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 1aon_1_H DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 A N 3.560 126.375 122.820 -0.009 0.000 2.454 3 A HA 0.577 4.897 4.320 0.000 0.000 0.260 3 A C 0.470 178.048 177.584 -0.010 0.000 1.106 3 A CA 0.052 52.087 52.037 -0.003 0.000 0.780 3 A CB 0.131 19.132 19.000 0.001 0.000 1.044 3 A HN 0.600 nan 8.150 nan 0.000 0.498 4 K N 1.484 121.882 120.400 -0.004 0.000 2.098 4 K HA 0.383 4.703 4.320 0.000 0.000 0.244 4 K C -0.724 175.880 176.600 0.007 0.000 1.014 4 K CA -0.610 55.669 56.287 -0.014 0.000 0.917 4 K CB 0.782 33.277 32.500 -0.007 0.000 1.072 4 K HN 0.717 nan 8.250 nan 0.000 0.477 5 D N 0.516 120.912 120.400 -0.007 0.000 2.278 5 D HA 0.362 5.002 4.640 0.000 0.000 0.245 5 D C -1.387 175.044 176.300 0.218 0.000 1.052 5 D CA -0.634 53.408 54.000 0.069 0.000 0.834 5 D CB 1.279 42.066 40.800 -0.022 0.000 1.194 5 D HN 0.051 nan 8.370 nan 0.000 0.481 6 V N 4.304 124.372 119.914 0.257 0.000 2.531 6 V HA 0.457 4.577 4.120 0.000 0.000 0.301 6 V C 0.064 176.251 176.094 0.155 0.000 1.034 6 V CA -0.804 61.616 62.300 0.200 0.000 0.865 6 V CB 1.865 33.731 31.823 0.071 0.000 0.995 6 V HN 0.401 nan 8.190 nan 0.000 0.424 7 K N 3.489 123.837 120.400 -0.087 0.000 2.328 7 K HA 0.790 5.110 4.320 0.000 0.000 0.246 7 K C -1.577 174.877 176.600 -0.243 0.000 0.955 7 K CA -0.563 55.633 56.287 -0.153 0.000 0.817 7 K CB 2.516 34.672 32.500 -0.574 0.000 1.208 7 K HN 0.419 nan 8.250 nan 0.000 0.432 8 F N -0.511 119.363 119.950 -0.126 0.000 2.654 8 F HA 0.420 4.947 4.527 0.000 0.000 0.334 8 F C 1.359 177.106 175.800 -0.089 0.000 1.078 8 F CA -0.122 57.826 58.000 -0.087 0.000 0.986 8 F CB 0.788 39.759 39.000 -0.049 0.000 1.362 8 F HN 0.807 nan 8.300 nan 0.000 0.498 9 G N 1.454 110.355 108.800 0.168 0.000 2.672 9 G HA2 -0.461 3.499 3.960 0.000 0.000 0.356 9 G HA3 -0.461 3.499 3.960 0.000 0.000 0.356 9 G C 1.090 175.997 174.900 0.012 0.000 1.312 9 G CA 1.351 46.492 45.100 0.068 0.000 0.980 9 G HN 0.687 nan 8.290 nan 0.000 0.540 10 N N 1.188 119.891 118.700 0.005 0.000 2.043 10 N HA -0.043 4.697 4.740 0.000 0.000 0.193 10 N C 1.849 177.335 175.510 -0.041 0.000 1.037 10 N CA 1.875 54.915 53.050 -0.017 0.000 0.851 10 N CB -0.621 37.859 38.487 -0.011 0.000 1.027 10 N HN 0.605 nan 8.380 nan 0.000 0.422 11 D N 0.100 120.479 120.400 -0.036 0.000 2.200 11 D HA -0.221 4.420 4.640 0.000 0.000 0.192 11 D C 1.729 177.927 176.300 -0.169 0.000 1.008 11 D CA 1.787 55.742 54.000 -0.075 0.000 0.872 11 D CB -0.403 40.370 40.800 -0.045 0.000 0.923 11 D HN 0.380 nan 8.370 nan 0.000 0.447 12 A N 0.438 123.152 122.820 -0.175 0.000 1.841 12 A HA -0.139 4.181 4.320 0.000 0.000 0.214 12 A C 2.145 179.621 177.584 -0.180 0.000 1.195 12 A CA 1.385 53.255 52.037 -0.278 0.000 0.611 12 A CB -0.447 18.422 19.000 -0.219 0.000 0.835 12 A HN 0.078 nan 8.150 nan 0.000 0.443 13 R N -0.519 119.922 120.500 -0.098 0.000 2.096 13 R HA -0.139 4.201 4.340 0.000 0.000 0.240 13 R C 2.070 178.341 176.300 -0.048 0.000 1.139 13 R CA 1.632 57.697 56.100 -0.058 0.000 0.952 13 R CB -0.862 29.418 30.300 -0.033 0.000 0.854 13 R HN 0.391 nan 8.270 nan 0.000 0.436 14 V N 1.764 121.649 119.914 -0.049 0.000 2.252 14 V HA -0.305 3.815 4.120 0.000 0.000 0.249 14 V C 2.385 178.462 176.094 -0.028 0.000 1.056 14 V CA 1.754 64.035 62.300 -0.033 0.000 1.022 14 V CB -0.447 31.359 31.823 -0.029 0.000 0.641 14 V HN 0.251 nan 8.190 nan 0.000 0.445 15 K N -0.540 119.830 120.400 -0.050 0.000 2.020 15 K HA -0.168 4.152 4.320 0.000 0.000 0.212 15 K C 2.147 178.753 176.600 0.010 0.000 1.050 15 K CA 1.823 58.102 56.287 -0.015 0.000 0.929 15 K CB -0.686 31.787 32.500 -0.045 0.000 0.714 15 K HN 0.411 nan 8.250 nan 0.000 0.443 16 M N 0.197 119.790 119.600 -0.012 0.000 2.144 16 M HA -0.231 4.249 4.480 0.000 0.000 0.260 16 M C 2.198 178.502 176.300 0.007 0.000 1.067 16 M CA 1.274 56.577 55.300 0.006 0.000 1.095 16 M CB -0.326 32.268 32.600 -0.010 0.000 1.365 16 M HN 0.063 nan 8.290 nan 0.000 0.406 17 L N 0.297 121.520 121.223 -0.001 0.000 2.005 17 L HA -0.156 4.184 4.340 0.000 0.000 0.207 17 L C 2.359 179.233 176.870 0.007 0.000 1.072 17 L CA 1.868 56.709 54.840 0.002 0.000 0.744 17 L CB -0.558 41.499 42.059 -0.003 0.000 0.895 17 L HN 0.142 nan 8.230 nan 0.000 0.433 18 R N -0.496 120.010 120.500 0.009 0.000 2.083 18 R HA -0.112 4.228 4.340 0.000 0.000 0.237 18 R C 2.213 178.523 176.300 0.017 0.000 1.137 18 R CA 1.255 57.363 56.100 0.013 0.000 0.951 18 R CB -1.286 29.025 30.300 0.017 0.000 0.851 18 R HN 0.574 nan 8.270 nan 0.000 0.434 19 G N 1.124 109.938 108.800 0.024 0.000 2.672 19 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 19 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 19 G C 1.453 176.362 174.900 0.016 0.000 1.238 19 G CA 1.318 46.434 45.100 0.026 0.000 0.791 19 G HN 0.296 nan 8.290 nan 0.000 0.606 20 V N 1.387 121.309 119.914 0.013 0.000 2.231 20 V HA -0.347 3.773 4.120 0.000 0.000 0.250 20 V C 2.290 178.388 176.094 0.007 0.000 1.058 20 V CA 3.157 65.462 62.300 0.008 0.000 1.022 20 V CB -1.100 30.727 31.823 0.006 0.000 0.640 20 V HN 0.617 nan 8.190 nan 0.000 0.445 21 N N -0.492 118.212 118.700 0.007 0.000 2.073 21 N HA -0.247 4.493 4.740 0.000 0.000 0.199 21 N C 1.793 177.306 175.510 0.006 0.000 1.023 21 N CA 2.198 55.252 53.050 0.006 0.000 0.880 21 N CB -0.427 38.064 38.487 0.006 0.000 1.052 21 N HN 0.484 nan 8.380 nan 0.000 0.449 22 V N 1.870 121.788 119.914 0.007 0.000 2.231 22 V HA -0.253 3.867 4.120 0.000 0.000 0.248 22 V C 2.284 178.380 176.094 0.004 0.000 1.054 22 V CA 1.499 63.803 62.300 0.006 0.000 1.015 22 V CB -0.739 31.088 31.823 0.007 0.000 0.638 22 V HN 0.424 nan 8.190 nan 0.000 0.444 23 L N 0.273 121.498 121.223 0.004 0.000 1.997 23 L HA -0.253 4.087 4.340 0.000 0.000 0.216 23 L C 2.495 179.366 176.870 0.001 0.000 1.074 23 L CA 3.005 57.846 54.840 0.001 0.000 0.763 23 L CB -1.185 40.874 42.059 -0.000 0.000 0.890 23 L HN 0.391 nan 8.230 nan 0.000 0.434 24 A N -0.693 122.128 122.820 0.002 0.000 1.898 24 A HA -0.201 4.119 4.320 0.000 0.000 0.216 24 A C 1.864 179.450 177.584 0.003 0.000 1.181 24 A CA 1.559 53.597 52.037 0.002 0.000 0.620 24 A CB -0.577 18.426 19.000 0.004 0.000 0.819 24 A HN 0.534 nan 8.150 nan 0.000 0.442 25 D N 0.020 120.422 120.400 0.003 0.000 2.219 25 D HA -0.013 4.627 4.640 0.000 0.000 0.205 25 D C 2.012 178.313 176.300 0.002 0.000 0.970 25 D CA 1.331 55.333 54.000 0.003 0.000 0.851 25 D CB -0.147 40.656 40.800 0.003 0.000 0.943 25 D HN 0.454 nan 8.370 nan 0.000 0.488 26 A N 0.172 122.992 122.820 0.001 0.000 2.030 26 A HA 0.017 4.337 4.320 0.000 0.000 0.215 26 A C 2.171 179.755 177.584 -0.000 0.000 1.164 26 A CA 0.435 52.473 52.037 0.001 0.000 0.697 26 A CB -0.019 18.981 19.000 0.000 0.000 0.827 26 A HN 0.172 nan 8.150 nan 0.000 0.457 27 V N 0.663 120.577 119.914 -0.001 0.000 3.307 27 V HA -0.057 4.063 4.120 0.000 0.000 0.253 27 V C 2.220 178.314 176.094 -0.001 0.000 1.149 27 V CA 1.723 64.022 62.300 -0.002 0.000 1.112 27 V CB -0.312 31.510 31.823 -0.003 0.000 0.777 27 V HN 0.758 nan 8.190 nan 0.000 0.464 28 K N 0.846 121.246 120.400 0.000 0.000 2.211 28 K HA -0.063 4.257 4.320 0.000 0.000 0.203 28 K C 1.651 178.251 176.600 0.001 0.000 1.050 28 K CA 1.795 58.083 56.287 0.001 0.000 0.945 28 K CB -0.790 31.712 32.500 0.003 0.000 0.732 28 K HN 0.488 nan 8.250 nan 0.000 0.451 29 V N 0.149 120.063 119.914 0.001 0.000 3.241 29 V HA -0.086 4.034 4.120 0.000 0.000 0.269 29 V C 1.605 177.699 176.094 -0.001 0.000 1.151 29 V CA 1.501 63.801 62.300 0.001 0.000 1.158 29 V CB -1.200 30.623 31.823 0.001 0.000 0.764 29 V HN 0.537 nan 8.190 nan 0.000 0.508 30 T N -3.629 110.924 114.554 -0.002 0.000 3.176 30 T HA 0.315 4.665 4.350 0.000 0.000 0.263 30 T C 1.116 175.813 174.700 -0.005 0.000 1.021 30 T CA 0.203 62.301 62.100 -0.004 0.000 0.905 30 T CB 0.646 69.512 68.868 -0.004 0.000 1.057 30 T HN 0.303 nan 8.240 nan 0.000 0.558 31 L N 2.521 123.741 121.223 -0.004 0.000 2.022 31 L HA 0.470 4.810 4.340 0.000 0.000 0.204 31 L C 1.626 178.489 176.870 -0.011 0.000 1.076 31 L CA 1.367 56.203 54.840 -0.006 0.000 0.749 31 L CB -1.274 40.783 42.059 -0.003 0.000 0.903 31 L HN 0.427 nan 8.230 nan 0.000 0.439 32 G N -0.587 108.206 108.800 -0.011 0.000 2.794 32 G HA2 0.074 4.034 3.960 0.000 0.000 0.249 32 G HA3 0.074 4.034 3.960 0.000 0.000 0.249 32 G C -1.709 173.176 174.900 -0.025 0.000 1.236 32 G CA 0.089 45.177 45.100 -0.019 0.000 0.880 32 G HN 0.389 nan 8.290 nan 0.000 0.586 33 P HA -0.001 nan 4.420 nan 0.000 0.223 33 P C 0.585 177.867 177.300 -0.031 0.000 1.151 