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_F 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 1.523 124.341 122.820 -0.002 0.000 2.587 3 A HA 0.465 4.785 4.320 0.000 0.000 0.235 3 A C 0.361 177.945 177.584 0.000 0.000 1.044 3 A CA 0.602 52.641 52.037 0.004 0.000 0.754 3 A CB -0.172 18.833 19.000 0.008 0.000 0.968 3 A HN 0.624 nan 8.150 nan 0.000 0.509 4 K N 1.173 121.578 120.400 0.008 0.000 2.211 4 K HA 0.457 4.777 4.320 0.000 0.000 0.237 4 K C -1.063 175.556 176.600 0.030 0.000 1.002 4 K CA -0.684 55.606 56.287 0.005 0.000 0.885 4 K CB 1.351 33.855 32.500 0.007 0.000 1.136 4 K HN 0.734 nan 8.250 nan 0.000 0.448 5 D N 0.951 121.377 120.400 0.043 0.000 2.408 5 D HA 0.335 4.975 4.640 0.000 0.000 0.243 5 D C -1.358 175.074 176.300 0.221 0.000 1.075 5 D CA -0.566 53.515 54.000 0.135 0.000 0.832 5 D CB 1.316 42.210 40.800 0.156 0.000 1.162 5 D HN 0.045 nan 8.370 nan 0.000 0.515 6 V N 4.269 124.268 119.914 0.142 0.000 2.495 6 V HA 0.484 4.604 4.120 0.000 0.000 0.298 6 V C 0.143 176.124 176.094 -0.189 0.000 1.031 6 V CA -0.754 61.535 62.300 -0.019 0.000 0.871 6 V CB 1.882 33.651 31.823 -0.091 0.000 0.988 6 V HN 0.376 nan 8.190 nan 0.000 0.432 7 K N 3.528 123.681 120.400 -0.411 0.000 2.318 7 K HA 0.760 5.080 4.320 0.000 0.000 0.249 7 K C -1.635 174.593 176.600 -0.621 0.000 0.942 7 K CA -0.502 55.490 56.287 -0.492 0.000 0.808 7 K CB 2.467 34.524 32.500 -0.738 0.000 1.189 7 K HN 0.453 nan 8.250 nan 0.000 0.428 8 F N -0.159 119.731 119.950 -0.100 0.000 2.593 8 F HA 0.430 4.957 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 -0.062 57.903 58.000 -0.058 0.000 0.940 8 F CB 1.707 40.685 39.000 -0.036 0.000 1.268 8 F HN 0.816 nan 8.300 nan 0.000 0.475 9 G N 1.805 110.696 108.800 0.151 0.000 2.627 9 G HA2 -0.425 3.535 3.960 0.000 0.000 0.312 9 G HA3 -0.425 3.535 3.960 0.000 0.000 0.312 9 G C 0.911 175.822 174.900 0.019 0.000 1.299 9 G CA 0.945 46.088 45.100 0.071 0.000 0.989 9 G HN 0.828 nan 8.290 nan 0.000 0.547 10 N N 0.550 119.257 118.700 0.011 0.000 2.272 10 N HA -0.090 4.650 4.740 0.000 0.000 0.185 10 N C 1.582 177.074 175.510 -0.030 0.000 1.014 10 N CA 1.184 54.230 53.050 -0.007 0.000 0.870 10 N CB -0.159 38.326 38.487 -0.004 0.000 0.975 10 N HN 0.515 nan 8.380 nan 0.000 0.433 11 D N 0.744 121.119 120.400 -0.042 0.000 2.097 11 D HA -0.058 4.582 4.640 0.000 0.000 0.195 11 D C 1.939 178.146 176.300 -0.155 0.000 0.989 11 D CA 0.979 54.923 54.000 -0.093 0.000 0.827 11 D CB -0.252 40.485 40.800 -0.106 0.000 0.966 11 D HN 0.252 nan 8.370 nan 0.000 0.456 12 A N 0.223 122.946 122.820 -0.162 0.000 2.015 12 A HA 0.073 4.393 4.320 0.000 0.000 0.219 12 A C 2.260 179.796 177.584 -0.080 0.000 1.163 12 A CA 1.801 53.729 52.037 -0.182 0.000 0.646 12 A CB -0.907 18.002 19.000 -0.151 0.000 0.806 12 A HN 0.293 nan 8.150 nan 0.000 0.448 13 G N 0.215 108.985 108.800 -0.050 0.000 2.453 13 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 13 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 13 G C 1.665 176.554 174.900 -0.018 0.000 1.201 13 G CA 2.076 47.163 45.100 -0.021 0.000 0.784 13 G HN 0.988 nan 8.290 nan 0.000 0.545 14 V N -1.008 118.890 119.914 -0.026 0.000 2.469 14 V HA -0.101 4.019 4.120 0.000 0.000 0.251 14 V C 2.508 178.597 176.094 -0.009 0.000 1.064 14 V CA 2.240 64.530 62.300 -0.016 0.000 1.066 14 V CB -0.513 31.299 31.823 -0.020 0.000 0.667 14 V HN 0.087 nan 8.190 nan 0.000 0.461 15 K N 0.268 120.654 120.400 -0.022 0.000 2.002 15 K HA 0.013 4.333 4.320 0.000 0.000 0.209 15 K C 2.266 178.893 176.600 0.045 0.000 1.048 15 K CA 2.191 58.488 56.287 0.017 0.000 0.930 15 K CB -0.576 31.927 32.500 0.005 0.000 0.714 15 K HN 0.556 nan 8.250 nan 0.000 0.438 16 M N 0.353 119.974 119.600 0.036 0.000 2.117 16 M HA -0.162 4.318 4.480 0.000 0.000 0.262 16 M C 2.216 178.532 176.300 0.027 0.000 1.065 16 M CA 1.033 56.357 55.300 0.040 0.000 1.114 16 M CB -0.391 32.229 32.600 0.032 0.000 1.361 16 M HN 0.006 nan 8.290 nan 0.000 0.408 17 L N 0.775 122.009 121.223 0.017 0.000 2.042 17 L HA -0.184 4.156 4.340 0.000 0.000 0.210 17 L C 2.459 179.339 176.870 0.016 0.000 1.076 17 L CA 1.903 56.751 54.840 0.014 0.000 0.749 17 L CB -0.556 41.508 42.059 0.009 0.000 0.893 17 L HN 0.175 nan 8.230 nan 0.000 0.432 18 R N -0.927 119.584 120.500 0.018 0.000 2.075 18 R HA -0.064 4.276 4.340 0.000 0.000 0.232 18 R C 2.182 178.495 176.300 0.021 0.000 1.126 18 R CA 1.144 57.255 56.100 0.019 0.000 0.963 18 R CB -0.951 29.362 30.300 0.022 0.000 0.858 18 R HN 0.551 nan 8.270 nan 0.000 0.435 19 G N 0.461 109.277 108.800 0.028 0.000 2.422 19 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 19 G HA3 -0.167 3.793 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 0.403 45.518 45.100 0.025 0.000 0.775 19 G HN 0.109 nan 8.290 nan 0.000 0.545 20 V N 1.338 121.262 119.914 0.017 0.000 2.379 20 V HA -0.132 3.988 4.120 0.000 0.000 0.245 20 V C 2.581 178.681 176.094 0.011 0.000 1.044 20 V CA 1.580 63.888 62.300 0.014 0.000 1.036 20 V CB -0.372 31.460 31.823 0.015 0.000 0.664 20 V HN 0.293 nan 8.190 nan 0.000 0.453 21 N N 0.287 118.994 118.700 0.011 0.000 2.223 21 N HA -0.120 4.620 4.740 0.000 0.000 0.185 21 N C 1.753 177.267 175.510 0.007 0.000 1.016 21 N CA 1.271 54.326 53.050 0.009 0.000 0.863 21 N CB -0.329 38.163 38.487 0.009 0.000 0.983 21 N HN 0.355 nan 8.380 nan 0.000 0.429 22 V N 1.399 121.318 119.914 0.008 0.000 2.307 22 V HA -0.168 3.952 4.120 0.000 0.000 0.245 22 V C 2.389 178.486 176.094 0.004 0.000 1.045 22 V CA 1.024 63.328 62.300 0.006 0.000 1.024 22 V CB -0.590 31.237 31.823 0.007 0.000 0.651 22 V HN 0.184 nan 8.190 nan 0.000 0.449 23 L N 1.076 122.302 121.223 0.004 0.000 1.989 23 L HA -0.118 4.223 4.340 0.000 0.000 0.211 23 L C 2.438 179.308 176.870 0.001 0.000 1.071 23 L CA 2.620 57.461 54.840 0.001 0.000 0.749 23 L CB -1.014 41.046 42.059 0.001 0.000 0.890 23 L HN 0.207 nan 8.230 nan 0.000 0.431 24 A N -0.823 121.999 122.820 0.004 0.000 1.902 24 A HA -0.206 4.114 4.320 0.000 0.000 0.217 24 A C 1.983 179.569 177.584 0.003 0.000 1.181 24 A CA 1.835 53.874 52.037 0.004 0.000 0.623 24 A CB -0.941 18.063 19.000 0.006 0.000 0.818 24 A HN 0.575 nan 8.150 nan 0.000 0.443 25 D N 0.107 120.509 120.400 0.003 0.000 2.144 25 D HA -0.024 4.616 4.640 0.000 0.000 0.199 25 D C 2.171 178.472 176.300 0.002 0.000 0.984 25 D CA 1.423 55.424 54.000 0.003 0.000 0.834 25 D CB -0.383 40.419 40.800 0.003 0.000 0.955 25 D HN 0.435 nan 8.370 nan 0.000 0.465 26 A N 0.439 123.259 122.820 0.001 0.000 1.873 26 A HA -0.105 4.215 4.320 0.000 0.000 0.215 26 A C 2.501 180.085 177.584 -0.001 0.000 1.186 26 A CA 1.105 53.142 52.037 0.000 0.000 0.616 26 A CB -0.712 18.288 19.000 -0.001 0.000 0.823 26 A HN 0.137 nan 8.150 nan 0.000 0.442 27 V N 1.484 121.398 119.914 -0.001 0.000 2.358 27 V HA -0.251 3.869 4.120 0.000 0.000 0.246 27 V C 2.536 178.630 176.094 -0.000 0.000 1.047 27 V CA 2.260 64.559 62.300 -0.002 0.000 1.035 27 V CB -0.744 31.077 31.823 -0.003 0.000 0.658 27 V HN 0.846 nan 8.190 nan 0.000 0.452 28 K N 1.409 121.810 120.400 0.001 0.000 2.442 28 K HA -0.090 4.230 4.320 0.000 0.000 0.198 28 K C 1.825 178.427 176.600 0.002 0.000 1.042 28 K CA 1.620 57.908 56.287 0.002 0.000 0.958 28 K CB -0.585 31.917 32.500 0.003 0.000 0.766 28 K HN 0.493 nan 8.250 nan 0.000 0.474 29 V N 0.051 119.966 119.914 0.001 0.000 2.759 29 V HA -0.165 3.955 4.120 0.000 0.000 0.256 29 V C 2.213 178.308 176.094 0.002 0.000 1.080 29 V CA 1.863 64.164 62.300 0.001 0.000 1.101 29 V CB -1.209 30.615 31.823 0.001 0.000 0.698 29 V HN 0.542 nan 8.190 nan 0.000 0.477 30 T N -2.307 112.247 114.554 0.001 0.000 3.129 30 T HA 0.236 4.586 4.350 0.000 0.000 0.251 30 T C 0.525 175.226 174.700 0.002 0.000 1.117 30 T CA -0.096 62.004 62.100 0.001 0.000 1.034 30 T CB -0.336 68.532 68.868 0.000 0.000 0.968 30 T HN 0.354 nan 8.240 nan 0.000 0.526 31 L N 2.419 123.644 121.223 0.003 0.000 2.416 31 L HA 0.549 4.889 4.340 0.000 0.000 0.272 31 L C 0.855 177.728 176.870 0.006 0.000 1.161 31 L CA 1.620 56.463 54.840 0.005 0.000 0.845 31 L CB -0.261 41.802 42.059 0.005 0.000 1.119 31 L HN 0.684 nan 8.230 nan 0.000 0.464 32 G N 4.228 113.032 108.800 0.006 0.000 2.707 32 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 32 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 32 G C -2.039 172.862 174.900 0.002 0.000 1.315 32 G CA -0.325 44.780 45.100 0.007 0.000 0.832 32 G HN 0.565 nan 8.290 nan 0.000 0.573 33 P HA 0.005 nan 4.420 nan 0.000 0.222 33 P C 0.897 178.193 177.300 -0.006 0.000 1.147 33 P CA 1.186 64.280 63.100 -0.009 0.000 0.790 33 P CB 0.082 31.768 31.700 -0.023 0.000 0.780 34 K N 0.422 120.823 120.400 0.001 0.000 2.675 34 K HA 0.326 4.646 4.320 0.000 0.000 0.213 34 K C 0.859 177.462 176.600 0.005 0.000 1.074 34 K CA -0.269 56.020 56.287 0.004 0.000 1.172 34 K CB -0.291 32.215 32.500 0.010 0.000 0.927 34 K HN 0.031 nan 8.250 nan 0.000 0.471 35 G N 1.045 109.847 108.800 0.003 0.000 2.432 35 G HA2 0.103 4.063 3.960 0.000 0.000 0.239 35 G HA3 0.103 4.063 3.960 0.000 0.000 0.239 35 G C -0.066 174.835 174.900 0.002 0.000 1.291 35 G CA -0.502 44.600 45.100 0.003 0.000 0.863 35 G HN 0.080 nan 8.290 nan 0.000 0.560 36 R N 1.052 121.553 120.500 0.002 0.000 2.546 36 R HA 0.266 4.606 4.340 0.000 0.000 0.266 36 R C 0.393 176.693 176.300 0.001 0.000 1.086 36 R CA -0.816 55.285 56.100 0.002 0.000 1.160 36 R CB 0.276 30.577 30.300 0.002 0.000 1.138 36 R HN 0.564 nan 8.270 nan 0.000 0.567 37 N N -0.217 118.484 118.700 0.001 0.000 2.483 37 N HA 0.268 5.008 4.740 0.000 0.000 0.269 37 N C -0.736 174.774 175.510 0.001 0.000 1.209 37 N CA -0.259 52.792 53.050 0.001 0.000 0.969 37 N CB 1.395 39.883 38.487 0.001 0.000 1.173 37 N HN 0.055 nan 8.380 nan 0.000 0.475 38 V N 1.544 121.458 119.914 0.001 0.000 2.577 38 V HA 0.229 4.349 4.120 0.000 0.000 0.303 38 V C -0.256 175.839 176.094 0.001 0.000 1.042 38 V CA -0.806 61.494 62.300 0.001 0.000 0.872 38 V CB 2.069 33.891 31.823 -0.001 0.000 0.998 38 V HN 0.300 nan 8.190 nan 0.000 0.423 39 V N 6.574 126.489 119.914 0.002 0.000 2.383 39 V HA 0.454 4.574 4.120 0.000 0.000 0.275 39 V C -0.168 175.928 176.094 0.003 0.000 1.036 39 V CA -0.372 61.930 62.300 0.004 0.000 0.889 39 V CB 1.263 33.089 31.823 0.005 0.000 0.985 39 V HN 0.620 nan 8.190 nan 0.000 0.459 40 L N 3.997 125.222 121.223 0.004 0.000 2.294 40 L HA 0.492 4.832 4.340 0.000 0.000 0.283 40 L C 0.056 176.931 176.870 0.009 0.000 1.015 40 L CA -0.587 54.255 54.840 0.003 0.000 0.831 40 L CB 1.395 43.453 42.059 -0.002 0.000 1.217 40 L HN 0.505 nan 8.230 nan 0.000 0.420 41 D N 3.825 124.231 120.400 0.010 0.000 2.423 41 D HA 0.152 4.792 4.640 0.000 0.000 0.238 41 D C -0.478 175.836 176.300 0.024 0.000 1.142 41 D CA 0.415 54.425 54.000 0.016 0.000 0.884 41 D CB 0.849 41.657 40.800 0.013 0.000 1.199 41 D HN 0.223 nan 8.370 nan 0.000 0.438 42 K N 0.863 121.287 120.400 0.040 0.000 2.501 42 K HA 0.194 4.515 4.320 0.000 0.000 0.252 42 K C 0.581 177.229 176.600 0.079 0.000 0.934 42 K CA -0.587 55.740 56.287 0.066 0.000 0.797 42 K CB 1.617 34.176 32.500 0.099 0.000 1.270 42 K HN 0.330 nan 8.250 nan 0.000 0.431 43 S N 0.780 116.534 115.700 0.090 0.000 2.436 43 S HA -0.061 4.409 4.470 0.000 0.000 0.228 43 S C 1.632 176.296 174.600 0.107 0.000 1.014 43 S CA 0.220 58.466 58.200 0.078 0.000 0.950 43 S CB -0.336 62.904 63.200 0.066 0.000 0.784 43 S HN 0.553 nan 8.310 nan 0.000 0.504 44 F N 3.265 123.209 119.950 -0.010 0.000 2.373 44 F HA 0.245 4.772 4.527 0.000 0.000 0.300 44 F C 1.374 177.168 175.800 -0.008 0.000 1.080 44 F CA 0.688 58.682 58.000 -0.010 0.000 1.417 44 F CB -0.363 38.630 39.000 -0.012 0.000 1.070 44 F HN 0.463 nan 8.300 nan 0.000 0.546 45 G N -1.066 107.758 108.800 0.039 0.000 2.520 45 G HA2 0.357 4.317 3.960 0.000 0.000 0.067 45 G HA3 0.357 4.317 3.960 0.000 0.000 0.067 45 G C -1.058 173.853 174.900 0.019 0.000 0.977 45 G CA -0.312 44.769 45.100 -0.031 0.000 1.152 45 G HN 0.393 nan 8.290 nan 0.000 0.479 46 A N 1.229 124.067 122.820 0.029 0.000 2.316 46 A HA 0.794 5.114 4.320 0.000 0.000 0.284 46 A C -2.002 175.607 177.584 0.042 0.000 1.115 46 A CA -0.771 51.282 52.037 0.027 0.000 0.812 46 A CB -0.121 18.890 19.000 0.019 0.000 1.064 46 A HN 0.413 nan 8.150 nan 0.000 0.489 47 P HA 0.203 nan 4.420 nan 0.000 0.270 47 P C -0.069 177.247 177.300 0.027 0.000 1.227 47 P CA 0.132 63.248 63.100 0.028 0.000 0.788 47 P CB 0.314 32.024 31.700 0.017 0.000 0.926 48 T N -1.226 113.341 114.554 0.021 0.000 2.771 48 T HA 0.632 4.982 4.350 0.000 0.000 0.281 48 T C -0.025 174.681 174.700 0.009 0.000 0.982 48 T CA -0.735 61.374 62.100 0.016 0.000 0.978 48 T CB 0.087 68.962 68.868 0.011 0.000 0.930 48 T HN 0.142 nan 8.240 nan 0.000 0.447 49 I N 3.148 123.723 120.570 0.008 0.000 2.315 49 I HA 0.470 4.640 4.170 0.000 0.000 0.291 49 I C 0.592 176.710 176.117 0.003 0.000 1.006 49 I CA -0.443 60.860 61.300 0.005 0.000 1.265 49 I CB 1.518 39.521 38.000 0.005 0.000 1.387 49 I HN 0.728 nan 8.210 nan 0.000 0.475 50 T N 4.645 119.199 114.554 0.001 0.000 2.864 50 T HA 0.427 4.777 4.350 0.000 0.000 0.299 50 T C 0.077 174.777 174.700 -0.001 0.000 1.166 50 T CA -0.557 61.542 62.100 -0.001 0.000 1.007 50 T CB 1.753 70.620 68.868 -0.003 0.000 1.219 50 T HN 0.662 nan 8.240 nan 0.000 0.506 51 K N 0.817 121.216 120.400 -0.001 0.000 2.483 51 K HA 0.175 4.495 4.320 0.000 0.000 0.206 51 K C -0.576 176.023 176.600 -0.002 0.000 1.086 51 K CA -0.335 55.951 56.287 -0.001 0.000 1.052 51 K CB 0.631 33.131 32.500 -0.001 0.000 0.904 51 K HN 0.414 nan 8.250 nan 0.000 0.557 52 D N 0.987 121.385 120.400 -0.003 0.000 2.402 52 D HA 0.061 4.701 4.640 0.000 0.000 0.235 52 D C 1.110 177.406 176.300 -0.006 0.000 1.226 52 D CA 0.029 54.026 54.000 -0.004 0.000 0.918 52 D CB 1.115 41.911 40.800 -0.005 0.000 1.043 52 D HN 0.283 nan 8.370 nan 0.000 0.506 53 G N 2.647 111.444 108.800 -0.005 0.000 2.485 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.221 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.221 53 G C 1.580 176.474 174.900 -0.010 0.000 1.115 53 G CA 0.490 45.586 45.100 -0.006 0.000 0.751 53 G HN 0.486 nan 8.290 nan 0.000 0.567 54 V N 0.804 120.711 119.914 -0.012 0.000 2.427 54 V HA -0.150 3.970 4.120 0.000 0.000 0.248 54 V C 3.058 179.140 176.094 -0.019 0.000 1.051 54 V CA 2.122 64.411 62.300 -0.017 0.000 1.048 54 V CB -0.233 31.579 31.823 -0.018 0.000 0.666 54 V HN 0.380 nan 8.190 nan 0.000 0.456 55 S N -0.083 115.607 115.700 -0.017 0.000 2.368 55 S HA -0.156 4.314 4.470 0.000 0.000 0.224 55 S C 2.027 176.616 174.600 -0.018 0.000 1.029 55 S CA 1.449 59.637 58.200 -0.019 0.000 0.988 55 S CB -0.191 62.999 63.200 -0.017 0.000 0.838 55 S HN 0.390 nan 8.310 nan 0.000 0.462 56 V N 2.318 122.224 119.914 -0.014 0.000 2.255 56 V HA -0.231 3.889 4.120 0.000 0.000 0.247 56 V C 2.728 178.814 176.094 -0.013 0.000 1.051 56 V CA 1.772 64.066 62.300 -0.011 0.000 1.018 56 V CB -1.352 30.467 31.823 -0.008 0.000 0.641 56 V HN 0.545 nan 8.190 nan 0.000 0.445 57 A N 0.078 122.890 122.820 -0.014 0.000 1.917 57 A HA -0.310 4.010 4.320 0.000 0.000 0.219 57 A C 2.404 179.976 177.584 -0.019 0.000 1.182 57 A CA 2.286 54.314 52.037 -0.016 0.000 0.633 57 A CB -0.683 18.306 19.000 -0.018 0.000 0.819 57 A HN 0.504 nan 8.150 nan 0.000 0.448 58 R N -0.478 120.008 120.500 -0.023 0.000 2.159 58 R HA -0.149 4.191 4.340 0.000 0.000 0.237 58 R C 1.184 177.468 176.300 -0.028 0.000 1.131 58 R CA 1.596 57.679 56.100 -0.029 0.000 0.982 58 R CB -0.081 30.199 30.300 -0.034 0.000 0.868 58 R HN 0.486 nan 8.270 nan 0.000 0.453 59 E N 0.126 120.312 120.200 -0.022 0.000 2.474 59 E HA 0.024 4.374 4.350 0.000 0.000 0.194 59 E C 0.062 176.653 176.600 -0.016 0.000 1.041 59 E CA 0.074 56.462 56.400 -0.020 0.000 0.874 59 E CB 0.379 30.070 29.700 -0.016 0.000 0.914 59 E HN 0.256 nan 8.360 nan 0.000 0.498 60 I N 2.319 122.880 120.570 -0.014 0.000 2.421 60 I HA 0.130 4.300 4.170 0.000 0.000 0.291 60 I C 0.340 176.450 176.117 -0.012 0.000 1.089 60 I CA 0.236 61.530 61.300 -0.011 0.000 1.354 60 I CB -0.033 37.962 38.000 -0.008 0.000 1.413 60 I HN -0.040 nan 8.210 nan 0.000 0.513 61 E N 7.426 127.619 120.200 -0.011 0.000 2.290 61 E HA 0.537 4.887 4.350 0.000 0.000 0.274 61 E C -1.650 174.945 176.600 -0.009 0.000 0.889 61 E CA -0.626 55.767 56.400 -0.012 0.000 0.760 61 E CB 1.972 31.663 29.700 -0.015 0.000 1.206 61 E HN 0.459 nan 8.360 nan 0.000 0.419 62 L N 3.420 124.637 121.223 -0.009 0.000 2.352 62 L HA 0.374 4.714 4.340 0.000 0.000 0.269 62 L C 1.449 178.313 176.870 -0.010 0.000 1.034 62 L CA -0.530 54.307 54.840 -0.005 0.000 0.806 62 L CB 1.495 43.556 42.059 0.003 0.000 1.244 62 L HN 0.784 nan 8.230 nan 0.000 0.447 63 E N 0.560 120.757 120.200 -0.005 0.000 2.028 63 E HA -0.160 4.191 4.350 0.000 0.000 0.190 63 E C 0.472 177.064 176.600 -0.013 0.000 0.984 63 E CA 0.447 56.841 56.400 -0.009 0.000 0.800 63 E CB 0.268 29.967 29.700 -0.002 0.000 0.758 63 E HN 0.649 nan 8.360 nan 0.000 0.448 64 D N 0.742 121.144 120.400 0.004 0.000 2.434 64 D HA -0.075 4.565 4.640 0.000 0.000 0.252 64 D C 0.727 177.012 176.300 -0.026 0.000 1.185 64 D CA 0.052 54.061 54.000 0.015 0.000 0.886 64 D CB 0.926 41.764 40.800 0.063 0.000 1.148 64 D HN 0.033 nan 8.370 nan 0.000 0.483 65 K N 3.765 124.096 120.400 -0.115 0.000 2.063 65 K HA -0.172 4.148 4.320 0.000 0.000 0.208 65 K C 1.952 178.389 176.600 -0.271 0.000 1.048 65 K CA 1.193 57.332 56.287 -0.246 0.000 0.928 65 K CB -0.434 31.817 32.500 -0.416 0.000 0.713 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 F N 1.873 121.810 119.950 -0.021 0.000 2.084 66 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 66 F C 2.451 178.239 175.800 -0.019 0.000 1.111 66 F CA 1.179 59.164 58.000 -0.025 0.000 1.224 66 F CB -0.643 38.340 39.000 -0.028 0.000 0.991 66 F HN 0.111 nan 8.300 nan 0.000 0.471 67 E N -0.022 120.277 120.200 0.166 0.000 2.118 67 E HA -0.258 4.092 4.350 0.000 0.000 0.195 67 E C 2.046 178.674 176.600 0.045 0.000 0.992 67 E CA 1.175 57.628 56.400 0.088 0.000 0.804 67 E CB -0.478 29.262 29.700 0.066 0.000 0.741 67 E HN 0.437 nan 8.360 nan 0.000 0.458 68 N N 0.499 119.210 118.700 0.019 0.000 2.223 68 N HA -0.148 4.592 4.740 0.000 0.000 0.185 68 N C 1.859 177.366 175.510 -0.004 0.000 1.016 68 N CA 0.780 53.827 53.050 -0.004 0.000 0.863 68 N CB 0.045 38.516 38.487 -0.027 0.000 0.983 68 N HN 0.185 nan 8.380 nan 0.000 0.429 69 M N 0.017 119.617 119.600 -0.001 0.000 2.132 69 M HA -0.052 4.429 4.480 0.000 0.000 0.263 69 M C 2.311 178.624 176.300 0.022 0.000 1.065 69 M CA 1.458 56.760 55.300 0.004 0.000 1.122 69 M CB -0.426 32.182 32.600 0.013 0.000 1.365 69 M HN 0.189 nan 8.290 nan 0.000 0.411 70 G N 0.031 108.855 108.800 0.038 0.000 2.446 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 70 G C 1.593 176.505 174.900 0.019 0.000 1.168 70 G CA 1.051 46.170 45.100 0.033 0.000 0.771 70 G HN 0.536 nan 8.290 nan 0.000 0.551 71 A N 0.023 122.852 122.820 0.015 0.000 1.898 71 A HA -0.031 4.289 4.320 0.000 0.000 0.216 71 A C 2.398 179.982 177.584 0.001 0.000 1.181 71 A CA 1.846 53.887 52.037 0.007 0.000 0.620 71 A CB -0.308 18.694 19.000 0.004 0.000 0.819 71 A HN 0.313 nan 8.150 nan 0.000 0.442 72 Q N -0.723 119.076 119.800 -0.002 0.000 2.224 72 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 72 Q C 2.031 178.029 176.000 -0.005 0.000 0.970 72 Q CA 1.272 57.071 55.803 -0.007 0.000 0.865 72 Q CB -0.496 28.236 28.738 -0.011 0.000 0.922 72 Q HN 0.771 nan 8.270 nan 0.000 0.445 73 M N -0.358 119.244 119.600 0.002 0.000 2.064 73 M HA -0.147 4.333 4.480 0.000 0.000 0.260 73 M C 2.258 178.560 176.300 0.004 0.000 1.073 73 M CA 1.220 56.524 55.300 0.006 0.000 1.124 73 M CB -0.332 32.276 32.600 0.014 0.000 1.326 73 M HN -0.053 nan 8.290 nan 0.000 0.410 74 V N 0.647 120.565 119.914 0.006 0.000 2.332 74 V HA -0.310 3.810 4.120 0.000 0.000 0.248 74 V C 2.150 178.238 176.094 -0.010 0.000 1.055 74 V CA 1.861 64.164 62.300 0.005 0.000 1.038 74 V CB -0.807 31.022 31.823 0.009 0.000 0.651 74 V HN 0.446 nan 8.190 nan 0.000 0.450 75 K N -0.370 120.022 120.400 -0.014 0.000 2.057 75 K HA -0.211 4.109 4.320 0.000 0.000 0.207 75 K C 2.302 178.878 176.600 -0.041 0.000 1.049 75 K CA 1.571 57.843 56.287 -0.025 0.000 0.931 75 K CB -0.199 32.289 32.500 -0.021 0.000 0.714 75 K HN 0.493 nan 8.250 nan 0.000 0.440 76 E N 0.710 120.889 120.200 -0.035 0.000 2.051 76 E HA -0.165 4.185 4.350 0.000 0.000 0.192 76 E C 1.997 178.547 176.600 -0.083 0.000 0.991 76 E CA 1.244 57.617 56.400 -0.046 0.000 0.799 76 E CB 0.192 29.876 29.700 -0.025 0.000 0.748 76 E HN 0.050 nan 8.360 nan 0.000 0.449 77 V N 1.288 121.162 119.914 -0.066 0.000 2.270 77 V HA -0.222 3.898 4.120 0.000 0.000 0.245 77 V C 2.532 178.494 176.094 -0.220 0.000 1.043 77 V CA 1.736 63.975 62.300 -0.102 0.000 1.014 77 V CB -0.878 30.958 31.823 0.021 0.000 0.645 77 V HN 0.353 nan 8.190 nan 0.000 0.447 78 A N 0.854 123.606 122.820 -0.113 0.000 2.024 78 A HA -0.233 4.088 4.320 0.000 0.000 0.220 78 A C 2.520 180.002 177.584 -0.169 0.000 1.164 78 A CA 2.281 54.254 52.037 -0.107 0.000 0.643 78 A CB -0.730 18.246 19.000 -0.040 0.000 0.806 78 A HN 0.711 nan 8.150 nan 0.000 0.451 79 S N -0.291 115.308 115.700 -0.168 0.000 2.423 79 S HA -0.125 4.345 4.470 0.000 0.000 0.231 79 S C 1.731 176.192 174.600 -0.232 0.000 1.014 79 S CA 1.307 59.415 58.200 -0.153 0.000 0.965 79 S CB -0.316 62.820 63.200 -0.106 0.000 0.785 79 S HN 0.622 nan 8.310 nan 0.000 0.495 80 K N 1.377 121.531 120.400 -0.410 0.000 2.148 80 K HA 0.126 4.446 4.320 0.000 0.000 0.204 80 K C 2.476 178.734 176.600 -0.570 0.000 1.050 80 K CA 1.004 56.947 56.287 -0.573 0.000 0.942 80 K CB -0.472 31.471 32.500 -0.929 0.000 0.724 80 K HN 0.512 nan 8.250 nan 0.000 0.446 81 A N 1.795 124.287 122.820 -0.547 0.000 1.858 81 A HA -0.228 4.092 4.320 0.000 0.000 0.216 81 A C 1.900 179.461 177.584 -0.037 0.000 1.190 81 A CA 1.923 53.909 52.037 -0.086 0.000 0.617 81 A CB -0.710 18.316 19.000 0.045 0.000 0.827 81 A HN 0.256 nan 8.150 nan 0.000 0.443 82 N N 0.105 118.758 118.700 -0.078 0.000 2.104 82 N HA -0.143 4.597 4.740 0.000 0.000 0.190 82 N C 1.289 176.753 175.510 -0.076 0.000 1.024 82 N CA 1.636 54.651 53.050 -0.060 0.000 0.853 82 N CB -0.201 38.249 38.487 -0.062 0.000 1.008 82 N HN 0.429 nan 8.380 nan 0.000 0.424 83 D N -0.179 120.164 120.400 -0.095 0.000 2.097 83 D HA -0.113 4.527 4.640 0.000 0.000 0.195 83 D C 1.774 178.036 176.300 -0.064 0.000 0.989 83 D CA 1.275 55.220 54.000 -0.092 0.000 0.827 83 D CB -0.409 40.334 40.800 -0.095 0.000 0.966 83 D HN 0.340 nan 8.370 nan 0.000 0.456 84 A N 0.769 123.579 122.820 -0.016 0.000 1.841 84 A HA 0.088 4.409 4.320 0.000 0.000 0.214 84 A C 2.124 179.722 177.584 0.024 0.000 1.195 84 A CA 2.153 54.215 52.037 0.042 0.000 0.611 84 A CB -0.461 18.638 19.000 0.165 0.000 0.835 84 A HN 0.240 nan 8.150 nan 0.000 0.443 85 A N -2.565 120.273 122.820 0.031 0.000 2.348 85 A HA 0.454 4.774 4.320 0.000 0.000 0.224 85 A C 1.654 179.236 177.584 -0.003 0.000 1.227 85 A CA 1.102 53.153 52.037 0.023 0.000 0.885 85 A CB -0.503 18.524 19.000 0.046 0.000 0.933 85 A HN 1.952 nan 8.150 nan 0.000 0.506 86 G N -1.044 107.729 108.800 -0.045 0.000 2.143 86 G HA2 -0.156 3.805 3.960 0.000 0.000 0.249 86 G HA3 -0.156 3.805 3.960 0.000 0.000 0.249 86 G C -0.167 174.720 174.900 -0.020 0.000 0.981 86 G CA 0.562 45.616 45.100 -0.077 0.000 0.665 86 G HN 0.846 nan 8.290 nan 0.000 0.528 87 D N -3.425 116.971 120.400 -0.007 0.000 2.808 87 D HA 0.567 5.208 4.640 0.000 0.000 0.294 87 D C 0.884 177.191 176.300 0.013 0.000 1.278 87 D CA 1.568 55.571 54.000 0.006 0.000 0.756 87 D CB 0.145 40.957 40.800 0.020 0.000 1.271 87 D HN 1.378 nan 8.370 nan 0.000 0.425 88 G N -0.595 108.213 108.800 0.015 0.000 2.253 88 G HA2 -0.262 3.699 3.960 0.000 0.000 0.209 88 G HA3 -0.262 3.699 3.960 0.000 0.000 0.209 88 G C 1.176 176.086 174.900 0.017 0.000 0.997 88 G CA 0.838 45.954 45.100 0.026 0.000 0.640 88 G HN 0.577 nan 8.290 nan 0.000 0.496 89 T N 1.366 115.918 114.554 -0.004 0.000 2.635 89 T HA -0.138 4.212 4.350 0.000 0.000 0.267 89 T C 2.497 177.194 174.700 -0.005 0.000 1.040 89 T CA 2.571 64.660 62.100 -0.018 0.000 1.156 89 T CB -0.540 68.308 68.868 -0.033 0.000 0.863 89 T HN 0.451 nan 8.240 nan 0.000 0.430 90 T N 1.730 116.283 114.554 -0.001 0.000 2.821 90 T HA -0.092 4.258 4.350 0.000 0.000 0.267 90 T C 2.281 176.986 174.700 0.009 0.000 1.046 90 T CA 1.623 63.725 62.100 0.002 0.000 1.139 90 T CB -0.622 68.247 68.868 0.002 0.000 0.871 90 T HN 0.470 nan 8.240 nan 0.000 0.454 91 T N 2.117 116.680 114.554 0.014 0.000 2.777 91 T HA 0.008 4.358 4.350 0.000 0.000 0.266 91 T C 2.445 177.161 174.700 0.026 0.000 1.040 91 T CA 1.032 63.144 62.100 0.020 0.000 1.141 91 T CB -0.555 68.327 68.868 0.024 0.000 0.868 91 T HN 0.418 nan 8.240 nan 0.000 0.444 92 A N 1.630 124.470 122.820 0.033 0.000 1.908 92 A HA -0.145 4.176 4.320 0.000 0.000 0.218 92 A C 2.565 180.169 177.584 0.032 0.000 1.181 92 A CA 2.093 54.157 52.037 0.046 0.000 0.627 92 A CB -1.314 17.718 19.000 0.054 0.000 0.818 92 A HN 0.481 nan 8.150 nan 0.000 0.445 93 T N -0.430 114.135 114.554 0.018 0.000 2.737 93 T HA -0.092 4.258 4.350 0.000 0.000 0.265 93 T C 1.900 176.608 174.700 0.014 0.000 1.038 93 T CA 1.500 63.608 62.100 0.013 0.000 1.144 93 T CB -0.424 68.446 68.868 0.004 0.000 0.866 93 T HN 0.164 nan 8.240 nan 0.000 0.434 94 V N 1.631 121.554 119.914 0.014 0.000 2.295 94 V HA -0.137 3.983 4.120 0.000 0.000 0.246 94 V C 2.497 178.599 176.094 0.015 0.000 1.049 94 V CA 1.517 63.824 62.300 0.012 0.000 1.024 94 V CB -0.752 31.078 31.823 0.011 0.000 0.648 94 V HN 0.411 nan 8.190 nan 0.000 0.447 95 L N 0.046 121.280 121.223 0.020 0.000 1.994 95 L HA -0.172 4.168 4.340 0.000 0.000 0.208 95 L C 2.809 179.692 176.870 0.022 0.000 1.071 95 L CA 1.703 56.556 54.840 0.022 0.000 0.745 95 L CB -0.932 41.144 42.059 0.028 0.000 0.892 95 L HN 0.352 nan 8.230 nan 0.000 0.431 96 A N -0.319 122.518 122.820 0.027 0.000 1.873 96 A HA -0.351 3.969 4.320 0.000 0.000 0.218 96 A C 2.273 179.869 177.584 0.020 0.000 1.193 96 A CA 2.316 54.369 52.037 0.027 0.000 0.629 96 A CB -0.835 18.183 19.000 0.030 0.000 0.826 96 A HN 0.553 nan 8.150 nan 0.000 0.447 97 Q N -0.635 119.175 119.800 0.017 0.000 2.096 97 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 97 Q C 2.171 178.178 176.000 0.012 0.000 0.982 97 Q CA 1.943 57.754 55.803 0.013 0.000 0.850 97 Q CB -0.382 28.363 28.738 0.011 0.000 0.901 97 Q HN 0.616 nan 8.270 nan 0.000 0.422 98 A N 0.833 123.660 122.820 0.012 0.000 1.858 98 A HA -0.160 4.160 4.320 0.000 0.000 0.216 98 A C 2.019 179.610 177.584 0.011 0.000 1.190 98 A CA 1.501 53.545 52.037 0.010 0.000 0.617 98 A CB -0.699 18.307 19.000 0.010 0.000 0.827 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 I N -0.405 120.173 120.570 0.014 0.000 2.226 99 I HA -0.248 3.922 4.170 0.000 0.000 0.245 99 I C 2.296 178.421 176.117 0.013 0.000 1.100 99 I CA 1.328 62.636 61.300 0.013 0.000 1.374 99 I CB -0.374 37.636 38.000 0.016 0.000 1.057 99 I HN 0.291 nan 8.210 nan 0.000 0.413 100 I N 0.327 120.905 120.570 0.014 0.000 2.226 100 I HA -0.254 3.916 4.170 0.000 0.000 0.245 100 I C 2.558 178.682 176.117 0.011 0.000 1.100 100 I CA 1.440 62.748 61.300 0.014 0.000 1.374 100 I CB -0.554 37.456 38.000 0.015 0.000 1.057 100 I HN 0.230 nan 8.210 nan 0.000 0.413 101 T N 0.201 114.761 114.554 0.010 0.000 2.674 101 T HA -0.155 4.195 4.350 0.000 0.000 0.265 101 T C 1.812 176.516 174.700 0.007 0.000 1.039 101 T CA 1.298 63.403 62.100 0.008 0.000 1.150 101 T CB -0.143 68.729 68.868 0.007 0.000 0.864 101 T HN 0.288 nan 8.240 nan 0.000 0.427 102 E N 0.531 120.736 120.200 0.007 0.000 2.158 102 E HA 0.054 4.404 4.350 0.000 0.000 0.191 102 E C 2.516 179.120 176.600 0.007 0.000 0.982 102 E CA 0.735 57.139 56.400 0.006 0.000 0.823 102 E CB -0.709 28.994 29.700 0.006 0.000 0.766 102 E HN 0.548 nan 8.360 nan 0.000 0.468 103 G N 1.799 110.603 108.800 0.008 0.000 2.433 103 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 103 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 103 G C 1.714 176.619 174.900 0.008 0.000 1.186 103 G CA 0.592 45.697 45.100 0.008 0.000 0.779 103 G HN 0.181 nan 8.290 nan 0.000 0.543 104 L N 0.051 121.279 121.223 0.008 0.000 2.131 104 L HA -0.082 4.258 4.340 0.000 0.000 0.210 104 L C 2.932 179.805 176.870 0.005 0.000 1.092 104 L CA 1.188 56.032 54.840 0.007 0.000 0.759 104 L CB -0.334 41.729 42.059 0.006 0.000 0.903 104 L HN 0.224 nan 8.230 nan 0.000 0.435 105 K N 0.269 120.672 120.400 0.005 0.000 2.057 105 K HA -0.132 4.188 4.320 0.000 0.000 0.207 105 K C 2.308 178.911 176.600 0.004 0.000 1.049 105 K CA 1.390 57.679 56.287 0.004 0.000 0.931 105 K CB -0.265 32.237 32.500 0.004 0.000 0.714 105 K HN 0.281 nan 8.250 nan 0.000 0.440 106 A N 1.091 123.914 122.820 0.004 0.000 1.898 106 A HA -0.112 4.208 4.320 0.000 0.000 0.216 106 A C 2.400 179.987 177.584 0.005 0.000 1.181 106 A CA 1.305 53.344 52.037 0.004 0.000 0.620 106 A CB -0.700 18.303 19.000 0.005 0.000 0.819 106 A HN 0.061 nan 8.150 nan 0.000 0.442 107 V N -0.038 119.879 119.914 0.006 0.000 2.287 107 V HA -0.292 3.828 4.120 0.000 0.000 0.248 107 V C 3.022 179.119 176.094 0.005 0.000 1.053 107 V CA 2.093 64.397 62.300 0.006 0.000 1.027 107 V CB -1.157 30.671 31.823 0.008 0.000 0.646 107 V HN 0.613 nan 8.190 nan 0.000 0.447 108 A N -0.427 122.396 122.820 0.004 0.000 2.121 108 A HA 0.045 4.365 4.320 0.000 0.000 0.218 108 A C 2.169 179.754 177.584 0.002 0.000 1.154 108 A CA 1.550 53.588 52.037 0.003 0.000 0.679 108 A CB -0.493 18.508 19.000 0.001 0.000 0.795 108 A HN 0.603 nan 8.150 nan 0.000 0.458 109 A N -1.849 120.972 122.820 0.002 0.000 2.238 109 A HA 0.421 4.741 4.320 0.000 0.000 0.208 109 A C 1.688 179.273 177.584 0.002 0.000 1.177 109 A CA 1.151 53.189 52.037 0.002 0.000 0.804 109 A CB -0.747 18.254 19.000 0.002 0.000 0.823 109 A HN 1.778 nan 8.150 nan 0.000 0.482 110 G N -1.761 107.041 108.800 0.002 0.000 2.159 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 110 G C 0.159 175.061 174.900 0.003 0.000 0.986 110 G CA 0.180 45.281 45.100 0.002 0.000 0.651 110 G HN 0.364 nan 8.290 nan 0.000 0.523 111 M N 0.763 120.366 119.600 0.004 0.000 2.241 111 M HA 0.249 4.730 4.480 0.000 0.000 0.335 111 M C 0.731 177.035 176.300 0.005 0.000 1.122 111 M CA -0.537 54.766 55.300 0.004 0.000 1.164 111 M CB 0.478 33.080 32.600 0.004 0.000 1.459 111 M HN 0.167 nan 8.290 nan 0.000 0.461 112 N N 2.813 121.516 118.700 0.005 0.000 2.431 112 N HA 0.078 4.818 4.740 0.000 0.000 0.265 112 N C -2.134 173.381 175.510 0.007 0.000 1.184 112 N CA -1.257 51.797 53.050 0.006 0.000 0.943 112 N CB 1.056 39.546 38.487 0.005 0.000 1.080 112 N HN 0.281 nan 8.380 nan 0.000 0.477 113 P HA -0.153 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 1.480 64.587 63.100 0.011 0.000 0.858 113 P CB 0.219 31.927 31.700 0.014 0.000 0.789 114 M N -1.221 118.385 119.600 0.010 0.000 2.175 114 M HA -0.112 4.368 4.480 0.000 0.000 0.264 114 M C 1.493 177.798 176.300 0.007 0.000 1.063 114 M CA 1.592 56.897 55.300 0.009 0.000 1.119 114 M CB -1.705 30.900 32.600 0.009 0.000 1.377 114 M HN -0.031 nan 8.290 nan 0.000 0.415 115 D N 0.351 120.755 120.400 0.006 0.000 2.103 115 D HA -0.069 4.571 4.640 0.000 0.000 0.199 115 D C 2.156 178.459 176.300 0.005 0.000 0.978 115 D CA 0.844 54.847 54.000 0.005 0.000 0.829 115 D CB -0.136 40.667 40.800 0.005 0.000 0.981 115 D HN 0.120 nan 8.370 nan 0.000 0.464 116 L N 1.431 122.658 121.223 0.006 0.000 2.043 116 L HA -0.189 4.151 4.340 0.000 0.000 0.212 116 L C 2.248 179.122 176.870 0.007 0.000 1.075 116 L CA 1.618 56.462 54.840 0.006 0.000 0.752 116 L CB -0.748 41.315 42.059 0.007 0.000 0.891 116 L HN 0.029 nan 8.230 nan 0.000 0.432 117 K N -0.749 119.656 120.400 0.007 0.000 2.097 117 K HA -0.196 4.124 4.320 0.000 0.000 0.205 117 K C 2.354 178.957 176.600 0.005 0.000 1.050 117 K CA 1.117 57.408 56.287 0.007 0.000 0.938 117 K CB -0.013 32.492 32.500 0.009 0.000 0.718 117 K HN 0.133 nan 8.250 nan 0.000 0.442 118 R N -0.082 120.421 120.500 0.005 0.000 2.081 118 R HA -0.096 4.244 4.340 0.000 0.000 0.235 118 R C 2.295 178.596 176.300 0.002 0.000 1.131 118 R CA 1.720 57.822 56.100 0.003 0.000 0.960 118 R CB -0.541 29.761 30.300 0.003 0.000 0.856 118 R HN 0.388 nan 8.270 nan 0.000 0.436 119 G N 0.886 109.688 108.800 0.003 0.000 2.421 119 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 119 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 119 G C 1.451 176.352 174.900 0.003 0.000 1.171 119 G CA 0.943 46.045 45.100 0.003 0.000 0.775 119 G HN 0.268 nan 8.290 nan 0.000 0.543 120 I N 1.047 121.619 120.570 0.004 0.000 2.208 120 I HA -0.168 4.002 4.170 0.000 0.000 0.245 120 I C 2.272 178.389 176.117 0.001 0.000 1.097 120 I CA 1.318 62.620 61.300 0.004 0.000 1.363 120 I CB -0.169 37.834 38.000 0.006 0.000 1.051 120 I HN 0.062 nan 8.210 nan 0.000 0.413 121 D N 0.582 120.982 120.400 -0.000 0.000 2.144 121 D HA -0.195 4.446 4.640 0.000 0.000 0.199 121 D C 2.061 178.357 176.300 -0.006 0.000 0.984 121 D CA 1.087 55.084 54.000 -0.005 0.000 0.834 121 D CB -0.172 40.626 40.800 -0.004 0.000 0.955 121 D HN 0.299 nan 8.370 nan 0.000 0.465 122 K N 0.689 121.087 120.400 -0.003 0.000 2.001 122 K HA -0.070 4.250 4.320 0.000 0.000 0.208 122 K C 2.075 178.674 176.600 -0.002 0.000 1.048 122 K CA 1.205 57.490 56.287 -0.003 0.000 0.932 122 K CB -0.085 32.415 32.500 -0.001 0.000 0.715 122 K HN -0.002 nan 8.250 nan 0.000 0.437 123 A N 0.776 123.596 122.820 -0.001 0.000 1.948 123 A HA -0.153 4.167 4.320 0.000 0.000 0.220 123 A C 2.224 179.807 177.584 -0.001 0.000 1.177 123 A CA 1.910 53.947 52.037 0.001 0.000 0.636 123 A CB -0.730 18.271 19.000 0.003 0.000 0.815 123 A HN 0.217 nan 8.150 nan 0.000 0.449 124 V N -0.602 119.309 119.914 -0.004 0.000 2.427 124 V HA -0.193 3.927 4.120 0.000 0.000 0.248 124 V C 2.703 178.789 176.094 -0.013 0.000 1.051 124 V CA 2.335 64.629 62.300 -0.009 0.000 1.048 124 V CB -1.157 30.658 31.823 -0.014 0.000 0.666 124 V HN 0.618 nan 8.190 nan 0.000 0.456 125 T N 0.264 114.811 114.554 -0.012 0.000 2.674 125 T HA -0.167 4.183 4.350 0.000 0.000 0.265 125 T C 1.967 176.662 174.700 -0.008 0.000 1.039 125 T CA 1.817 63.910 62.100 -0.013 0.000 1.150 125 T CB -0.243 68.618 68.868 -0.011 0.000 0.864 125 T HN 0.295 nan 8.240 nan 0.000 0.427 126 V N 1.854 121.766 119.914 -0.004 0.000 2.295 126 V HA -0.154 3.966 4.120 0.000 0.000 0.246 126 V C 2.923 179.018 176.094 0.000 0.000 1.049 126 V CA 1.653 63.953 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 0.527 nan 8.190 nan 0.000 0.447 127 A N -0.063 122.757 122.820 0.000 0.000 1.908 127 A HA -0.179 4.141 4.320 0.000 0.000 0.218 127 A C 2.385 179.969 177.584 0.001 0.000 1.181 127 A CA 2.178 54.216 52.037 0.003 0.000 0.627 127 A CB -0.754 18.247 19.000 0.003 0.000 0.818 127 A HN 0.355 nan 8.150 nan 0.000 0.445 128 V N 0.065 119.976 119.914 -0.005 0.000 2.490 128 V HA -0.262 3.858 4.120 0.000 0.000 0.250 128 V C 2.350 178.442 176.094 -0.003 0.000 1.061 128 V CA 2.220 64.515 62.300 -0.007 0.000 1.064 128 V CB -0.845 30.968 31.823 -0.017 0.000 0.670 128 V HN 0.651 nan 8.190 nan 0.000 0.461 129 E N -0.339 119.859 120.200 -0.002 0.000 2.047 129 E HA -0.195 4.155 4.350 0.000 0.000 0.191 129 E C 2.335 178.937 176.600 0.004 0.000 0.987 129 E CA 1.164 57.564 56.400 0.000 0.000 0.799 129 E CB -0.137 29.563 29.700 0.000 0.000 0.752 129 E HN 0.565 nan 8.360 nan 0.000 0.449 130 E N 0.832 121.036 120.200 0.006 0.000 2.085 130 E HA -0.179 4.171 4.350 0.000 0.000 0.194 130 E C 2.305 178.912 176.600 0.011 0.000 0.994 130 E CA 0.785 57.191 56.400 0.009 0.000 0.801 130 E CB -0.215 29.491 29.700 0.011 0.000 0.743 130 E HN 0.316 nan 8.360 nan 0.000 0.453 131 L N 0.611 121.840 121.223 0.010 0.000 2.083 131 L HA -0.195 4.145 4.340 0.000 0.000 0.209 131 L C 2.650 179.527 176.870 0.011 0.000 1.083 131 L CA 1.212 56.059 54.840 0.012 0.000 0.752 131 L CB -0.326 41.739 42.059 0.009 0.000 0.899 131 L HN 0.069 nan 8.230 nan 0.000 0.433 132 K N -0.113 120.292 120.400 0.008 0.000 2.103 132 K HA -0.181 4.139 4.320 0.000 0.000 0.207 132 K C 2.118 178.724 176.600 0.009 0.000 1.048 132 K CA 1.384 57.676 56.287 0.008 0.000 0.930 132 K CB -0.094 32.409 32.500 0.005 0.000 0.716 132 K HN 0.310 nan 8.250 nan 0.000 0.444 133 A N 0.496 123.323 122.820 0.010 0.000 1.929 133 A HA -0.099 4.221 4.320 0.000 0.000 0.216 133 A C 1.966 179.559 177.584 0.014 0.000 1.176 133 A CA 0.987 53.031 52.037 0.011 0.000 0.628 133 A CB -0.410 18.596 19.000 0.011 0.000 0.816 133 A HN 0.324 nan 8.150 nan 0.000 0.444 134 L N -0.174 121.059 121.223 0.016 0.000 2.376 134 L HA 0.070 4.410 4.340 0.000 0.000 0.219 134 L C 1.421 178.303 176.870 0.020 0.000 1.133 134 L CA 0.790 55.643 54.840 0.021 0.000 0.816 134 L CB -0.276 41.797 42.059 0.024 