.667 455 V HA -0.221 3.899 4.120 0.000 0.000 0.252 455 V C 2.248 178.321 176.094 -0.036 0.000 1.065 455 V CA 1.099 63.366 62.300 -0.056 0.000 1.083 455 V CB -0.365 31.343 31.823 -0.192 0.000 0.692 455 V HN 0.334 nan 8.190 nan 0.000 0.468 456 L N 0.799 122.006 121.223 -0.026 0.000 2.027 456 L HA -0.080 4.260 4.340 0.000 0.000 0.206 456 L C 2.156 179.024 176.870 -0.004 0.000 1.074 456 L CA 1.855 56.685 54.840 -0.016 0.000 0.745 456 L CB -0.802 41.249 42.059 -0.013 0.000 0.898 456 L HN 0.284 nan 8.230 nan 0.000 0.433 457 N N -1.281 117.421 118.700 0.002 0.000 2.443 457 N HA -0.148 4.592 4.740 0.000 0.000 0.184 457 N C 1.610 177.128 175.510 0.014 0.000 1.037 457 N CA 1.302 54.356 53.050 0.007 0.000 0.896 457 N CB -0.593 37.900 38.487 0.008 0.000 0.959 457 N HN 0.411 nan 8.380 nan 0.000 0.442 458 C N -0.616 118.697 119.300 0.022 0.000 2.618 458 C HA 0.256 4.716 4.460 0.000 0.000 0.264 458 C C 1.713 176.719 174.990 0.027 0.000 1.334 458 C CA 0.288 59.329 59.018 0.037 0.000 1.731 458 C CB -1.109 26.683 27.740 0.085 0.000 1.852 458 C HN 0.609 nan 8.230 nan 0.000 0.566 459 G N 1.066 109.874 108.800 0.013 0.000 2.148 459 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 459 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 459 G C -0.166 174.738 174.900 0.007 0.000 0.981 459 G CA 0.346 45.452 45.100 0.009 0.000 0.670 459 G HN 0.506 nan 8.290 nan 0.000 0.528 460 E N 0.316 120.515 120.200 -0.002 0.000 2.254 460 E HA 0.434 4.784 4.350 0.000 0.000 0.258 460 E C 0.293 176.867 176.600 -0.044 0.000 1.033 460 E CA -0.737 55.651 56.400 -0.021 0.000 0.893 460 E CB 0.559 30.234 29.700 -0.042 0.000 1.204 460 E HN 0.505 nan 8.360 nan 0.000 0.425 461 E N 2.629 122.800 120.200 -0.049 0.000 2.052 461 E HA 0.086 4.436 4.350 0.000 0.000 0.283 461 E C -1.543 175.011 176.600 -0.076 0.000 1.071 461 E CA -1.547 54.826 56.400 -0.045 0.000 0.851 461 E CB 0.901 30.587 29.700 -0.024 0.000 1.066 461 E HN 0.192 nan 8.360 nan 0.000 0.396 462 P HA -0.198 nan 4.420 nan 0.000 0.218 462 P C 1.315 178.578 177.300 -0.061 0.000 1.149 462 P CA 1.195 64.246 63.100 -0.082 0.000 0.817 462 P CB 0.288 31.955 31.700 -0.056 0.000 0.785 463 S N -1.086 114.591 115.700 -0.037 0.000 2.461 463 S HA -0.023 4.447 4.470 0.000 0.000 0.228 463 S C 1.995 176.585 174.600 -0.017 0.000 1.005 463 S CA 0.659 58.846 58.200 -0.022 0.000 0.942 463 S CB -1.408 61.784 63.200 -0.013 0.000 0.776 463 S HN -0.029 nan 8.310 nan 0.000 0.514 464 V N 1.464 121.365 119.914 -0.021 0.000 2.379 464 V HA -0.039 4.081 4.120 0.000 0.000 0.243 464 V C 2.623 178.723 176.094 0.011 0.000 1.035 464 V CA 1.276 63.574 62.300 -0.003 0.000 1.035 464 V CB -0.596 31.228 31.823 0.002 0.000 0.673 464 V HN 0.435 nan 8.190 nan 0.000 0.457 465 V N 0.641 120.532 119.914 -0.039 0.000 2.343 465 V HA -0.230 3.890 4.120 0.000 0.000 0.247 465 V C 2.733 