33 P CA 1.075 64.151 63.100 -0.039 0.000 0.787 33 P CB 0.383 32.048 31.700 -0.058 0.000 0.788 34 K N 0.771 121.153 120.400 -0.030 0.000 3.129 34 K HA 0.334 4.654 4.320 0.000 0.000 0.224 34 K C 0.815 177.408 176.600 -0.012 0.000 1.249 34 K CA -0.433 55.842 56.287 -0.020 0.000 1.177 34 K CB 0.517 33.006 32.500 -0.019 0.000 1.393 34 K HN 0.034 nan 8.250 nan 0.000 0.459 35 G N 0.822 109.615 108.800 -0.012 0.000 2.572 35 G HA2 0.185 4.145 3.960 0.000 0.000 0.261 35 G HA3 0.185 4.145 3.960 0.000 0.000 0.261 35 G C 0.087 174.984 174.900 -0.005 0.000 1.197 35 G CA -0.596 44.500 45.100 -0.007 0.000 0.870 35 G HN 0.180 nan 8.290 nan 0.000 0.548 36 R N -0.403 120.096 120.500 -0.002 0.000 2.541 36 R HA 0.259 4.599 4.340 0.000 0.000 0.263 36 R C 0.447 176.745 176.300 -0.002 0.000 1.112 36 R CA -0.535 55.565 56.100 -0.001 0.000 1.170 36 R CB 0.305 30.605 30.300 0.000 0.000 1.167 36 R HN 0.854 nan 8.270 nan 0.000 0.582 37 N N -1.135 117.564 118.700 -0.001 0.000 2.335 37 N HA 0.495 5.235 4.740 0.000 0.000 0.304 37 N C -0.957 174.553 175.510 -0.001 0.000 1.135 37 N CA -0.829 52.220 53.050 -0.001 0.000 0.817 37 N CB 1.825 40.311 38.487 -0.001 0.000 1.294 37 N HN 0.036 nan 8.380 nan 0.000 0.497 38 V N 0.898 120.811 119.914 -0.001 0.000 2.769 38 V HA 0.383 4.503 4.120 0.000 0.000 0.312 38 V C -0.118 175.976 176.094 0.000 0.000 1.058 38 V CA -0.804 61.496 62.300 -0.000 0.000 0.952 38 V CB 1.967 33.789 31.823 -0.001 0.000 1.019 38 V HN 0.488 nan 8.190 nan 0.000 0.445 39 V N 4.793 124.707 119.914 0.000 0.000 2.357 39 V HA 0.404 4.524 4.120 0.000 0.000 0.284 39 V C -0.570 175.524 176.094 0.001 0.000 1.018 39 V CA -0.542 61.758 62.300 0.001 0.000 0.841 39 V CB 1.434 33.258 31.823 0.001 0.000 0.991 39 V HN 0.487 nan 8.190 nan 0.000 0.437 40 L N 3.739 124.964 121.223 0.003 0.000 2.262 40 L HA 0.450 4.790 4.340 0.000 0.000 0.288 40 L C 0.021 176.894 176.870 0.006 0.000 1.035 40 L CA -0.186 54.655 54.840 0.003 0.000 0.820 40 L CB 1.044 43.105 42.059 0.004 0.000 1.204 40 L HN 0.642 nan 8.230 nan 0.000 0.424 41 D N 3.373 123.774 120.400 0.002 0.000 2.425 41 D HA 0.088 4.728 4.640 0.000 0.000 0.247 41 D C -0.034 176.271 176.300 0.008 0.000 1.147 41 D CA 0.403 54.404 54.000 0.001 0.000 0.879 41 D CB 0.905 41.700 40.800 -0.007 0.000 1.179 41 D HN 0.316 nan 8.370 nan 0.000 0.456 42 K N 2.005 122.416 120.400 0.018 0.000 2.130 42 K HA 0.242 4.562 4.320 0.000 0.000 0.268 42 K C 1.043 177.658 176.600 0.025 0.000 0.983 42 K CA -0.606 55.708 56.287 0.044 0.000 0.893 42 K CB 1.341 33.883 32.500 0.070 0.000 1.066 42 K HN 0.370 nan 8.250 nan 0.000 0.450 43 S N 1.953 117.671 115.700 0.031 0.000 2.343 43 S HA -0.077 4.393 4.470 0.000 0.000 0.219 43 S C 0.290 174.753 174.600 -0.228 0.000 1.033 43 S CA 1.218 59.331 58.200 -0.144 0.000 1.014 43 S CB -0.145 62.928 63.200 -0.213 0.000 0.915 43 S HN 0.392 nan 8.310 nan 0.000 0.435 44 F N 1.638 121.585 119.950 -0.005 0.000 2.405 44 F HA 0.609 5.136 4.527 0.000 0.000 0.355 44 F C 1.143 176.940 175.800 -0.004 0.000 1.121 44 F CA -0.058 57.939 58.000 -0.004 0.000 1.112 44 F CB 0.481 39.478 39.000 -0.004 0.000 1.126 44 F HN 0.426 nan 8.300 nan 0.000 0.481 45 G N 1.462 110.344 108.800 0.136 0.000 2.527 45 G HA2 0.127 4.087 3.960 0.000 0.000 0.227 45 G HA3 0.127 4.087 3.960 0.000 0.000 0.227 45 G C -0.456 174.473 174.900 0.049 0.000 1.291 45 G CA -0.664 44.487 45.100 0.085 0.000 0.904 45 G HN 1.084 nan 8.290 nan 0.000 0.577 46 A N 2.136 124.980 122.820 0.040 0.000 2.477 46 A HA 0.652 4.972 4.320 0.000 0.000 0.246 46 A C -0.563 177.036 177.584 0.025 0.000 1.078 46 A CA 0.235 52.288 52.037 0.025 0.000 0.770 46 A CB -0.226 18.787 19.000 0.021 0.000 1.011 46 A HN 0.912 nan 8.150 nan 0.000 0.494 47 P HA 0.166 nan 4.420 nan 0.000 0.272 47 P C -0.394 176.914 177.300 0.013 0.000 1.254 47 P CA 0.091 63.199 63.100 0.013 0.000 0.795 47 P CB 0.406 32.109 31.700 0.006 0.000 1.022 48 T N 1.044 115.605 114.554 0.012 0.000 2.792 48 T HA 0.531 4.881 4.350 0.000 0.000 0.280 48 T C 0.231 174.934 174.700 0.006 0.000 0.990 48 T CA -0.336 61.770 62.100 0.010 0.000 0.960 48 T CB 0.364 69.238 68.868 0.011 0.000 0.939 48 T HN 0.194 nan 8.240 nan 0.000 0.439 49 I N 2.480 123.052 120.570 0.005 0.000 2.437 49 I HA 0.683 4.853 4.170 0.000 0.000 0.298 49 I C 0.509 176.627 176.117 0.002 0.000 0.984 49 I CA -0.469 60.832 61.300 0.003 0.000 1.214 49 I CB 1.942 39.943 38.000 0.002 0.000 1.365 49 I HN 0.546 nan 8.210 nan 0.000 0.469 50 T N 3.585 118.139 114.554 0.001 0.000 2.786 50 T HA 0.348 4.698 4.350 0.000 0.000 0.316 50 T C -0.580 174.119 174.700 -0.002 0.000 1.503 50 T CA -0.670 61.430 62.100 -0.000 0.000 1.019 50 T CB 1.581 70.449 68.868 -0.000 0.000 1.415 50 T HN 0.695 nan 8.240 nan 0.000 0.496 51 K N 0.959 121.358 120.400 -0.003 0.000 2.469 51 K HA 0.219 4.539 4.320 0.000 0.000 0.204 51 K C -0.739 175.858 176.600 -0.004 0.000 1.047 51 K CA -0.284 56.001 56.287 -0.004 0.000 1.072 51 K CB 0.529 33.026 32.500 -0.005 0.000 0.863 51 K HN 0.443 nan 8.250 nan 0.000 0.530 52 D N 0.513 120.910 120.400 -0.004 0.000 2.441 52 D HA 0.103 4.743 4.640 0.000 0.000 0.221 52 D C 1.276 177.573 176.300 -0.005 0.000 1.156 52 D CA -0.144 53.853 54.000 -0.004 0.000 0.896 52 D CB 0.967 41.764 40.800 -0.003 0.000 1.028 52 D HN 0.211 nan 8.370 nan 0.000 0.509 53 G N 2.445 111.241 108.800 -0.006 0.000 2.556 53 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 53 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 53 G C 1.617 176.512 174.900 -0.007 0.000 1.156 53 G CA 0.969 46.066 45.100 -0.006 0.000 0.766 53 G HN 0.484 nan 8.290 nan 0.000 0.583 54 V N 0.824 120.733 119.914 -0.008 0.000 2.282 54 V HA -0.245 3.875 4.120 0.000 0.000 0.249 54 V C 3.144 179.233 176.094 -0.008 0.000 1.057 54 V CA 2.444 64.738 62.300 -0.009 0.000 1.032 54 V CB -0.670 31.147 31.823 -0.010 0.000 0.645 54 V HN 0.412 nan 8.190 nan 0.000 0.447 55 S N -0.600 115.096 115.700 -0.006 0.000 2.348 55 S HA -0.167 4.303 4.470 0.000 0.000 0.221 55 S C 1.978 176.575 174.600 -0.005 0.000 1.033 55 S CA 1.517 59.714 58.200 -0.005 0.000 1.010 55 S CB -0.273 62.925 63.200 -0.003 0.000 0.891 55 S HN 0.348 nan 8.310 nan 0.000 0.442 56 V N 2.419 122.330 119.914 -0.004 0.000 2.215 56 V HA -0.334 3.786 4.120 0.000 0.000 0.249 56 V C 2.672 178.763 176.094 -0.005 0.000 1.054 56 V CA 2.063 64.360 62.300 -0.004 0.000 1.012 56 V CB -1.453 30.368 31.823 -0.003 0.000 0.639 56 V HN 0.566 nan 8.190 nan 0.000 0.448 57 A N -0.037 122.779 122.820 -0.007 0.000 1.882 57 A HA -0.418 3.902 4.320 0.000 0.000 0.220 57 A C 2.339 179.917 177.584 -0.010 0.000 1.253 57 A CA 3.163 55.195 52.037 -0.009 0.000 0.664 57 A CB -0.930 18.064 19.000 -0.011 0.000 0.838 57 A HN 0.569 nan 8.150 nan 0.000 0.460 58 R N -0.655 119.839 120.500 -0.010 0.000 2.159 58 R HA -0.279 4.061 4.340 0.000 0.000 0.252 58 R C 1.937 178.231 176.300 -0.010 0.000 1.144 58 R CA 2.338 58.431 56.100 -0.011 0.000 0.961 58 R CB -0.327 29.967 30.300 -0.011 0.000 0.877 58 R HN 0.541 nan 8.270 nan 0.000 0.444 59 E N -0.106 120.090 120.200 -0.007 0.000 2.358 59 E HA 0.032 4.382 4.350 0.000 0.000 0.195 59 E C -0.090 176.506 176.600 -0.006 0.000 1.010 59 E CA 0.215 56.612 56.400 -0.006 0.000 0.856 59 E CB 0.142 29.840 29.700 -0.003 0.000 0.795 59 E HN 0.244 nan 8.360 nan 0.000 0.504 60 I N 2.016 122.582 120.570 -0.006 0.000 2.517 60 I HA 0.116 4.286 4.170 0.000 0.000 0.285 60 I C 0.198 176.311 176.117 -0.006 0.000 1.106 60 I CA 0.479 61.776 61.300 -0.005 0.000 1.402 60 I CB 0.123 38.121 38.000 -0.004 0.000 1.399 60 I HN 0.078 nan 8.210 nan 0.000 0.535 61 E N 7.491 127.688 120.200 -0.005 0.000 2.343 61 E HA 0.411 4.761 4.350 0.000 0.000 0.288 61 E C -1.773 174.824 176.600 -0.004 0.000 0.907 61 E CA -0.558 55.839 56.400 -0.006 0.000 0.792 61 E CB 1.561 31.256 29.700 -0.008 0.000 1.275 61 E HN 0.464 nan 8.360 nan 0.000 0.402 62 L N 3.284 124.506 121.223 -0.001 0.000 2.416 62 L HA 0.393 4.733 4.340 0.000 0.000 0.262 62 L C 1.585 178.452 176.870 -0.003 0.000 1.093 62 L CA -0.454 54.387 54.840 0.002 0.000 0.801 62 L CB 1.134 43.199 42.059 0.011 0.000 1.191 62 L HN 0.741 nan 8.230 nan 0.000 0.459 63 E N 0.373 120.572 120.200 -0.002 0.000 2.076 63 E HA -0.144 4.206 4.350 0.000 0.000 0.190 63 E C 0.471 177.065 176.600 -0.010 0.000 0.979 63 E CA 0.295 56.690 56.400 -0.009 0.000 0.807 63 E CB 0.289 29.986 29.700 -0.005 0.000 0.761 63 E HN 0.651 nan 8.360 nan 0.000 0.454 64 D N 1.602 122.007 120.400 0.008 0.000 2.363 64 D HA -0.017 4.623 4.640 0.000 0.000 0.263 64 D C -0.501 175.805 176.300 0.011 0.000 1.258 64 D CA 0.173 