0.000 0.933 134 L HN 0.293 nan 8.230 nan 0.000 0.449 135 S N -1.051 114.659 115.700 0.017 0.000 2.568 135 S HA 0.195 4.665 4.470 0.000 0.000 0.282 135 S C -0.216 174.393 174.600 0.015 0.000 1.338 135 S CA -0.537 57.673 58.200 0.016 0.000 1.045 135 S CB 0.501 63.709 63.200 0.014 0.000 0.873 135 S HN 0.030 nan 8.310 nan 0.000 0.516 136 V N 7.658 127.581 119.914 0.015 0.000 2.448 136 V HA 0.451 4.571 4.120 0.000 0.000 0.295 136 V C -1.828 174.273 176.094 0.013 0.000 1.025 136 V CA -1.741 60.567 62.300 0.014 0.000 0.859 136 V CB 1.582 33.414 31.823 0.015 0.000 0.988 136 V HN 0.830 nan 8.190 nan 0.000 0.431 137 P HA 0.080 nan 4.420 nan 0.000 0.270 137 P C -0.528 176.778 177.300 0.010 0.000 1.223 137 P CA -0.137 62.969 63.100 0.010 0.000 0.785 137 P CB 0.949 32.655 31.700 0.009 0.000 0.923 138 C N 2.468 121.774 119.300 0.009 0.000 3.164 138 C HA 0.434 4.894 4.460 0.000 0.000 0.250 138 C C 1.266 176.261 174.990 0.008 0.000 1.151 138 C CA 0.322 59.345 59.018 0.008 0.000 1.449 138 C CB -1.208 26.538 27.740 0.009 0.000 1.825 138 C HN 0.663 nan 8.230 nan 0.000 0.478 139 S N 1.739 117.443 115.700 0.006 0.000 2.891 139 S HA 0.179 4.649 4.470 0.000 0.000 0.247 139 S C 0.286 174.888 174.600 0.004 0.000 1.063 139 S CA 0.297 58.500 58.200 0.006 0.000 0.857 139 S CB -0.533 62.671 63.200 0.006 0.000 0.800 139 S HN 0.857 nan 8.310 nan 0.000 0.540 140 D N 2.248 122.651 120.400 0.004 0.000 2.423 140 D HA 0.127 4.767 4.640 0.000 0.000 0.238 140 D C 0.393 176.694 176.300 0.002 0.000 1.142 140 D CA 0.131 54.133 54.000 0.003 0.000 0.884 140 D CB 0.900 41.702 40.800 0.003 0.000 1.199 140 D HN 0.181 nan 8.370 nan 0.000 0.438 141 S N 1.369 117.070 115.700 0.001 0.000 2.440 141 S HA -0.180 4.290 4.470 0.000 0.000 0.240 141 S C 1.513 176.112 174.600 -0.001 0.000 1.014 141 S CA 1.142 59.342 58.200 -0.001 0.000 0.980 141 S CB -0.092 63.107 63.200 -0.002 0.000 0.775 141 S HN 0.438 nan 8.310 nan 0.000 0.499 142 K N 2.048 122.448 120.400 -0.000 0.000 2.025 142 K HA 0.169 4.489 4.320 0.000 0.000 0.207 142 K C 2.255 178.856 176.600 0.000 0.000 1.049 142 K CA 1.227 57.514 56.287 0.000 0.000 0.933 142 K CB -0.848 31.653 32.500 0.001 0.000 0.714 142 K HN 0.294 nan 8.250 nan 0.000 0.438 143 A N 0.954 123.775 122.820 0.002 0.000 1.877 143 A HA -0.125 4.195 4.320 0.000 0.000 0.216 143 A C 2.242 179.827 177.584 0.002 0.000 1.186 143 A CA 1.462 53.501 52.037 0.003 0.000 0.620 143 A CB -0.770 18.233 19.000 0.004 0.000 0.822 143 A HN 0.210 nan 8.150 nan 0.000 0.443 144 I N -0.176 120.394 120.570 0.001 0.000 2.194 144 I HA -0.353 3.817 4.170 0.000 0.000 0.246 144 I C 2.955 179.070 176.117 -0.003 0.000 1.093 144 I CA 1.298 62.598 61.300 -0.000 0.000 1.355 144 I CB -0.377 37.622 38.000 -0.001 0.000 1.046 144 I HN 0.395 nan 8.210 nan 0.000 0.413 145 A N 0.033 122.850 122.820 -0.003 0.000 1.898 145 A HA -0.223 4.097 4.320 0.000 0.000 0.216 145 A C 2.246 179.827 177.584 -0.005 0.000 1.181 145 A CA 1.318 53.352 52.037 -0.005 0.000 0.620 145 A CB -0.555 18.442 19.000 -0.005 0.000 0.819 145 A HN 0.461 nan 8.150 nan 0.000 0.442 146 Q N -0.381 119.417 119.800 -0.002 0.000 2.061 146 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 146 Q C 2.160 178.159 176.000 -0.002 0.000 0.984 146 Q CA 1.815 57.617 55.803 -0.002 0.000 0.846 146 Q CB -0.410 28.328 28.738 0.000 0.000 0.902 146 Q HN 0.505 nan 8.270 nan 0.000 0.421 147 V N 0.442 120.356 119.914 -0.000 0.000 2.343 147 V HA -0.199 3.921 4.120 0.000 0.000 0.247 147 V C 2.259 178.351 176.094 -0.002 0.000 1.051 147 V CA 1.944 64.245 62.300 0.001 0.000 1.036 147 V CB -1.265 30.561 31.823 0.004 0.000 0.654 147 V HN 0.533 nan 8.190 nan 0.000 0.451 148 G N 0.437 109.234 108.800 -0.005 0.000 2.446 148 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 148 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 148 G C 1.839 176.732 174.900 -0.011 0.000 1.168 148 G CA 1.948 47.041 45.100 -0.011 0.000 0.771 148 G HN 0.570 nan 8.290 nan 0.000 0.551 149 T N -0.452 114.096 114.554 -0.009 0.000 2.821 149 T HA 0.023 4.373 4.350 0.000 0.000 0.267 149 T C 2.406 177.101 174.700 -0.009 0.000 1.046 149 T CA 1.066 63.161 62.100 -0.010 0.000 1.139 149 T CB -0.291 68.572 68.868 -0.009 0.000 0.871 149 T HN 0.245 nan 8.240 nan 0.000 0.454 150 I N 1.649 122.215 120.570 -0.007 0.000 2.151 150 I HA -0.196 3.974 4.170 0.000 0.000 0.243 150 I C 2.902 179.015 176.117 -0.005 0.000 1.080 150 I CA 1.618 62.914 61.300 -0.006 0.000 1.339 150 I CB -0.491 37.507 38.000 -0.004 0.000 1.039 150 I HN 0.326 nan 8.210 nan 0.000 0.409 151 S N 0.657 116.355 115.700 -0.004 0.000 2.402 151 S HA -0.032 4.438 4.470 0.000 0.000 0.229 151 S C 1.719 176.316 174.600 -0.006 0.000 1.021 151 S CA 1.060 59.259 58.200 -0.002 0.000 0.974 151 S CB -0.205 62.995 63.200 0.000 0.000 0.800 151 S HN 0.518 nan 8.310 nan 0.000 0.484 152 A N 1.542 124.356 122.820 -0.010 0.000 2.412 152 A HA 0.284 4.604 4.320 0.000 0.000 0.253 152 A C 0.661 178.239 177.584 -0.011 0.000 1.334 152 A CA -0.317 51.712 52.037 -0.012 0.000 0.929 152 A CB -0.650 18.340 19.000 -0.016 0.000 0.983 152 A HN 0.374 nan 8.150 nan 0.000 0.508 153 N N 0.095 118.789 118.700 -0.009 0.000 2.738 153 N HA -0.193 4.547 4.740 0.000 0.000 0.249 153 N C 0.057 175.560 175.510 -0.011 0.000 1.047 153 N CA 1.119 54.163 53.050 -0.010 0.000 0.707 153 N CB -1.598 36.883 38.487 -0.010 0.000 0.937 153 N HN 0.585 nan 8.380 nan 0.000 0.545 154 S N -1.183 114.510 115.700 -0.010 0.000 3.748 154 S HA -0.210 4.260 4.470 0.000 0.000 0.329 154 S C -0.372 174.222 174.600 -0.010 0.000 1.104 154 S CA 0.876 59.070 58.200 -0.010 0.000 0.954 154 S CB -0.826 62.367 63.200 -0.011 0.000 0.910 154 S HN 0.678 nan 8.310 nan 0.000 0.494 155 D N 1.406 121.799 120.400 -0.010 0.000 2.411 155 D HA 0.345 4.985 4.640 0.000 0.000 0.225 155 D C 1.172 177.465 176.300 -0.011 0.000 1.156 155 D CA -0.349 53.644 54.000 -0.011 0.000 0.874 155 D CB 0.891 41.684 40.800 -0.012 0.000 1.034 155 D HN 0.552 nan 8.370 nan 0.000 0.502 156 E N 1.616 121.810 120.200 -0.009 0.000 2.160 156 E HA -0.220 4.130 4.350 0.000 0.000 0.195 156 E C 1.190 177.784 176.600 -0.010 0.000 0.991 156 E CA 1.705 58.099 56.400 -0.009 0.000 0.810 156 E CB -0.365 29.331 29.700 -0.007 0.000 0.742 156 E HN 0.334 nan 8.360 nan 0.000 0.466 157 T N 0.271 114.819 114.554 -0.011 0.000 2.777 157 T HA -0.097 4.253 4.350 0.000 0.000 0.266 157 T C 1.974 176.666 174.700 -0.014 0.000 1.040 157 T CA 1.368 63.461 62.100 -0.012 0.000 1.141 157 T CB -0.411 68.450 68.868 -0.011 0.000 0.868 157 T HN 0.069 nan 8.240 nan 0.000 0.444 158 V N 1.602 121.507 119.914 -0.016 0.000 2.343 158 V HA -0.088 4.032 4.120 0.000 0.000 0.247 158 V C 2.916 178.998 176.094 -0.020 0.000 1.051 158 V CA 1.947 64.234 62.300 -0.021 0.000 1.036 158 V CB -1.423 30.386 31.823 -0.022 0.000 0.654 158 V HN 0.604 nan 8.190 nan 0.000 0.451 159 G N -0.346 108.444 108.800 -0.016 0.000 2.440 159 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 159 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 159 G C 1.673 176.565 174.900 -0.013 0.000 1.154 159 G CA 1.040 46.132 45.100 -0.014 0.000 0.767 159 G HN 0.463 nan 8.290 nan 0.000 0.552 160 K N -0.225 120.168 120.400 -0.012 0.000 2.009 160 K HA 0.037 4.357 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 0.247 nan 8.250 nan 0.000 0.440 161 L N 0.891 122.104 121.223 -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 1.014 55.843 54.840 -0.019 0.000 0.755 161 L CB -0.562 41.483 42.059 -0.023 0.000 0.889 161 L HN 0.216 nan 8.230 nan 0.000 0.432 162 I N 0.206 120.762 120.570 -0.024 0.000 2.099 162 I HA -0.308 3.862 4.170 0.000 0.000 0.239 162 I C 2.884 178.990 176.117 -0.018 0.000 1.066 162 I CA 1.873 63.157 61.300 -0.026 0.000 1.324 162 I CB -1.818 36.166 38.000 -0.027 0.000 1.037 162 I HN 0.228 nan 8.210 nan 0.000 0.401 163 A N 0.421 123.233 122.820 -0.014 0.000 1.908 163 A HA -0.237 4.083 4.320 0.000 0.000 0.218 163 A C 2.282 179.860 177.584 -0.009 0.000 1.181 163 A CA 1.919 53.950 52.037 -0.009 0.000 0.627 163 A CB -0.729 18.266 19.000 -0.008 0.000 0.818 163 A HN 0.544 nan 8.150 nan 0.000 0.445 164 E N -0.433 119.761 120.200 -0.010 0.000 2.051 164 E HA -0.093 4.257 4.350 0.000 0.000 0.192 164 E C 2.398 178.992 176.600 -0.010 0.000 0.991 164 E CA 0.939 57.334 56.400 -0.009 0.000 0.799 164 E CB -0.310 29.384 29.700 -0.010 0.000 0.748 164 E HN 0.620 nan 8.360 nan 0.000 0.449 165 A N 1.134 123.946 122.820 -0.013 0.000 1.877 165 A HA -0.214 4.106 4.320 0.000 0.000 0.216 165 A C 2.165 179.743 177.584 -0.010 0.000 1.186 165 A CA 1.492 53.521 52.037 -0.013 0.000 0.620 165 A CB -0.505 18.484 19.000 -0.019 0.000 0.822 165 A HN 0.172 nan 8.150 nan 0.000 0.443 166 M N -0.889 118.705 119.600 -0.010 0.000 2.159 166 M HA -0.186 4.294 4.480 0.000 0.000 0.263 166 M C 1.886 178.184 176.300 -0.004 0.000 1.063 166 M CA 2.177 57.473 55.300 -0.006 0.000 1.110 166 M CB -0.276 32.321 32.600 -0.005 0.000 1.374 166 M HN 0.644 nan 8.290 nan 0.000 0.411 167 D N -0.110 120.287 120.400 -0.005 0.000 2.144 167 D HA -0.186 4.454 4.640 0.000 0.000 0.200 167 D C 1.850 178.148 176.300 -0.003 0.000 0.978 167 D CA 1.193 55.191 54.000 -0.003 0.000 0.833 167 D CB 0.067 40.864 40.800 -0.004 0.000 0.961 167 D HN 0.141 nan 8.370 nan 0.000 0.470 168 K N -0.874 119.523 120.400 -0.005 0.000 2.486 168 K HA 0.077 4.397 4.320 0.000 0.000 0.194 168 K C 0.703 177.301 176.600 -0.004 0.000 1.033 168 K CA 0.295 56.579 56.287 -0.004 0.000 1.004 168 K CB 0.462 32.959 32.500 -0.006 0.000 0.798 168 K HN 0.095 nan 8.250 nan 0.000 0.495 169 V N -0.731 119.181 119.914 -0.003 0.000 3.432 169 V HA 0.256 4.376 4.120 0.000 0.000 0.290 169 V C -0.486 175.608 176.094 -0.000 0.000 1.591 169 V CA 0.448 62.747 62.300 -0.002 0.000 1.069 169 V CB 0.859 32.681 31.823 -0.002 0.000 0.892 169 V HN 0.442 nan 8.190 nan 0.000 0.436 170 G N 1.012 109.812 108.800 -0.000 0.000 2.692 170 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 170 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 170 G C 0.057 174.958 174.900 0.002 0.000 1.243 170 G CA 0.071 45.172 45.100 0.001 0.000 0.782 170 G HN 0.254 nan 8.290 nan 0.000 0.625 171 K N 0.018 120.420 120.400 0.004 0.000 2.283 171 K HA -0.028 4.292 4.320 0.000 0.000 0.202 171 K C 1.233 177.838 176.600 0.009 0.000 1.048 171 K CA 1.426 57.716 56.287 0.005 0.000 0.948 171 K CB 0.095 32.598 32.500 0.006 0.000 0.742 171 K HN 0.498 nan 8.250 nan 0.000 0.458 172 E N 0.335 120.541 120.200 0.009 0.000 2.558 172 E HA 0.103 4.453 4.350 0.000 0.000 0.205 172 E C 0.461 177.068 176.600 0.011 0.000 1.006 172 E CA -0.075 56.332 56.400 0.012 0.000 0.961 172 E CB 0.914 30.621 29.700 0.011 0.000 1.044 172 E HN 0.202 nan 8.360 nan 0.000 0.465 173 G N 0.698 109.503 108.800 0.008 0.000 2.562 173 G HA2 0.272 4.232 3.960 0.000 0.000 0.275 173 G HA3 0.272 4.232 3.960 0.000 0.000 0.275 173 G C -0.322 174.583 174.900 0.008 0.000 1.196 173 G CA -0.456 44.648 45.100 0.007 0.000 0.908 173 G HN 0.088 nan 8.290 nan 0.000 0.524 174 V N 1.170 121.088 119.914 0.007 0.000 2.432 174 V HA 0.590 4.710 4.120 0.000 0.000 0.271 174 V C -0.265 175.828 176.094 -0.000 0.000 1.046 174 V CA -0.509 61.795 62.300 0.005 0.000 0.945 174 V CB 0.010 31.835 31.823 0.005 0.000 0.992 174 V HN 0.433 nan 8.190 nan 0.000 0.471 175 I N 6.639 127.207 120.570 -0.003 0.000 2.465 175 I HA 0.522 4.692 4.170 0.000 0.000 0.291 175 I C 0.172 176.279 176.117 -0.018 0.000 1.014 175 I CA -0.403 60.889 61.300 -0.013 0.000 1.093 175 I CB 2.420 40.408 38.000 -0.020 0.000 1.267 175 I HN 0.751 nan 8.210 nan 0.000 0.431 176 T N 2.556 117.098 114.554 -0.021 0.000 2.942 176 T HA 0.793 5.143 4.350 0.000 0.000 0.289 176 T C -0.640 174.042 174.700 -0.031 0.000 1.044 176 T CA -0.776 61.310 62.100 -0.022 0.000 1.023 176 T CB 2.144 71.002 68.868 -0.017 0.000 1.123 176 T HN 0.203 nan 8.240 nan 0.000 0.512 177 V N 1.486 121.380 119.914 -0.033 0.000 2.540 177 V HA 0.595 4.715 4.120 0.000 0.000 0.302 177 V C -0.349 175.730 176.094 -0.024 0.000 1.035 177 V CA -0.706 61.573 62.300 -0.035 0.000 0.873 177 V CB 1.451 33.243 31.823 -0.052 0.000 0.992 177 V HN 1.021 nan 8.190 nan 0.000 0.428 178 E N 1.574 121.761 120.200 -0.022 0.000 2.423 178 E HA 0.424 4.774 4.350 0.000 0.000 0.269 178 E C -1.524 175.066 176.600 -0.016 0.000 0.948 178 E CA -1.079 55.311 56.400 -0.017 0.000 0.802 178 E CB 1.767 31.457 29.700 -0.016 0.000 1.339 178 E HN 0.577 nan 8.360 nan 0.000 0.445 179 D N 0.726 121.118 120.400 -0.013 0.000 2.414 179 D HA 0.197 4.837 4.640 0.000 0.000 0.242 179 D C 0.055 176.348 176.300 -0.012 0.000 1.129 179 D CA 0.282 54.275 54.000 -0.012 0.000 0.885 179 D CB 1.077 41.871 40.800 -0.010 0.000 1.198 179 D HN 0.484 nan 8.370 nan 0.000 0.437 180 G N -0.288 108.505 108.800 -0.011 0.000 2.537 180 G HA2 0.289 4.249 3.960 0.000 0.000 0.273 180 G HA3 0.289 4.249 3.960 0.000 0.000 0.273 180 G C 0.930 175.825 174.900 -0.010 0.000 1.189 180 G CA -0.354 44.739 45.100 -0.011 0.000 0.881 180 G HN 0.445 nan 8.290 nan 0.000 0.535 181 T N -2.419 112.129 114.554 -0.009 0.000 3.060 181 T HA 0.486 4.836 4.350 0.000 0.000 0.249 181 T C 1.101 175.797 174.700 -0.007 0.000 1.079 181 T CA 0.704 62.799 62.100 -0.008 0.000 1.013 181 T CB 0.329 69.192 68.868 -0.008 0.000 0.975 181 T HN 1.165 nan 8.240 nan 0.000 0.518 182 G N 0.772 109.568 108.800 -0.007 0.000 2.619 182 G HA2 0.406 4.366 3.960 0.000 0.000 0.146 182 G HA3 0.406 4.366 3.960 0.000 0.000 0.146 182 G C -0.183 174.713 174.900 -0.007 0.000 1.192 182 G CA -0.116 44.980 45.100 -0.006 0.000 1.063 182 G HN 0.125 nan 8.290 nan 0.000 0.538 183 L N 0.014 121.233 121.223 -0.006 0.000 2.102 183 L HA 0.400 4.740 4.340 0.000 0.000 0.202 183 L C 1.038 177.904 176.870 -0.007 0.000 1.076 183 L CA 1.192 56.028 54.840 -0.006 0.000 0.761 183 L CB -0.383 41.673 42.059 -0.006 0.000 0.921 183 L HN 0.343 nan 8.230 nan 0.000 0.444 184 Q N 1.578 121.373 119.800 -0.007 0.000 2.352 184 Q HA 0.100 4.440 4.340 0.000 0.000 0.260 184 Q C -0.760 175.235 176.000 -0.009 0.000 0.976 184 Q CA 0.046 55.845 55.803 -0.008 0.000 0.881 184 Q CB 0.501 29.235 28.738 -0.007 0.000 1.235 184 Q HN 0.315 nan 8.270 nan 0.000 0.419 185 D N 1.740 122.134 120.400 -0.010 0.000 2.313 185 D HA 0.194 4.834 4.640 0.000 0.000 0.247 185 D C -0.097 176.196 176.300 -0.011 0.000 1.094 185 D CA 0.028 54.021 54.000 -0.012 0.000 0.925 185 D CB 1.094 41.886 40.800 -0.013 0.000 1.188 185 D HN 0.260 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 0.561 4.911 4.350 0.000 0.000 0.267 186 E C -0.975 175.617 176.600 -0.013 0.000 0.894 186 E CA -0.951 55.442 56.400 -0.011 0.000 0.773 186 E CB 2.726 32.420 29.700 -0.011 0.000 1.241 186 E HN 0.154 nan 8.360 nan 0.000 0.432 187 L N 2.379 123.595 121.223 -0.012 0.000 2.516 187 L HA 0.451 4.791 4.340 0.000 0.000 0.267 187 L C -2.067 174.796 176.870 -0.010 0.000 0.957 187 L CA -0.326 54.507 54.840 -0.012 0.000 0.860 187 L CB 1.554 43.605 42.059 -0.012 0.000 1.265 187 L HN 0.490 nan 8.230 nan 0.000 0.403 188 D N 4.358 124.752 120.400 -0.011 0.000 2.970 188 D HA 0.307 4.947 4.640 0.000 0.000 0.230 188 D C -0.900 175.395 176.300 -0.009 0.000 1.276 188 D CA -0.388 53.606 54.000 -0.009 0.000 0.910 188 D CB 1.929 42.724 40.800 -0.009 0.000 1.590 188 D HN 0.303 nan 8.370 nan 0.000 0.551 189 V N 1.388 121.298 119.914 -0.007 0.000 2.614 189 V HA 0.378 4.498 4.120 0.000 0.000 0.291 189 V C 0.544 176.635 176.094 -0.005 0.000 1.049 189 V CA -0.369 61.927 62.300 -0.006 0.000 1.038 189 V CB 1.260 33.080 31.823 -0.004 0.000 0.980 189 V HN 0.573 nan 8.190 nan 0.000 0.481 190 V N 3.322 123.233 119.914 -0.004 0.000 3.160 190 V HA 0.544 4.664 4.120 0.000 0.000 0.310 190 V C -0.524 175.569 176.094 -0.001 0.000 1.181 190 V CA -0.879 61.419 62.300 -0.004 0.000 1.047 190 V CB 2.492 34.311 31.823 -0.007 0.000 1.068 190 V HN 0.949 nan 8.190 nan 0.000 0.441 191 E N 1.419 121.619 120.200 -0.000 0.000 2.220 191 E HA 0.558 4.908 4.350 0.000 0.000 0.272 191 E C 0.044 176.648 176.600 0.007 0.000 1.099 191 E CA 1.198 57.600 56.400 0.004 0.000 0.907 191 E CB 0.419 30.121 29.700 0.003 0.000 1.022 191 E HN 1.021 nan 8.360 nan 0.000 0.428 192 G N 2.709 111.517 108.800 0.012 0.000 2.619 192 G HA2 0.610 4.570 3.960 0.000 0.000 0.305 192 G HA3 0.610 4.570 3.960 0.000 0.000 0.305 192 G C -1.391 173.528 174.900 0.031 0.000 1.330 192 G CA -0.619 44.492 45.100 0.018 0.000 0.789 192 G HN 0.498 nan 8.290 nan 0.000 0.487 193 M N -0.440 119.186 119.600 0.043 0.000 2.790 193 M HA 0.598 5.078 4.480 0.000 0.000 0.272 193 M C -2.443 173.898 176.300 0.067 0.000 1.168 193 M CA -0.652 54.691 55.300 0.071 0.000 0.829 193 M CB 2.371 35.038 32.600 0.113 0.000 1.675 193 M HN 0.750 nan 8.290 nan 0.000 0.505 194 Q N 2.962 122.813 119.800 0.085 0.000 2.284 194 Q HA 0.642 4.982 4.340 0.000 0.000 0.269 194 Q C -2.288 173.775 176.000 0.105 0.000 1.026 194 Q CA -0.652 55.153 55.803 0.004 0.000 0.831 194 Q CB 2.122 30.841 28.738 -0.033 0.000 1.322 194 Q HN 0.593 nan 8.270 nan 0.000 0.419 195 F N 0.004 119.951 119.950 -0.005 0.000 2.588 195 F HA 0.541 5.068 4.527 0.000 0.000 0.314 195 F C -0.591 175.204 175.800 -0.008 0.000 1.069 195 F CA -1.174 56.823 58.000 -0.005 0.000 0.931 195 F CB 1.239 40.237 39.000 -0.002 0.000 1.260 195 F HN 0.299 nan 8.300 nan 0.000 0.465 196 D N 3.657 124.162 120.400 0.176 0.000 2.545 196 D HA 0.168 4.808 4.640 0.000 0.000 0.227 196 D C -0.309 176.063 176.300 0.120 0.000 1.150 196 D CA 0.280 54.326 54.000 0.076 0.000 1.046 196 D CB 0.022 40.862 40.800 0.066 0.000 1.098 196 D HN 0.328 nan 8.370 nan 0.000 0.502 197 R N 0.782 121.316 120.500 0.056 0.000 2.512 197 R HA 0.416 4.756 4.340 0.000 0.000 0.291 197 R C 0.201 176.460 176.300 -0.068 0.000 1.097 197 R CA -0.652 55.502 56.100 0.090 0.000 0.940 197 R CB 1.960 32.475 30.300 0.358 0.000 1.198 197 R HN 0.267 nan 8.270 nan 0.000 0.429 198 G N 1.305 110.044 108.800 -0.102 0.000 2.557 198 G HA2 0.412 4.372 3.960 0.000 0.000 0.302 198 G HA3 0.412 4.372 3.960 0.000 0.000 0.302 198 G C -0.555 174.264 174.900 -0.134 0.000 1.311 198 G CA -0.481 44.464 45.100 -0.258 0.000 1.030 198 G HN 0.428 nan 8.290 nan 0.000 0.509 199 Y N -0.864 119.480 120.300 0.074 0.000 2.497 199 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 199 Y C 1.347 177.371 175.900 0.206 0.000 1.199 199 Y CA -1.117 57.075 58.100 0.153 0.000 1.425 199 Y CB 0.259 38.858 38.460 0.231 0.000 1.291 