178.834 176.094 0.012 0.000 1.051 465 V CA 1.991 64.264 62.300 -0.045 0.000 1.036 465 V CB -1.186 30.388 31.823 -0.415 0.000 0.654 465 V HN 0.533 nan 8.190 nan 0.000 0.451 466 A N 0.721 123.525 122.820 -0.027 0.000 1.902 466 A HA -0.298 4.022 4.320 0.000 0.000 0.217 466 A C 2.087 179.689 177.584 0.029 0.000 1.181 466 A CA 2.334 54.372 52.037 0.001 0.000 0.623 466 A CB -0.918 18.075 19.000 -0.011 0.000 0.818 466 A HN 0.643 nan 8.150 nan 0.000 0.443 467 N N -0.732 117.981 118.700 0.022 0.000 2.104 467 N HA -0.136 4.604 4.740 0.000 0.000 0.190 467 N C 1.626 177.160 175.510 0.039 0.000 1.024 467 N CA 2.423 55.488 53.050 0.025 0.000 0.853 467 N CB -0.361 38.134 38.487 0.013 0.000 1.008 467 N HN 0.377 nan 8.380 nan 0.000 0.424 468 T N -0.552 114.031 114.554 0.049 0.000 2.737 468 T HA -0.044 4.306 4.350 0.000 0.000 0.265 468 T C 1.928 176.706 174.700 0.129 0.000 1.038 468 T CA 1.249 63.369 62.100 0.034 0.000 1.144 468 T CB -0.411 68.412 68.868 -0.075 0.000 0.866 468 T HN 0.039 nan 8.240 nan 0.000 0.434 469 V N 1.808 121.820 119.914 0.163 0.000 2.392 469 V HA -0.184 3.936 4.120 0.000 0.000 0.249 469 V C 2.493 178.687 176.094 0.167 0.000 1.059 469 V CA 1.519 63.911 62.300 0.154 0.000 1.051 469 V CB -0.508 31.371 31.823 0.093 0.000 0.658 469 V HN 0.464 nan 8.190 nan 0.000 0.455 470 K N 0.262 120.728 120.400 0.109 0.000 2.097 470 K HA -0.080 4.240 4.320 0.000 0.000 0.205 470 K C 2.227 178.879 176.600 0.087 0.000 1.050 470 K CA 1.403 57.740 56.287 0.084 0.000 0.938 470 K CB -0.576 31.955 32.500 0.051 0.000 0.718 470 K HN 0.563 nan 8.250 nan 0.000 0.442 471 G N 1.292 110.143 108.800 0.085 0.000 2.471 471 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 471 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 471 G C 0.852 175.783 174.900 0.052 0.000 1.125 471 G CA 0.673 45.804 45.100 0.052 0.000 0.775 471 G HN 0.351 nan 8.290 nan 0.000 0.548 472 G N -0.766 108.126 108.800 0.153 0.000 2.516 472 G HA2 0.432 4.392 3.960 0.000 0.000 0.276 472 G HA3 0.432 4.392 3.960 0.000 0.000 0.276 472 G C -1.047 173.913 174.900 0.100 0.000 1.390 472 G CA 0.002 45.167 45.100 0.108 0.000 1.050 472 G HN 0.281 nan 8.290 nan 0.000 0.519 473 D N -3.660 116.791 120.400 0.085 0.000 2.661 473 D HA 0.506 5.146 4.640 0.000 0.000 0.228 473 D C 0.497 176.862 176.300 0.107 0.000 1.210 473 D CA 0.989 55.033 54.000 0.073 0.000 0.826 473 D CB 1.385 42.192 40.800 0.011 0.000 1.542 473 D HN 1.154 nan 8.370 nan 0.000 0.447 474 G N 1.919 110.770 108.800 0.085 0.000 2.552 474 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 474 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 474 G C 0.301 175.268 174.900 0.111 0.000 1.234 474 G CA 0.008 45.158 45.100 0.083 0.000 0.944 474 G HN 0.600 nan 8.290 nan 0.000 0.568 475 N N 0.579 119.341 118.700 0.104 0.000 2.466 475 N HA 0.097 4.837 4.740 0.000 