54.186 54.000 0.023 0.000 0.907 64 D CB 0.583 41.421 40.800 0.063 0.000 1.107 64 D HN 0.069 nan 8.370 nan 0.000 0.495 65 K N 2.660 123.019 120.400 -0.069 0.000 2.188 65 K HA 0.050 4.370 4.320 0.000 0.000 0.246 65 K C 0.676 177.263 176.600 -0.021 0.000 1.026 65 K CA -0.461 55.743 56.287 -0.138 0.000 0.871 65 K CB 0.594 32.900 32.500 -0.323 0.000 1.042 65 K HN 0.375 nan 8.250 nan 0.000 0.509 66 F N -1.118 118.822 119.950 -0.015 0.000 2.537 66 F HA -0.381 4.146 4.527 0.000 0.000 0.730 66 F C 1.820 177.612 175.800 -0.013 0.000 0.486 66 F CA 1.925 59.915 58.000 -0.017 0.000 0.752 66 F CB -1.384 37.609 39.000 -0.012 0.000 1.614 66 F HN 0.727 nan 8.300 nan 0.000 0.273 67 E N 0.075 120.413 120.200 0.230 0.000 2.038 67 E HA -0.260 4.090 4.350 0.000 0.000 0.195 67 E C 1.619 178.264 176.600 0.075 0.000 1.000 67 E CA 1.559 58.027 56.400 0.112 0.000 0.803 67 E CB -0.412 29.338 29.700 0.083 0.000 0.750 67 E HN 0.536 nan 8.360 nan 0.000 0.448 68 N N 0.494 119.229 118.700 0.059 0.000 2.149 68 N HA -0.190 4.550 4.740 0.000 0.000 0.188 68 N C 1.774 177.301 175.510 0.029 0.000 1.019 68 N CA 1.499 54.565 53.050 0.027 0.000 0.857 68 N CB 0.003 38.492 38.487 0.004 0.000 0.997 68 N HN 0.096 nan 8.380 nan 0.000 0.426 69 M N -0.522 119.107 119.600 0.049 0.000 2.084 69 M HA -0.076 4.404 4.480 0.000 0.000 0.259 69 M C 2.372 178.693 176.300 0.036 0.000 1.072 69 M CA 1.851 57.178 55.300 0.045 0.000 1.107 69 M CB -1.220 31.431 32.600 0.084 0.000 1.299 69 M HN 0.311 nan 8.290 nan 0.000 0.413 70 G N 0.266 109.094 108.800 0.047 0.000 2.606 70 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 70 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 70 G C 1.606 176.515 174.900 0.015 0.000 1.152 70 G CA 1.801 46.918 45.100 0.027 0.000 0.765 70 G HN 0.594 nan 8.290 nan 0.000 0.595 71 A N -0.265 122.565 122.820 0.015 0.000 1.841 71 A HA -0.066 4.254 4.320 0.000 0.000 0.214 71 A C 2.414 179.997 177.584 -0.003 0.000 1.195 71 A CA 2.112 54.153 52.037 0.005 0.000 0.611 71 A CB -0.550 18.453 19.000 0.006 0.000 0.835 71 A HN 0.320 nan 8.150 nan 0.000 0.443 72 Q N -0.425 119.374 119.800 -0.002 0.000 2.152 72 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 72 Q C 2.134 178.123 176.000 -0.018 0.000 0.985 72 Q CA 1.887 57.683 55.803 -0.011 0.000 0.863 72 Q CB -0.654 28.079 28.738 -0.009 0.000 0.904 72 Q HN 0.793 nan 8.270 nan 0.000 0.422 73 M N -0.436 119.157 119.600 -0.012 0.000 2.149 73 M HA -0.166 4.314 4.480 0.000 0.000 0.261 73 M C 2.234 178.516 176.300 -0.031 0.000 1.064 73 M CA 1.178 56.467 55.300 -0.018 0.000 1.102 73 M CB -0.316 32.280 32.600 -0.006 0.000 1.369 73 M HN -0.011 nan 8.290 nan 0.000 0.408 74 V N 0.307 120.207 119.914 -0.024 0.000 2.239 74 V HA -0.227 3.893 4.120 0.000 0.000 0.242 74 V C 2.140 178.207 176.094 -0.046 0.000 1.038 74 V CA 1.713 63.996 62.300 -0.029 0.000 1.002 74 V CB -0.734 31.080 31.823 -0.014 0.000 0.641 74 V HN 0.396 nan 8.190 nan 0.000 0.449 75 K N -0.015 120.364 120.400 -0.035 0.000 2.097 75 K HA -0.348 3.972 4.320 0.000 0.000 0.214 75 K C 2.141 178.703 176.600 -0.063 0.000 1.052 75 K CA 2.428 58.691 56.287 -0.040 0.000 0.932 75 K CB -0.323 32.160 32.500 -0.028 0.000 0.716 75 K HN 0.599 nan 8.250 nan 0.000 0.455 76 E N 0.640 120.800 120.200 -0.068 0.000 2.005 76 E HA -0.220 4.130 4.350 0.000 0.000 0.198 76 E C 2.043 178.547 176.600 -0.160 0.000 1.010 76 E CA 1.684 58.029 56.400 -0.092 0.000 0.825 76 E CB -0.131 29.521 29.700 -0.079 0.000 0.769 76 E HN 0.160 nan 8.360 nan 0.000 0.456 77 V N 0.716 120.514 119.914 -0.194 0.000 2.407 77 V HA -0.211 3.909 4.120 0.000 0.000 0.248 77 V C 2.217 178.081 176.094 -0.383 0.000 1.055 77 V CA 2.197 64.271 62.300 -0.375 0.000 1.049 77 V CB -0.474 31.169 31.823 -0.300 0.000 0.662 77 V HN 0.485 nan 8.190 nan 0.000 0.455 78 A N -0.985 121.730 122.820 -0.175 0.000 1.972 78 A HA -0.196 4.124 4.320 0.000 0.000 0.219 78 A C 2.528 180.057 177.584 -0.093 0.000 1.169 78 A CA 2.205 54.187 52.037 -0.091 0.000 0.635 78 A CB -0.835 18.141 19.000 -0.041 0.000 0.810 78 A HN 0.619 nan 8.150 nan 0.000 0.446 79 S N -0.333 115.298 115.700 -0.114 0.000 2.345 79 S HA -0.164 4.306 4.470 0.000 0.000 0.220 79 S C 2.016 176.556 174.600 -0.100 0.000 1.031 79 S CA 1.567 59.717 58.200 -0.083 0.000 0.996 79 S CB -0.331 62.827 63.200 -0.070 0.000 0.882 79 S HN 0.595 nan 8.310 nan 0.000 0.445 80 K N 1.125 121.402 120.400 -0.204 0.000 2.127 80 K HA -0.169 4.151 4.320 0.000 0.000 0.208 80 K C 2.313 178.902 176.600 -0.018 0.000 1.047 80 K CA 1.268 57.424 56.287 -0.218 0.000 0.927 80 K CB -0.522 31.644 32.500 -0.556 0.000 0.716 80 K HN 0.472 nan 8.250 nan 0.000 0.450 81 A N 2.481 125.284 122.820 -0.027 0.000 1.834 81 A HA -0.287 4.033 4.320 0.000 0.000 0.216 81 A C 2.080 179.754 177.584 0.150 0.000 1.203 81 A CA 1.975 54.220 52.037 0.347 0.000 0.621 81 A CB -0.995 18.180 19.000 0.291 0.000 0.841 81 A HN 0.387 nan 8.150 nan 0.000 0.446 82 N N 0.298 119.026 118.700 0.048 0.000 2.060 82 N HA -0.248 4.492 4.740 0.000 0.000 0.195 82 N C 1.221 176.724 175.510 -0.011 0.000 1.028 82 N CA 2.230 55.273 53.050 -0.011 0.000 0.861 82 N CB -0.595 37.870 38.487 -0.037 0.000 1.029 82 N HN 0.412 nan 8.380 nan 0.000 0.428 83 D N 0.201 120.610 120.400 0.015 0.000 2.170 83 D HA -0.133 4.507 4.640 0.000 0.000 0.193 83 D C 0.698 177.031 176.300 0.054 0.000 1.004 83 D CA 1.613 55.630 54.000 0.030 0.000 0.860 83 D CB -0.331 40.486 40.800 0.029 0.000 0.931 83 D HN 0.473 nan 8.370 nan 0.000 0.448 84 A N -1.474 121.400 122.820 0.091 0.000 2.842 84 A HA 0.687 5.007 4.320 0.000 0.000 0.298 84 A C 0.862 178.476 177.584 0.050 0.000 1.293 84 A CA 0.529 52.616 52.037 0.084 0.000 0.959 84 A CB 0.381 19.451 19.000 0.117 0.000 1.119 84 A HN 0.137 nan 8.150 nan 0.000 0.564 85 A N -2.434 120.395 122.820 0.016 0.000 2.452 85 A HA 0.450 4.770 4.320 0.000 0.000 0.147 85 A C 1.508 179.042 177.584 -0.084 0.000 1.842 85 A CA 0.875 52.907 52.037 -0.009 0.000 1.336 85 A CB -0.641 18.359 19.000 0.001 0.000 1.524 85 A HN 2.002 nan 8.150 nan 0.000 0.369 86 G N -0.879 107.802 108.800 -0.198 0.000 2.175 86 G HA2 -0.094 3.866 3.960 0.000 0.000 0.244 86 G HA3 -0.094 3.866 3.960 0.000 0.000 0.244 86 G C -0.180 174.542 174.900 -0.297 0.000 0.982 86 G CA 0.882 45.678 45.100 -0.507 0.000 0.641 86 G HN 1.146 nan 8.290 nan 0.000 0.527 87 D N -2.899 117.418 120.400 -0.138 0.000 2.804 87 D HA 0.496 5.136 4.640 0.000 0.000 0.309 87 D C 1.000 177.281 176.300 -0.032 0.000 1.311 87 D CA 1.147 55.100 54.000 -0.078 0.000 0.765 87 D CB 0.501 41.265 40.800 -0.061 0.000 1.293 87 D HN 1.352 nan 8.370 nan 0.000 0.434 88 G N -0.431 108.359 108.800 -0.017 0.000 2.232 88 G HA2 -0.326 3.634 3.960 0.000 0.000 0.226 88 G HA3 -0.326 3.634 3.960 0.000 0.000 0.226 88 G C 1.150 176.056 174.900 0.010 0.000 0.996 88 G CA 1.176 46.279 45.100 0.004 0.000 0.626 88 G HN 0.594 nan 8.290 nan 0.000 0.509 89 T N 1.274 115.828 114.554 0.001 0.000 2.635 89 T HA -0.287 4.064 4.350 0.000 0.000 0.265 89 T C 2.369 177.068 174.700 -0.001 0.000 1.058 89 T CA 2.912 65.010 62.100 -0.003 0.000 1.162 89 T CB -0.932 67.927 68.868 -0.016 0.000 0.859 89 T HN 0.592 nan 8.240 nan 0.000 0.449 90 T N 1.719 116.271 114.554 -0.003 0.000 2.639 90 T HA -0.114 4.236 4.350 0.000 0.000 0.261 90 T C 2.352 177.055 174.700 0.004 0.000 1.053 90 T CA 1.795 63.894 62.100 -0.002 0.000 1.158 90 T CB -1.028 67.837 68.868 -0.004 0.000 0.863 90 T HN 0.449 nan 8.240 nan 0.000 0.413 91 T N 2.386 116.943 114.554 0.006 0.000 2.620 91 T HA -0.238 4.112 4.350 0.000 0.000 0.267 91 T C 2.308 177.019 174.700 0.019 0.000 1.044 91 T CA 1.606 63.712 62.100 0.010 0.000 1.161 91 T CB -0.828 68.046 68.868 0.010 0.000 0.862 91 T HN 0.464 nan 8.240 nan 0.000 0.438 92 A N 1.256 124.092 122.820 0.028 0.000 1.873 92 A HA -0.211 4.109 4.320 0.000 0.000 0.218 92 A C 2.597 180.199 177.584 0.030 0.000 1.193 92 A CA 2.543 54.606 52.037 0.045 0.000 0.629 92 A CB -1.501 17.539 19.000 0.066 0.000 0.826 92 A HN 0.520 nan 8.150 nan 0.000 0.447 93 T N -0.069 114.494 114.554 0.016 0.000 2.635 93 T HA -0.180 4.170 4.350 0.000 0.000 0.267 93 T C 1.903 176.609 174.700 0.010 0.000 1.040 93 T CA 1.898 64.003 62.100 0.008 0.000 1.156 93 T CB -0.739 68.130 68.868 0.001 0.000 0.863 93 T HN 0.204 nan 8.240 nan 0.000 0.430 94 V N 1.649 121.569 119.914 0.010 0.000 2.250 94 V HA -0.216 3.904 4.120 0.000 0.000 0.250 94 V C 2.528 178.629 176.094 0.012 0.000 1.060 94 V CA 1.822 64.128 62.300 0.009 0.000 1.030 94 V CB -0.902 30.926 31.823 0.008 0.000 0.643 94 V HN 0.416 nan 8.190 nan 0.000 0.445 95 L N -0.028 121.205 