199 Y HN 0.212 nan 8.280 nan 0.000 0.562 200 L N 1.293 122.820 121.223 0.506 0.000 2.109 200 L HA -0.050 4.290 4.340 0.000 0.000 0.207 200 L C 1.122 178.197 176.870 0.342 0.000 1.086 200 L CA 1.469 56.536 54.840 0.378 0.000 0.760 200 L CB -0.188 42.071 42.059 0.334 0.000 0.910 200 L HN 0.740 nan 8.230 nan 0.000 0.437 201 S N -1.487 114.431 115.700 0.364 0.000 2.502 201 S HA 0.363 4.833 4.470 0.000 0.000 0.304 201 S C -2.019 172.523 174.600 -0.097 0.000 1.097 201 S CA -1.513 56.669 58.200 -0.029 0.000 1.045 201 S CB 1.679 64.543 63.200 -0.559 0.000 1.019 201 S HN -0.200 nan 8.310 nan 0.000 0.481 202 P HA -0.028 nan 4.420 nan 0.000 0.222 202 P C 0.155 177.251 177.300 -0.340 0.000 1.147 202 P CA 0.856 63.768 63.100 -0.314 0.000 0.790 202 P CB -0.053 31.631 31.700 -0.027 0.000 0.780 203 Y N -2.792 117.266 120.300 -0.402 0.000 2.619 203 Y HA 0.022 4.572 4.550 0.000 0.000 0.308 203 Y C 1.387 177.094 175.900 -0.321 0.000 1.192 203 Y CA 0.294 58.185 58.100 -0.348 0.000 1.319 203 Y CB -1.192 37.063 38.460 -0.342 0.000 1.030 203 Y HN -0.029 nan 8.280 nan 0.000 0.517 204 F N -0.681 119.185 119.950 -0.141 0.000 2.776 204 F HA 0.119 4.646 4.527 0.000 0.000 0.300 204 F C 0.960 176.659 175.800 -0.169 0.000 1.116 204 F CA -0.786 57.141 58.000 -0.123 0.000 1.375 204 F CB -0.176 38.772 39.000 -0.087 0.000 1.109 204 F HN -0.184 nan 8.300 nan 0.000 0.585 205 I N 1.439 121.935 120.570 -0.122 0.000 2.821 205 I HA -0.163 4.007 4.170 0.000 0.000 0.294 205 I C 0.799 176.895 176.117 -0.035 0.000 1.210 205 I CA 0.443 61.675 61.300 -0.114 0.000 1.430 205 I CB -0.587 37.305 38.000 -0.180 0.000 1.356 205 I HN 0.128 nan 8.210 nan 0.000 0.563 206 N N 4.653 123.351 118.700 -0.004 0.000 2.681 206 N HA 0.188 4.928 4.740 0.000 0.000 0.311 206 N C 0.959 176.460 175.510 -0.015 0.000 1.303 206 N CA -0.510 52.541 53.050 0.001 0.000 0.926 206 N CB 0.681 39.178 38.487 0.016 0.000 1.136 206 N HN 0.209 nan 8.380 nan 0.000 0.592 207 K N 0.315 120.708 120.400 -0.012 0.000 2.107 207 K HA -0.080 4.240 4.320 0.000 0.000 0.211 207 K C -1.636 174.952 176.600 -0.021 0.000 1.049 207 K CA 1.250 57.525 56.287 -0.020 0.000 0.927 207 K CB -1.315 31.177 32.500 -0.012 0.000 0.714 207 K HN 0.569 nan 8.250 nan 0.000 0.452 208 P HA -0.039 nan 4.420 nan 0.000 0.258 208 P C -0.719 176.575 177.300 -0.010 0.000 1.214 208 P CA 0.402 63.500 63.100 -0.003 0.000 0.872 208 P CB 0.929 32.636 31.700 0.012 0.000 0.890 209 E N 1.290 121.478 120.200 -0.021 0.000 2.331 209 E HA -0.141 4.209 4.350 0.000 0.000 0.199 209 E C 1.608 178.197 176.600 -0.018 0.000 1.008 209 E CA 1.518 57.899 56.400 -0.032 0.000 0.843 209 E CB -0.865 28.812 29.700 -0.037 0.000 0.761 209 E HN 0.545 nan 8.360 nan 0.000 0.507 210 T N -2.288 112.266 114.554 0.000 0.000 3.219 210 T HA 0.096 4.446 4.350 0.000 0.000 0.264 210 T C 1.476 176.189 174.700 0.022 0.000 1.178 210 T CA 0.388 62.495 62.100 0.012 0.000 1.057 210 T CB -0.402 68.483 68.868 0.027 0.000 0.919 210 T HN 0.303 nan 8.240 nan 0.000 0.545 211 G N 0.155 108.970 108.800 0.025 0.000 2.182 211 G HA2 0.126 4.086 3.960 0.000 0.000 0.248 211 G HA3 0.126 4.086 3.960 0.000 0.000 0.248 211 G C 0.071 175.061 174.900 0.151 0.000 1.042 211 G CA -0.192 44.946 45.100 0.064 0.000 0.775 211 G HN 1.187 nan 8.290 nan 0.000 0.501 212 A N -1.735 121.152 122.820 0.112 0.000 2.483 212 A HA 1.039 5.359 4.320 0.000 0.000 0.286 212 A C -0.306 177.344 177.584 0.111 0.000 1.207 212 A CA -0.167 51.959 52.037 0.147 0.000 0.764 212 A CB 2.310 21.358 19.000 0.079 0.000 1.341 212 A HN 1.855 nan 8.150 nan 0.000 0.428 213 V N 0.172 120.152 119.914 0.111 0.000 2.569 213 V HA 0.678 4.798 4.120 0.000 0.000 0.301 213 V C -1.447 174.669 176.094 0.037 0.000 1.044 213 V CA -0.304 62.038 62.300 0.071 0.000 0.874 213 V CB 1.473 33.353 31.823 0.095 0.000 1.002 213 V HN 0.927 nan 8.190 nan 0.000 0.424 214 E N 5.383 125.594 120.200 0.018 0.000 2.179 214 E HA 0.722 5.072 4.350 0.000 0.000 0.275 214 E C -1.132 175.466 176.600 -0.003 0.000 0.945 214 E CA -0.248 56.154 56.400 0.004 0.000 0.792 214 E CB 1.942 31.642 29.700 0.001 0.000 1.125 214 E HN 0.758 nan 8.360 nan 0.000 0.397 215 L N 2.906 124.121 121.223 -0.012 0.000 2.406 215 L HA 0.407 4.747 4.340 0.000 0.000 0.270 215 L C -0.631 176.224 176.870 -0.026 0.000 0.982 215 L CA -0.890 53.940 54.840 -0.017 0.000 0.843 215 L CB 1.729 43.776 42.059 -0.020 0.000 1.225 215 L HN 0.375 nan 8.230 nan 0.000 0.412 216 E N 1.469 121.653 120.200 -0.027 0.000 2.259 216 E HA 0.242 4.592 4.350 0.000 0.000 0.281 216 E C 0.205 176.769 176.600 -0.060 0.000 1.037 216 E CA 0.168 56.546 56.400 -0.037 0.000 0.854 216 E CB 0.907 30.590 29.700 -0.029 0.000 1.051 216 E HN 0.523 nan 8.360 nan 0.000 0.409 217 S N 2.693 118.345 115.700 -0.080 0.000 3.550 217 S HA -0.140 4.330 4.470 0.000 0.000 0.372 217 S C -2.215 172.275 174.600 -0.183 0.000 0.966 217 S CA 0.470 58.589 58.200 -0.135 0.000 1.229 217 S CB -1.536 61.580 63.200 -0.140 0.000 0.917 217 S HN 0.482 nan 8.310 nan 0.000 0.496 218 P HA 0.426 nan 4.420 nan 0.000 0.276 218 P C -0.302 176.923 177.300 -0.125 0.000 1.252 218 P CA -0.512 62.535 63.100 -0.089 0.000 0.802 218 P CB 0.487 32.171 31.700 -0.026 0.000 1.035 219 F N 1.242 121.190 119.950 -0.003 0.000 2.391 219 F HA 0.249 4.776 4.527 0.000 0.000 0.359 219 F C 0.688 176.488 175.800 0.000 0.000 1.122 219 F CA -0.593 57.407 58.000 -0.000 0.000 1.120 219 F CB 0.401 39.401 39.000 -0.000 0.000 1.142 219 F HN 0.047 nan 8.300 nan 0.000 0.483 220 I N 5.888 126.591 120.570 0.222 0.000 2.352 220 I HA 0.138 4.308 4.170 0.000 0.000 0.290 220 I C -0.332 175.854 176.117 0.116 0.000 1.036 220 I CA -0.775 60.605 61.300 0.133 0.000 1.336 220 I CB 0.806 38.867 38.000 0.101 0.000 1.407 220 I HN 0.304 nan 8.210 nan 0.000 0.497 221 L N 8.649 129.918 121.223 0.077 0.000 2.276 221 L HA 0.475 4.815 4.340 0.000 0.000 0.286 221 L C -0.901 175.989 176.870 0.034 0.000 1.024 221 L CA -0.271 54.595 54.840 0.043 0.000 0.826 221 L CB 0.874 42.947 42.059 0.025 0.000 1.211 221 L HN 0.353 nan 8.230 nan 0.000 0.422 222 L N 6.229 127.466 121.223 0.025 0.000 2.262 222 L HA 0.815 5.155 4.340 0.000 0.000 0.288 222 L C 0.016 176.888 176.870 0.004 0.000 1.035 222 L CA -0.054 54.793 54.840 0.013 0.000 0.820 222 L CB 1.304 43.367 42.059 0.006 0.000 1.204 222 L HN 0.765 nan 8.230 nan 0.000 0.424 223 A N 1.629 124.452 122.820 0.004 0.000 2.385 223 A HA 0.527 4.847 4.320 0.000 0.000 0.290 223 A C 0.077 177.663 177.584 0.003 0.000 1.094 223 A CA -0.623 51.415 52.037 0.003 0.000 0.729 223 A CB 0.717 19.722 19.000 0.007 0.000 1.194 223 A HN 0.722 nan 8.150 nan 0.000 0.442 224 D N 2.072 122.471 120.400 -0.002 0.000 2.336 224 D HA -0.020 4.620 4.640 0.000 0.000 0.229 224 D C 0.451 176.756 176.300 0.008 0.000 1.061 224 D CA 0.309 54.308 54.000 -0.001 0.000 0.875 224 D CB 0.185 40.980 40.800 -0.008 0.000 0.904 224 D HN 0.526 nan 8.370 nan 0.000 0.525 225 K N 0.697 121.103 120.400 0.010 0.000 2.098 225 K HA 0.206 4.526 4.320 0.000 0.000 0.244 225 K C -0.336 176.275 176.600 0.020 0.000 1.014 225 K CA -0.686 55.610 56.287 0.014 0.000 0.917 225 K CB 0.893 33.399 32.500 0.011 0.000 1.072 225 K HN -0.227 nan 8.250 nan 0.000 0.477 226 K N 3.171 123.584 120.400 0.021 0.000 2.268 226 K HA 0.271 4.591 4.320 0.000 0.000 0.276 226 K C -0.556 176.059 176.600 0.025 0.000 1.080 226 K CA -0.595 55.708 56.287 0.026 0.000 0.910 226 K CB 0.691 33.207 32.500 0.026 0.000 1.163 226 K HN 0.410 nan 8.250 nan 0.000 0.465 227 I N 3.481 124.069 120.570 0.030 0.000 2.308 227 I HA 0.002 4.172 4.170 0.000 0.000 0.293 227 I C 1.208 177.344 176.117 0.032 0.000 1.078 227 I CA 0.190 61.508 61.300 0.029 0.000 1.292 227 I CB 0.280 38.300 38.000 0.032 0.000 1.423 227 I HN 0.579 nan 8.210 nan 0.000 0.493 228 S N 3.686 119.401 115.700 0.025 0.000 2.506 228 S HA 0.152 4.622 4.470 0.000 0.000 0.219 228 S C 0.717 175.328 174.600 0.019 0.000 1.031 228 S CA -0.267 57.947 58.200 0.022 0.000 0.911 228 S CB 0.424 63.634 63.200 0.017 0.000 0.812 228 S HN 0.646 nan 8.310 nan 0.000 0.497 229 N N 0.893 119.603 118.700 0.017 0.000 2.269 229 N HA 0.390 5.130 4.740 0.000 0.000 0.304 229 N C 0.433 175.952 175.510 0.016 0.000 1.072 229 N CA -0.573 52.485 53.050 0.014 0.000 0.802 229 N CB 1.798 40.290 38.487 0.009 0.000 1.348 229 N HN 0.131 nan 8.380 nan 0.000 0.484 230 I N 1.592 122.171 120.570 0.015 0.000 2.617 230 I HA 0.075 4.245 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 0.653 61.963 61.300 0.016 0.000 1.469 230 I CB -0.372 37.639 38.000 0.018 0.000 1.098 230 I HN 0.425 nan 8.210 nan 0.000 0.436 231 R N 1.767 122.272 120.500 0.007 0.000 2.168 231 R HA -0.260 4.081 4.340 0.000 0.000 0.242 231 R C 1.799 178.100 176.300 0.002 0.000 1.123 231 R CA 2.476 58.578 56.100 0.004 0.000 0.928 231 R CB -0.875 29.427 30.300 0.003 0.000 0.873 231 R HN 0.626 nan 8.270 nan 0.000 0.434 232 E N 0.001 120.202 120.200 0.003 0.000 2.485 232 E HA -0.083 4.267 4.350 0.000 0.000 0.194 232 E C 1.311 177.910 176.600 -0.001 0.000 1.098 232 E CA 0.702 57.102 56.400 0.000 0.000 0.878 232 E CB -0.030 29.671 29.700 0.001 0.000 0.939 232 E HN 0.406 nan 8.360 nan 0.000 0.503 233 M N -0.356 119.244 119.600 0.000 0.000 2.251 233 M HA 0.247 4.727 4.480 0.000 0.000 0.308 233 M C 0.890 177.187 176.300 -0.005 0.000 0.967 233 M CA 0.088 55.387 55.300 -0.002 0.000 1.103 233 M CB 0.359 32.963 32.600 0.007 0.000 1.815 233 M HN 0.185 nan 8.290 nan 0.000 0.623 234 L N 1.237 122.458 121.223 -0.002 0.000 2.021 234 L HA -0.201 4.139 4.340 0.000 0.000 0.215 234 L C -0.811 176.053 176.870 -0.011 0.000 1.074 234 L CA 1.816 56.655 54.840 -0.003 0.000 0.760 234 L CB -2.231 39.828 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 1.915 179.193 177.300 -0.037 0.000 1.157 235 P CA 1.340 64.426 63.100 -0.024 0.000 0.874 235 P CB 0.011 31.697 31.700 -0.024 0.000 0.790 236 V N -0.541 119.347 119.914 -0.043 0.000 2.261 236 V HA -0.252 3.868 4.120 0.000 0.000 0.246 236 V C 2.481 178.537 176.094 -0.062 0.000 1.047 236 V CA 1.765 64.025 62.300 -0.067 0.000 1.015 236 V CB -1.489 30.299 31.823 -0.060 0.000 0.642 236 V HN 0.058 nan 8.190 nan 0.000 0.446 237 L N -0.236 120.969 121.223 -0.031 0.000 2.043 237 L HA -0.263 4.077 4.340 0.000 0.000 0.212 237 L C 2.635 179.498 176.870 -0.012 0.000 1.075 237 L CA 1.908 56.741 54.840 -0.013 0.000 0.752 237 L CB -0.708 41.354 42.059 0.004 0.000 0.891 237 L HN 0.426 nan 8.230 nan 0.000 0.432 238 E N -0.037 120.153 120.200 -0.017 0.000 2.051 238 E HA -0.229 4.121 4.350 0.000 0.000 0.192 238 E C 2.337 178.925 176.600 -0.021 0.000 0.991 238 E CA 1.192 57.585 56.400 -0.012 0.000 0.799 238 E CB -0.239 29.453 29.700 -0.013 0.000 0.748 238 E HN 0.517 nan 8.360 nan 0.000 0.449 239 A N 1.017 123.810 122.820 -0.046 0.000 1.908 239 A HA -0.172 4.148 4.320 0.000 0.000 0.218 239 A C 2.534 180.075 177.584 -0.071 0.000 1.181 239 A CA 1.407 53.403 52.037 -0.069 0.000 0.627 239 A CB -0.784 18.147 19.000 -0.115 0.000 0.818 239 A HN 0.125 nan 8.150 nan 0.000 0.445 240 V N -0.111 119.753 119.914 -0.083 0.000 2.343 240 V HA -0.266 3.855 4.120 0.000 0.000 0.247 240 V C 3.059 179.188 176.094 0.059 0.000 1.051 240 V CA 1.970 64.258 62.300 -0.020 0.000 1.036 240 V CB -1.353 30.472 31.823 0.003 0.000 0.654 240 V HN 0.629 nan 8.190 nan 0.000 0.451 241 A N -0.136 122.703 122.820 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 2.092 54.153 52.037 0.039 0.000 0.627 241 A CB -0.486 18.529 19.000 0.025 0.000 0.818 241 A HN 0.565 nan 8.150 nan 0.000 0.445 242 K N -0.425 119.993 120.400 0.030 0.000 2.147 242 K HA -0.056 4.264 4.320 0.000 0.000 0.205 242 K C 2.038 178.671 176.600 0.055 0.000 1.049 242 K CA 1.069 57.376 56.287 0.032 0.000 0.936 242 K CB -0.262 32.248 32.500 0.017 0.000 0.722 242 K HN 0.467 nan 8.250 nan 0.000 0.446 243 A N 0.287 123.160 122.820 0.090 0.000 2.123 243 A HA 0.135 4.455 4.320 0.000 0.000 0.214 243 A C 1.737 179.389 177.584 0.113 0.000 1.152 243 A CA 1.044 53.168 52.037 0.144 0.000 0.728 243 A CB -0.388 18.803 19.000 0.318 0.000 0.814 243 A HN 0.411 nan 8.150 nan 0.000 0.464 244 G N -0.613 108.242 108.800 0.091 0.000 2.220 244 G HA2 -0.324 3.636 3.960 0.000 0.000 0.269 244 G HA3 -0.324 3.636 3.960 0.000 0.000 0.269 244 G C 0.339 175.279 174.900 0.066 0.000 0.977 244 G CA 0.906 46.045 45.100 0.065 0.000 0.634 244 G HN 0.624 nan 8.290 nan 0.000 0.539 245 K N 1.767 122.227 120.400 0.100 0.000 2.185 245 K HA 0.447 4.768 4.320 0.000 0.000 0.271 245 K C -1.834 174.825 176.600 0.099 0.000 1.013 245 K CA -1.438 54.889 56.287 0.067 0.000 0.943 245 K CB 1.204 33.709 32.500 0.009 0.000 0.998 245 K HN 0.150 nan 8.250 nan 0.000 0.468 246 P HA 0.099 nan 4.420 nan 0.000 0.275 246 P C -1.077 176.276 177.300 0.088 0.000 1.266 246 P CA -0.451 62.681 63.100 0.053 0.000 0.793 246 P CB 0.608 32.319 31.700 0.018 0.000 1.074 247 L N 0.117 121.377 121.223 0.062 0.000 2.401 247 L HA 0.605 4.945 4.340 0.000 0.000 0.266 247 L C -1.542 175.334 176.870 0.009 0.000 0.991 247 L CA -0.980 53.906 54.840 0.076 0.000 0.818 247 L CB 1.895 43.996 42.059 0.071 0.000 1.321 247 L HN 0.165 nan 8.230 nan 0.000 0.413 248 L N 5.484 126.723 121.223 0.026 0.000 2.343 248 L HA 0.630 4.970 4.340 0.000 0.000 0.278 248 L C -1.326 175.552 176.870 0.013 0.000 0.996 248 L CA -0.098 54.737 54.840 -0.008 0.000 0.831 248 L CB 1.297 43.365 42.059 0.015 0.000 1.232 248 L HN 0.529 nan 8.230 nan 0.000 0.413 249 I N 6.738 127.298 120.570 -0.017 0.000 2.307 249 I HA 0.346 4.516 4.170 0.000 0.000 0.289 249 I C -0.429 175.710 176.117 0.037 0.000 1.021 249 I CA -0.258 61.049 61.300 0.011 0.000 1.224 249 I CB 0.983 38.985 38.000 0.003 0.000 1.376 249 I HN 0.505 nan 8.210 nan 0.000 0.470 250 I N 6.593 127.197 120.570 0.055 0.000 2.347 250 I HA 0.542 4.712 4.170 0.000 0.000 0.283 250 I C 0.334 176.474 176.117 0.038 0.000 1.058 250 I CA -0.067 61.276 61.300 0.072 0.000 1.202 250 I CB 0.917 38.968 38.000 0.084 0.000 1.386 250 I HN 0.618 nan 8.210 nan 0.000 0.475 251 A N 4.598 127.443 122.820 0.043 0.000 2.437 251 A HA 0.439 4.760 4.320 0.000 0.000 0.288 251 A C 0.952 178.556 177.584 0.032 0.000 1.201 251 A CA -0.537 51.518 52.037 0.031 0.000 0.795 251 A CB 1.371 20.393 19.000 0.036 0.000 1.359 251 A HN 0.689 nan 8.150 nan 0.000 0.435 252 E N -0.717 119.499 120.200 0.027 0.000 2.085 252 E HA -0.154 4.196 4.350 0.000 0.000 0.194 252 E C -0.541 176.087 176.600 0.047 0.000 0.994 252 E CA 1.618 58.037 56.400 0.033 0.000 0.801 252 E CB 0.146 29.864 29.700 0.031 0.000 0.743 252 E HN 0.587 nan 8.360 nan 0.000 0.453 253 D N -1.746 118.683 120.400 0.049 0.000 2.738 253 D HA 0.090 4.730 4.640 0.000 0.000 0.229 253 D C -1.895 174.439 176.300 0.058 0.000 1.200 253 D CA -0.428 53.606 54.000 0.058 0.000 0.746 253 D CB 1.628 42.459 40.800 0.052 0.000 1.597 253 D HN -0.130 nan 8.370 nan 0.000 0.471 254 V N 3.234 123.192 119.914 0.073 0.000 2.347 254 V HA 0.391 4.511 4.120 0.000 0.000 0.280 254 V C 0.084 176.218 176.094 0.067 0.000 1.021 254 V CA -0.567 61.778 62.300 0.076 0.000 0.847 254 V CB 1.379 33.265 31.823 0.106 0.000 0.990 254 V HN 0.401 nan 8.190 nan 0.000 0.444 255 E N 3.039 123.268 120.200 0.048 0.000 2.283 255 E HA 0.386 4.736 4.350 0.000 0.000 0.278 255 E C 0.885 177.501 176.600 0.026 0.000 1.027 255 E CA -0.280 56.140 56.400 0.033 0.000 0.843 255 E CB 1.304 31.018 29.700 0.024 0.000 1.062 255 E HN 0.812 nan 8.360 nan 0.000 0.401 256 G N 2.817 111.624 108.800 0.012 0.000 3.392 256 G HA2 -0.098 3.862 3.960 0.000 0.000 0.247 256 G HA3 -0.098 3.862 3.960 0.000 0.000 0.247 256 G C 0.409 175.301 174.900 -0.014 0.000 1.161 256 G CA 0.032 45.127 45.100 -0.008 0.000 1.739 256 G HN 0.532 nan 8.290 nan 0.000 0.619 257 E N -0.341 119.857 120.200 -0.003 0.000 2.134 257 E HA 0.237 4.587 4.350 0.000 0.000 0.194 257 E C 2.237 178.834 176.600 -0.006 0.000 0.937 257 E CA 0.753 57.150 56.400 -0.006 0.000 0.874 257 E CB 0.391 30.091 29.700 -0.000 0.000 0.853 257 E HN 0.394 nan 8.360 nan 0.000 0.471 258 A N -0.073 122.748 122.820 0.003 0.000 1.878 258 A HA 0.151 4.471 4.320 0.000 0.000 0.201 258 A C 1.634 179.227 177.584 0.014 0.000 1.684 258 A CA -0.203 51.837 52.037 0.005 0.000 1.113 258 A CB -0.314 18.690 19.000 0.006 0.000 1.131 258 A HN 0.117 nan 8.150 nan 0.000 0.472 259 L N 0.651 121.889 121.223 0.025 0.000 1.950 259 L HA 0.095 4.435 4.340 0.000 0.000 0.210 259 L C 2.689 179.595 176.870 0.060 0.000 1.079 259 L CA 2.425 57.290 54.840 0.043 0.000 0.754 259 L CB -0.686 41.403 42.059 0.050 0.000 0.889 259 L HN 0.347 nan 8.230 nan 0.000 0.433 260 A N -1.553 121.307 122.820 0.067 0.000 1.986 260 A HA -0.252 4.068 4.320 0.000 0.000 0.220 260 A C 2.172 179.758 177.584 0.003 0.000 1.171 260 A CA 2.458 54.541 52.037 0.076 0.000 0.640 260 A CB -1.341 17.693 19.000 0.058 0.000 0.811 260 A HN 0.642 nan 8.150 nan 0.000 0.451 261 T N 0.295 114.842 114.554 -0.013 0.000 2.643 261 T HA -0.009 4.341 4.350 0.000 0.000 0.264 261 T C 2.282 176.966 174.700 -0.027 0.000 1.045 261 T CA 1.770 63.844 62.100 -0.043 0.000 1.155 261 T CB -0.615 68.233 68.868 -0.033 0.000 0.863 261 T HN 0.622 nan 8.240 nan 0.000 0.420 262 A N 1.155 123.977 122.820 0.004 0.000 1.873 262 A HA -0.026 4.294 4.320 0.000 0.000 0.215 262 A C 2.613 180.223 177.584 0.043 0.000 1.186 262 A CA 1.370 53.417 52.037 0.017 0.000 0.616 262 A CB -1.191 17.823 19.000 0.023 0.000 0.823 262 A HN 0.320 nan 8.150 nan 0.000 0.442 263 V N -0.416 119.547 119.914 0.081 0.000 2.453 263 V HA -0.256 3.864 4.120 0.000 0.000 0.252 263 V C 2.356 178.559 176.094 0.183 0.000 1.068 263 V CA 2.122 64.520 62.300 0.163 0.000 1.070 263 V CB -0.712 31.263 31.823 0.253 0.000 0.664 263 V HN 0.396 nan 8.190 nan 0.000 0.461 264 V N -0.630 119.307 119.914 0.039 0.000 2.543 264 V HA -0.026 4.094 4.120 0.000 0.000 0.232 264 V C 2.086 178.155 176.094 -0.042 0.000 1.087 264 V CA 1.256 63.506 62.300 -0.083 0.000 1.113 264 V CB -0.739 30.894 31.823 -0.317 0.000 0.779 264 V HN 0.423 nan 8.190 nan 0.000 0.495 265 N N 0.582 119.240 118.700 -0.070 0.000 2.137 265 N HA -0.167 4.573 4.740 0.000 0.000 0.190 265 N C 1.721 177.225 175.510 -0.010 0.000 1.017 265 N CA 2.232 55.253 53.050 -0.048 0.000 0.859 265 N CB -0.166 38.282 38.487 -0.064 0.000 1.002 265 N HN 0.496 nan 8.380 nan 0.000 0.428 266 T N 1.257 115.813 114.554 0.005 0.000 2.925 266 T HA 0.211 4.561 4.350 0.000 0.000 0.245 266 T C 1.342 176.061 174.700 0.032 0.000 1.025 266 T CA 