0.000 0.211 475 N C 0.120 175.718 175.510 0.145 0.000 1.256 475 N CA 0.385 53.494 53.050 0.099 0.000 0.840 475 N CB -0.261 38.266 38.487 0.067 0.000 1.079 475 N HN 0.492 nan 8.380 nan 0.000 0.466 476 Y N 0.593 120.926 120.300 0.055 0.000 2.359 476 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 476 Y C 0.719 176.690 175.900 0.118 0.000 1.058 476 Y CA -0.292 57.855 58.100 0.079 0.000 1.244 476 Y CB 0.309 38.809 38.460 0.066 0.000 1.187 476 Y HN 0.072 nan 8.280 nan 0.000 0.510 477 G N 4.175 112.743 108.800 -0.388 0.000 2.846 477 G HA2 0.242 4.202 3.960 0.000 0.000 0.299 477 G HA3 0.242 4.202 3.960 0.000 0.000 0.299 477 G C -2.376 172.401 174.900 -0.205 0.000 1.242 477 G CA -0.892 44.037 45.100 -0.285 0.000 0.800 477 G HN 0.548 nan 8.290 nan 0.000 0.538 478 Y N 1.418 121.552 120.300 -0.277 0.000 2.328 478 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 478 Y C -0.267 175.466 175.900 -0.278 0.000 0.966 478 Y CA -1.242 56.589 58.100 -0.448 0.000 1.136 478 Y CB 1.647 39.785 38.460 -0.537 0.000 1.170 478 Y HN 0.410 nan 8.280 nan 0.000 0.470 479 N N 4.882 123.200 118.700 -0.636 0.000 2.469 479 N HA 0.183 4.923 4.740 0.000 0.000 0.239 479 N C 0.376 175.470 175.510 -0.693 0.000 1.053 479 N CA 0.516 53.283 53.050 -0.472 0.000 0.937 479 N CB 1.328 39.623 38.487 -0.321 0.000 1.163 479 N HN 0.906 nan 8.380 nan 0.000 0.509 480 A N 3.495 126.074 122.820 -0.402 0.000 2.121 480 A HA 0.015 4.335 4.320 0.000 0.000 0.218 480 A C 1.994 179.470 177.584 -0.179 0.000 1.154 480 A CA 1.445 53.342 52.037 -0.233 0.000 0.679 480 A CB -0.336 18.687 19.000 0.038 0.000 0.795 480 A HN 0.700 nan 8.150 nan 0.000 0.458 481 A N -0.122 122.595 122.820 -0.171 0.000 1.841 481 A HA -0.068 4.252 4.320 0.000 0.000 0.214 481 A C 2.385 179.889 177.584 -0.134 0.000 1.195 481 A CA 2.303 54.270 52.037 -0.116 0.000 0.611 481 A CB -1.158 17.787 19.000 -0.092 0.000 0.835 481 A HN 0.750 nan 8.150 nan 0.000 0.443 482 T N -3.259 111.186 114.554 -0.181 0.000 3.065 482 T HA 0.184 4.534 4.350 0.000 0.000 0.252 482 T C 0.274 174.844 174.700 -0.216 0.000 1.099 482 T CA 0.740 62.743 62.100 -0.162 0.000 1.063 482 T CB -0.333 68.451 68.868 -0.140 0.000 0.948 482 T HN 0.568 nan 8.240 nan 0.000 0.506 483 E N 1.306 121.277 120.200 -0.382 0.000 2.320 483 E HA -0.128 4.222 4.350 0.000 0.000 0.234 483 E C -0.889 175.450 176.600 -0.435 0.000 1.183 483 E CA 0.417 56.514 56.400 -0.505 0.000 0.713 483 E CB -0.935 28.681 29.700 -0.141 0.000 1.226 483 E HN 0.661 nan 8.360 nan 0.000 0.382 484 E N -0.365 119.504 120.200 -0.552 0.000 2.356 484 E HA 0.329 4.679 4.350 0.000 0.000 0.275 484 E C -0.612 175.796 176.600 -0.319 0.000 0.904 484 E CA -0.711 55.533 56.400 -0.261 0.000 0.757 484 E CB 1.004 30.643 29.700 -0.102 0.000 1.232 484 E HN 0.044 nan 8.360 nan 0.000 0.442 485 Y N 0.215 120.499 120.300 -0.027 0.000 2.295 