121.223 0.016 0.000 2.017 95 L HA -0.160 4.180 4.340 0.000 0.000 0.208 95 L C 2.801 179.683 176.870 0.019 0.000 1.073 95 L CA 1.541 56.392 54.840 0.018 0.000 0.745 95 L CB -0.967 41.106 42.059 0.023 0.000 0.894 95 L HN 0.357 nan 8.230 nan 0.000 0.432 96 A N -0.211 122.622 122.820 0.022 0.000 1.881 96 A HA -0.390 3.931 4.320 0.000 0.000 0.219 96 A C 2.273 179.866 177.584 0.014 0.000 1.215 96 A CA 2.550 54.600 52.037 0.021 0.000 0.648 96 A CB -0.925 18.085 19.000 0.017 0.000 0.832 96 A HN 0.548 nan 8.150 nan 0.000 0.455 97 Q N -0.804 119.003 119.800 0.011 0.000 1.985 97 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 97 Q C 2.267 178.273 176.000 0.009 0.000 0.996 97 Q CA 2.206 58.014 55.803 0.009 0.000 0.851 97 Q CB -0.491 28.251 28.738 0.007 0.000 0.921 97 Q HN 0.626 nan 8.270 nan 0.000 0.418 98 A N 1.005 123.831 122.820 0.010 0.000 1.893 98 A HA -0.305 4.015 4.320 0.000 0.000 0.222 98 A C 2.021 179.611 177.584 0.010 0.000 1.309 98 A CA 2.346 54.389 52.037 0.010 0.000 0.681 98 A CB -1.268 17.739 19.000 0.011 0.000 0.842 98 A HN 0.560 nan 8.150 nan 0.000 0.468 99 I N -0.541 120.036 120.570 0.012 0.000 2.072 99 I HA -0.274 3.897 4.170 0.000 0.000 0.235 99 I C 2.403 178.526 176.117 0.009 0.000 1.058 99 I CA 1.753 63.059 61.300 0.011 0.000 1.320 99 I CB -0.571 37.438 38.000 0.014 0.000 1.047 99 I HN 0.376 nan 8.210 nan 0.000 0.397 100 I N 0.657 121.233 120.570 0.010 0.000 2.147 100 I HA -0.411 3.759 4.170 0.000 0.000 0.245 100 I C 2.592 178.712 176.117 0.005 0.000 1.059 100 I CA 2.116 63.420 61.300 0.007 0.000 1.320 100 I CB -1.086 36.918 38.000 0.007 0.000 1.021 100 I HN 0.394 nan 8.210 nan 0.000 0.415 101 T N 0.259 114.817 114.554 0.005 0.000 2.580 101 T HA -0.195 4.155 4.350 0.000 0.000 0.265 101 T C 1.807 176.510 174.700 0.004 0.000 1.063 101 T CA 1.571 63.673 62.100 0.004 0.000 1.170 101 T CB -0.289 68.582 68.868 0.005 0.000 0.863 101 T HN 0.336 nan 8.240 nan 0.000 0.418 102 E N 0.921 121.124 120.200 0.005 0.000 2.017 102 E HA -0.060 4.290 4.350 0.000 0.000 0.193 102 E C 2.675 179.277 176.600 0.004 0.000 0.997 102 E CA 1.397 57.799 56.400 0.004 0.000 0.804 102 E CB -1.135 28.568 29.700 0.005 0.000 0.757 102 E HN 0.569 nan 8.360 nan 0.000 0.448 103 G N 0.895 109.698 108.800 0.005 0.000 2.499 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.221 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.221 103 G C 1.497 176.399 174.900 0.003 0.000 1.109 103 G CA 0.500 45.603 45.100 0.004 0.000 0.749 103 G HN 0.135 nan 8.290 nan 0.000 0.568 104 L N -0.248 120.976 121.223 0.002 0.000 2.307 104 L HA 0.288 4.628 4.340 0.000 0.000 0.211 104 L C 2.594 179.463 176.870 -0.001 0.000 1.099 104 L CA 1.104 55.944 54.840 0.000 0.000 0.816 104 L CB -0.178 41.881 42.059 -0.001 0.000 0.952 104 L HN 0.132 nan 8.230 nan 0.000 0.455 105 K N -0.882 119.518 120.400 0.000 0.000 2.031 105 K HA -0.037 4.283 4.320 0.000 0.000 0.205 105 K C 2.118 178.718 176.600 0.000 0.000 1.049 105 K CA 1.142 57.429 56.287 0.000 0.000 0.939 105 K CB -0.319 32.181 32.500 0.001 0.000 0.717 105 K HN 0.291 nan 8.250 nan 0.000 0.438 106 A N 1.823 124.644 122.820 0.001 0.000 1.859 106 A HA -0.228 4.092 4.320 0.000 0.000 0.218 106 A C 2.483 180.068 177.584 0.001 0.000 1.209 106 A CA 2.634 54.672 52.037 0.002 0.000 0.639 106 A CB -1.420 17.581 19.000 0.002 0.000 0.835 106 A HN 0.208 nan 8.150 nan 0.000 0.450 107 V N -2.047 117.868 119.914 0.001 0.000 2.278 107 V HA -0.247 3.873 4.120 0.000 0.000 0.251 107 V C 2.529 178.623 176.094 0.001 0.000 1.062 107 V CA 2.486 64.787 62.300 0.002 0.000 1.038 107 V CB -1.743 30.081 31.823 0.002 0.000 0.646 107 V HN 0.738 nan 8.190 nan 0.000 0.447 108 A N 0.061 122.881 122.820 -0.001 0.000 2.168 108 A HA 0.431 4.751 4.320 0.000 0.000 0.215 108 A C 2.276 179.859 177.584 -0.001 0.000 1.152 108 A CA 1.472 53.508 52.037 -0.002 0.000 0.716 108 A CB -0.689 18.309 19.000 -0.003 0.000 0.794 108 A HN 1.047 nan 8.150 nan 0.000 0.465 109 A N -2.079 120.741 122.820 -0.001 0.000 2.132 109 A HA 0.435 4.755 4.320 0.000 0.000 0.213 109 A C 1.724 179.308 177.584 -0.001 0.000 1.154 109 A CA 1.404 53.441 52.037 -0.001 0.000 0.753 109 A CB -0.305 18.695 19.000 0.000 0.000 0.826 109 A HN 1.587 nan 8.150 nan 0.000 0.469 110 G N -2.105 106.694 108.800 -0.000 0.000 2.421 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.188 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.188 110 G C 0.245 175.146 174.900 0.001 0.000 1.001 110 G CA -0.025 45.075 45.100 -0.000 0.000 0.693 110 G HN 0.270 nan 8.290 nan 0.000 0.479 111 M N 1.443 121.044 119.600 0.001 0.000 2.245 111 M HA 0.246 4.726 4.480 0.000 0.000 0.330 111 M C 0.725 177.026 176.300 0.003 0.000 1.098 111 M CA -0.256 55.045 55.300 0.002 0.000 1.172 111 M CB 0.328 32.929 32.600 0.002 0.000 1.467 111 M HN 0.248 nan 8.290 nan 0.000 0.454 112 N N 2.427 121.128 118.700 0.003 0.000 2.442 112 N HA 0.109 4.849 4.740 0.000 0.000 0.265 112 N C -2.255 173.258 175.510 0.005 0.000 1.138 112 N CA -1.387 51.665 53.050 0.004 0.000 0.956 112 N CB 1.196 39.686 38.487 0.004 0.000 1.067 112 N HN 0.258 nan 8.380 nan 0.000 0.474 113 P HA -0.043 nan 4.420 nan 0.000 0.216 113 P C 1.476 178.780 177.300 0.006 0.000 1.153 113 P CA 0.877 63.980 63.100 0.006 0.000 0.844 113 P CB 0.203 31.907 31.700 0.006 0.000 0.787 114 M N -0.267 119.337 119.600 0.007 0.000 2.149 114 M HA -0.164 4.316 4.480 0.000 0.000 0.261 114 M C 1.358 177.661 176.300 0.006 0.000 1.064 114 M CA 1.783 57.087 55.300 0.007 0.000 1.102 114 M CB -1.185 31.419 32.600 0.007 0.000 1.369 114 M HN -0.148 nan 8.290 nan 0.000 0.408 115 D N -0.665 119.738 120.400 0.005 0.000 2.091 115 D HA -0.083 4.557 4.640 0.000 0.000 0.199 115 D C 2.118 178.422 176.300 0.005 0.000 0.980 115 D CA 1.219 55.222 54.000 0.005 0.000 0.831 115 D CB -0.372 40.431 40.800 0.004 0.000 0.987 115 D HN 0.334 nan 8.370 nan 0.000 0.460 116 L N 1.132 122.359 121.223 0.005 0.000 2.010 116 L HA -0.265 4.075 4.340 0.000 0.000 0.219 116 L C 2.632 179.505 176.870 0.006 0.000 1.077 116 L CA 1.528 56.371 54.840 0.005 0.000 0.773 116 L CB -0.586 41.477 42.059 0.005 0.000 0.892 116 L HN 0.048 nan 8.230 nan 0.000 0.436 117 K N 0.427 120.831 120.400 0.007 0.000 2.001 117 K HA -0.276 4.044 4.320 0.000 0.000 0.214 117 K C 2.316 178.921 176.600 0.008 0.000 1.050 117 K CA 1.873 58.165 56.287 0.008 0.000 0.934 117 K CB -0.158 32.347 32.500 0.009 0.000 0.718 117 K HN 0.100 nan 8.250 nan 0.000 0.443 118 R N -0.159 120.345 120.500 0.007 0.000 2.122 118 R HA -0.177 4.163 4.340 0.000 0.000 0.236 118 R C 2.383 178.686 176.300 0.005 0.000 1.129 118 R CA 2.200 58.304 56.100 0.006 0.000 0.925 118 R CB -1.025 29.278 30.300 0.005 0.000 0.850 118 R HN 0.479 nan 8.270 nan 0.000 0.431 119 G N 0.902 109.706 108.800 0.005 0.000 2.547 119 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 119 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 119 G C 1.474 176.377 174.900 0.005 0.000 1.140 119 G CA 1.428 46.531 45.100 0.005 0.000 0.760 119 G HN 0.353 nan 8.290 nan 0.000 0.583 120 I N 0.863 121.437 120.570 0.006 0.000 2.072 120 I HA -0.144 4.026 4.170 0.000 0.000 0.235 120 I C 2.439 178.560 176.117 0.006 0.000 1.058 120 I CA 1.461 62.766 61.300 0.007 0.000 1.320 120 I CB -0.407 37.599 38.000 0.009 0.000 1.047 120 I HN 0.093 nan 8.210 nan 0.000 0.397 121 D N 1.020 121.424 120.400 0.007 0.000 2.191 121 D HA -0.286 4.354 4.640 0.000 0.000 0.195 121 D C 1.944 178.245 176.300 0.002 0.000 1.003 121 D CA 1.572 55.574 54.000 0.005 0.000 0.867 121 D CB -0.337 40.467 40.800 0.005 0.000 0.926 121 D HN 0.388 nan 8.370 nan 0.000 0.450 122 K N 0.857 121.258 120.400 0.003 0.000 1.973 122 K HA -0.143 4.177 4.320 0.000 0.000 0.212 122 K C 2.236 178.837 176.600 0.002 0.000 1.047 122 K CA 1.441 57.729 56.287 0.002 0.000 0.937 122 K CB -0.200 32.301 32.500 0.003 0.000 0.721 122 K HN 0.014 nan 8.250 nan 0.000 0.440 123 A N 0.898 123.720 122.820 0.003 0.000 1.896 123 A HA -0.230 4.090 4.320 0.000 0.000 0.220 123 A C 2.299 179.884 177.584 0.002 0.000 1.206 123 A CA 2.419 54.458 52.037 0.004 0.000 0.647 123 A CB -1.167 17.836 19.000 0.005 0.000 0.828 123 A HN 0.242 nan 8.150 nan 0.000 0.455 124 V N -0.466 119.449 119.914 0.001 0.000 2.214 124 V HA -0.313 3.807 4.120 0.000 0.000 0.247 124 V C 2.665 178.755 176.094 -0.006 0.000 1.051 124 V CA 2.705 65.004 62.300 -0.002 0.000 1.003 124 V CB -1.638 30.183 31.823 -0.003 0.000 0.635 124 V HN 0.665 nan 8.190 nan 0.000 0.447 125 T N 0.558 115.109 114.554 -0.006 0.000 2.602 125 T HA -0.384 3.966 4.350 0.000 0.000 0.264 125 T C 1.954 