0.085 62.195 62.100 0.017 0.000 1.149 266 T CB 0.250 69.129 68.868 0.018 0.000 0.866 266 T HN 0.085 nan 8.240 nan 0.000 0.437 267 I N 3.015 123.616 120.570 0.051 0.000 2.397 267 I HA 0.107 4.277 4.170 0.000 0.000 0.291 267 I C 0.913 177.074 176.117 0.073 0.000 1.125 267 I CA 0.025 61.366 61.300 0.068 0.000 1.961 267 I CB -0.013 38.044 38.000 0.096 0.000 1.508 267 I HN -0.040 nan 8.210 nan 0.000 0.886 268 R N 2.342 122.873 120.500 0.051 0.000 2.427 268 R HA 0.296 4.636 4.340 0.000 0.000 0.262 268 R C 1.189 177.513 176.300 0.040 0.000 0.943 268 R CA 0.223 56.351 56.100 0.046 0.000 1.081 268 R CB 0.962 31.283 30.300 0.034 0.000 1.166 268 R HN 0.664 nan 8.270 nan 0.000 0.534 269 G N -0.118 108.707 108.800 0.041 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 0.874 175.794 174.900 0.034 0.000 0.840 269 G CA -0.187 44.934 45.100 0.034 0.000 0.905 269 G HN 0.180 nan 8.290 nan 0.000 0.377 270 I N 1.198 121.788 120.570 0.035 0.000 2.226 270 I HA 0.111 4.281 4.170 0.000 0.000 0.245 270 I C 0.314 176.454 176.117 0.037 0.000 1.100 270 I CA 1.503 62.822 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 -0.043 119.898 119.914 0.045 0.000 3.160 271 V HA 0.346 4.466 4.120 0.000 0.000 0.310 271 V C -0.834 175.294 176.094 0.057 0.000 1.181 271 V CA -1.047 61.283 62.300 0.049 0.000 1.047 271 V CB 1.873 33.727 31.823 0.051 0.000 1.068 271 V HN -0.043 nan 8.190 nan 0.000 0.441 272 K N 1.254 121.685 120.400 0.052 0.000 2.473 272 K HA 0.688 5.008 4.320 0.000 0.000 0.246 272 K C -1.551 175.068 176.600 0.032 0.000 1.011 272 K CA -0.262 56.054 56.287 0.048 0.000 0.984 272 K CB 1.694 34.214 32.500 0.033 0.000 1.250 272 K HN 0.426 nan 8.250 nan 0.000 0.454 273 V N 1.773 121.709 119.914 0.037 0.000 2.540 273 V HA 0.688 4.808 4.120 0.000 0.000 0.302 273 V C -0.458 175.478 176.094 -0.263 0.000 1.035 273 V CA -0.914 61.363 62.300 -0.038 0.000 0.873 273 V CB 1.663 33.501 31.823 0.025 0.000 0.992 273 V HN 0.775 nan 8.190 nan 0.000 0.428 274 A N 3.434 125.997 122.820 -0.428 0.000 2.401 274 A HA 1.023 5.343 4.320 0.000 0.000 0.310 274 A C -0.421 176.784 177.584 -0.632 0.000 1.075 274 A CA -0.345 51.151 52.037 -0.902 0.000 0.746 274 A CB 1.902 20.627 19.000 -0.459 0.000 1.277 274 A HN 1.491 nan 8.150 nan 0.000 0.425 275 A N 0.671 123.055 122.820 -0.726 0.000 2.414 275 A HA 0.835 5.155 4.320 0.000 0.000 0.306 275 A C -0.495 177.092 177.584 0.005 0.000 1.054 275 A CA -0.067 51.861 52.037 -0.182 0.000 0.724 275 A CB 1.354 20.351 19.000 -0.004 0.000 1.267 275 A HN 2.321 nan 8.150 nan 0.000 0.418 276 V N -1.013 118.941 119.914 0.067 0.000 3.114 276 V HA 0.650 4.770 4.120 0.000 0.000 0.308 276 V C -0.662 175.517 176.094 0.142 0.000 1.168 276 V CA -1.236 61.141 62.300 0.128 0.000 1.015 276 V CB 1.615 33.523 31.823 0.141 0.000 1.050 276 V HN 0.857 nan 8.190 nan 0.000 0.433 277 K N 1.656 122.146 120.400 0.151 0.000 2.154 277 K HA 0.729 5.049 4.320 0.000 0.000 0.264 277 K C 0.319 176.989 176.600 0.116 0.000 1.008 277 K CA 0.140 56.499 56.287 0.119 0.000 0.937 277 K CB 1.582 34.146 32.500 0.106 0.000 1.002 277 K HN 1.130 nan 8.250 nan 0.000 0.469 278 A N 3.944 126.785 122.820 0.034 0.000 2.445 278 A HA 0.213 4.533 4.320 0.000 0.000 0.242 278 A C -2.059 175.471 177.584 -0.089 0.000 1.075 278 A CA -1.076 50.914 52.037 -0.078 0.000 0.777 278 A CB -0.363 18.594 19.000 -0.071 0.000 1.013 278 A HN 0.459 nan 8.150 nan 0.000 0.493 279 P HA 0.385 nan 4.420 nan 0.000 0.271 279 P C 0.644 177.908 177.300 -0.061 0.000 1.218 279 P CA 1.419 64.431 63.100 -0.148 0.000 0.780 279 P CB 0.702 32.192 31.700 -0.351 0.000 0.901 280 G N 2.156 110.976 108.800 0.033 0.000 2.750 280 G HA2 -0.087 3.873 3.960 0.000 0.000 0.228 280 G HA3 -0.087 3.873 3.960 0.000 0.000 0.228 280 G C -0.770 174.224 174.900 0.157 0.000 1.367 280 G CA 0.003 45.147 45.100 0.074 0.000 0.871 280 G HN 0.744 nan 8.290 nan 0.000 0.560 281 F N -2.155 117.800 119.950 0.009 0.000 2.726 281 F HA 0.836 5.363 4.527 0.000 0.000 0.324 281 F C 1.116 176.926 175.800 0.015 0.000 1.140 281 F CA 0.255 58.262 58.000 0.012 0.000 0.964 281 F CB 0.887 39.900 39.000 0.022 0.000 1.399 281 F HN 2.465 nan 8.300 nan 0.000 0.491 282 G N 1.302 110.152 108.800 0.083 0.000 2.582 282 G HA2 -0.319 3.641 3.960 0.000 0.000 0.288 282 G HA3 -0.319 3.641 3.960 0.000 0.000 0.288 282 G C 0.284 175.117 174.900 -0.111 0.000 1.247 282 G CA 0.714 45.776 45.100 -0.063 0.000 0.972 282 G HN 0.883 nan 8.290 nan 0.000 0.557 283 D N 0.436 120.755 120.400 -0.135 0.000 2.144 283 D HA -0.048 4.592 4.640 0.000 0.000 0.200 283 D C 2.637 178.868 176.300 -0.114 0.000 0.978 283 D CA 1.361 55.304 54.000 -0.094 0.000 0.833 283 D CB -0.216 40.541 40.800 -0.071 0.000 0.961 283 D HN 0.522 nan 8.370 nan 0.000 0.470 284 R N 0.595 120.989 120.500 -0.176 0.000 2.105 284 R HA -0.069 4.271 4.340 0.000 0.000 0.239 284 R C 2.360 178.582 176.300 -0.130 0.000 1.135 284 R CA 0.860 56.865 56.100 -0.159 0.000 0.967 284 R CB -0.199 29.977 30.300 -0.207 0.000 0.861 284 R HN 0.120 nan 8.270 nan 0.000 0.442 285 R N 1.593 122.020 120.500 -0.121 0.000 2.103 285 R HA -0.186 4.154 4.340 0.000 0.000 0.242 285 R C 1.568 177.820 176.300 -0.080 0.000 1.142 285 R CA 1.815 57.866 56.100 -0.081 0.000 0.960 285 R CB 0.017 30.301 30.300 -0.028 0.000 0.858 285 R HN 0.183 nan 8.270 nan 0.000 0.439 286 K N -0.232 120.128 120.400 -0.067 0.000 2.031 286 K HA -0.039 4.281 4.320 0.000 0.000 0.205 286 K C 2.194 178.757 176.600 -0.062 0.000 1.049 286 K CA 1.200 57.454 56.287 -0.055 0.000 0.939 286 K CB -0.151 32.325 32.500 -0.041 0.000 0.717 286 K HN 0.202 nan 8.250 nan 0.000 0.438 287 A N 1.740 124.519 122.820 -0.069 0.000 1.865 287 A HA -0.189 4.131 4.320 0.000 0.000 0.217 287 A C 2.225 179.763 177.584 -0.076 0.000 1.191 287 A CA 1.687 53.684 52.037 -0.066 0.000 0.623 287 A CB -0.575 18.384 19.000 -0.069 0.000 0.826 287 A HN 0.175 nan 8.150 nan 0.000 0.444 288 M N -0.758 118.783 119.600 -0.098 0.000 2.108 288 M HA -0.142 4.338 4.480 0.000 0.000 0.261 288 M C 2.178 178.398 176.300 -0.134 0.000 1.066 288 M CA 1.430 56.656 55.300 -0.123 0.000 1.107 288 M CB -0.538 31.966 32.600 -0.160 0.000 1.356 288 M HN 0.384 nan 8.290 nan 0.000 0.406 289 L N 0.083 121.229 121.223 -0.128 0.000 2.127 289 L HA -0.259 4.082 4.340 0.000 0.000 0.211 289 L C 2.875 179.702 176.870 -0.071 0.000 1.089 289 L CA 1.289 56.062 54.840 -0.112 0.000 0.757 289 L CB -0.619 41.390 42.059 -0.084 0.000 0.899 289 L HN 0.481 nan 8.230 nan 0.000 0.434 290 Q N 0.318 120.082 119.800 -0.059 0.000 2.046 290 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 290 Q C 1.536 177.515 176.000 -0.034 0.000 0.975 290 Q CA 2.003 57.783 55.803 -0.039 0.000 0.836 290 Q CB -0.101 28.615 28.738 -0.036 0.000 0.896 290 Q HN 0.495 nan 8.270 nan 0.000 0.428 291 D N 0.975 121.349 120.400 -0.044 0.000 2.116 291 D HA -0.170 4.470 4.640 0.000 0.000 0.193 291 D C 2.126 178.413 176.300 -0.022 0.000 0.998 291 D CA 1.473 55.454 54.000 -0.033 0.000 0.836 291 D CB -0.481 40.294 40.800 -0.041 0.000 0.951 291 D HN 0.379 nan 8.370 nan 0.000 0.449 292 I N 1.107 121.654 120.570 -0.038 0.000 2.226 292 I HA -0.258 3.912 4.170 0.000 0.000 0.245 292 I C 2.507 178.628 176.117 0.007 0.000 1.100 292 I CA 0.987 62.280 61.300 -0.010 0.000 1.374 292 I CB -0.318 37.654 38.000 -0.046 0.000 1.057 292 I HN -0.063 nan 8.210 nan 0.000 0.413 293 A N 1.347 124.163 122.820 -0.006 0.000 1.851 293 A HA -0.256 4.064 4.320 0.000 0.000 0.216 293 A C 2.499 180.089 177.584 0.011 0.000 1.195 293 A CA 2.845 54.885 52.037 0.005 0.000 0.622 293 A CB -1.361 17.637 19.000 -0.004 0.000 0.831 293 A HN 0.521 nan 8.150 nan 0.000 0.444 294 T N -1.494 113.062 114.554 0.004 0.000 2.746 294 T HA -0.146 4.204 4.350 0.000 0.000 0.267 294 T C 1.846 176.553 174.700 0.011 0.000 1.039 294 T CA 1.361 63.464 62.100 0.006 0.000 1.142 294 T CB -0.531 68.337 68.868 -0.001 0.000 0.866 294 T HN 0.220 nan 8.240 nan 0.000 0.444 295 L N 2.564 123.795 121.223 0.013 0.000 2.042 295 L HA -0.076 4.264 4.340 0.000 0.000 0.210 295 L C 2.424 179.308 176.870 0.023 0.000 1.076 295 L CA 2.741 57.592 54.840 0.018 0.000 0.749 295 L CB -1.568 40.506 42.059 0.026 0.000 0.893 295 L HN 0.638 nan 8.230 nan 0.000 0.432 296 T N -4.049 110.522 114.554 0.030 0.000 3.081 296 T HA 0.251 4.601 4.350 0.000 0.000 0.250 296 T C 1.398 176.119 174.700 0.036 0.000 1.100 296 T CA 0.524 62.645 62.100 0.034 0.000 1.038 296 T CB 0.086 68.983 68.868 0.049 0.000 0.962 296 T HN 0.575 nan 8.240 nan 0.000 0.516 297 G N 0.565 109.383 108.800 0.030 0.000 2.162 297 G HA2 -0.081 3.879 3.960 0.000 0.000 0.260 297 G HA3 -0.081 3.879 3.960 0.000 0.000 0.260 297 G C 0.412 175.337 174.900 0.041 0.000 0.976 297 G CA -0.124 44.995 45.100 0.032 0.000 0.655 297 G HN 1.033 nan 8.290 nan 0.000 0.533 298 G N -0.923 107.904 108.800 0.045 0.000 2.531 298 G HA2 0.804 4.764 3.960 0.000 0.000 0.313 298 G HA3 0.804 4.764 3.960 0.000 0.000 0.313 298 G C 0.102 175.017 174.900 0.026 0.000 1.238 298 G CA 0.529 45.657 45.100 0.047 0.000 0.994 298 G HN 1.192 nan 8.290 nan 0.000 0.493 299 T N -2.469 112.096 114.554 0.018 0.000 2.885 299 T HA 0.591 4.941 4.350 0.000 0.000 0.285 299 T C -0.407 174.295 174.700 0.003 0.000 1.019 299 T CA -0.688 61.416 62.100 0.007 0.000 1.010 299 T CB 1.810 70.680 68.868 0.003 0.000 1.022 299 T HN 0.354 nan 8.240 nan 0.000 0.466 300 V N 2.485 122.397 119.914 -0.003 0.000 2.509 300 V HA 0.348 4.468 4.120 0.000 0.000 0.284 300 V C -0.056 176.034 176.094 -0.007 0.000 1.047 300 V CA -0.790 61.506 62.300 -0.007 0.000 0.952 300 V CB 0.807 32.622 31.823 -0.014 0.000 0.988 300 V HN 0.777 nan 8.190 nan 0.000 0.469 301 I N 4.731 125.298 120.570 -0.006 0.000 2.291 301 I HA 0.269 4.439 4.170 0.000 0.000 0.292 301 I C 0.458 176.572 176.117 -0.005 0.000 1.064 301 I CA 0.699 61.995 61.300 -0.006 0.000 1.269 301 I CB 1.165 39.161 38.000 -0.006 0.000 1.418 301 I HN 0.727 nan 8.210 nan 0.000 0.485 302 S N 3.882 119.579 115.700 -0.005 0.000 2.498 302 S HA 0.423 4.893 4.470 0.000 0.000 0.317 302 S C 0.673 175.272 174.600 -0.003 0.000 1.090 302 S CA -0.826 57.372 58.200 -0.004 0.000 1.089 302 S CB 1.294 64.490 63.200 -0.006 0.000 0.997 302 S HN 0.598 nan 8.310 nan 0.000 0.470 303 E N 2.148 122.348 120.200 -0.000 0.000 2.209 303 E HA -0.212 4.138 4.350 0.000 0.000 0.196 303 E C 1.319 177.918 176.600 -0.000 0.000 0.993 303 E CA 1.459 57.859 56.400 0.000 0.000 0.819 303 E CB -0.072 29.630 29.700 0.003 0.000 0.745 303 E HN 0.821 nan 8.360 nan 0.000 0.477 304 E N 0.382 120.582 120.200 -0.000 0.000 2.085 304 E HA -0.180 4.170 4.350 0.000 0.000 0.194 304 E C 1.652 178.251 176.600 -0.002 0.000 0.994 304 E CA 0.791 57.190 56.400 -0.001 0.000 0.801 304 E CB 0.046 29.745 29.700 -0.002 0.000 0.743 304 E HN 0.247 nan 8.360 nan 0.000 0.453 305 I N -0.294 120.274 120.570 -0.003 0.000 3.684 305 I HA 0.090 4.260 4.170 0.000 0.000 0.304 305 I C 1.421 177.536 176.117 -0.003 0.000 1.278 305 I CA 0.758 62.056 61.300 -0.004 0.000 1.272 305 I CB -0.642 37.355 38.000 -0.005 0.000 1.029 305 I HN 0.226 nan 8.210 nan 0.000 0.458 306 G N 1.241 110.039 108.800 -0.003 0.000 2.136 306 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 306 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 306 G C 0.371 175.269 174.900 -0.003 0.000 0.989 306 G CA -0.222 44.877 45.100 -0.002 0.000 0.682 306 G HN 0.178 nan 8.290 nan 0.000 0.522 307 M N 0.756 120.354 119.600 -0.004 0.000 2.238 307 M HA 0.303 4.783 4.480 0.000 0.000 0.350 307 M C 0.491 176.788 176.300 -0.005 0.000 1.321 307 M CA 0.728 56.025 55.300 -0.005 0.000 1.097 307 M CB 0.131 32.728 32.600 -0.006 0.000 1.713 307 M HN 0.297 nan 8.290 nan 0.000 0.455 308 E N 2.976 123.173 120.200 -0.006 0.000 2.165 308 E HA 0.282 4.632 4.350 0.000 0.000 0.266 308 E C 0.512 177.107 176.600 -0.009 0.000 0.889 308 E CA -0.405 55.991 56.400 -0.006 0.000 0.756 308 E CB 2.011 31.708 29.700 -0.006 0.000 1.131 308 E HN 0.621 nan 8.360 nan 0.000 0.411 309 L N 2.443 123.661 121.223 -0.007 0.000 2.265 309 L HA -0.193 4.147 4.340 0.000 0.000 0.215 309 L C 1.692 178.554 176.870 -0.013 0.000 1.117 309 L CA 1.321 56.155 54.840 -0.010 0.000 0.782 309 L CB -0.181 41.875 42.059 -0.006 0.000 0.914 309 L HN 0.626 nan 8.230 nan 0.000 0.441 310 E N 0.151 120.344 120.200 -0.010 0.000 2.204 310 E HA -0.218 4.132 4.350 0.000 0.000 0.195 310 E C 1.302 177.893 176.600 -0.015 0.000 0.990 310 E CA 0.946 57.339 56.400 -0.011 0.000 0.821 310 E CB 0.050 29.746 29.700 -0.008 0.000 0.750 310 E HN 0.470 nan 8.360 nan 0.000 0.477 311 K N 0.134 120.524 120.400 -0.016 0.000 2.414 311 K HA 0.283 4.603 4.320 0.000 0.000 0.204 311 K C -0.155 176.429 176.600 -0.026 0.000 1.026 311 K CA -0.221 56.054 56.287 -0.019 0.000 1.108 311 K CB 1.299 33.790 32.500 -0.015 0.000 0.855 311 K HN -0.067 nan 8.250 nan 0.000 0.517 312 A N 2.530 125.332 122.820 -0.030 0.000 2.475 312 A HA 0.099 4.419 4.320 0.000 0.000 0.293 312 A C 0.593 178.141 177.584 -0.060 0.000 1.252 312 A CA -0.133 51.881 52.037 -0.040 0.000 0.920 312 A CB -0.562 18.416 19.000 -0.037 0.000 1.125 312 A HN 0.295 nan 8.150 nan 0.000 0.528 313 T N 0.611 115.129 114.554 -0.061 0.000 2.847 313 T HA 0.434 4.784 4.350 0.000 0.000 0.279 313 T C 1.340 175.964 174.700 -0.127 0.000 0.984 313 T CA -0.731 61.320 62.100 -0.081 0.000 0.988 313 T CB 0.572 69.406 68.868 -0.056 0.000 1.040 313 T HN 0.353 nan 8.240 nan 0.000 0.528 314 L N 0.027 121.144 121.223 -0.177 0.000 2.129 314 L HA -0.114 4.226 4.340 0.000 0.000 0.212 314 L C 2.982 179.743 176.870 -0.182 0.000 1.087 314 L CA 1.746 56.398 54.840 -0.312 0.000 0.757 314 L CB -0.563 41.292 42.059 -0.339 0.000 0.896 314 L HN 0.885 nan 8.230 nan 0.000 0.434 315 E N -0.023 120.133 120.200 -0.073 0.000 2.265 315 E HA -0.226 4.124 4.350 0.000 0.000 0.196 315 E C 1.338 177.938 176.600 -0.000 0.000 0.996 315 E CA 0.985 57.380 56.400 -0.007 0.000 0.832 315 E CB 0.169 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 0.176 120.558 120.400 -0.030 0.000 2.234 316 D HA -0.033 4.608 4.640 0.000 0.000 0.205 316 D C 0.561 176.863 176.300 0.004 0.000 0.962 316 D CA 0.439 54.430 54.000 -0.015 0.000 0.855 316 D CB 0.082 40.865 40.800 -0.028 0.000 0.951 316 D HN 0.230 nan 8.370 nan 0.000 0.500 317 L N 1.114 122.326 121.223 -0.018 0.000 2.380 317 L HA 0.310 4.650 4.340 0.000 0.000 0.273 317 L C 1.357 178.347 176.870 0.200 0.000 1.138 317 L CA -0.490 54.382 54.840 0.053 0.000 0.832 317 L CB 0.911 42.921 42.059 -0.082 0.000 1.124 317 L HN -0.104 nan 8.230 nan 0.000 0.454 318 G N 1.983 110.897 108.800 0.189 0.000 2.543 318 G HA2 0.473 4.433 3.960 0.000 0.000 0.290 318 G HA3 0.473 4.433 3.960 0.000 0.000 0.290 318 G C -1.056 173.956 174.900 0.187 0.000 1.310 318 G CA -0.234 44.963 45.100 0.162 0.000 1.025 318 G HN 0.613 nan 8.290 nan 0.000 0.502 319 Q N -2.044 117.791 119.800 0.058 0.000 2.435 319 Q HA 0.576 4.916 4.340 0.000 0.000 0.282 319 Q C -1.458 174.512 176.000 -0.051 0.000 1.020 319 Q CA -0.843 54.922 55.803 -0.065 0.000 0.820 319 Q CB 2.292 30.897 28.738 -0.222 0.000 1.436 319 Q HN 0.953 nan 8.270 nan 0.000 0.395 320 A N 1.761 124.536 122.820 -0.076 0.000 2.572 320 A HA 0.371 4.691 4.320 0.000 0.000 0.295 320 A C -0.246 177.298 177.584 -0.067 0.000 1.072 320 A CA -0.543 51.465 52.037 -0.049 0.000 0.691 320 A CB 1.783 20.771 19.000 -0.020 0.000 1.291 320 A HN 0.844 nan 8.150 nan 0.000 0.404 321 K N -0.093 120.276 120.400 -0.051 0.000 2.103 321 K HA -0.077 4.243 4.320 0.000 0.000 0.207 321 K C 0.677 177.249 176.600 -0.047 0.000 1.048 321 K CA 1.635 57.891 56.287 -0.051 0.000 0.930 321 K CB 0.046 32.524 32.500 -0.036 0.000 0.716 321 K HN 0.630 nan 8.250 nan 0.000 0.444 322 R N -0.877 119.601 120.500 -0.038 0.000 2.664 322 R HA 0.296 4.636 4.340 0.000 0.000 0.266 322 R C -2.079 174.204 176.300 -0.028 0.000 1.046 322 R CA -0.703 55.378 56.100 -0.033 0.000 0.885 322 R CB 2.079 32.363 30.300 -0.026 0.000 1.254 322 R HN -0.083 nan 8.270 nan 0.000 0.465 323 V N 3.028 122.926 119.914 -0.028 0.000 2.686 323 V HA 0.514 4.634 4.120 0.000 0.000 0.306 323 V C -0.962 175.113 176.094 -0.031 0.000 1.065 323 V CA -0.745 61.536 62.300 -0.031 0.000 0.894 323 V CB 2.155 33.962 31.823 -0.027 0.000 1.004 323 V HN 0.493 nan 8.190 nan 0.000 0.424 324 V N 6.145 126.033 119.914 -0.043 0.000 2.444 324 V HA 0.588 4.708 4.120 0.000 0.000 0.294 324 V C -0.426 175.635 176.094 -0.055 0.000 1.022 324 V CA -0.343 61.939 62.300 -0.031 0.000 0.850 324 V CB 1.636 33.447 31.823 -0.022 0.000 0.992 324 V HN 0.707 nan 8.190 nan 0.000 0.426 325 I N 5.372 125.931 120.570 -0.017 0.000 2.603 325 I HA 0.653 4.823 4.170 0.000 0.000 0.300 325 I C -0.121 176.016 176.117 0.033 0.000 1.017 325 I CA -0.397 60.885 61.300 -0.030 0.000 1.098 325 I CB 2.225 40.236 38.000 0.019 0.000 1.279 325 I HN 0.799 nan 8.210 nan 0.000 0.437 326 N N 3.187 121.815 118.700 -0.119 0.000 3.439 326 N HA 0.343 5.083 4.740 0.000 0.000 0.343 326 N C 0.242 175.285 175.510 -0.778 0.000 1.597 326 N CA -0.759 52.184 53.050 -0.179 0.000 0.733 326 N CB 0.413 38.845 38.487 -0.092 0.000 1.973 326 N HN 0.218 nan 8.380 nan 0.000 0.646 327 K N -0.563 119.476 120.400 -0.602 0.000 2.059 327 K HA -0.112 4.208 4.320 0.000 0.000 0.212 327 K C -0.222 176.105 176.600 -0.455 0.000 1.050 327 K CA 2.462 58.382 56.287 -0.612 0.000 0.927 327 K CB -0.536 31.844 32.500 -0.200 0.000 0.714 327 K HN 0.817 nan 8.250 nan 0.000 0.447 328 D N -1.932 118.293 120.400 -0.292 0.000 2.785 328 D HA 0.151 4.791 4.640 0.000 0.000 0.324 328 D C -0.863 175.347 176.300 -0.149 0.000 1.523 328 D CA -0.537 53.356 54.000 -0.179 0.000 0.789 328 D CB 0.434 41.172 40.800 -0.103 0.000 1.171 328 D HN -0.136 nan 8.370 nan 0.000 0.447 329 T N -0.877 113.555 114.554 -0.204 0.000 2.942 329 T HA 0.613 4.963 4.350 0.000 0.000 0.327 329 T C -1.006 173.516 174.700 -0.296 0.000 1.360 329 T CA -0.637 61.335 62.100 -0.213 0.000 1.055 329 T CB 2.139 70.914 68.868 -0.156 0.000 1.261 329 T HN -0.109 nan 8.240 nan 0.000 0.485 330 T N 1.797 116.054 114.554 -0.494 0.000 2.879 330 T HA 0.653 5.003 4.350 0.000 0.000 0.290 330 T C -0.761 173.609 174.700 -0.550 0.000 0.993 330 T CA -0.513 61.237 62.100 -0.584 0.000 0.975 330 T CB 1.792 70.113 68.868 -0.912 0.000 0.981 330 T HN 0.625 nan 8.240 nan 0.000 0.439 331 T N 3.686 118.069 114.554 -0.284 0.000 2.815 331 T HA 0.562 4.912 4.350 0.000 0.000 0.289 331 T C -0.363 174.280 174.700 -0.095 0.000 1.000 331 