485 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 485 Y C 1.345 177.247 175.900 0.003 0.000 1.311 485 Y CA 0.880 58.960 58.100 -0.034 0.000 1.430 485 Y CB 1.244 39.742 38.460 0.062 0.000 1.339 485 Y HN 0.700 nan 8.280 nan 0.000 0.552 486 G N 0.284 109.183 108.800 0.165 0.000 2.345 486 G HA2 -0.042 3.918 3.960 0.000 0.000 0.285 486 G HA3 -0.042 3.918 3.960 0.000 0.000 0.285 486 G C -1.868 173.139 174.900 0.178 0.000 1.297 486 G CA -1.168 44.059 45.100 0.210 0.000 0.875 486 G HN 0.564 nan 8.290 nan 0.000 0.506 487 N N 1.211 120.002 118.700 0.151 0.000 2.415 487 N HA 0.131 4.871 4.740 0.000 0.000 0.246 487 N C 1.803 177.346 175.510 0.055 0.000 1.078 487 N CA -0.554 52.569 53.050 0.122 0.000 0.942 487 N CB 0.674 39.223 38.487 0.103 0.000 1.140 487 N HN 0.414 nan 8.380 nan 0.000 0.501 488 M N 3.156 122.777 119.600 0.035 0.000 2.108 488 M HA -0.221 4.259 4.480 0.000 0.000 0.257 488 M C 1.634 177.940 176.300 0.011 0.000 1.071 488 M CA 1.325 56.628 55.300 0.006 0.000 1.093 488 M CB -0.551 32.051 32.600 0.003 0.000 1.345 488 M HN 0.567 nan 8.290 nan 0.000 0.403 489 I N 0.300 120.884 120.570 0.024 0.000 2.252 489 I HA -0.257 3.913 4.170 0.000 0.000 0.245 489 I C 1.906 178.033 176.117 0.016 0.000 1.102 489 I CA 1.443 62.755 61.300 0.019 0.000 1.385 489 I CB -1.430 36.584 38.000 0.024 0.000 1.064 489 I HN 0.250 nan 8.210 nan 0.000 0.414 490 D N 0.588 121.001 120.400 0.022 0.000 2.144 490 D HA -0.134 4.506 4.640 0.000 0.000 0.200 490 D C 2.176 178.481 176.300 0.009 0.000 0.978 490 D CA 1.089 55.099 54.000 0.018 0.000 0.833 490 D CB -0.162 40.654 40.800 0.027 0.000 0.961 490 D HN 0.318 nan 8.370 nan 0.000 0.470 491 M N -0.418 119.184 119.600 0.004 0.000 2.686 491 M HA 0.102 4.582 4.480 0.000 0.000 0.246 491 M C 1.050 177.340 176.300 -0.016 0.000 1.096 491 M CA 0.593 55.886 55.300 -0.011 0.000 1.076 491 M CB 0.202 32.786 32.600 -0.027 0.000 1.504 491 M HN 0.047 nan 8.290 nan 0.000 0.524 492 G N 1.982 110.778 108.800 -0.008 0.000 2.198 492 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 492 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 492 G C -0.013 174.880 174.900 -0.012 0.000 1.025 492 G CA -0.134 44.962 45.100 -0.008 0.000 0.769 492 G HN 0.541 nan 8.290 nan 0.000 0.507 493 I N 0.792 121.354 120.570 -0.014 0.000 2.412 493 I HA 0.513 4.683 4.170 0.000 0.000 0.279 493 I C 0.182 176.295 176.117 -0.006 0.000 1.063 493 I CA -0.844 60.446 61.300 -0.017 0.000 1.193 493 I CB 0.467 38.447 38.000 -0.032 0.000 1.370 493 I HN 0.216 nan 8.210 nan 0.000 0.479 494 L N 3.382 124.604 121.223 -0.001 0.000 2.409 494 L HA 0.784 5.124 4.340 0.000 0.000 0.255 494 L C -1.300 175.575 176.870 0.008 0.000 1.027 494 L CA -0.751 54.093 54.840 0.006 0.000 0.834 494 L CB 1.596 43.660 42.059 0.008 0.000 1.426 494 L HN 0.066 nan 8.230 nan 0.000 0.411 495 D N -0.632 119.776 