176.650 174.700 -0.006 0.000 1.085 125 T CA 2.505 64.601 62.100 -0.008 0.000 1.164 125 T CB -0.732 68.133 68.868 -0.005 0.000 0.860 125 T HN 0.644 nan 8.240 nan 0.000 0.442 126 A N 1.449 124.268 122.820 -0.003 0.000 1.845 126 A HA 0.136 4.456 4.320 0.000 0.000 0.215 126 A C 2.726 180.309 177.584 -0.000 0.000 1.195 126 A CA 2.241 54.278 52.037 -0.001 0.000 0.616 126 A CB -1.340 17.661 19.000 0.002 0.000 0.832 126 A HN 0.590 nan 8.150 nan 0.000 0.443 127 A N -0.576 122.244 122.820 -0.000 0.000 1.940 127 A HA -0.030 4.290 4.320 0.000 0.000 0.219 127 A C 2.204 179.786 177.584 -0.003 0.000 1.176 127 A CA 1.896 53.934 52.037 0.001 0.000 0.631 127 A CB -1.009 17.992 19.000 0.002 0.000 0.814 127 A HN 0.470 nan 8.150 nan 0.000 0.446 128 V N -0.248 119.661 119.914 -0.007 0.000 2.332 128 V HA -0.263 3.857 4.120 0.000 0.000 0.248 128 V C 2.533 178.622 176.094 -0.009 0.000 1.055 128 V CA 2.394 64.686 62.300 -0.013 0.000 1.038 128 V CB -0.826 30.985 31.823 -0.020 0.000 0.651 128 V HN 0.543 nan 8.190 nan 0.000 0.450 129 E N 0.198 120.394 120.200 -0.006 0.000 2.017 129 E HA -0.177 4.173 4.350 0.000 0.000 0.193 129 E C 2.317 178.917 176.600 0.000 0.000 0.997 129 E CA 1.184 57.582 56.400 -0.003 0.000 0.804 129 E CB -0.389 29.311 29.700 -0.002 0.000 0.757 129 E HN 0.513 nan 8.360 nan 0.000 0.448 130 E N 0.065 120.266 120.200 0.002 0.000 2.164 130 E HA -0.251 4.099 4.350 0.000 0.000 0.206 130 E C 2.126 178.730 176.600 0.006 0.000 1.032 130 E CA 0.956 57.360 56.400 0.006 0.000 0.832 130 E CB -0.432 29.273 29.700 0.008 0.000 0.742 130 E HN 0.172 nan 8.360 nan 0.000 0.460 131 L N 1.300 122.525 121.223 0.003 0.000 2.042 131 L HA -0.195 4.145 4.340 0.000 0.000 0.210 131 L C 2.227 179.099 176.870 0.003 0.000 1.076 131 L CA 1.748 56.590 54.840 0.003 0.000 0.749 131 L CB -0.325 41.733 42.059 -0.003 0.000 0.893 131 L HN 0.052 nan 8.230 nan 0.000 0.432 132 K N -1.079 119.322 120.400 0.000 0.000 2.063 132 K HA -0.161 4.159 4.320 0.000 0.000 0.208 132 K C 2.088 178.690 176.600 0.004 0.000 1.048 132 K CA 1.335 57.623 56.287 0.001 0.000 0.928 132 K CB -0.406 32.093 32.500 -0.001 0.000 0.713 132 K HN 0.379 nan 8.250 nan 0.000 0.442 133 A N 1.764 124.587 122.820 0.006 0.000 1.845 133 A HA -0.160 4.160 4.320 0.000 0.000 0.215 133 A C 2.147 179.738 177.584 0.011 0.000 1.195 133 A CA 1.262 53.304 52.037 0.008 0.000 0.616 133 A CB -0.706 18.300 19.000 0.009 0.000 0.832 133 A HN 0.241 nan 8.150 nan 0.000 0.443 134 L N 0.494 121.725 121.223 0.013 0.000 2.191 134 L HA 0.005 4.345 4.340 0.000 0.000 0.212 134 L C 1.471 178.350 176.870 0.015 0.000 1.103 134 L CA 1.471 56.321 54.840 0.017 0.000 0.769 134 L CB -0.826 41.244 42.059 0.019 0.000 0.908 134 L HN 0.297 nan 8.230 nan 0.000 0.438 135 S N -0.467 115.239 115.700 0.011 0.000 2.544 135 S HA 0.131 4.601 4.470 0.000 0.000 0.290 135 S C -0.136 174.470 174.600 0.011 0.000 1.276 135 S CA -0.504 57.702 58.200 0.010 0.000 1.075 135 S CB -0.072 63.131 63.200 0.006 0.000 0.849 135 S HN 0.102 nan 8.310 nan 0.000 0.494 136 V N 9.248 129.169 119.914 0.011 0.000 2.383 136 V HA 0.341 4.461 4.120 0.000 0.000 0.275 136 V C -1.867 174.233 176.094 0.010 0.000 1.036 136 V CA -1.833 60.474 62.300 0.012 0.000 0.889 136 V CB 1.016 32.847 31.823 0.014 0.000 0.985 136 V HN 0.761 nan 8.190 nan 0.000 0.459 137 P HA 0.050 nan 4.420 nan 0.000 0.271 137 P C -0.532 176.773 177.300 0.009 0.000 1.233 137 P CA -0.096 63.009 63.100 0.008 0.000 0.795 137 P CB 0.371 32.076 31.700 0.008 0.000 0.936 138 C N 1.331 120.636 119.300 0.008 0.000 3.171 138 C HA 0.504 4.965 4.460 0.000 0.000 0.336 138 C C 1.013 176.008 174.990 0.008 0.000 1.035 138 C CA 0.286 59.309 59.018 0.008 0.000 1.361 138 C CB -0.955 26.790 27.740 0.009 0.000 1.804 138 C HN 0.620 nan 8.230 nan 0.000 0.535 139 S N 2.585 118.289 115.700 0.007 0.000 3.249 139 S HA 0.193 4.663 4.470 0.000 0.000 0.237 139 S C 0.308 174.911 174.600 0.005 0.000 1.007 139 S CA 0.708 58.912 58.200 0.006 0.000 0.811 139 S CB -0.207 62.997 63.200 0.006 0.000 0.832 139 S HN 0.935 nan 8.310 nan 0.000 0.573 140 D N 1.865 122.268 120.400 0.005 0.000 2.449 140 D HA 0.127 4.767 4.640 0.000 0.000 0.236 140 D C 0.814 177.116 176.300 0.004 0.000 1.149 140 D CA 0.362 54.365 54.000 0.004 0.000 0.878 140 D CB 0.393 41.195 40.800 0.004 0.000 1.198 140 D HN 0.139 nan 8.370 nan 0.000 0.446 141 S N 0.683 116.384 115.700 0.003 0.000 2.462 141 S HA -0.233 4.238 4.470 0.000 0.000 0.243 141 S C 1.494 176.095 174.600 0.003 0.000 1.003 141 S CA 1.371 59.572 58.200 0.002 0.000 0.970 141 S CB -0.291 62.910 63.200 0.001 0.000 0.762 141 S HN 0.667 nan 8.310 nan 0.000 0.510 142 K N 1.694 122.096 120.400 0.003 0.000 1.973 142 K HA -0.020 4.300 4.320 0.000 0.000 0.210 142 K C 2.350 178.953 176.600 0.004 0.000 1.045 142 K CA 1.179 57.468 56.287 0.003 0.000 0.937 142 K CB -0.504 31.998 32.500 0.004 0.000 0.721 142 K HN 0.244 nan 8.250 nan 0.000 0.438 143 A N 1.733 124.557 122.820 0.005 0.000 1.986 143 A HA -0.179 4.141 4.320 0.000 0.000 0.220 143 A C 2.059 179.647 177.584 0.006 0.000 1.171 143 A CA 1.568 53.608 52.037 0.006 0.000 0.640 143 A CB -0.615 18.389 19.000 0.007 0.000 0.811 143 A HN 0.375 nan 8.150 nan 0.000 0.451 144 I N -0.244 120.329 120.570 0.005 0.000 2.110 144 I HA -0.209 3.961 4.170 0.000 0.000 0.236 144 I C 2.972 179.092 176.117 0.004 0.000 1.068 144 I CA 1.553 62.856 61.300 0.005 0.000 1.333 144 I CB -1.786 36.217 38.000 0.004 0.000 1.054 144 I HN 0.347 nan 8.210 nan 0.000 0.402 145 A N 0.044 122.866 122.820 0.003 0.000 2.024 145 A HA -0.263 4.057 4.320 0.000 0.000 0.220 145 A C 2.184 179.770 177.584 0.003 0.000 1.164 145 A CA 1.819 53.857 52.037 0.002 0.000 0.643 145 A CB -0.616 18.385 19.000 0.001 0.000 0.806 145 A HN 0.527 nan 8.150 nan 0.000 0.451 146 Q N 0.056 119.858 119.800 0.004 0.000 1.803 146 Q HA -0.162 4.178 4.340 0.000 0.000 0.284 146 Q C 2.007 178.010 176.000 0.005 0.000 1.004 146 Q CA 2.749 58.555 55.803 0.004 0.000 0.889 146 Q CB -1.093 27.648 28.738 0.005 0.000 0.949 146 Q HN 0.507 nan 8.270 nan 0.000 0.418 147 V N 0.597 120.515 119.914 0.006 0.000 2.313 147 V HA -0.283 3.837 4.120 0.000 0.000 0.253 147 V C 1.877 177.976 176.094 0.008 0.000 1.070 147 V CA 3.056 65.360 62.300 0.008 0.000 1.057 147 V CB -1.430 30.399 31.823 0.010 0.000 0.653 147 V HN 0.625 nan 8.190 nan 0.000 0.450 148 G N -0.283 108.522 108.800 0.008 0.000 2.587 148 G HA2 -0.396 3.564 3.960 0.000 0.000 0.217 148 G HA3 -0.396 3.564 3.960 0.000 0.000 0.217 148 G C 1.764 176.667 174.900 0.006 0.000 1.240 148 G CA 2.494 47.599 45.100 0.008 0.000 0.794 148 G HN 0.792 nan 8.290 nan 0.000 0.580 149 T N 0.095 114.651 114.554 0.003 0.000 2.760 149 T HA -0.150 4.200 4.350 0.000 0.000 0.269 149 T C 2.330 177.030 174.700 0.001 0.000 1.047 149 T CA 1.562 63.663 62.100 0.001 0.000 1.139 149 T CB -0.353 68.515 68.868 0.000 0.000 0.855 149 T HN 0.326 nan 8.240 nan 0.000 0.471 150 I N 1.166 121.737 120.570 0.001 0.000 2.141 150 I HA -0.103 4.067 4.170 0.000 0.000 0.236 150 I C 3.000 179.117 176.117 0.000 0.000 1.071 150 I CA 1.426 62.725 61.300 -0.001 0.000 1.345 150 I CB -0.735 37.265 38.000 -0.000 0.000 1.066 150 I HN 0.298 nan 8.210 nan 0.000 0.406 151 S N 0.577 116.280 115.700 0.005 0.000 2.469 151 S HA -0.077 4.393 4.470 0.000 0.000 0.238 151 S C 1.841 176.446 174.600 0.010 0.000 0.998 151 S CA 1.168 59.373 58.200 0.009 0.000 0.957 151 S CB -0.226 62.985 63.200 0.018 0.000 0.764 151 S HN 0.462 nan 8.310 nan 0.000 0.514 152 A N 1.014 123.838 122.820 0.007 0.000 2.251 152 A HA 0.307 4.627 4.320 0.000 0.000 0.209 152 A C 0.695 178.280 177.584 0.001 0.000 1.187 152 A CA 0.378 52.419 52.037 0.005 0.000 0.823 152 A CB -0.704 18.298 19.000 0.003 0.000 0.846 152 A HN 0.812 nan 8.150 nan 0.000 0.486 153 N N -0.855 117.845 118.700 -0.001 0.000 2.792 153 N HA -0.224 4.516 4.740 0.000 0.000 0.258 153 N C 0.367 175.874 175.510 -0.006 0.000 1.118 153 N CA 0.299 53.346 53.050 -0.005 0.000 0.672 153 N CB -1.154 37.330 38.487 -0.005 0.000 0.913 153 N HN 0.335 nan 8.380 nan 0.000 0.562 154 S N -1.261 114.435 115.700 -0.005 0.000 1.906 154 S HA -0.284 4.186 4.470 0.000 0.000 0.229 154 S C 0.048 174.646 174.600 -0.003 0.000 1.003 154 S CA 1.424 59.621 58.200 -0.005 0.000 1.559 154 S CB -0.995 62.201 63.200 -0.007 0.000 2.023 154 S HN 0.840 nan 8.310 nan 0.000 0.555 155 D N 2.852 123.250 120.400 -0.003 0.000 2.433 155 D HA 0.013 4.653 4.640 0.000 0.000 0.274 155 D C 1.045 177.344 176.300 -0.002 0.000 1.344 155 D CA 0.611 54.610 54.000 -0.003 0.000 0.989 155 D CB 0.233 41.031 40.800 -0.002 0.000 