T CA -0.568 61.432 62.100 -0.166 0.000 0.958 331 T CB 0.065 68.874 68.868 -0.098 0.000 0.944 331 T HN 0.482 nan 8.240 nan 0.000 0.442 332 I N 7.311 127.854 120.570 -0.044 0.000 2.281 332 I HA 0.254 4.424 4.170 0.000 0.000 0.293 332 I C 1.377 177.494 176.117 -0.000 0.000 1.085 332 I CA -0.284 61.017 61.300 0.001 0.000 1.257 332 I CB 0.822 38.858 38.000 0.060 0.000 1.430 332 I HN 0.711 nan 8.210 nan 0.000 0.489 333 I N 3.595 124.158 120.570 -0.012 0.000 2.286 333 I HA -0.112 4.058 4.170 0.000 0.000 0.245 333 I C 0.658 176.770 176.117 -0.009 0.000 1.104 333 I CA 1.377 62.670 61.300 -0.012 0.000 1.397 333 I CB 0.043 38.032 38.000 -0.018 0.000 1.072 333 I HN 0.568 nan 8.210 nan 0.000 0.417 334 D N 0.821 121.215 120.400 -0.011 0.000 2.364 334 D HA 0.237 4.877 4.640 0.000 0.000 0.251 334 D C -0.146 176.148 176.300 -0.011 0.000 1.282 334 D CA -0.167 53.826 54.000 -0.011 0.000 0.927 334 D CB 0.790 41.580 40.800 -0.018 0.000 1.267 334 D HN 0.112 nan 8.370 nan 0.000 0.531 335 G N 1.058 109.859 108.800 0.000 0.000 2.365 335 G HA2 0.217 4.177 3.960 0.000 0.000 0.249 335 G HA3 0.217 4.177 3.960 0.000 0.000 0.249 335 G C 1.039 175.938 174.900 -0.002 0.000 1.288 335 G CA -0.379 44.723 45.100 0.004 0.000 0.887 335 G HN 0.347 nan 8.290 nan 0.000 0.524 336 V N 3.575 123.486 119.914 -0.005 0.000 3.544 336 V HA 0.107 4.227 4.120 0.000 0.000 0.304 336 V C 1.918 178.015 176.094 0.006 0.000 1.256 336 V CA 0.356 62.652 62.300 -0.007 0.000 1.232 336 V CB -1.124 30.688 31.823 -0.018 0.000 1.065 336 V HN 0.786 nan 8.190 nan 0.000 0.423 337 G N 0.633 109.439 108.800 0.009 0.000 2.712 337 G HA2 0.249 4.209 3.960 0.000 0.000 0.258 337 G HA3 0.249 4.209 3.960 0.000 0.000 0.258 337 G C -0.347 174.558 174.900 0.008 0.000 1.241 337 G CA -0.344 44.763 45.100 0.012 0.000 0.923 337 G HN 0.472 nan 8.290 nan 0.000 0.548 338 E N -0.382 119.823 120.200 0.008 0.000 2.081 338 E HA 0.248 4.598 4.350 0.000 0.000 0.281 338 E C 0.843 177.445 176.600 0.004 0.000 0.986 338 E CA -0.488 55.916 56.400 0.006 0.000 0.796 338 E CB 1.752 31.456 29.700 0.007 0.000 1.085 338 E HN 0.575 nan 8.360 nan 0.000 0.398 339 E N 3.603 123.805 120.200 0.003 0.000 2.113 339 E HA -0.336 4.014 4.350 0.000 0.000 0.210 339 E C 1.605 178.206 176.600 0.001 0.000 1.040 339 E CA 2.382 58.783 56.400 0.002 0.000 0.847 339 E CB -0.144 29.556 29.700 0.001 0.000 0.755 339 E HN 0.603 nan 8.360 nan 0.000 0.459 340 A N 0.313 123.134 122.820 0.001 0.000 1.933 340 A HA -0.041 4.279 4.320 0.000 0.000 0.218 340 A C 2.433 180.017 177.584 0.000 0.000 1.175 340 A CA 2.364 54.401 52.037 0.000 0.000 0.628 340 A CB -1.012 17.988 19.000 0.001 0.000 0.814 340 A HN 0.416 nan 8.150 nan 0.000 0.444 341 A N 0.045 122.865 122.820 0.001 0.000 1.902 341 A HA -0.087 4.233 4.320 0.000 0.000 0.217 341 A C 2.117 179.701 177.584 -0.000 0.000 1.181 341 A CA 1.536 53.573 52.037 0.001 0.000 0.623 341 A CB -0.616 18.386 19.000 0.003 0.000 0.818 341 A HN 0.503 nan 8.150 nan 0.000 0.443 342 I N -0.616 119.954 120.570 0.001 0.000 2.226 342 I HA -0.324 3.846 4.170 0.000 0.000 0.245 342 I C 2.759 178.875 176.117 -0.001 0.000 1.100 342 I CA 1.652 62.953 61.300 0.001 0.000 1.374 342 I CB -0.482 37.520 38.000 0.003 0.000 1.057 342 I HN 0.431 nan 8.210 nan 0.000 0.413 343 Q N 0.519 120.319 119.800 -0.001 0.000 2.167 343 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 343 Q C 2.375 178.373 176.000 -0.003 0.000 0.970 343 Q CA 1.484 57.286 55.803 -0.002 0.000 0.855 343 Q CB -0.385 28.352 28.738 -0.002 0.000 0.911 343 Q HN 0.640 nan 8.270 nan 0.000 0.438 344 G N 0.848 109.646 108.800 -0.003 0.000 2.421 344 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 344 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 344 G C 1.516 176.413 174.900 -0.006 0.000 1.171 344 G CA 0.326 45.423 45.100 -0.004 0.000 0.775 344 G HN 0.066 nan 8.290 nan 0.000 0.543 345 R N 0.211 120.707 120.500 -0.006 0.000 2.073 345 R HA -0.028 4.312 4.340 0.000 0.000 0.234 345 R C 2.829 179.123 176.300 -0.011 0.000 1.134 345 R CA 0.997 57.091 56.100 -0.009 0.000 0.952 345 R CB -1.250 29.044 30.300 -0.010 0.000 0.850 345 R HN 0.322 nan 8.270 nan 0.000 0.433 346 V N 1.237 121.146 119.914 -0.009 0.000 2.324 346 V HA -0.279 3.841 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 2.010 64.304 62.300 -0.009 0.000 1.042 346 V CB -0.943 30.876 31.823 -0.006 0.000 0.650 346 V HN 0.352 nan 8.190 nan 0.000 0.450 347 A N -0.774 122.041 122.820 -0.008 0.000 1.873 347 A HA -0.281 4.039 4.320 0.000 0.000 0.215 347 A C 2.286 179.865 177.584 -0.009 0.000 1.186 347 A CA 1.925 53.958 52.037 -0.008 0.000 0.616 347 A CB -0.563 18.433 19.000 -0.006 0.000 0.823 347 A HN 0.597 nan 8.150 nan 0.000 0.442 348 Q N -0.178 119.616 119.800 -0.010 0.000 2.061 348 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 348 Q C 1.950 177.942 176.000 -0.014 0.000 0.984 348 Q CA 2.069 57.865 55.803 -0.011 0.000 0.846 348 Q CB -0.276 28.455 28.738 -0.012 0.000 0.902 348 Q HN 0.719 nan 8.270 nan 0.000 0.421 349 I N 0.055 120.616 120.570 -0.016 0.000 2.353 349 I HA -0.221 3.949 4.170 0.000 0.000 0.248 349 I C 2.736 178.842 176.117 -0.019 0.000 1.119 349 I CA 0.883 62.170 61.300 -0.021 0.000 1.417 349 I CB -0.420 37.565 38.000 -0.025 0.000 1.078 349 I HN 0.231 nan 8.210 nan 0.000 0.421 350 R N 1.127 121.618 120.500 -0.015 0.000 2.105 350 R HA -0.244 4.096 4.340 0.000 0.000 0.239 350 R C 2.338 178.631 176.300 -0.012 0.000 1.135 350 R CA 1.759 57.851 56.100 -0.014 0.000 0.967 350 R CB -0.216 30.077 30.300 -0.011 0.000 0.861 350 R HN 0.435 nan 8.270 nan 0.000 0.442 351 Q N 0.332 120.125 119.800 -0.011 0.000 2.046 351 Q HA -0.214 4.126 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 1.659 57.456 55.803 -0.009 0.000 0.836 351 Q CB 0.032 28.765 28.738 -0.008 0.000 0.896 351 Q HN 0.510 nan 8.270 nan 0.000 0.428 352 Q N 0.158 119.951 119.800 -0.013 0.000 2.135 352 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 352 Q C 2.136 178.127 176.000 -0.014 0.000 0.981 352 Q CA 1.648 57.443 55.803 -0.014 0.000 0.856 352 Q CB -0.164 28.563 28.738 -0.019 0.000 0.902 352 Q HN 0.502 nan 8.270 nan 0.000 0.425 353 I N 0.570 121.130 120.570 -0.017 0.000 2.226 353 I HA -0.230 3.940 4.170 0.000 0.000 0.245 353 I C 2.341 178.451 176.117 -0.011 0.000 1.100 353 I CA 0.875 62.165 61.300 -0.017 0.000 1.374 353 I CB -0.309 37.679 38.000 -0.019 0.000 1.057 353 I HN 0.153 nan 8.210 nan 0.000 0.413 354 E N 1.370 121.565 120.200 -0.009 0.000 2.153 354 E HA -0.211 4.139 4.350 0.000 0.000 0.194 354 E C 1.376 177.974 176.600 -0.004 0.000 0.988 354 E CA 1.206 57.603 56.400 -0.006 0.000 0.811 354 E CB -0.065 29.632 29.700 -0.005 0.000 0.746 354 E HN 0.693 nan 8.360 nan 0.000 0.466 355 E N -0.240 119.957 120.200 -0.004 0.000 2.423 355 E HA 0.411 4.761 4.350 0.000 0.000 0.198 355 E C -0.025 176.575 176.600 -0.000 0.000 1.038 355 E CA -0.293 56.106 56.400 -0.002 0.000 1.011 355 E CB 0.489 30.188 29.700 -0.003 0.000 1.118 355 E HN -0.043 nan 8.360 nan 0.000 0.451 356 A N 1.169 123.989 122.820 -0.000 0.000 2.371 356 A HA 0.265 4.585 4.320 0.000 0.000 0.257 356 A C 1.002 178.591 177.584 0.010 0.000 1.089 356 A CA -0.035 52.004 52.037 0.004 0.000 0.794 356 A CB 0.462 19.462 19.000 0.000 0.000 1.029 356 A HN 0.330 nan 8.150 nan 0.000 0.488 357 T N -1.642 112.922 114.554 0.016 0.000 3.129 357 T HA 0.450 4.800 4.350 0.000 0.000 0.267 357 T C 0.194 174.910 174.700 0.027 0.000 1.018 357 T CA 0.377 62.488 62.100 0.018 0.000 0.903 357 T CB -0.868 68.009 68.868 0.016 0.000 1.067 357 T HN 1.500 nan 8.240 nan 0.000 0.549 358 S N -0.825 114.897 115.700 0.037 0.000 2.567 358 S HA 0.367 4.837 4.470 0.000 0.000 0.270 358 S C -0.431 174.206 174.600 0.062 0.000 1.152 358 S CA -0.790 57.442 58.200 0.054 0.000 0.835 358 S CB 1.298 64.543 63.200 0.075 0.000 1.115 358 S HN -0.089 nan 8.310 nan 0.000 0.459 359 D N 0.408 120.850 120.400 0.069 0.000 2.117 359 D HA -0.113 4.527 4.640 0.000 0.000 0.197 359 D C 1.435 177.784 176.300 0.083 0.000 0.987 359 D CA 1.796 55.834 54.000 0.063 0.000 0.829 359 D CB -0.264 40.574 40.800 0.063 0.000 0.961 359 D HN 0.661 nan 8.370 nan 0.000 0.460 360 Y N 2.197 122.497 120.300 -0.001 0.000 2.128 360 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 360 Y C 1.834 177.728 175.900 -0.011 0.000 1.154 360 Y CA 1.782 59.881 58.100 -0.003 0.000 1.149 360 Y CB -0.107 38.353 38.460 -0.000 0.000 0.976 360 Y HN -0.150 nan 8.280 nan 0.000 0.505 361 D N -0.221 120.229 120.400 0.083 0.000 2.084 361 D HA -0.203 4.437 4.640 0.000 0.000 0.194 361 D C 2.299 178.553 176.300 -0.077 0.000 0.990 361 D CA 1.612 55.605 54.000 -0.012 0.000 0.826 361 D CB -0.528 40.297 40.800 0.043 0.000 0.971 361 D HN 0.344 nan 8.370 nan 0.000 0.453 362 R N 0.990 121.467 120.500 -0.038 0.000 2.094 362 R HA -0.191 4.149 4.340 0.000 0.000 0.239 362 R C 1.990 178.246 176.300 -0.073 0.000 1.137 362 R CA 1.686 57.760 56.100 -0.042 0.000 0.943 362 R CB -0.076 30.213 30.300 -0.017 0.000 0.850 362 R HN 0.228 nan 8.270 nan 0.000 0.433 363 E N 0.636 120.781 120.200 -0.092 0.000 2.021 363 E HA -0.276 4.074 4.350 0.000 0.000 0.200 363 E C 2.030 178.540 176.600 -0.150 0.000 1.015 363 E CA 2.303 58.637 56.400 -0.111 0.000 0.824 363 E CB -0.182 29.447 29.700 -0.119 0.000 0.762 363 E HN 0.526 nan 8.360 nan 0.000 0.454 364 K N 0.777 121.023 120.400 -0.257 0.000 2.103 364 K HA -0.146 4.174 4.320 0.000 0.000 0.207 364 K C 2.155 178.663 176.600 -0.152 0.000 1.048 364 K CA 1.126 57.265 56.287 -0.246 0.000 0.930 364 K CB -0.179 32.087 32.500 -0.390 0.000 0.716 364 K HN 0.029 nan 8.250 nan 0.000 0.444 365 L N 2.453 123.599 121.223 -0.129 0.000 2.017 365 L HA -0.188 4.152 4.340 0.000 0.000 0.208 365 L C 2.807 179.639 176.870 -0.063 0.000 1.073 365 L CA 2.165 56.955 54.840 -0.083 0.000 0.745 365 L CB -1.264 40.757 42.059 -0.064 0.000 0.894 365 L HN 0.555 nan 8.230 nan 0.000 0.432 366 Q N -1.087 118.678 119.800 -0.059 0.000 2.369 366 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 366 Q C 1.542 177.519 176.000 -0.038 0.000 0.963 366 Q CA 0.871 56.650 55.803 -0.041 0.000 0.894 366 Q CB -0.226 28.492 28.738 -0.033 0.000 0.965 366 Q HN 0.533 nan 8.270 nan 0.000 0.475 367 E N 1.231 121.400 120.200 -0.051 0.000 2.150 367 E HA -0.096 4.254 4.350 0.000 0.000 0.193 367 E C 2.032 178.614 176.600 -0.030 0.000 0.985 367 E CA 0.648 57.025 56.400 -0.039 0.000 0.814 367 E CB 0.107 29.776 29.700 -0.052 0.000 0.752 367 E HN 0.372 nan 8.360 nan 0.000 0.466 368 R N 0.416 120.892 120.500 -0.041 0.000 2.062 368 R HA -0.096 4.245 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 1.394 57.473 56.100 -0.035 0.000 0.960 368 R CB -0.467 29.804 30.300 -0.049 0.000 0.855 368 R HN 0.164 nan 8.270 nan 0.000 0.432 369 V N -1.344 118.556 119.914 -0.024 0.000 2.515 369 V HA -0.082 4.038 4.120 0.000 0.000 0.250 369 V C 2.234 178.322 176.094 -0.009 0.000 1.058 369 V CA 1.715 64.005 62.300 -0.016 0.000 1.064 369 V CB -0.868 30.945 31.823 -0.017 0.000 0.675 369 V HN 0.253 nan 8.190 nan 0.000 0.461 370 A N 0.761 123.575 122.820 -0.009 0.000 1.902 370 A HA -0.180 4.140 4.320 0.000 0.000 0.217 370 A C 2.333 179.919 177.584 0.005 0.000 1.181 370 A CA 2.224 54.260 52.037 -0.003 0.000 0.623 370 A CB -0.568 18.430 19.000 -0.004 0.000 0.818 370 A HN 0.629 nan 8.150 nan 0.000 0.443 371 K N -0.540 119.865 120.400 0.008 0.000 2.002 371 K HA -0.032 4.288 4.320 0.000 0.000 0.209 371 K C 1.992 178.605 176.600 0.020 0.000 1.048 371 K CA 1.381 57.682 56.287 0.022 0.000 0.930 371 K CB -0.399 32.122 32.500 0.035 0.000 0.714 371 K HN 0.438 nan 8.250 nan 0.000 0.438 372 L N 0.448 121.678 121.223 0.011 0.000 1.988 372 L HA -0.159 4.181 4.340 0.000 0.000 0.207 372 L C 2.493 179.367 176.870 0.007 0.000 1.071 372 L CA 1.242 56.088 54.840 0.009 0.000 0.744 372 L CB -0.453 41.607 42.059 0.002 0.000 0.893 372 L HN 0.222 nan 8.230 nan 0.000 0.433 373 A N -0.397 122.425 122.820 0.003 0.000 2.168 373 A HA -0.016 4.304 4.320 0.000 0.000 0.215 373 A C 2.216 179.802 177.584 0.003 0.000 1.152 373 A CA 1.211 53.249 52.037 0.001 0.000 0.716 373 A CB -0.816 18.183 19.000 -0.002 0.000 0.794 373 A HN 0.490 nan 8.150 nan 0.000 0.465 374 G N -0.542 108.261 108.800 0.005 0.000 2.394 374 G HA2 0.368 4.328 3.960 0.000 0.000 0.214 374 G HA3 0.368 4.328 3.960 0.000 0.000 0.214 374 G C 1.121 176.025 174.900 0.006 0.000 1.176 374 G CA 0.652 45.755 45.100 0.005 0.000 0.786 374 G HN 1.689 nan 8.290 nan 0.000 0.533 375 G N -1.767 107.038 108.800 0.008 0.000 2.829 375 G HA2 0.050 4.010 3.960 0.000 0.000 0.628 375 G HA3 0.050 4.010 3.960 0.000 0.000 0.628 375 G C -0.695 174.208 174.900 0.006 0.000 1.412 375 G CA -0.366 44.738 45.100 0.007 0.000 0.864 375 G HN 1.000 nan 8.290 nan 0.000 0.544 376 V N 0.471 120.387 119.914 0.003 0.000 2.540 376 V HA 0.754 4.875 4.120 0.000 0.000 0.302 376 V C 0.805 176.896 176.094 -0.004 0.000 1.035 376 V CA -0.098 62.202 62.300 -0.001 0.000 0.873 376 V CB 1.564 33.385 31.823 -0.002 0.000 0.992 376 V HN 2.062 nan 8.190 nan 0.000 0.428 377 A N 4.663 127.479 122.820 -0.006 0.000 2.269 377 A HA 0.691 5.011 4.320 0.000 0.000 0.302 377 A C -0.424 177.152 177.584 -0.013 0.000 1.266 377 A CA -0.334 51.697 52.037 -0.009 0.000 0.894 377 A CB 0.472 19.467 19.000 -0.010 0.000 1.147 377 A HN 0.700 nan 8.150 nan 0.000 0.537 378 V N 5.134 125.040 119.914 -0.013 0.000 2.350 378 V HA 0.271 4.391 4.120 0.000 0.000 0.276 378 V C 0.066 176.150 176.094 -0.018 0.000 1.028 378 V CA -0.123 62.168 62.300 -0.016 0.000 0.860 378 V CB 0.885 32.699 31.823 -0.015 0.000 0.990 378 V HN 0.727 nan 8.190 nan 0.000 0.453 379 I N 5.926 126.483 120.570 -0.022 0.000 2.331 379 I HA 0.403 4.573 4.170 0.000 0.000 0.292 379 I C 0.095 176.199 176.117 -0.021 0.000 0.998 379 I CA -0.559 60.728 61.300 -0.023 0.000 1.267 379 I CB 1.119 39.101 38.000 -0.030 0.000 1.386 379 I HN 0.414 nan 8.210 nan 0.000 0.476 380 K N 6.677 127.066 120.400 -0.018 0.000 2.389 380 K HA 0.356 4.676 4.320 0.000 0.000 0.261 380 K C -0.791 175.799 176.600 -0.016 0.000 1.014 380 K CA -0.660 55.617 56.287 -0.017 0.000 0.920 380 K CB 1.871 34.362 32.500 -0.014 0.000 1.149 380 K HN 0.301 nan 8.250 nan 0.000 0.444 381 V N 2.811 122.714 119.914 -0.017 0.000 2.397 381 V HA 0.153 4.273 4.120 0.000 0.000 0.262 381 V C 1.042 177.128 176.094 -0.013 0.000 1.047 381 V CA -0.344 61.946 62.300 -0.017 0.000 1.003 381 V CB 0.447 32.258 31.823 -0.019 0.000 1.037 381 V HN 0.789 nan 8.190 nan 0.000 0.480 382 G N 3.412 112.205 108.800 -0.012 0.000 2.462 382 G HA2 0.822 4.782 3.960 0.000 0.000 0.319 382 G HA3 0.822 4.782 3.960 0.000 0.000 0.319 382 G C -0.391 174.503 174.900 -0.010 0.000 1.171 382 G CA 0.173 45.267 45.100 -0.010 0.000 0.920 382 G HN 1.163 nan 8.290 nan 0.000 0.499 383 A N -0.937 121.878 122.820 -0.008 0.000 2.536 383 A HA 0.771 5.091 4.320 0.000 0.000 0.293 383 A C 0.783 178.363 177.584 -0.006 0.000 1.119 383 A CA 0.437 52.470 52.037 -0.007 0.000 0.654 383 A CB 0.354 19.349 19.000 -0.007 0.000 1.291 383 A HN 1.784 nan 8.150 nan 0.000 0.439 384 A N -0.664 122.152 122.820 -0.006 0.000 1.975 384 A HA 0.449 4.769 4.320 0.000 0.000 0.215 384 A C 1.228 178.809 177.584 -0.004 0.000 1.170 384 A CA 2.267 54.301 52.037 -0.005 0.000 0.656 384 A CB -0.513 18.484 19.000 -0.004 0.000 0.821 384 A HN 2.161 nan 8.150 nan 0.000 0.449 385 T N -4.411 110.141 114.554 -0.004 0.000 2.906 385 T HA 0.461 4.811 4.350 0.000 0.000 0.295 385 T C 0.384 175.081 174.700 -0.004 0.000 1.075 385 T CA 0.035 62.133 62.100 -0.003 0.000 1.005 385 T CB 1.902 70.768 68.868 -0.003 0.000 1.136 385 T HN 0.229 nan 8.240 nan 0.000 0.498 386 E N 0.518 120.716 120.200 -0.003 0.000 2.160 386 E HA -0.135 4.215 4.350 0.000 0.000 0.195 386 E C 1.727 178.326 176.600 -0.003 0.000 0.991 386 E CA 1.341 57.739 56.400 -0.003 0.000 0.810 386 E CB -0.148 29.550 29.700 -0.002 0.000 0.742 386 E HN 0.576 nan 8.360 nan 0.000 0.466 387 V N 1.061 120.973 119.914 -0.002 0.000 2.270 387 V HA -0.245 3.875 4.120 0.000 0.000 0.245 387 V C 2.100 178.192 176.094 -0.003 0.000 1.043 387 V CA 2.166 64.465 62.300 -0.002 0.000 1.014 387 V CB -0.647 31.175 31.823 -0.001 0.000 0.645 387 V HN 0.264 nan 8.190 nan 0.000 0.447 388 E N -0.154 120.043 120.200 -0.004 0.000 2.058 388 E HA -0.278 4.072 4.350 0.000 0.000 0.194 388 E C 2.236 178.832 176.600 -0.007 0.000 0.997 388 E CA 1.728 58.125 56.400 -0.005 0.000 0.801 388 E CB -0.315 29.382 29.700 -0.005 0.000 0.746 388 E HN 0.423 nan 8.360 nan 0.000 0.450 389 M N 1.136 120.732 119.600 -0.007 0.000 2.082 389 M HA -0.217 4.263 4.480 0.000 0.000 0.258 389 M C 1.693 177.987 176.300 -0.009 0.000 1.069 389 M CA 1.693 56.988 55.300 -0.008 0.000 1.102 389 M CB -0.239 32.356 32.600 -0.007 0.000 1.336 389 M HN -0.109 nan 8.290 nan 0.000 0.404 390 K N 0.586 120.982 120.400 -0.007 0.000 2.097 390 K HA -0.120 4.200 4.320 0.000 0.000 0.206 390 K C 1.880 178.476 176.600 -0.007 0.000 1.049 390 K CA 1.517 57.800 56.287 -0.006 0.000 0.933 390 K CB -0.515 31.983 32.500 -0.004 0.000 0.717 390 K HN 0.595 nan 8.250 nan 0.000 0.442 391 E N 0.565 120.761 120.200 -0.006 0.000 2.046 391 E HA -0.140 4.210 4.350 0.000 0.000 0.190 391 E C 2.095 178.689 176.600 -0.009 0.000 0.982 391 E CA 0.874 57.270 56.400 -0.006 0.000 0.800 391 E CB -0.021 29.676 29.700 -0.005 0.000 0.756 391 E HN 0.219 nan 8.360 nan 0.000 0.449 392 K N 1.748 122.142 120.400 -0.011 0.000 2.057 392 K HA -0.215 4.105 4.320 0.000 0.000 0.207 392 K C 2.187 178.777 176.600 -0.018 0.000 1.049 392 K CA 1.361 57.640 56.287 -0.014 0.000 0.931 392 K CB 0.010 32.502 32.500 -0.013 0.000 0.714 392 K HN -0.110 nan 8.250 nan 0.000 0.440 393 K N 0.184 120.574 120.400 -0.017 0.000 2.063 393 K HA -0.177 4.143 4.320 0.000 0.000 0.208 393 K C 1.941 178.527 176.600 -0.024 0.000 1.048 393 K CA 1.396 57.670 56.287 -0.021 0.000 0.928 393 K CB -0.210 32.280 32.500 -0.017 0.000 0.713 393 K HN 0.246 nan 8.250 nan 0.000 0.442 394 A N 1.391 124.201 122.820 -0.016 0.000 1.877 394 A HA -0.158 4.162 4.320 0.000 0.000 0.216 394 A C 2.111 179.685 177.584 -0.017 0.000 1.186 394 A CA 1.439 53.469 52.037 -0.011 0.000 0.620 394 A CB -0.496 18.502 19.000 -0.004 0.000 0.822 394 A HN 0.328 nan 8.150 nan 0.000 0.443 395 R N -0.695 119.794 120.500 -0.018 0.000 2.091 395 R HA -0.110 4.231 4.340 0.000 0.000 0.238 395 R C 2.060 178.338 176.300 -0.036 0.000 1.136 395 R CA 1.570 57.658 56.100 -0.020 0.000 