120.400 0.012 0.000 2.601 495 D HA 0.477 5.117 4.640 0.000 0.000 0.230 495 D C -2.845 173.465 176.300 0.017 0.000 1.106 495 D CA -1.267 52.742 54.000 0.015 0.000 0.873 495 D CB 2.343 43.153 40.800 0.017 0.000 1.515 495 D HN 0.347 nan 8.370 nan 0.000 0.468 496 P HA 0.075 nan 4.420 nan 0.000 0.267 496 P C 0.852 178.164 177.300 0.021 0.000 1.205 496 P CA 0.081 63.194 63.100 0.021 0.000 0.765 496 P CB 0.551 32.267 31.700 0.026 0.000 0.828 497 T N 2.235 116.800 114.554 0.018 0.000 2.822 497 T HA -0.213 4.137 4.350 0.000 0.000 0.270 497 T C 1.582 176.292 174.700 0.018 0.000 1.064 497 T CA 1.273 63.383 62.100 0.017 0.000 1.131 497 T CB -0.275 68.602 68.868 0.014 0.000 0.858 497 T HN 0.495 nan 8.240 nan 0.000 0.483 498 K N 1.040 121.453 120.400 0.020 0.000 2.097 498 K HA -0.084 4.236 4.320 0.000 0.000 0.205 498 K C 2.435 179.054 176.600 0.032 0.000 1.050 498 K CA 1.350 57.651 56.287 0.023 0.000 0.938 498 K CB -0.232 32.283 32.500 0.025 0.000 0.718 498 K HN 0.373 nan 8.250 nan 0.000 0.442 499 V N -1.008 118.926 119.914 0.034 0.000 2.453 499 V HA -0.117 4.003 4.120 0.000 0.000 0.247 499 V C 1.726 177.845 176.094 0.042 0.000 1.048 499 V CA 2.118 64.443 62.300 0.042 0.000 1.049 499 V CB -0.646 31.198 31.823 0.035 0.000 0.672 499 V HN 0.226 nan 8.190 nan 0.000 0.457 500 T N 0.295 114.867 114.554 0.030 0.000 2.867 500 T HA -0.101 4.249 4.350 0.000 0.000 0.268 500 T C 1.946 176.660 174.700 0.024 0.000 1.057 500 T CA 1.965 64.081 62.100 0.027 0.000 1.136 500 T CB -0.311 68.569 68.868 0.021 0.000 0.874 500 T HN 0.613 nan 8.240 nan 0.000 0.466 501 R N 0.893 121.403 120.500 0.017 0.000 2.057 501 R HA -0.039 4.301 4.340 0.000 0.000 0.229 501 R C 2.581 178.876 176.300 -0.008 0.000 1.136 501 R CA 1.551 57.651 56.100 -0.000 0.000 0.952 501 R CB -0.324 29.972 30.300 -0.007 0.000 0.848 501 R HN 0.207 nan 8.270 nan 0.000 0.430 502 S N 0.818 116.530 115.700 0.021 0.000 2.370 502 S HA -0.166 4.304 4.470 0.000 0.000 0.226 502 S C 2.028 176.722 174.600 0.156 0.000 1.033 502 S CA 1.236 59.471 58.200 0.060 0.000 1.011 502 S CB -0.327 62.978 63.200 0.174 0.000 0.852 502 S HN 0.569 nan 8.310 nan 0.000 0.457 503 A N 1.673 124.570 122.820 0.128 0.000 1.865 503 A HA -0.080 4.240 4.320 0.000 0.000 0.217 503 A C 2.136 179.776 177.584 0.093 0.000 1.191 503 A CA 1.370 53.480 52.037 0.121 0.000 0.623 503 A CB -0.895 18.148 19.000 0.070 0.000 0.826 503 A HN 0.453 nan 8.150 nan 0.000 0.444 504 L N -0.725 120.526 121.223 0.046 0.000 2.017 504 L HA -0.259 4.081 4.340 0.000 0.000 0.208 504 L C 2.876 179.748 176.870 0.004 0.000 1.073 504 L CA 2.101 56.955 54.840 0.023 0.000 0.745 504 L CB -0.582 41.481 42.059 0.007 0.000 0.894 504 L HN 0.567 nan 8.230 nan 0.000 0.432 505 Q N -1.236 118.536 119.800 -0.047 0.000 2.020 505 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 505 Q C 2.070 178.006 176.000 -0.108 0.000 0.982 505 Q CA 1.884 57.612 55.803 -0.124 0.000 0.838 505 Q CB -0.293 28.302 28.738 -0.238 0.000 0.899 505 Q HN 0.457 nan 8.270 nan 0.000 0.423 506 Y N 0.475 120.777 120.300 0.003 0.000 2.181 506 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 506 Y C 2.443 178.345 175.900 0.003 0.000 1.146 506 Y CA 1.025 59.126 58.100 0.003 0.000 1.164 506 Y CB -0.776 37.684 38.460 0.001 0.000 0.982 506 Y HN 0.153 nan 8.280 nan 0.000 0.515 507 A N -0.014 122.902 122.820 0.159 0.000 1.908 507 A HA -0.172 4.148 4.320 0.000 0.000 0.218 507 A C 2.449 180.069 177.584 0.061 0.000 1.181 507 A CA 2.060 54.151 52.037 0.090 0.000 0.627 507 A CB -1.231 17.808 19.000 0.064 0.000 0.818 507 A HN 0.401 nan 8.150 nan 0.000 0.445 508 A N -1.029 121.816 122.820 0.043 0.000 2.014 508 A HA 0.007 4.327 4.320 0.000 0.000 0.218 508 A C 2.392 179.992 177.584 0.027 0.000 1.163 508 A CA 1.886 53.937 52.037 0.024 0.000 0.652 508 A CB -0.779 18.224 19.000 0.005 0.000 0.808 508 A HN 0.575 nan 8.150 nan 0.000 0.449 509 S N 0.028 115.752 115.700 0.041 0.000 2.344 509 S HA -0.168 4.302 4.470 0.000 0.000 0.217 509 S C 2.004 176.636 174.600 0.054 0.000 1.033 509 S CA 2.249 60.479 58.200 0.049 0.000 1.017 509 S CB -0.794 62.459 63.200 0.087 0.000 0.941 509 S HN 0.611 nan 8.310 nan 0.000 0.430 510 V N 2.150 122.105 119.914 0.068 0.000 2.343 510 V HA -0.051 4.069 4.120 0.000 0.000 0.247 510 V C 2.890 179.006 176.094 0.037 0.000 1.051 510 V CA 1.689 64.019 62.300 0.050 0.000 1.036 510 V CB -1.951 29.900 31.823 0.046 0.000 0.654 510 V HN 0.597 nan 8.190 nan 0.000 0.451 511 A N 1.366 124.207 122.820 0.035 0.000 1.948 511 A HA -0.089 4.231 4.320 0.000 0.000 0.220 511 A C 2.390 179.988 177.584 0.023 0.000 1.177 511 A CA 2.267 54.320 52.037 0.027 0.000 0.636 511 A CB -1.375 17.640 19.000 0.025 0.000 0.815 511 A HN 0.605 nan 8.150 nan 0.000 0.449 512 G N -0.349 108.465 108.800 0.023 0.000 2.394 512 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 512 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 512 G C 1.564 176.476 174.900 0.020 0.000 1.176 512 G CA 0.911 46.023 45.100 0.019 0.000 0.786 512 G HN 0.425 nan 8.290 nan 0.000 0.533 513 L N -0.289 120.948 121.223 0.024 0.000 1.989 513 L HA -0.110 4.230 4.340 0.000 0.000 0.211 513 L C 2.924 179.807 176.870 0.022 0.000 1.071 513 L CA 1.713 56.567 54.840 0.023 0.000 0.749 513 L CB -0.401 41.674 42.059 0.027 0.000 0.890 513 L HN 0.259 nan 8.230 nan 0.000 0.431 514 M N -0.173 119.441 119.600 0.023 0.000 2.108 514 M HA -0.238 4.242 4.480 0.000 0.000 0.261 514 M C 2.194 178.506 176.300 0.019 0.000 1.066 514 M CA 1.867 57.179 55.300 0.021 0.000 1.107 514 M CB -0.091 32.522 32.600 0.022 0.000 1.356 514 M HN 0.149 nan 8.290 nan 0.000 0.406 515 I N -0.436 120.145 120.570 0.018 0.000 2.614 515 I HA -0.173 3.997 4.170 0.000 0.000 0.258 515 I C 