1.116 155 D HN 0.622 nan 8.370 nan 0.000 0.533 156 E N 1.353 121.551 120.200 -0.002 0.000 2.110 156 E HA -0.186 4.164 4.350 0.000 0.000 0.193 156 E C 2.015 178.614 176.600 -0.002 0.000 0.988 156 E CA 1.583 57.982 56.400 -0.001 0.000 0.804 156 E CB -0.023 29.676 29.700 -0.001 0.000 0.745 156 E HN 0.690 nan 8.360 nan 0.000 0.458 157 T N -0.597 113.956 114.554 -0.002 0.000 2.737 157 T HA -0.189 4.161 4.350 0.000 0.000 0.269 157 T C 2.040 176.737 174.700 -0.004 0.000 1.040 157 T CA 1.497 63.595 62.100 -0.003 0.000 1.142 157 T CB -0.689 68.177 68.868 -0.004 0.000 0.861 157 T HN -0.039 nan 8.240 nan 0.000 0.456 158 V N 2.274 122.186 119.914 -0.003 0.000 2.221 158 V HA 0.046 4.166 4.120 0.000 0.000 0.242 158 V C 3.199 179.292 176.094 -0.003 0.000 1.041 158 V CA 1.860 64.158 62.300 -0.003 0.000 0.995 158 V CB -1.661 30.161 31.823 -0.002 0.000 0.635 158 V HN 0.628 nan 8.190 nan 0.000 0.448 159 G N -0.179 108.620 108.800 -0.001 0.000 2.562 159 G HA2 -0.387 3.573 3.960 0.000 0.000 0.223 159 G HA3 -0.387 3.573 3.960 0.000 0.000 0.223 159 G C 1.558 176.457 174.900 -0.001 0.000 1.102 159 G CA 1.535 46.635 45.100 -0.000 0.000 0.742 159 G HN 0.549 nan 8.290 nan 0.000 0.587 160 K N -0.262 120.137 120.400 -0.002 0.000 1.965 160 K HA -0.086 4.234 4.320 0.000 0.000 0.220 160 K C 2.484 179.082 176.600 -0.004 0.000 1.046 160 K CA 1.398 57.683 56.287 -0.003 0.000 0.974 160 K CB -0.404 32.094 32.500 -0.003 0.000 0.738 160 K HN 0.146 nan 8.250 nan 0.000 0.444 161 L N 1.618 122.838 121.223 -0.006 0.000 2.064 161 L HA -0.251 4.089 4.340 0.000 0.000 0.216 161 L C 2.317 179.182 176.870 -0.009 0.000 1.077 161 L CA 1.687 56.523 54.840 -0.008 0.000 0.766 161 L CB -0.647 41.406 42.059 -0.009 0.000 0.890 161 L HN 0.376 nan 8.230 nan 0.000 0.435 162 I N -0.938 119.627 120.570 -0.008 0.000 2.127 162 I HA -0.343 3.827 4.170 0.000 0.000 0.241 162 I C 2.655 178.768 176.117 -0.007 0.000 1.075 162 I CA 1.354 62.649 61.300 -0.009 0.000 1.334 162 I CB -0.767 37.229 38.000 -0.007 0.000 1.040 162 I HN 0.272 nan 8.210 nan 0.000 0.405 163 A N 0.724 123.542 122.820 -0.004 0.000 1.883 163 A HA -0.233 4.087 4.320 0.000 0.000 0.217 163 A C 2.222 179.803 177.584 -0.004 0.000 1.186 163 A CA 1.845 53.880 52.037 -0.003 0.000 0.624 163 A CB -0.675 18.324 19.000 -0.001 0.000 0.822 163 A HN 0.480 nan 8.150 nan 0.000 0.444 164 E N -0.092 120.105 120.200 -0.005 0.000 2.038 164 E HA -0.167 4.183 4.350 0.000 0.000 0.195 164 E C 2.381 178.977 176.600 -0.007 0.000 1.000 164 E CA 1.009 57.406 56.400 -0.005 0.000 0.803 164 E CB -0.425 29.272 29.700 -0.006 0.000 0.750 164 E HN 0.608 nan 8.360 nan 0.000 0.448 165 A N 1.854 124.669 122.820 -0.009 0.000 1.848 165 A HA -0.298 4.022 4.320 0.000 0.000 0.217 165 A C 2.290 179.869 177.584 -0.009 0.000 1.220 165 A CA 2.396 54.426 52.037 -0.011 0.000 0.645 165 A CB -0.911 18.080 19.000 -0.014 0.000 0.842 165 A HN 0.182 nan 8.150 nan 0.000 0.451 166 M N -1.159 118.436 119.600 -0.008 0.000 2.192 166 M HA -0.223 4.257 4.480 0.000 0.000 0.259 166 M C 1.725 178.023 176.300 -0.004 0.000 1.071 166 M CA 2.088 57.384 55.300 -0.006 0.000 1.082 166 M CB -0.755 31.843 32.600 -0.003 0.000 1.373 166 M HN 0.545 nan 8.290 nan 0.000 0.408 167 D N 0.269 120.667 120.400 -0.004 0.000 2.350 167 D HA -0.097 4.543 4.640 0.000 0.000 0.216 167 D C 1.922 178.220 176.300 -0.003 0.000 0.968 167 D CA 0.918 54.917 54.000 -0.003 0.000 0.894 167 D CB 0.330 41.129 40.800 -0.003 0.000 0.909 167 D HN 0.130 nan 8.370 nan 0.000 0.520 168 K N -0.466 119.931 120.400 -0.005 0.000 2.159 168 K HA 0.104 4.424 4.320 0.000 0.000 0.210 168 K C 1.523 178.120 176.600 -0.005 0.000 1.026 168 K CA 0.337 56.621 56.287 -0.005 0.000 0.959 168 K CB -0.802 31.694 32.500 -0.007 0.000 0.890 168 K HN 0.022 nan 8.250 nan 0.000 0.459 169 V N 0.839 120.750 119.914 -0.006 0.000 3.633 169 V HA 0.208 4.328 4.120 0.000 0.000 0.283 169 V C 0.181 176.273 176.094 -0.003 0.000 1.305 169 V CA 0.943 63.240 62.300 -0.005 0.000 1.153 169 V CB -0.711 31.108 31.823 -0.007 0.000 0.950 169 V HN 0.628 nan 8.190 nan 0.000 0.432 170 G N 0.457 109.255 108.800 -0.003 0.000 2.712 170 G HA2 -0.194 3.766 3.960 0.000 0.000 0.683 170 G HA3 -0.194 3.766 3.960 0.000 0.000 0.683 170 G C 0.174 175.073 174.900 -0.001 0.000 1.320 170 G CA 0.059 45.158 45.100 -0.001 0.000 0.847 170 G HN 0.284 nan 8.290 nan 0.000 0.553 171 K N -0.056 120.345 120.400 0.002 0.000 2.148 171 K HA -0.032 4.288 4.320 0.000 0.000 0.204 171 K C 1.890 178.492 176.600 0.003 0.000 1.050 171 K CA 1.806 58.094 56.287 0.003 0.000 0.942 171 K CB 0.010 32.513 32.500 0.005 0.000 0.724 171 K HN 0.417 nan 8.250 nan 0.000 0.446 172 E N 0.113 120.315 120.200 0.004 0.000 2.479 172 E HA 0.067 4.417 4.350 0.000 0.000 0.193 172 E C 0.594 177.195 176.600 0.003 0.000 1.049 172 E CA -0.065 56.338 56.400 0.006 0.000 0.870 172 E CB 0.274 29.980 29.700 0.010 0.000 0.944 172 E HN 0.283 nan 8.360 nan 0.000 0.492 173 G N 0.173 108.973 108.800 -0.001 0.000 2.771 173 G HA2 0.153 4.113 3.960 0.000 0.000 0.242 173 G HA3 0.153 4.113 3.960 0.000 0.000 0.242 173 G C -0.203 174.692 174.900 -0.009 0.000 1.233 173 G CA -0.433 44.664 45.100 -0.004 0.000 0.858 173 G HN 0.052 nan 8.290 nan 0.000 0.591 174 V N 1.134 121.041 119.914 -0.013 0.000 2.350 174 V HA 0.335 4.455 4.120 0.000 0.000 0.276 174 V C -0.278 175.800 176.094 -0.028 0.000 1.028 174 V CA -0.404 61.883 62.300 -0.022 0.000 0.860 174 V CB 0.818 32.627 31.823 -0.024 0.000 0.990 174 V HN 0.449 nan 8.190 nan 0.000 0.453 175 I N 4.799 125.348 120.570 -0.035 0.000 2.493 175 I HA 0.740 4.910 4.170 0.000 0.000 0.298 175 I C 0.534 176.621 176.117 -0.049 0.000 0.998 175 I CA 0.095 61.372 61.300 -0.038 0.000 1.137 175 I CB 2.204 40.181 38.000 -0.038 0.000 1.310 175 I HN 0.792 nan 8.210 nan 0.000 0.445 176 T N 1.804 116.331 114.554 -0.044 0.000 2.831 176 T HA 0.916 5.266 4.350 0.000 0.000 0.287 176 T C -0.899 173.776 174.700 -0.042 0.000 1.070 176 T CA -0.796 61.276 62.100 -0.048 0.000 1.010 176 T CB 1.664 70.506 68.868 -0.044 0.000 1.264 176 T HN 0.257 nan 8.240 nan 0.000 0.532 177 V N 0.776 120.666 119.914 -0.040 0.000 2.760 177 V HA 0.641 4.761 4.120 0.000 0.000 0.309 177 V C -0.945 175.133 176.094 -0.027 0.000 1.077 177 V CA -0.811 61.470 62.300 -0.033 0.000 0.910 177 V CB 1.833 33.636 31.823 -0.034 0.000 1.008 177 V HN 1.052 nan 8.190 nan 0.000 0.424 178 E N 1.434 121.620 120.200 -0.024 0.000 2.367 178 E HA 0.474 4.824 4.350 0.000 0.000 0.273 178 E C -1.717 174.872 176.600 -0.018 0.000 0.903 178 E CA -1.060 55.328 56.400 -0.021 0.000 0.764 178 E CB 2.268 31.955 29.700 -0.022 0.000 1.252 178 E HN 0.691 nan 8.360 nan 0.000 0.446 179 D N 0.839 121.230 120.400 -0.016 0.000 2.443 179 D HA 0.240 4.880 4.640 0.000 0.000 0.239 179 D C 0.169 176.461 176.300 -0.014 0.000 1.136 179 D CA 0.461 54.453 54.000 -0.014 0.000 0.879 179 D CB 0.627 41.420 40.800 -0.012 0.000 1.195 179 D HN 0.455 nan 8.370 nan 0.000 0.443 180 G N -0.121 108.672 108.800 -0.012 0.000 2.432 180 G HA2 0.286 4.246 3.960 0.000 0.000 0.257 180 G HA3 0.286 4.246 3.960 0.000 0.000 0.257 180 G C 1.193 176.087 174.900 -0.011 0.000 1.238 180 G CA -0.322 44.770 45.100 -0.012 0.000 0.838 180 G HN 0.525 nan 8.290 nan 0.000 0.547 181 T N 0.159 114.707 114.554 -0.012 0.000 2.857 181 T HA 0.170 4.520 4.350 0.000 0.000 0.266 181 T C 1.449 176.143 174.700 -0.009 0.000 1.048 181 T CA 1.230 63.323 62.100 -0.011 0.000 1.139 181 T CB -0.078 68.783 68.868 -0.012 0.000 0.874 181 T HN 0.704 nan 8.240 nan 0.000 0.455 182 G N 0.566 109.360 108.800 -0.009 0.000 3.247 182 G HA2 0.523 4.484 3.960 0.000 0.000 0.163 182 G HA3 0.523 4.484 3.960 0.000 0.000 0.163 182 G C 0.205 175.100 174.900 -0.007 0.000 1.206 182 G CA -0.095 45.001 45.100 -0.008 0.000 0.918 182 G HN 0.283 nan 8.290 nan 0.000 0.625 183 L N -0.775 120.444 121.223 -0.007 0.000 2.554 183 L HA 0.422 4.762 4.340 0.000 0.000 0.225 183 L C 0.576 177.442 176.870 -0.006 0.000 1.104 183 L CA 0.403 55.240 54.840 -0.006 0.000 0.866 183 L CB -0.133 41.923 42.059 -0.005 0.000 1.047 183 L HN 0.168 nan 8.230 nan 0.000 0.468 184 Q N 1.049 120.845 119.800 -0.007 0.000 2.230 184 Q HA 0.224 4.564 4.340 0.000 0.000 0.248 184 Q C -0.841 175.154 176.000 -0.008 0.000 0.915 184 Q CA -0.329 55.469 55.803 -0.007 0.000 0.900 184 Q CB 1.313 30.047 28.738 -0.007 0.000 1.229 184 Q HN 0.207 nan 8.270 nan 0.000 0.439 185 D N 1.629 122.025 120.400 -0.008 0.000 2.339 185 D HA 0.233 4.873 4.640 0.000 0.000 0.245 185 D C -0.400 175.895 176.300 -0.009 0.000 1.115 185 D CA 0.137 54.132 54.000 -0.009 0.000 0.917 185 D