0.959 395 R CB -0.579 29.711 30.300 -0.017 0.000 0.856 395 R HN 0.413 nan 8.270 nan 0.000 0.437 396 V N 1.290 121.177 119.914 -0.044 0.000 2.343 396 V HA -0.235 3.885 4.120 0.000 0.000 0.247 396 V C 1.967 177.997 176.094 -0.108 0.000 1.051 396 V CA 1.846 64.109 62.300 -0.063 0.000 1.036 396 V CB -0.436 31.355 31.823 -0.054 0.000 0.654 396 V HN 0.382 nan 8.190 nan 0.000 0.451 397 E N -0.105 120.027 120.200 -0.112 0.000 2.077 397 E HA -0.222 4.128 4.350 0.000 0.000 0.193 397 E C 1.953 178.394 176.600 -0.265 0.000 0.989 397 E CA 1.459 57.737 56.400 -0.202 0.000 0.800 397 E CB -0.196 29.450 29.700 -0.090 0.000 0.746 397 E HN 0.602 nan 8.360 nan 0.000 0.452 398 D N 0.662 121.011 120.400 -0.085 0.000 2.084 398 D HA -0.115 4.525 4.640 0.000 0.000 0.196 398 D C 1.983 178.264 176.300 -0.032 0.000 0.985 398 D CA 1.426 55.424 54.000 -0.003 0.000 0.826 398 D CB -0.422 40.389 40.800 0.018 0.000 0.978 398 D HN 0.148 nan 8.370 nan 0.000 0.456 399 A N 0.845 123.635 122.820 -0.050 0.000 1.940 399 A HA -0.171 4.149 4.320 0.000 0.000 0.219 399 A C 2.160 179.707 177.584 -0.061 0.000 1.176 399 A CA 1.148 53.162 52.037 -0.039 0.000 0.631 399 A CB -0.764 18.213 19.000 -0.037 0.000 0.814 399 A HN 0.241 nan 8.150 nan 0.000 0.446 400 L N -0.429 120.712 121.223 -0.137 0.000 2.042 400 L HA -0.188 4.152 4.340 0.000 0.000 0.210 400 L C 2.223 179.026 176.870 -0.112 0.000 1.076 400 L CA 2.522 57.265 54.840 -0.161 0.000 0.749 400 L CB -0.940 40.965 42.059 -0.257 0.000 0.893 400 L HN 0.601 nan 8.230 nan 0.000 0.432 401 H N -1.268 117.799 119.070 -0.004 0.000 2.357 401 H HA 0.010 4.566 4.556 0.000 0.000 0.301 401 H C 2.174 177.503 175.328 0.001 0.000 1.082 401 H CA 0.919 56.965 56.048 -0.002 0.000 1.342 401 H CB -0.107 29.653 29.762 -0.003 0.000 1.389 401 H HN 0.503 nan 8.280 nan 0.000 0.511 402 A N 0.393 123.279 122.820 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 2.118 54.193 52.037 0.063 0.000 0.623 402 A CB -0.905 18.119 19.000 0.039 0.000 0.818 402 A HN 0.374 nan 8.150 nan 0.000 0.443 403 T N -0.738 113.832 114.554 0.027 0.000 2.777 403 T HA -0.107 4.243 4.350 0.000 0.000 0.266 403 T C 2.106 176.820 174.700 0.023 0.000 1.040 403 T CA 1.572 63.681 62.100 0.016 0.000 1.141 403 T CB -0.215 68.653 68.868 0.000 0.000 0.868 403 T HN 0.497 nan 8.240 nan 0.000 0.444 404 R N 2.123 122.644 120.500 0.035 0.000 2.081 404 R HA 0.083 4.423 4.340 0.000 0.000 0.235 404 R C 2.318 178.642 176.300 0.039 0.000 1.131 404 R CA 1.829 57.952 56.100 0.040 0.000 0.960 404 R CB -1.068 29.269 30.300 0.062 0.000 0.856 404 R HN 0.333 nan 8.270 nan 0.000 0.436 405 A N 0.074 122.923 122.820 0.047 0.000 1.972 405 A HA 0.022 4.342 4.320 0.000 0.000 0.219 405 A C 2.345 179.946 177.584 0.029 0.000 1.169 405 A CA 1.660 53.720 52.037 0.038 0.000 0.635 405 A CB -0.904 18.122 19.000 0.042 0.000 0.810 405 A HN 0.492 nan 8.150 nan 0.000 0.446 406 A N -0.024 122.812 122.820 0.027 0.000 1.930 406 A HA 0.040 4.360 4.320 0.000 0.000 0.217 406 A C 2.313 179.907 177.584 0.017 0.000 1.175 406 A CA 1.922 53.971 52.037 0.020 0.000 0.627 406 A CB -1.146 17.864 19.000 0.018 0.000 0.815 406 A HN 1.134 nan 8.150 nan 0.000 0.443 407 V N -1.907 118.017 119.914 0.017 0.000 2.427 407 V HA -0.209 3.911 4.120 0.000 0.000 0.248 407 V C 1.854 177.957 176.094 0.014 0.000 1.051 407 V CA 2.267 64.575 62.300 0.014 0.000 1.048 407 V CB -0.984 30.847 31.823 0.012 0.000 0.666 407 V HN 0.596 nan 8.190 nan 0.000 0.456 408 E N 0.672 120.882 120.200 0.017 0.000 2.047 408 E HA -0.143 4.207 4.350 0.000 0.000 0.191 408 E C 1.781 178.390 176.600 0.014 0.000 0.987 408 E CA 1.808 58.218 56.400 0.016 0.000 0.799 408 E CB -0.051 29.660 29.700 0.019 0.000 0.752 408 E HN 0.775 nan 8.360 nan 0.000 0.449 409 E N -0.919 119.290 120.200 0.015 0.000 2.715 409 E HA 0.242 4.592 4.350 0.000 0.000 0.224 409 E C 0.149 176.757 176.600 0.013 0.000 0.962 409 E CA 0.106 56.514 56.400 0.013 0.000 1.145 409 E CB 1.719 31.426 29.700 0.013 0.000 1.083 409 E HN 0.245 nan 8.360 nan 0.000 0.506 410 G N 0.580 109.388 108.800 0.014 0.000 2.548 410 G HA2 -0.175 3.785 3.960 0.000 0.000 0.208 410 G HA3 -0.175 3.785 3.960 0.000 0.000 0.208 410 G C -1.041 173.869 174.900 0.015 0.000 1.308 410 G CA -0.411 44.697 45.100 0.014 0.000 0.924 410 G HN 0.127 nan 8.290 nan 0.000 0.540 411 V N -0.333 119.590 119.914 0.015 0.000 3.049 411 V HA 0.841 4.961 4.120 0.000 0.000 0.309 411 V C 0.058 176.162 176.094 0.017 0.000 1.148 411 V CA 0.230 62.539 62.300 0.016 0.000 0.990 411 V CB 2.013 33.844 31.823 0.014 0.000 1.039 411 V HN 2.130 nan 8.190 nan 0.000 0.430 412 V N 1.628 121.553 119.914 0.017 0.000 3.159 412 V HA 0.957 5.077 4.120 0.000 0.000 0.308 412 V C 0.079 176.184 176.094 0.019 0.000 1.190 412 V CA -0.838 61.473 62.300 0.019 0.000 1.037 412 V CB 1.584 33.419 31.823 0.020 0.000 1.060 412 V HN 1.540 nan 8.190 nan 0.000 0.437 413 A N 1.454 124.288 122.820 0.022 0.000 2.561 413 A HA 0.554 4.874 4.320 0.000 0.000 0.251 413 A C 0.975 178.568 177.584 0.015 0.000 1.062 413 A CA 0.827 52.876 52.037 0.020 0.000 0.761 413 A CB -0.825 18.192 19.000 0.027 0.000 0.986 413 A HN 2.009 nan 8.150 nan 0.000 0.510 414 G N 1.198 110.003 108.800 0.008 0.000 2.489 414 G HA2 0.519 4.479 3.960 0.000 0.000 0.271 414 G HA3 0.519 4.479 3.960 0.000 0.000 0.271 414 G C 1.190 176.094 174.900 0.005 0.000 1.427 414 G CA -0.047 45.057 45.100 0.006 0.000 1.057 414 G HN 2.266 nan 8.290 nan 0.000 0.532 415 G N -2.156 106.647 108.800 0.005 0.000 2.225 415 G HA2 0.222 4.182 3.960 0.000 0.000 0.267 415 G HA3 0.222 4.182 3.960 0.000 0.000 0.267 415 G C 1.464 176.375 174.900 0.019 0.000 1.024 415 G CA 1.138 46.244 45.100 0.011 0.000 0.784 415 G HN 2.482 nan 8.290 nan 0.000 0.507 416 G N -2.883 105.926 108.800 0.016 0.000 2.153 416 G HA2 -0.178 3.782 3.960 0.000 0.000 0.252 416 G HA3 -0.178 3.782 3.960 0.000 0.000 0.252 416 G C 1.206 176.117 174.900 0.018 0.000 0.994 416 G CA 1.090 46.199 45.100 0.016 0.000 0.698 416 G HN 1.480 nan 8.290 nan 0.000 0.521 417 V N 0.117 120.043 119.914 0.019 0.000 2.535 417 V HA 0.152 4.272 4.120 0.000 0.000 0.246 417 V C 3.111 179.222 176.094 0.029 0.000 1.045 417 V CA 2.432 64.746 62.300 0.023 0.000 1.058 417 V CB -0.718 31.116 31.823 0.017 0.000 0.689 417 V HN 0.796 nan 8.190 nan 0.000 0.461 418 A N 0.264 123.099 122.820 0.026 0.000 1.883 418 A HA -0.190 4.130 4.320 0.000 0.000 0.217 418 A C 2.231 179.831 177.584 0.026 0.000 1.186 418 A CA 1.924 53.978 52.037 0.027 0.000 0.624 418 A CB -0.603 18.411 19.000 0.023 0.000 0.822 418 A HN 0.481 nan 8.150 nan 0.000 0.444 419 L N -1.048 120.188 121.223 0.022 0.000 2.046 419 L HA -0.113 4.227 4.340 0.000 0.000 0.208 419 L C 2.492 179.375 176.870 0.022 0.000 1.077 419 L CA 1.379 56.231 54.840 0.020 0.000 0.747 419 L CB -0.317 41.753 42.059 0.018 0.000 0.896 419 L HN 0.475 nan 8.230 nan 0.000 0.432 420 I N -0.649 119.936 120.570 0.024 0.000 2.830 420 I HA -0.237 3.933 4.170 0.000 0.000 0.263 420 I C 2.632 178.769 176.117 0.035 0.000 1.230 420 I CA 0.543 61.859 61.300 0.027 0.000 1.480 420 I CB 0.062 38.078 38.000 0.027 0.000 1.095 420 I HN 0.186 nan 8.210 nan 0.000 0.455 421 R N 0.648 121.171 120.500 0.039 0.000 2.056 421 R HA -0.130 4.210 4.340 0.000 0.000 0.227 421 R C 2.277 178.598 176.300 0.036 0.000 1.149 421 R CA 2.326 58.454 56.100 0.046 0.000 0.937 421 R CB -0.845 29.485 30.300 0.050 0.000 0.835 421 R HN 0.337 nan 8.270 nan 0.000 0.430 422 V N -0.775 119.156 119.914 0.029 0.000 2.469 422 V HA -0.117 4.003 4.120 0.000 0.000 0.251 422 V C 2.102 178.208 176.094 0.020 0.000 1.064 422 V CA 1.897 64.210 62.300 0.022 0.000 1.066 422 V CB -1.255 30.579 31.823 0.018 0.000 0.667 422 V HN 0.380 nan 8.190 nan 0.000 0.461 423 A N 1.724 124.557 122.820 0.020 0.000 1.898 423 A HA -0.131 4.189 4.320 0.000 0.000 0.216 423 A C 2.563 180.159 177.584 0.019 0.000 1.181 423 A CA 2.390 54.438 52.037 0.018 0.000 0.620 423 A CB -1.060 17.950 19.000 0.017 0.000 0.819 423 A HN 0.946 nan 8.150 nan 0.000 0.442 424 S N 0.199 115.913 115.700 0.024 0.000 2.419 424 S HA -0.157 4.313 4.470 0.000 0.000 0.233 424 S C 1.727 176.339 174.600 0.021 0.000 1.016 424 S CA 1.401 59.616 58.200 0.024 0.000 0.974 424 S CB -0.279 62.941 63.200 0.033 0.000 0.786 424 S HN 0.647 nan 8.310 nan 0.000 0.492 425 K N 1.420 121.832 120.400 0.020 0.000 2.031 425 K HA 0.172 4.492 4.320 0.000 0.000 0.205 425 K C 1.405 178.012 176.600 0.013 0.000 1.049 425 K CA 0.939 57.236 56.287 0.017 0.000 0.939 425 K CB -0.455 32.055 32.500 0.017 0.000 0.717 425 K HN 0.351 nan 8.250 nan 0.000 0.438 426 L N 1.388 122.618 121.223 0.012 0.000 2.762 426 L HA 0.043 4.383 4.340 0.000 0.000 0.250 426 L C 1.757 178.632 176.870 0.008 0.000 1.160 426 L CA -0.356 54.490 54.840 0.009 0.000 0.951 426 L CB -0.641 41.423 42.059 0.009 0.000 1.148 426 L HN 0.174 nan 8.230 nan 0.000 0.424 427 A N -0.505 122.320 122.820 0.009 0.000 2.172 427 A HA -0.129 4.191 4.320 0.000 0.000 0.216 427 A C 1.593 179.180 177.584 0.006 0.000 1.154 427 A CA 1.132 53.174 52.037 0.008 0.000 0.701 427 A CB -0.138 18.868 19.000 0.009 0.000 0.789 427 A HN 0.373 nan 8.150 nan 0.000 0.465 428 D N -1.097 119.307 120.400 0.006 0.000 2.398 428 D HA 0.146 4.786 4.640 0.000 0.000 0.210 428 D C 0.105 176.407 176.300 0.004 0.000 1.094 428 D CA -0.247 53.755 54.000 0.004 0.000 0.839 428 D CB 0.141 40.944 40.800 0.004 0.000 0.963 428 D HN 0.326 nan 8.370 nan 0.000 0.506 429 L N 1.950 123.176 121.223 0.004 0.000 2.490 429 L HA 0.094 4.434 4.340 0.000 0.000 0.274 429 L C 0.196 177.068 176.870 0.003 0.000 1.201 429 L CA 0.643 55.485 54.840 0.004 0.000 0.869 429 L CB 0.155 42.217 42.059 0.004 0.000 1.123 429 L HN -0.199 nan 8.230 nan 0.000 0.484 430 R N 2.931 123.432 120.500 0.003 0.000 2.869 430 R HA 0.803 5.143 4.340 0.000 0.000 0.263 430 R C -0.389 175.912 176.300 0.002 0.000 1.066 430 R CA -0.430 55.672 56.100 0.003 0.000 0.960 430 R CB 1.290 31.591 30.300 0.002 0.000 1.221 430 R HN 0.796 nan 8.270 nan 0.000 0.474 431 G N -0.658 108.143 108.800 0.002 0.000 3.105 431 G HA2 0.254 4.214 3.960 0.000 0.000 0.277 431 G HA3 0.254 4.214 3.960 0.000 0.000 0.277 431 G C -0.050 174.851 174.900 0.002 0.000 1.375 431 G CA -0.425 44.676 45.100 0.002 0.000 0.962 431 G HN 0.379 nan 8.290 nan 0.000 0.541 432 Q N -0.640 119.161 119.800 0.002 0.000 2.297 432 Q HA -0.059 4.281 4.340 0.000 0.000 0.208 432 Q C 0.414 176.415 176.000 0.002 0.000 0.981 432 Q CA 1.726 57.530 55.803 0.002 0.000 0.876 432 Q CB -0.197 28.542 28.738 0.002 0.000 0.921 432 Q HN 0.621 nan 8.270 nan 0.000 0.446 433 N N -2.930 115.771 118.700 0.002 0.000 3.261 433 N HA 0.033 4.774 4.740 0.000 0.000 0.248 433 N C -0.232 175.280 175.510 0.002 0.000 1.498 433 N CA -0.555 52.496 53.050 0.002 0.000 0.884 433 N CB 0.418 38.906 38.487 0.002 0.000 1.428 433 N HN -0.255 nan 8.380 nan 0.000 0.517 434 E N -0.247 119.954 120.200 0.002 0.000 2.085 434 E HA -0.152 4.198 4.350 0.000 0.000 0.194 434 E C 0.504 177.106 176.600 0.003 0.000 0.994 434 E CA 1.816 58.218 56.400 0.002 0.000 0.801 434 E CB -0.346 29.355 29.700 0.002 0.000 0.743 434 E HN 0.589 nan 8.360 nan 0.000 0.453 435 D N 0.153 120.555 120.400 0.003 0.000 2.104 435 D HA -0.166 4.474 4.640 0.000 0.000 0.194 435 D C 1.934 178.236 176.300 0.004 0.000 0.994 435 D CA 1.116 55.118 54.000 0.003 0.000 0.830 435 D CB -0.293 40.509 40.800 0.004 0.000 0.959 435 D HN 0.378 nan 8.370 nan 0.000 0.452 436 Q N 0.133 119.935 119.800 0.003 0.000 2.181 436 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 436 Q C 1.809 177.811 176.000 0.003 0.000 0.980 436 Q CA 0.954 56.758 55.803 0.003 0.000 0.862 436 Q CB -0.297 28.443 28.738 0.003 0.000 0.905 436 Q HN 0.474 nan 8.270 nan 0.000 0.429 437 N N 0.157 118.859 118.700 0.003 0.000 2.106 437 N HA -0.136 4.604 4.740 0.000 0.000 0.188 437 N C 2.010 177.522 175.510 0.004 0.000 1.029 437 N CA 1.220 54.272 53.050 0.003 0.000 0.848 437 N CB -0.105 38.384 38.487 0.003 0.000 1.007 437 N HN 0.129 nan 8.380 nan 0.000 0.423 438 V N 0.234 120.150 119.914 0.004 0.000 2.594 438 V HA -0.023 4.097 4.120 0.000 0.000 0.253 438 V C 1.979 178.076 176.094 0.005 0.000 1.069 438 V CA 2.117 64.419 62.300 0.004 0.000 1.082 438 V CB -1.158 30.667 31.823 0.004 0.000 0.680 438 V HN 0.280 nan 8.190 nan 0.000 0.469 439 G N 0.402 109.204 108.800 0.005 0.000 2.446 439 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 439 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 439 G C 1.556 176.459 174.900 0.005 0.000 1.168 439 G CA 1.339 46.442 45.100 0.005 0.000 0.771 439 G HN 0.563 nan 8.290 nan 0.000 0.551 440 I N 0.332 120.905 120.570 0.004 0.000 2.163 440 I HA -0.162 4.008 4.170 0.000 0.000 0.243 440 I C 2.764 178.884 176.117 0.005 0.000 1.085 440 I CA 1.078 62.381 61.300 0.004 0.000 1.347 440 I CB -0.125 37.877 38.000 0.004 0.000 1.044 440 I HN 0.014 nan 8.210 nan 0.000 0.408 441 K N 0.589 120.992 120.400 0.005 0.000 2.057 441 K HA -0.102 4.218 4.320 0.000 0.000 0.207 441 K C 2.132 178.736 176.600 0.006 0.000 1.049 441 K CA 1.019 57.309 56.287 0.006 0.000 0.931 441 K CB -0.896 31.607 32.500 0.005 0.000 0.714 441 K HN 0.194 nan 8.250 nan 0.000 0.440 442 V N 1.683 121.601 119.914 0.006 0.000 2.282 442 V HA -0.298 3.822 4.120 0.000 0.000 0.249 442 V C 2.456 178.554 176.094 0.008 0.000 1.057 442 V CA 2.174 64.478 62.300 0.007 0.000 1.032 442 V CB -0.798 31.029 31.823 0.007 0.000 0.645 442 V HN 0.336 nan 8.190 nan 0.000 0.447 443 A N -0.592 122.233 122.820 0.007 0.000 1.898 443 A HA -0.102 4.219 4.320 0.000 0.000 0.216 443 A C 2.186 179.775 177.584 0.008 0.000 1.181 443 A CA 1.591 53.632 52.037 0.008 0.000 0.620 443 A CB -0.468 18.536 19.000 0.007 0.000 0.819 443 A HN 0.502 nan 8.150 nan 0.000 0.442 444 L N -1.024 120.204 121.223 0.008 0.000 2.046 444 L HA -0.179 4.161 4.340 0.000 0.000 0.208 444 L C 2.813 179.688 176.870 0.009 0.000 1.077 444 L CA 1.840 56.686 54.840 0.009 0.000 0.747 444 L CB -0.521 41.543 42.059 0.009 0.000 0.896 444 L HN 0.464 nan 8.230 nan 0.000 0.432 445 R N 0.470 120.975 120.500 0.008 0.000 2.115 445 R HA -0.128 4.212 4.340 0.000 0.000 0.230 445 R C 2.269 178.574 176.300 0.008 0.000 1.111 445 R CA 1.223 57.328 56.100 0.008 0.000 0.976 445 R CB -0.144 30.160 30.300 0.006 0.000 0.870 445 R HN 0.328 nan 8.270 nan 0.000 0.445 446 A N 0.679 123.505 122.820 0.009 0.000 2.015 446 A HA -0.099 4.221 4.320 0.000 0.000 0.219 446 A C 2.021 179.612 177.584 0.011 0.000 1.163 446 A CA 1.071 53.114 52.037 0.010 0.000 0.646 446 A CB -0.318 18.689 19.000 0.011 0.000 0.806 446 A HN 0.344 nan 8.150 nan 0.000 0.448 447 M N -0.593 119.014 119.600 0.011 0.000 2.549 447 M HA -0.088 4.392 4.480 0.000 0.000 0.260 447 M C 1.237 177.544 176.300 0.012 0.000 1.076 447 M CA 0.964 56.272 55.300 0.013 0.000 1.090 447 M CB -0.182 32.426 32.600 0.013 0.000 1.418 447 M HN 0.463 nan 8.290 nan 0.000 0.486 448 E N 0.046 120.251 120.200 0.009 0.000 2.447 448 E HA 0.082 4.432 4.350 0.000 0.000 0.195 448 E C 2.017 178.619 176.600 0.003 0.000 1.028 448 E CA 0.286 56.690 56.400 0.007 0.000 0.876 448 E CB 0.156 29.859 29.700 0.005 0.000 0.885 448 E HN 0.456 nan 8.360 nan 0.000 0.500 449 A N 2.526 125.349 122.820 0.004 0.000 1.873 449 A HA -0.143 4.178 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 1.369 53.408 52.037 0.003 0.000 0.629 449 A CB -1.477 17.527 19.000 0.006 0.000 0.826 449 A HN 0.112 nan 8.150 nan 0.000 0.447 450 P HA -0.168 nan 4.420 nan 0.000 0.214 450 P C 1.767 179.069 177.300 0.003 0.000 1.163 450 P CA 1.188 64.292 63.100 0.007 0.000 0.889 450 P CB -0.110 31.597 31.700 0.012 0.000 0.790 451 L N -0.297 120.927 121.223 0.001 0.000 2.017 451 L HA -0.158 4.182 4.340 0.000 0.000 0.208 451 L C 2.332 179.187 176.870 -0.025 0.000 1.073 451 L CA 1.900 56.737 54.840 -0.006 0.000 0.745 451 L CB -0.785 41.270 42.059 -0.007 0.000 0.894 451 L HN -0.206 nan 8.230 nan 0.000 0.432 452 R N -1.033 119.452 120.500 -0.026 0.000 2.105 452 R HA -0.216 4.124 4.340 0.000 0.000 0.239 452 R C 2.298 178.582 176.300 -0.028 0.000 1.135 452 R CA 1.427 57.505 56.100 -0.036 0.000 0.967 452 R CB -0.492 29.793 30.300 -0.025 0.000 0.861 452 R HN 0.412 nan 8.270 nan 0.000 0.442 453 Q N 1.306 121.098 119.800 -0.014 0.000 2.020 453 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 453 Q C 1.911 177.908 176.000 -0.005 0.000 0.982 453 Q CA 1.607 57.406 55.803 -0.007 0.000 0.838 453 Q CB -0.255 28.483 28.738 -0.001 0.000 0.899 453 Q HN 0.337 nan 8.270 nan 0.000 0.423 454 I N -0.463 120.107 120.570 -0.000 0.000 2.151 454 I HA -0.296 3.874 4.170 0.000 0.000 0.243 454 I C 2.033 178.159 176.117 0.016 0.000 1.080 454 I CA 1.226 62.534 61.300 0.013 0.000 1.339 454 I CB -0.338 37.678 38.000 0.026 0.000 1.039 454 I HN 0.069 nan 8.210 nan 0.000 0.409 455 V N 0.430 120.333 119.914 -0.018 0.000 2.626 455 V HA -0.228 3.892 4.120 0.000 0.000 0.252 455 V C 2.263 178.334 176.094 -0.038 0.000 1.067 455 V CA 1.172 63.436 62.300 -0.060 0.000 1.081 455 V CB -0.377 31.327 31.823 -0.198 0.000 0.686 455 V HN 0.339 nan 8.190 nan 0.000 0.468 456 L N 0.789 121.995 121.223 -0.028 0.000 2.027 456 L HA -0.086 4.254 4.340 0.000 0.000 0.206 456 L C 2.149 179.016 176.870 -0.005 0.000 1.074 456 L CA 1.860 56.689 54.840 -0.018 0.000 0.745 456 L CB -0.797 41.254 42.059 -0.014 0.000 0.898 456 L HN 0.289 nan 8.230 nan 0.000 0.433 457 N N -1.280 117.421 118.700 0.002 0.000 2.443 457 N HA -0.143 4.597 4.740 0.000 0.000 0.184 457 N C 1.596 177.114 175.510 0.014 0.000 1.037 457 N CA 1.315 54.370 53.050 0.007 0.000 0.896 457 N CB -0.603 37.889 38.487 0.008 0.000 0.959 457 N HN 0.408 nan 8.380 nan 0.000 0.442 458 C N -0.535 118.778 119.300 0.022 0.000 2.626 458 C HA 0.265 4.725 4.460 0.000 0.000 0.266 458 C C 1.703 176.710 174.990 0.028 0.000 1.317 458 C CA 0.231 59.271 59.018 0.038 0.000 1.716 458 C CB -1.145 26.646 27.740 0.086 0.000 1.819 458 C HN 0.605 nan 8.230 nan 0.000 0.578 459 G N 1.132 109.940 108.800 0.013 0.000 2.155 459 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 459 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 459 G C -0.156 174.748 174.900 0.006 0.000 0.983 459 G CA 0.365 45.470 45.100 0.009 0.000 0.676 459 G HN 0.514 nan 8.290 nan 0.000 0.528 460 E N 0.308 120.506 120.200 -0.003 0.000 2.254 460 E HA 0.428 4.778 4.350 0.000 0.000 0.258 460 E C 0.306 176.879 176.600 -0.045 0.000 1.033 460 E CA -0.724 55.663 56.400 -0.021 0.000 0.893 460 