1.121 177.249 176.117 0.017 0.000 1.189 515 I CA 1.353 62.663 61.300 0.016 0.000 1.462 515 I CB -0.445 37.563 38.000 0.014 0.000 1.092 515 I HN 0.431 nan 8.210 nan 0.000 0.442 516 T N -3.006 111.559 114.554 0.018 0.000 3.275 516 T HA 0.222 4.572 4.350 0.000 0.000 0.265 516 T C 0.274 174.988 174.700 0.023 0.000 0.978 516 T CA -0.367 61.745 62.100 0.020 0.000 0.923 516 T CB -0.203 68.676 68.868 0.018 0.000 1.126 516 T HN -0.128 nan 8.240 nan 0.000 0.538 517 T N 1.837 116.405 114.554 0.023 0.000 2.770 517 T HA 0.360 4.710 4.350 0.000 0.000 0.283 517 T C 0.509 175.226 174.700 0.029 0.000 0.988 517 T CA -0.558 61.556 62.100 0.024 0.000 0.957 517 T CB 1.762 70.641 68.868 0.019 0.000 0.930 517 T HN 0.134 nan 8.240 nan 0.000 0.443 518 E N 0.754 120.980 120.200 0.044 0.000 2.473 518 E HA 0.160 4.510 4.350 0.000 0.000 0.204 518 E C 0.125 176.773 176.600 0.080 0.000 0.994 518 E CA 0.128 56.576 56.400 0.079 0.000 0.945 518 E CB 0.676 30.445 29.700 0.114 0.000 0.990 518 E HN 0.570 nan 8.360 nan 0.000 0.493 519 C N 0.587 119.882 119.300 -0.009 0.000 2.880 519 C HA 0.640 5.101 4.460 0.000 0.000 0.320 519 C C -1.330 173.574 174.990 -0.144 0.000 1.176 519 C CA -0.656 58.244 59.018 -0.197 0.000 1.390 519 C CB 0.457 28.060 27.740 -0.230 0.000 1.846 519 C HN 0.094 nan 8.230 nan 0.000 0.478 520 M N 5.251 124.747 119.600 -0.172 0.000 2.395 520 M HA 0.611 5.091 4.480 0.000 0.000 0.307 520 M C -1.077 175.270 176.300 0.077 0.000 1.091 520 M CA -0.623 54.691 55.300 0.023 0.000 0.919 520 M CB 2.066 34.787 32.600 0.202 0.000 1.662 520 M HN 0.373 nan 8.290 nan 0.000 0.440 521 V N 1.335 121.278 119.914 0.047 0.000 2.487 521 V HA 0.764 4.884 4.120 0.000 0.000 0.298 521 V C -0.337 175.726 176.094 -0.052 0.000 1.028 521 V CA -0.382 61.927 62.300 0.014 0.000 0.860 521 V CB 2.018 33.828 31.823 -0.021 0.000 0.991 521 V HN 0.962 nan 8.190 nan 0.000 0.427 522 T N 2.007 116.489 114.554 -0.121 0.000 2.821 522 T HA 0.396 4.746 4.350 0.000 0.000 0.306 522 T C -1.367 173.234 174.700 -0.166 0.000 1.313 522 T CA -0.555 61.413 62.100 -0.220 0.000 1.012 522 T CB 1.881 70.461 68.868 -0.481 0.000 1.298 522 T HN 0.637 nan 8.240 nan 0.000 0.502 523 D N 1.732 122.048 120.400 -0.139 0.000 2.382 523 D HA 0.326 4.966 4.640 0.000 0.000 0.240 523 D C 0.302 176.541 176.300 -0.101 0.000 1.146 523 D CA 0.094 54.038 54.000 -0.092 0.000 0.897 523 D CB 0.490 41.246 40.800 -0.073 0.000 1.197 523 D HN 0.399 nan 8.370 nan 0.000 0.432 524 L N 2.947 124.137 121.223 -0.055 0.000 2.452 524 L HA 0.244 4.584 4.340 0.000 0.000 0.267 524 L C -1.305 175.541 176.870 -0.041 0.000 1.188 524 L CA -1.293 53.525 54.840 -0.037 0.000 0.821 524 L CB 0.224 42.279 42.059 -0.007 0.000 1.102 524 L HN 0.366 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 63.083 63.100 -0.028 0.000 0.800 525 P CB 0.000 31.689 31.700 -0.018 0.000 0.726