CB 0.858 41.653 40.800 -0.008 0.000 1.192 185 D HN 0.282 nan 8.370 nan 0.000 0.428 186 E N 0.580 120.774 120.200 -0.011 0.000 2.278 186 E HA 0.391 4.741 4.350 0.000 0.000 0.272 186 E C -0.948 175.644 176.600 -0.013 0.000 0.890 186 E CA -0.601 55.792 56.400 -0.011 0.000 0.770 186 E CB 2.430 32.123 29.700 -0.012 0.000 1.212 186 E HN 0.200 nan 8.360 nan 0.000 0.415 187 L N 3.662 124.878 121.223 -0.012 0.000 2.319 187 L HA 0.500 4.840 4.340 0.000 0.000 0.281 187 L C -1.466 175.396 176.870 -0.013 0.000 1.005 187 L CA -0.433 54.399 54.840 -0.013 0.000 0.828 187 L CB 0.737 42.789 42.059 -0.012 0.000 1.227 187 L HN 0.535 nan 8.230 nan 0.000 0.415 188 D N 4.436 124.827 120.400 -0.014 0.000 2.738 188 D HA 0.386 5.026 4.640 0.000 0.000 0.237 188 D C -0.804 175.488 176.300 -0.014 0.000 1.123 188 D CA -0.165 53.827 54.000 -0.014 0.000 0.856 188 D CB 2.940 43.731 40.800 -0.015 0.000 1.552 188 D HN 0.323 nan 8.370 nan 0.000 0.480 189 V N -0.551 119.356 119.914 -0.013 0.000 2.435 189 V HA 0.807 4.927 4.120 0.000 0.000 0.290 189 V C -0.114 175.973 176.094 -0.012 0.000 1.030 189 V CA -0.549 61.744 62.300 -0.012 0.000 0.881 189 V CB 1.452 33.269 31.823 -0.010 0.000 0.983 189 V HN 0.329 nan 8.190 nan 0.000 0.445 190 V N 2.861 122.767 119.914 -0.014 0.000 3.114 190 V HA 0.556 4.676 4.120 0.000 0.000 0.308 190 V C -0.426 175.661 176.094 -0.012 0.000 1.168 190 V CA -0.602 61.690 62.300 -0.013 0.000 1.015 190 V CB 2.356 34.169 31.823 -0.017 0.000 1.050 190 V HN 1.032 nan 8.190 nan 0.000 0.433 191 E N 2.953 123.147 120.200 -0.010 0.000 2.491 191 E HA 0.427 4.777 4.350 0.000 0.000 0.250 191 E C 0.201 176.797 176.600 -0.008 0.000 1.061 191 E CA 0.900 57.296 56.400 -0.007 0.000 0.942 191 E CB 0.554 30.250 29.700 -0.005 0.000 0.957 191 E HN 0.996 nan 8.360 nan 0.000 0.480 192 G N 1.628 110.425 108.800 -0.005 0.000 2.663 192 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 192 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 192 G C -1.026 173.874 174.900 0.001 0.000 1.372 192 G CA -0.550 44.545 45.100 -0.008 0.000 0.781 192 G HN 0.414 nan 8.290 nan 0.000 0.491 193 M N -0.838 118.759 119.600 -0.006 0.000 2.949 193 M HA 0.649 5.129 4.480 0.000 0.000 0.270 193 M C -2.350 173.927 176.300 -0.039 0.000 1.221 193 M CA -0.685 54.620 55.300 0.009 0.000 0.818 193 M CB 2.258 34.894 32.600 0.060 0.000 1.635 193 M HN 0.784 nan 8.290 nan 0.000 0.492 194 Q N 1.711 121.495 119.800 -0.027 0.000 2.578 194 Q HA 0.657 4.997 4.340 0.000 0.000 0.284 194 Q C -2.329 173.660 176.000 -0.020 0.000 0.960 194 Q CA -0.637 55.076 55.803 -0.149 0.000 0.809 194 Q CB 2.713 31.389 28.738 -0.104 0.000 1.462 194 Q HN 0.663 nan 8.270 nan 0.000 0.392 195 F N -0.781 119.178 119.950 0.015 0.000 2.688 195 F HA 0.430 4.957 4.527 0.000 0.000 0.308 195 F C -1.549 174.262 175.800 0.018 0.000 1.117 195 F CA -1.301 56.710 58.000 0.018 0.000 0.976 195 F CB 0.717 39.729 39.000 0.021 0.000 1.291 195 F HN 0.299 nan 8.300 nan 0.000 0.439 196 D N 2.783 123.372 120.400 0.315 0.000 2.367 196 D HA 0.425 5.065 4.640 0.000 0.000 0.255 196 D C -0.416 176.042 176.300 0.262 0.000 1.300 196 D CA 0.613 54.734 54.000 0.203 0.000 0.959 196 D CB 0.295 41.170 40.800 0.125 0.000 1.064 196 D HN 0.579 nan 8.370 nan 0.000 0.509 197 R N 0.859 121.511 120.500 0.253 0.000 2.725 197 R HA 0.481 4.821 4.340 0.000 0.000 0.276 197 R C -0.263 176.107 176.300 0.117 0.000 1.189 197 R CA -0.475 55.763 56.100 0.230 0.000 1.083 197 R CB 1.228 31.790 30.300 0.436 0.000 1.262 197 R HN 0.381 nan 8.270 nan 0.000 0.415 198 G N 1.726 110.518 108.800 -0.013 0.000 2.488 198 G HA2 0.392 4.352 3.960 0.000 0.000 0.318 198 G HA3 0.392 4.352 3.960 0.000 0.000 0.318 198 G C -0.712 174.118 174.900 -0.117 0.000 1.188 198 G CA -0.563 44.432 45.100 -0.175 0.000 0.944 198 G HN 0.513 nan 8.290 nan 0.000 0.495 199 Y N -1.136 119.242 120.300 0.130 0.000 2.652 199 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 199 Y C 0.549 176.512 175.900 0.104 0.000 1.254 199 Y CA -1.151 57.059 58.100 0.183 0.000 1.480 199 Y CB 0.237 38.836 38.460 0.233 0.000 1.345 199 Y HN 0.099 nan 8.280 nan 0.000 0.617 200 L N 2.274 123.715 121.223 0.363 0.000 2.783 200 L HA 0.333 4.673 4.340 0.000 0.000 0.236 200 L C 0.172 177.051 176.870 0.016 0.000 1.225 200 L CA 0.332 55.276 54.840 0.174 0.000 1.026 200 L CB -0.902 41.240 42.059 0.138 0.000 1.314 200 L HN 0.731 nan 8.230 nan 0.000 0.489 201 S N -1.554 114.164 115.700 0.030 0.000 2.546 201 S HA 0.310 4.780 4.470 0.000 0.000 0.303 201 S C -2.371 171.881 174.600 -0.580 0.000 1.067 201 S CA -0.559 57.406 58.200 -0.391 0.000 0.944 201 S CB 1.177 63.737 63.200 -1.068 0.000 1.155 201 S HN -0.111 nan 8.310 nan 0.000 0.449 202 P HA -0.053 nan 4.420 nan 0.000 0.216 202 P C 0.590 177.657 177.300 -0.388 0.000 1.150 202 P CA 0.998 63.751 63.100 -0.578 0.000 0.837 202 P CB -0.072 31.509 31.700 -0.198 0.000 0.786 203 Y N -2.552 117.545 120.300 -0.339 0.000 2.736 203 Y HA -0.113 4.437 4.550 0.000 0.000 0.298 203 Y C 1.658 177.555 175.900 -0.004 0.000 1.156 203 Y CA 0.581 58.578 58.100 -0.171 0.000 1.384 203 Y CB -1.168 37.209 38.460 -0.139 0.000 0.976 203 Y HN -0.004 nan 8.280 nan 0.000 0.556 204 F N -0.788 119.106 119.950 -0.093 0.000 2.446 204 F HA 0.148 4.675 4.527 0.000 0.000 0.292 204 F C 1.217 176.947 175.800 -0.117 0.000 1.096 204 F CA -0.961 56.989 58.000 -0.084 0.000 1.438 204 F CB -0.706 38.248 39.000 -0.077 0.000 1.107 204 F HN -0.192 nan 8.300 nan 0.000 0.546 205 I N 3.056 123.607 120.570 -0.032 0.000 2.996 205 I HA -0.233 3.937 4.170 0.000 0.000 0.311 205 I C 1.175 177.285 176.117 -0.011 0.000 1.219 205 I CA 0.713 61.981 61.300 -0.053 0.000 1.452 205 I CB 0.240 38.164 38.000 -0.127 0.000 1.319 205 I HN 0.260 nan 8.210 nan 0.000 0.564 206 N N 4.623 123.323 118.700 0.000 0.000 2.159 206 N HA 0.037 4.777 4.740 0.000 0.000 0.217 206 N C -0.241 175.264 175.510 -0.007 0.000 1.223 206 N CA -0.181 52.867 53.050 -0.002 0.000 0.896 206 N CB 0.707 39.195 38.487 0.002 0.000 1.064 206 N HN 0.400 nan 8.380 nan 0.000 0.518 207 K N 2.090 122.487 120.400 -0.005 0.000 2.679 207 K HA 0.324 4.644 4.320 0.000 0.000 0.188 207 K C -1.843 174.754 176.600 -0.006 0.000 1.055 207 K CA -1.793 54.492 56.287 -0.003 0.000 1.006 207 K CB 2.183 34.688 32.500 0.008 0.000 1.317 207 K HN -0.018 nan 8.250 nan 0.000 0.584 208 P HA -0.241 nan 4.420 nan 0.000 0.212 208 P C 0.851 178.144 177.300 -0.012 0.000 1.174 208 P CA 1.400 64.484 63.100 -0.027 0.000 0.934 208 P CB 0.394 32.074 31.700 -0.033 0.000 0.791 209 E N -0.936 119.260 120.200 -0.007 0.000 2.455 209 E HA -0.088 4.262 4.350 0.000 0.000 0.202 209 E C 1.521 178.129 176.600 0.014 0.000 1.045 209 E CA 1.136 57.536 56.400 0.002 0.000 0.872 209 E CB -0.550 29.151 29.700 0.002 0.000 0.792 209 E HN 0.393 nan 8.360 nan 0.000 0.542 210 T N -1.703 112.862 114.554 0.018 0.000 2.969 210 T HA 0.203 4.553 4.350 0.000 0.000 0.250 210 T C 1.185 175.914 174.700 0.048 0.000 1.021 210 T CA 0.427 62.548 62.100 0.035 0.000 1.003 210 T CB 0.787 69.675 68.868 0.033 0.000 1.040 210 T HN 0.263 nan 8.240 nan 0.000 0.492 211 G N 1.983 110.803 108.800 0.035 0.000 2.249 211 G HA2 0.004 3.965 3.960 0.000 0.000 0.273 211 G HA3 0.004 3.965 3.960 0.000 0.000 0.273 211 G C 0.087 175.049 174.900 0.103 0.000 1.036 211 G CA 0.184 45.315 45.100 0.051 0.000 0.824 211 G HN 0.938 nan 8.290 nan 0.000 0.504 212 A N -1.360 121.504 122.820 0.073 0.000 2.430 212 A HA 0.897 5.217 4.320 0.000 0.000 0.300 212 A C -0.346 177.279 177.584 0.068 0.000 1.124 212 A CA -0.340 51.756 52.037 0.098 0.000 0.766 212 A CB 2.178 21.221 19.000 0.072 0.000 1.328 212 A HN 1.181 nan 8.150 nan 0.000 0.424 213 V N 1.981 121.948 119.914 0.089 0.000 2.284 213 V HA 0.280 4.400 4.120 0.000 0.000 0.274 213 V C -0.399 175.716 176.094 0.034 0.000 1.023 213 V CA -0.308 62.030 62.300 0.063 0.000 0.808 213 V CB 0.610 32.493 31.823 0.100 0.000 1.035 213 V HN 0.889 nan 8.190 nan 0.000 0.445 214 E N 5.328 125.537 120.200 0.015 0.000 2.200 214 E HA 0.596 4.946 4.350 0.000 0.000 0.283 214 E C -1.034 175.561 176.600 -0.009 0.000 1.015 214 E CA -0.396 56.004 56.400 -0.000 0.000 0.819 214 E CB 1.811 31.509 29.700 -0.004 0.000 1.081 214 E HN 0.521 nan 8.360 nan 0.000 0.397 215 L N 2.807 124.021 121.223 -0.016 0.000 2.362 215 L HA 0.319 4.659 4.340 0.000 0.000 0.275 215 L C -0.031 176.822 176.870 -0.029 0.000 0.998 215 L CA -1.050 53.777 54.840 -0.021 0.000 0.820 215 L CB 1.683 43.729 42.059 -0.023 0.000 1.270 215 L HN 0.352 nan 8.230 nan 0.000 0.415 216 E N 2.217 122.399 120.200 -0.029 0.000 2.003 216 E HA 