E CB 0.568 30.242 29.700 -0.043 0.000 1.204 460 E HN 0.513 nan 8.360 nan 0.000 0.425 461 E N 2.640 122.810 120.200 -0.050 0.000 2.052 461 E HA 0.086 4.436 4.350 0.000 0.000 0.283 461 E C -1.542 175.012 176.600 -0.078 0.000 1.071 461 E CA -1.560 54.812 56.400 -0.046 0.000 0.851 461 E CB 0.906 30.592 29.700 -0.024 0.000 1.066 461 E HN 0.194 nan 8.360 nan 0.000 0.396 462 P HA -0.212 nan 4.420 nan 0.000 0.217 462 P C 1.333 178.595 177.300 -0.062 0.000 1.150 462 P CA 1.259 64.309 63.100 -0.084 0.000 0.832 462 P CB 0.269 31.936 31.700 -0.056 0.000 0.787 463 S N -1.073 114.605 115.700 -0.038 0.000 2.453 463 S HA -0.029 4.441 4.470 0.000 0.000 0.231 463 S C 2.013 176.603 174.600 -0.017 0.000 1.005 463 S CA 0.723 58.910 58.200 -0.022 0.000 0.949 463 S CB -1.432 61.760 63.200 -0.013 0.000 0.774 463 S HN -0.025 nan 8.310 nan 0.000 0.510 464 V N 1.423 121.324 119.914 -0.022 0.000 2.379 464 V HA -0.038 4.082 4.120 0.000 0.000 0.243 464 V C 2.622 178.723 176.094 0.011 0.000 1.035 464 V CA 1.267 63.565 62.300 -0.003 0.000 1.035 464 V CB -0.579 31.245 31.823 0.002 0.000 0.673 464 V HN 0.434 nan 8.190 nan 0.000 0.457 465 V N 0.631 120.523 119.914 -0.038 0.000 2.343 465 V HA -0.232 3.889 4.120 0.000 0.000 0.247 465 V C 2.729 178.832 176.094 0.015 0.000 1.051 465 V CA 2.002 64.276 62.300 -0.042 0.000 1.036 465 V CB -1.166 30.404 31.823 -0.421 0.000 0.654 465 V HN 0.536 nan 8.190 nan 0.000 0.451 466 A N 0.675 123.480 122.820 -0.026 0.000 1.902 466 A HA -0.292 4.028 4.320 0.000 0.000 0.217 466 A C 2.082 179.685 177.584 0.031 0.000 1.181 466 A CA 2.305 54.343 52.037 0.002 0.000 0.623 466 A CB -0.900 18.093 19.000 -0.011 0.000 0.818 466 A HN 0.646 nan 8.150 nan 0.000 0.443 467 N N -0.726 117.989 118.700 0.024 0.000 2.120 467 N HA -0.132 4.608 4.740 0.000 0.000 0.188 467 N C 1.626 177.160 175.510 0.040 0.000 1.024 467 N CA 2.396 55.462 53.050 0.026 0.000 0.852 467 N CB -0.353 38.142 38.487 0.014 0.000 1.003 467 N HN 0.369 nan 8.380 nan 0.000 0.424 468 T N -0.520 114.064 114.554 0.050 0.000 2.737 468 T HA -0.048 4.303 4.350 0.000 0.000 0.265 468 T C 1.930 176.711 174.700 0.134 0.000 1.038 468 T CA 1.269 63.390 62.100 0.034 0.000 1.144 468 T CB -0.425 68.394 68.868 -0.082 0.000 0.866 468 T HN 0.038 nan 8.240 nan 0.000 0.434 469 V N 1.829 121.847 119.914 0.172 0.000 2.392 469 V HA -0.191 3.929 4.120 0.000 0.000 0.249 469 V C 2.497 178.696 176.094 0.175 0.000 1.059 469 V CA 1.533 63.933 62.300 0.167 0.000 1.051 469 V CB -0.515 31.370 31.823 0.104 0.000 0.658 469 V HN 0.466 nan 8.190 nan 0.000 0.455 470 K N 0.266 120.734 120.400 0.113 0.000 2.097 470 K HA -0.083 4.237 4.320 0.000 0.000 0.205 470 K C 2.221 178.874 176.600 0.088 0.000 1.050 470 K CA 1.417 57.756 56.287 0.087 0.000 0.938 470 K CB -0.583 31.948 32.500 0.053 0.000 0.718 470 K HN 0.564 nan 8.250 nan 0.000 0.442 471 G N 1.259 110.110 108.800 0.085 0.000 2.509 471 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 471 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 471 G C 0.848 175.778 174.900 0.051 0.000 1.124 471 G CA 0.664 45.795 45.100 0.052 0.000 0.776 471 G HN 0.350 nan 8.290 nan 0.000 0.547 472 G N -0.775 108.116 108.800 0.151 0.000 2.489 472 G HA2 0.439 4.399 3.960 0.000 0.000 0.271 472 G HA3 0.439 4.399 3.960 0.000 0.000 0.271 472 G C -1.039 173.917 174.900 0.093 0.000 1.427 472 G CA 0.007 45.165 45.100 0.096 0.000 1.057 472 G HN 0.284 nan 8.290 nan 0.000 0.532 473 D N -3.822 116.626 120.400 0.081 0.000 2.609 473 D HA 0.502 5.143 4.640 0.000 0.000 0.239 473 D C 0.478 176.842 176.300 0.106 0.000 1.229 473 D CA 0.975 55.018 54.000 0.071 0.000 0.808 473 D CB 1.345 42.150 40.800 0.009 0.000 1.448 473 D HN 1.172 nan 8.370 nan 0.000 0.433 474 G N 1.754 110.604 108.800 0.084 0.000 2.564 474 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 474 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 474 G C 0.279 175.247 174.900 0.113 0.000 1.242 474 G CA 0.016 45.166 45.100 0.083 0.000 0.951 474 G HN 0.601 nan 8.290 nan 0.000 0.564 475 N N 0.545 119.308 118.700 0.105 0.000 2.466 475 N HA 0.098 4.838 4.740 0.000 0.000 0.211 475 N C 0.112 175.711 175.510 0.149 0.000 1.256 475 N CA 0.379 53.490 53.050 0.101 0.000 0.840 475 N CB -0.273 38.255 38.487 0.069 0.000 1.079 475 N HN 0.492 nan 8.380 nan 0.000 0.466 476 Y N 0.542 120.875 120.300 0.056 0.000 2.359 476 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 476 Y C 0.728 176.699 175.900 0.119 0.000 1.058 476 Y CA -0.278 57.870 58.100 0.080 0.000 1.244 476 Y CB 0.330 38.831 38.460 0.068 0.000 1.187 476 Y HN 0.075 nan 8.280 nan 0.000 0.510 477 G N 4.148 112.723 108.800 -0.375 0.000 2.846 477 G HA2 0.241 4.201 3.960 0.000 0.000 0.299 477 G HA3 0.241 4.201 3.960 0.000 0.000 0.299 477 G C -2.376 172.397 174.900 -0.212 0.000 1.242 477 G CA -0.884 44.052 45.100 -0.274 0.000 0.800 477 G HN 0.548 nan 8.290 nan 0.000 0.538 478 Y N 1.418 121.545 120.300 -0.288 0.000 2.328 478 Y HA 0.587 5.137 4.550 0.000 0.000 0.336 478 Y C -0.275 175.453 175.900 -0.286 0.000 0.960 478 Y CA -1.245 56.576 58.100 -0.466 0.000 1.134 478 Y CB 1.659 39.788 38.460 -0.552 0.000 1.166 478 Y HN 0.410 nan 8.280 nan 0.000 0.464 479 N N 4.895 123.207 118.700 -0.647 0.000 2.521 479 N HA 0.180 4.920 4.740 0.000 0.000 0.236 479 N C 0.398 175.493 175.510 -0.691 0.000 1.067 479 N CA 0.529 53.292 53.050 -0.478 0.000 0.939 479 N CB 1.315 39.606 38.487 -0.327 0.000 1.201 479 N HN 0.909 nan 8.380 nan 0.000 0.511 480 A N 3.493 126.073 122.820 -0.401 0.000 2.121 480 A HA 0.003 4.323 4.320 0.000 0.000 0.218 480 A C 1.999 179.477 177.584 -0.178 0.000 1.154 480 A CA 1.475 53.374 52.037 -0.229 0.000 0.679 480 A CB -0.336 18.687 19.000 0.039 0.000 0.795 480 A HN 0.699 nan 8.150 nan 0.000 0.458 481 A N -0.166 122.551 122.820 -0.172 0.000 1.841 481 A HA -0.064 4.256 4.320 0.000 0.000 0.214 481 A C 2.379 179.882 177.584 -0.135 0.000 1.195 481 A CA 2.295 54.262 52.037 -0.117 0.000 0.611 481 A CB -1.133 17.812 19.000 -0.093 0.000 0.835 481 A HN 0.759 nan 8.150 nan 0.000 0.443 482 T N -3.242 111.202 114.554 -0.183 0.000 3.081 482 T HA 0.193 4.543 4.350 0.000 0.000 0.250 482 T C 0.246 174.814 174.700 -0.220 0.000 1.100 482 T CA 0.722 62.724 62.100 -0.163 0.000 1.038 482 T CB -0.344 68.439 68.868 -0.142 0.000 0.962 482 T HN 0.564 nan 8.240 nan 0.000 0.516 483 E N 1.383 121.351 120.200 -0.387 0.000 2.271 483 E HA -0.131 4.219 4.350 0.000 0.000 0.223 483 E C -0.864 175.471 176.600 -0.442 0.000 1.223 483 E CA 0.422 56.512 56.400 -0.517 0.000 0.704 483 E CB -0.928 28.684 29.700 -0.146 0.000 1.194 483 E HN 0.664 nan 8.360 nan 0.000 0.375 484 E N -0.376 119.487 120.200 -0.561 0.000 2.383 484 E HA 0.332 4.682 4.350 0.000 0.000 0.275 484 E C -0.608 175.788 176.600 -0.339 0.000 0.918 484 E CA -0.724 55.514 56.400 -0.269 0.000 0.764 484 E CB 0.987 30.624 29.700 -0.105 0.000 1.252 484 E HN 0.044 nan 8.360 nan 0.000 0.449 485 Y N 0.178 120.454 120.300 -0.039 0.000 2.295 485 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 485 Y C 1.337 177.229 175.900 -0.014 0.000 1.311 485 Y CA 0.880 58.949 58.100 -0.052 0.000 1.430 485 Y CB 1.236 39.717 38.460 0.035 0.000 1.339 485 Y HN 0.703 nan 8.280 nan 0.000 0.552 486 G N 0.251 109.138 108.800 0.145 0.000 2.345 486 G HA2 -0.044 3.916 3.960 0.000 0.000 0.285 486 G HA3 -0.044 3.916 3.960 0.000 0.000 0.285 486 G C -1.860 173.143 174.900 0.173 0.000 1.297 486 G CA -1.165 44.056 45.100 0.202 0.000 0.875 486 G HN 0.563 nan 8.290 nan 0.000 0.506 487 N N 1.227 120.017 118.700 0.149 0.000 2.415 487 N HA 0.135 4.875 4.740 0.000 0.000 0.246 487 N C 1.813 177.356 175.510 0.055 0.000 1.078 487 N CA -0.550 52.572 53.050 0.121 0.000 0.942 487 N CB 0.673 39.222 38.487 0.103 0.000 1.140 487 N HN 0.417 nan 8.380 nan 0.000 0.501 488 M N 3.124 122.745 119.600 0.035 0.000 2.108 488 M HA -0.221 4.259 4.480 0.000 0.000 0.257 488 M C 1.620 177.926 176.300 0.011 0.000 1.071 488 M CA 1.327 56.631 55.300 0.006 0.000 1.093 488 M CB -0.545 32.057 32.600 0.004 0.000 1.345 488 M HN 0.562 nan 8.290 nan 0.000 0.403 489 I N 0.293 120.877 120.570 0.024 0.000 2.252 489 I HA -0.256 3.914 4.170 0.000 0.000 0.245 489 I C 1.911 178.037 176.117 0.016 0.000 1.102 489 I CA 1.443 62.755 61.300 0.019 0.000 1.385 489 I CB -1.444 36.571 38.000 0.025 0.000 1.064 489 I HN 0.247 nan 8.210 nan 0.000 0.414 490 D N 0.585 120.998 120.400 0.022 0.000 2.144 490 D HA -0.129 4.511 4.640 0.000 0.000 0.200 490 D C 2.185 178.490 176.300 0.008 0.000 0.978 490 D CA 1.074 55.085 54.000 0.018 0.000 0.833 490 D CB -0.162 40.655 40.800 0.027 0.000 0.961 490 D HN 0.313 nan 8.370 nan 0.000 0.470 491 M N -0.420 119.182 119.600 0.004 0.000 2.686 491 M HA 0.095 4.575 4.480 0.000 0.000 0.246 491 M C 1.080 177.370 176.300 -0.017 0.000 1.096 491 M CA 0.630 55.923 55.300 -0.013 0.000 1.076 491 M CB 0.172 32.755 32.600 -0.028 0.000 1.504 491 M HN 0.054 nan 8.290 nan 0.000 0.524 492 G N 1.936 110.731 108.800 -0.008 0.000 2.198 492 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 492 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 492 G C 0.013 174.906 174.900 -0.012 0.000 1.025 492 G CA -0.122 44.973 45.100 -0.008 0.000 0.769 492 G HN 0.541 nan 8.290 nan 0.000 0.507 493 I N 0.856 121.418 120.570 -0.014 0.000 2.361 493 I HA 0.512 4.682 4.170 0.000 0.000 0.282 493 I C 0.198 176.311 176.117 -0.006 0.000 1.075 493 I CA -0.835 60.455 61.300 -0.017 0.000 1.205 493 I CB 0.445 38.425 38.000 -0.033 0.000 1.406 493 I HN 0.216 nan 8.210 nan 0.000 0.481 494 L N 3.463 124.686 121.223 -0.001 0.000 2.403 494 L HA 0.785 5.125 4.340 0.000 0.000 0.253 494 L C -1.306 175.570 176.870 0.009 0.000 1.045 494 L CA -0.759 54.085 54.840 0.006 0.000 0.845 494 L CB 1.572 43.636 42.059 0.008 0.000 1.447 494 L HN 0.064 nan 8.230 nan 0.000 0.411 495 D N -0.661 119.747 120.400 0.013 0.000 2.671 495 D HA 0.473 5.113 4.640 0.000 0.000 0.232 495 D C -2.844 173.467 176.300 0.018 0.000 1.114 495 D CA -1.240 52.769 54.000 0.016 0.000 0.858 495 D CB 2.364 43.175 40.800 0.018 0.000 1.544 495 D HN 0.348 nan 8.370 nan 0.000 0.471 496 P HA 0.069 nan 4.420 nan 0.000 0.268 496 P C 0.855 178.168 177.300 0.022 0.000 1.204 496 P CA 0.090 63.203 63.100 0.022 0.000 0.768 496 P CB 0.552 32.269 31.700 0.027 0.000 0.842 497 T N 2.163 116.729 114.554 0.019 0.000 2.849 497 T HA -0.203 4.147 4.350 0.000 0.000 0.270 497 T C 1.580 176.291 174.700 0.018 0.000 1.066 497 T CA 1.239 63.350 62.100 0.018 0.000 1.130 497 T CB -0.267 68.610 68.868 0.015 0.000 0.864 497 T HN 0.494 nan 8.240 nan 0.000 0.481 498 K N 1.062 121.475 120.400 0.021 0.000 2.097 498 K HA -0.084 4.236 4.320 0.000 0.000 0.205 498 K C 2.439 179.059 176.600 0.033 0.000 1.050 498 K CA 1.346 57.648 56.287 0.024 0.000 0.938 498 K CB -0.238 32.278 32.500 0.026 0.000 0.718 498 K HN 0.367 nan 8.250 nan 0.000 0.442 499 V N -0.941 118.994 119.914 0.035 0.000 2.379 499 V HA -0.128 3.992 4.120 0.000 0.000 0.245 499 V C 1.745 177.864 176.094 0.043 0.000 1.044 499 V CA 2.159 64.484 62.300 0.043 0.000 1.036 499 V CB -0.727 31.118 31.823 0.036 0.000 0.664 499 V HN 0.235 nan 8.190 nan 0.000 0.453 500 T N 0.306 114.879 114.554 0.032 0.000 2.867 500 T HA -0.122 4.228 4.350 0.000 0.000 0.268 500 T C 1.947 176.663 174.700 0.025 0.000 1.057 500 T CA 2.031 64.148 62.100 0.028 0.000 1.136 500 T CB -0.330 68.551 68.868 0.022 0.000 0.874 500 T HN 0.619 nan 8.240 nan 0.000 0.466 501 R N 0.903 121.415 120.500 0.019 0.000 2.057 501 R HA -0.049 4.291 4.340 0.000 0.000 0.229 501 R C 2.607 178.904 176.300 -0.005 0.000 1.136 501 R CA 1.612 57.713 56.100 0.002 0.000 0.952 501 R CB -0.357 29.940 30.300 -0.006 0.000 0.848 501 R HN 0.211 nan 8.270 nan 0.000 0.430 502 S N 0.803 116.517 115.700 0.024 0.000 2.370 502 S HA -0.178 4.292 4.470 0.000 0.000 0.226 502 S C 2.034 176.734 174.600 0.167 0.000 1.033 502 S CA 1.262 59.502 58.200 0.067 0.000 1.011 502 S CB -0.353 62.958 63.200 0.185 0.000 0.852 502 S HN 0.575 nan 8.310 nan 0.000 0.457 503 A N 1.603 124.503 122.820 0.133 0.000 1.883 503 A HA -0.080 4.240 4.320 0.000 0.000 0.217 503 A C 2.134 179.776 177.584 0.097 0.000 1.186 503 A CA 1.358 53.470 52.037 0.124 0.000 0.624 503 A CB -0.853 18.190 19.000 0.072 0.000 0.822 503 A HN 0.457 nan 8.150 nan 0.000 0.444 504 L N -0.777 120.475 121.223 0.049 0.000 2.046 504 L HA -0.244 4.096 4.340 0.000 0.000 0.208 504 L C 2.843 179.717 176.870 0.006 0.000 1.077 504 L CA 2.025 56.880 54.840 0.025 0.000 0.747 504 L CB -0.565 41.499 42.059 0.008 0.000 0.896 504 L HN 0.565 nan 8.230 nan 0.000 0.432 505 Q N -1.238 118.535 119.800 -0.045 0.000 2.016 505 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 505 Q C 2.070 178.006 176.000 -0.108 0.000 0.978 505 Q CA 1.818 57.546 55.803 -0.125 0.000 0.833 505 Q CB -0.277 28.316 28.738 -0.243 0.000 0.895 505 Q HN 0.449 nan 8.270 nan 0.000 0.427 506 Y N 0.517 120.819 120.300 0.003 0.000 2.181 506 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 506 Y C 2.435 178.337 175.900 0.004 0.000 1.146 506 Y CA 1.039 59.141 58.100 0.003 0.000 1.164 506 Y CB -0.754 37.706 38.460 0.001 0.000 0.982 506 Y HN 0.155 nan 8.280 nan 0.000 0.515 507 A N 0.007 122.925 122.820 0.162 0.000 1.908 507 A HA -0.171 4.149 4.320 0.000 0.000 0.218 507 A C 2.448 180.069 177.584 0.062 0.000 1.181 507 A CA 2.049 54.141 52.037 0.092 0.000 0.627 507 A CB -1.237 17.802 19.000 0.065 0.000 0.818 507 A HN 0.400 nan 8.150 nan 0.000 0.445 508 A N -1.058 121.788 122.820 0.044 0.000 2.014 508 A HA 0.008 4.328 4.320 0.000 0.000 0.218 508 A C 2.384 179.985 177.584 0.028 0.000 1.163 508 A CA 1.884 53.936 52.037 0.024 0.000 0.652 508 A CB -0.754 18.249 19.000 0.006 0.000 0.808 508 A HN 0.563 nan 8.150 nan 0.000 0.449 509 S N -0.024 115.701 115.700 0.042 0.000 2.344 509 S HA -0.161 4.309 4.470 0.000 0.000 0.217 509 S C 2.003 176.636 174.600 0.054 0.000 1.033 509 S CA 2.157 60.387 58.200 0.050 0.000 1.017 509 S CB -0.759 62.493 63.200 0.087 0.000 0.941 509 S HN 0.590 nan 8.310 nan 0.000 0.430 510 V N 2.158 122.113 119.914 0.069 0.000 2.343 510 V HA -0.048 4.072 4.120 0.000 0.000 0.247 510 V C 2.879 178.995 176.094 0.037 0.000 1.051 510 V CA 1.678 64.008 62.300 0.051 0.000 1.036 510 V CB -1.928 29.923 31.823 0.047 0.000 0.654 510 V HN 0.589 nan 8.190 nan 0.000 0.451 511 A N 1.357 124.198 122.820 0.036 0.000 1.948 511 A HA -0.090 4.230 4.320 0.000 0.000 0.220 511 A C 2.387 179.984 177.584 0.023 0.000 1.177 511 A CA 2.271 54.324 52.037 0.027 0.000 0.636 511 A CB -1.370 17.645 19.000 0.025 0.000 0.815 511 A HN 0.603 nan 8.150 nan 0.000 0.449 512 G N -0.344 108.470 108.800 0.023 0.000 2.404 512 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 512 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 512 G C 1.563 176.475 174.900 0.020 0.000 1.189 512 G CA 0.901 46.012 45.100 0.019 0.000 0.789 512 G HN 0.423 nan 8.290 nan 0.000 0.533 513 L N -0.265 120.973 121.223 0.024 0.000 1.989 513 L HA -0.123 4.217 4.340 0.000 0.000 0.211 513 L C 2.928 179.811 176.870 0.022 0.000 1.071 513 L CA 1.750 56.604 54.840 0.024 0.000 0.749 513 L CB -0.400 41.676 42.059 0.028 0.000 0.890 513 L HN 0.264 nan 8.230 nan 0.000 0.431 514 M N -0.218 119.396 119.600 0.023 0.000 2.108 514 M HA -0.231 4.249 4.480 0.000 0.000 0.261 514 M C 2.179 178.490 176.300 0.018 0.000 1.066 514 M CA 1.840 57.153 55.300 0.021 0.000 1.107 514 M CB -0.071 32.542 32.600 0.022 0.000 1.356 514 M HN 0.153 nan 8.290 nan 0.000 0.406 515 I N -0.461 120.119 120.570 0.018 0.000 2.676 515 I HA -0.166 4.004 4.170 0.000 0.000 0.259 515 I C 1.185 177.311 176.117 0.016 0.000 1.194 515 I CA 1.328 62.638 61.300 0.016 0.000 1.473 515 I CB -0.392 37.617 38.000 0.014 0.000 1.096 515 I HN 0.421 nan 8.210 nan 0.000 0.443 516 T N -2.954 111.611 114.554 0.018 0.000 3.258 516 T HA 0.211 4.561 4.350 0.000 0.000 0.259 516 T C 0.307 175.021 174.700 0.023 0.000 0.963 516 T CA -0.352 61.760 62.100 0.020 0.000 0.919 516 T CB -0.268 68.611 68.868 0.018 0.000 1.110 516 T HN -0.123 nan 8.240 nan 0.000 0.550 517 T N 1.896 116.463 114.554 0.022 0.000 2.758 517 T HA 0.350 4.700 4.350 0.000 0.000 0.285 517 T C 0.530 175.246 174.700 0.027 0.000 0.981 517 T CA -0.558 61.556 62.100 0.023 0.000 0.965 517 T CB 1.712 70.591 68.868 0.018 0.000 0.927 517 T HN 0.142 nan 8.240 nan 0.000 0.448 518 E N 0.780 121.005 120.200 0.042 0.000 2.473 518 E HA 0.154 4.504 4.350 0.000 0.000 0.204 518 E C 0.136 176.782 176.600 0.077 0.000 0.994 518 E CA 0.129 56.574 56.400 0.076 0.000 0.945 518 E CB 0.675 30.441 29.700 0.110 0.000 0.990 518 E HN 0.569 nan 8.360 nan 0.000 0.493 519 C N 0.660 119.954 119.300 -0.011 0.000 2.782 519 C HA 0.635 5.095 4.460 0.000 0.000 0.328 519 C C -1.278 173.624 174.990 -0.147 0.000 1.145 519 C CA -0.661 58.238 59.018 -0.198 0.000 1.358 519 C CB 0.411 28.030 27.740 -0.201 0.000 1.841 519 C HN 0.090 nan 8.230 nan 0.000 0.477 520 M N 5.384 124.877 119.600 -0.178 0.000 2.321 520 M HA 0.605 5.085 4.480 0.000 0.000 0.315 520 M C -1.061 175.285 176.300 0.077 0.000 1.052 520 M CA -0.620 54.691 55.300 0.019 0.000 0.936 520 M CB 2.043 34.756 32.600 0.188 0.000 1.639 520 M HN 0.376 nan 8.290 nan 0.000 0.433 521 V N 1.443 121.389 119.914 0.053 0.000 2.487 521 V HA 0.752 4.872 4.120 0.000 0.000 0.298 521 V C -0.333 175.736 176.094 -0.042 0.000 1.028 521 V CA -0.372 61.941 62.300 0.021 0.000 0.860 521 V CB 2.033 33.847 31.823 -0.016 0.000 0.991 521 V HN 0.962 nan 8.190 nan 0.000 0.427 522 T N 2.052 116.540 114.554 -0.110 0.000 2.821 522 T HA 0.396 4.746 4.350 0.000 0.000 0.306 522 T C -1.358 173.245 174.700 -0.162 0.000 1.313 522 T CA -0.560 61.413 62.100 -0.211 0.000 1.012 522 T CB 1.873 70.457 68.868 -0.474 0.000 1.298 522 T HN 0.631 nan 8.240 nan 0.000 0.502 523 D N 1.757 122.075 120.400 -0.138 0.000 2.382 523 D HA 0.313 4.953 4.640 0.000 0.000 0.240 523 D C 0.297 176.536 176.300 -0.102 0.000 1.146 523 D CA 0.110 54.055 54.000 -0.092 0.000 0.897 523 D CB 0.478 41.234 40.800 -0.073 0.000 1.197 523 D HN 0.401 nan 8.370 nan 0.000 0.432 524 L N 3.038 124.228 121.223 -0.056 0.000 2.452 524 L HA 0.237 4.577 4.340 0.000 0.000 0.267 524 L C -1.296 175.549 176.870 -0.042 0.000 1.188 524 L CA -1.307 53.510 54.840 -0.038 0.000 0.821 524 L CB 0.251 42.305 42.059 -0.008 0.000 1.102 524 L HN 0.365 nan 8.230 nan 0.000 0.470 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 525 P CB 0.000 31.688 31.700 -0.020 0.000 0.726