0.073 4.423 4.350 0.000 0.000 0.279 216 E C 0.506 177.069 176.600 -0.060 0.000 1.132 216 E CA -0.006 56.370 56.400 -0.039 0.000 0.888 216 E CB 0.868 30.550 29.700 -0.031 0.000 1.056 216 E HN 0.691 nan 8.360 nan 0.000 0.399 217 S N 1.737 117.391 115.700 -0.076 0.000 3.348 217 S HA -0.181 4.289 4.470 0.000 0.000 0.366 217 S C -2.245 172.245 174.600 -0.183 0.000 0.953 217 S CA -0.006 58.121 58.200 -0.122 0.000 1.255 217 S CB -1.755 61.368 63.200 -0.128 0.000 0.906 217 S HN 0.256 nan 8.310 nan 0.000 0.495 218 P HA 0.584 nan 4.420 nan 0.000 0.279 218 P C 0.371 177.572 177.300 -0.165 0.000 1.282 218 P CA -0.759 62.288 63.100 -0.088 0.000 0.788 218 P CB 0.312 32.017 31.700 0.008 0.000 1.139 219 F N -0.706 119.237 119.950 -0.012 0.000 2.368 219 F HA 0.443 4.970 4.527 0.000 0.000 0.315 219 F C 0.750 176.548 175.800 -0.003 0.000 1.145 219 F CA 0.031 58.028 58.000 -0.006 0.000 1.095 219 F CB 0.152 39.148 39.000 -0.007 0.000 1.286 219 F HN -0.008 nan 8.300 nan 0.000 0.530 220 I N 2.309 122.999 120.570 0.199 0.000 2.647 220 I HA 0.316 4.486 4.170 0.000 0.000 0.295 220 I C -1.341 174.841 176.117 0.108 0.000 1.078 220 I CA -0.903 60.469 61.300 0.120 0.000 1.048 220 I CB 2.152 40.202 38.000 0.083 0.000 1.239 220 I HN 0.237 nan 8.210 nan 0.000 0.421 221 L N 6.554 127.827 121.223 0.084 0.000 2.334 221 L HA 0.588 4.928 4.340 0.000 0.000 0.276 221 L C -1.157 175.748 176.870 0.059 0.000 1.014 221 L CA -0.580 54.298 54.840 0.064 0.000 0.815 221 L CB 1.788 43.877 42.059 0.049 0.000 1.268 221 L HN 0.618 nan 8.230 nan 0.000 0.428 222 L N 5.540 126.790 121.223 0.046 0.000 2.556 222 L HA 0.411 4.751 4.340 0.000 0.000 0.243 222 L C 0.587 177.472 176.870 0.024 0.000 1.331 222 L CA -0.354 54.508 54.840 0.036 0.000 0.927 222 L CB 1.031 43.111 42.059 0.034 0.000 1.219 222 L HN 0.719 nan 8.230 nan 0.000 0.490 223 A N 0.198 123.032 122.820 0.024 0.000 2.262 223 A HA 0.209 4.529 4.320 0.000 0.000 0.273 223 A C 0.491 178.082 177.584 0.011 0.000 1.202 223 A CA 0.412 52.460 52.037 0.018 0.000 0.811 223 A CB 0.381 19.394 19.000 0.022 0.000 1.159 223 A HN 0.604 nan 8.150 nan 0.000 0.505 224 D N -2.571 117.835 120.400 0.010 0.000 2.530 224 D HA 0.161 4.801 4.640 0.000 0.000 0.253 224 D C 0.067 176.372 176.300 0.008 0.000 1.338 224 D CA 0.093 54.096 54.000 0.006 0.000 0.806 224 D CB 0.017 40.819 40.800 0.003 0.000 1.160 224 D HN 0.642 nan 8.370 nan 0.000 0.514 225 K N -0.897 119.510 120.400 0.012 0.000 2.263 225 K HA 0.654 4.974 4.320 0.000 0.000 0.249 225 K C -0.898 175.713 176.600 0.018 0.000 1.076 225 K CA -1.050 55.245 56.287 0.014 0.000 0.884 225 K CB 1.173 33.680 32.500 0.012 0.000 1.394 225 K HN -0.326 nan 8.250 nan 0.000 0.476 226 K N 0.747 121.158 120.400 0.019 0.000 2.174 226 K HA 0.356 4.676 4.320 0.000 0.000 0.275 226 K C -0.554 176.060 176.600 0.023 0.000 1.015 226 K CA -0.442 55.858 56.287 0.022 0.000 0.933 226 K CB 0.646 33.158 32.500 0.020 0.000 1.025 226 K HN 0.441 nan 8.250 nan 0.000 0.463 227 I N 2.865 123.452 120.570 0.028 0.000 2.354 227 I HA 0.114 4.284 4.170 0.000 0.000 0.286 227 I C 0.821 176.954 176.117 0.027 0.000 1.007 227 I CA -0.103 61.214 61.300 0.027 0.000 1.167 227 I CB 0.646 38.666 38.000 0.033 0.000 1.320 227 I HN 0.771 nan 8.210 nan 0.000 0.458 228 S N 4.513 120.225 115.700 0.020 0.000 2.517 228 S HA 0.123 4.593 4.470 0.000 0.000 0.228 228 S C 0.799 175.408 174.600 0.015 0.000 1.060 228 S CA -0.054 58.156 58.200 0.017 0.000 0.937 228 S CB 0.150 63.358 63.200 0.012 0.000 0.840 228 S HN 0.610 nan 8.310 nan 0.000 0.546 229 N N 1.059 119.767 118.700 0.012 0.000 2.499 229 N HA 0.271 5.011 4.740 0.000 0.000 0.281 229 N C 0.441 175.957 175.510 0.011 0.000 1.098 229 N CA -0.214 52.842 53.050 0.010 0.000 0.979 229 N CB 1.070 39.561 38.487 0.007 0.000 1.121 229 N HN 0.165 nan 8.380 nan 0.000 0.466 230 I N 3.258 123.834 120.570 0.010 0.000 2.493 230 I HA -0.109 4.061 4.170 0.000 0.000 0.254 230 I C 2.424 178.544 176.117 0.005 0.000 1.160 230 I CA 0.499 61.805 61.300 0.010 0.000 1.445 230 I CB -0.592 37.413 38.000 0.009 0.000 1.086 230 I HN 0.617 nan 8.210 nan 0.000 0.433 231 R N 1.624 122.125 120.500 0.003 0.000 2.222 231 R HA -0.359 3.981 4.340 0.000 0.000 0.235 231 R C 2.160 178.459 176.300 -0.002 0.000 1.112 231 R CA 2.787 58.887 56.100 -0.000 0.000 0.897 231 R CB -0.439 29.861 30.300 -0.000 0.000 0.882 231 R HN 0.318 nan 8.270 nan 0.000 0.429 232 E N -0.037 120.163 120.200 -0.000 0.000 2.233 232 E HA -0.278 4.072 4.350 0.000 0.000 0.210 232 E C 1.876 178.473 176.600 -0.006 0.000 1.046 232 E CA 2.391 58.790 56.400 -0.002 0.000 0.844 232 E CB -0.314 29.387 29.700 0.002 0.000 0.741 232 E HN 0.369 nan 8.360 nan 0.000 0.465 233 M N -0.321 119.276 119.600 -0.005 0.000 2.099 233 M HA -0.016 4.464 4.480 0.000 0.000 0.262 233 M C 1.965 178.253 176.300 -0.020 0.000 1.067 233 M CA 1.185 56.478 55.300 -0.011 0.000 1.124 233 M CB -0.608 31.989 32.600 -0.006 0.000 1.353 233 M HN 0.071 nan 8.290 nan 0.000 0.410 234 L N 0.016 121.229 121.223 -0.016 0.000 2.166 234 L HA -0.329 4.011 4.340 0.000 0.000 0.228 234 L C -0.425 176.428 176.870 -0.028 0.000 1.101 234 L CA 2.041 56.869 54.840 -0.020 0.000 0.821 234 L CB -2.847 39.203 42.059 -0.014 0.000 0.908 234 L HN 0.258 nan 8.230 nan 0.000 0.447 235 P HA -0.161 nan 4.420 nan 0.000 0.210 235 P C 1.829 179.098 177.300 -0.053 0.000 1.189 235 P CA 2.521 65.600 63.100 -0.035 0.000 0.920 235 P CB -0.316 31.367 31.700 -0.029 0.000 0.782 236 V N -1.729 118.151 119.914 -0.057 0.000 2.295 236 V HA -0.190 3.930 4.120 0.000 0.000 0.246 236 V C 2.696 178.730 176.094 -0.100 0.000 1.049 236 V CA 1.724 63.972 62.300 -0.086 0.000 1.024 236 V CB -2.226 29.555 31.823 -0.071 0.000 0.648 236 V HN -0.088 nan 8.190 nan 0.000 0.447 237 L N 1.121 122.304 121.223 -0.067 0.000 2.189 237 L HA -0.179 4.161 4.340 0.000 0.000 0.214 237 L C 2.511 179.342 176.870 -0.066 0.000 1.097 237 L CA 2.538 57.342 54.840 -0.060 0.000 0.764 237 L CB -0.799 41.239 42.059 -0.035 0.000 0.900 237 L HN 0.686 nan 8.230 nan 0.000 0.436 238 E N -1.494 118.667 120.200 -0.065 0.000 2.276 238 E HA -0.038 4.312 4.350 0.000 0.000 0.193 238 E C 2.061 178.611 176.600 -0.084 0.000 0.983 238 E CA 0.620 56.984 56.400 -0.060 0.000 0.861 238 E CB 0.057 29.730 29.700 -0.045 0.000 0.817 238 E HN 0.544 nan 8.360 nan 0.000 0.485 239 A N 1.117 123.868 122.820 -0.116 0.000 1.873 239 A HA -0.122 4.198 4.320 0.000 0.000 0.215 239 A C 2.313 179.759 177.584 -0.230 0.000 1.186 239 A CA 1.583 53.525 52.037 -0.159 0.000 0.616 239 A CB -0.841 18.048 19.000 -0.185 0.000 0.823 239 A HN 0.297 nan 8.150 nan 0.000 0.442 240 V N -3.025 116.716 119.914 -0.289 0.000 3.380 240 V HA 0.250 4.370 4.120 0.000 0.000 0.268 240 V C 2.103 178.123 176.094 -0.124 0.000 1.168 240 V CA 1.294 63.392 62.300 -0.337 0.000 1.156 240 V CB -1.033 30.599 31.823 -0.318 0.000 0.785 240 V HN 0.487 nan 8.190 nan 0.000 0.487 241 A N 0.995 123.759 122.820 -0.094 0.000 1.861 241 A HA 0.048 4.368 4.320 0.000 0.000 0.212 241 A C 2.238 179.804 177.584 -0.031 0.000 1.199 241 A CA 1.364 53.373 52.037 -0.045 0.000 0.613 241 A CB -0.353 18.622 19.000 -0.041 0.000 0.846 241 A HN 0.512 nan 8.150 nan 0.000 0.446 242 K N -0.045 120.329 120.400 -0.043 0.000 2.459 242 K HA 0.201 4.521 4.320 0.000 0.000 0.193 242 K C 1.606 178.198 176.600 -0.013 0.000 1.030 242 K CA 0.557 56.829 56.287 -0.025 0.000 1.026 242 K CB -0.013 32.470 32.500 -0.029 0.000 0.809 242 K HN 0.418 nan 8.250 nan 0.000 0.504 243 A N 0.648 123.453 122.820 -0.024 0.000 2.178 243 A HA 0.161 4.481 4.320 0.000 0.000 0.211 243 A C 1.519 179.164 177.584 0.102 0.000 1.157 243 A CA 0.713 52.771 52.037 0.035 0.000 0.780 243 A CB -0.294 18.674 19.000 -0.054 0.000 0.828 243 A HN 0.351 nan 8.150 nan 0.000 0.476 244 G N -0.406 108.429 108.800 0.060 0.000 2.203 244 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 244 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 244 G C 0.164 175.121 174.900 0.096 0.000 1.012 244 G CA 1.095 46.233 45.100 0.062 0.000 0.749 244 G HN 0.624 nan 8.290 nan 0.000 0.512 245 K N -0.141 120.364 120.400 0.175 0.000 2.340 245 K HA 0.570 4.890 4.320 0.000 0.000 0.244 245 K C -2.533 174.178 176.600 0.185 0.000 0.973 245 K CA -2.257 54.152 56.287 0.205 0.000 0.828 245 K CB 2.028 34.732 32.500 0.340 0.000 1.226 245 K HN -0.037 nan 8.250 nan 0.000 0.437 246 P HA 0.172 nan 4.420 nan 0.000 0.275 246 P C -1.256 176.131 177.300 0.144 0.000 1.266 246 P CA -0.631 62.515 63.100 0.076 0.000 0.793 246 P CB 0.524 32.237 31.700 0.022 0.000 1.074 247 L N 0.780 122.046 121.223 0.073 0.000 2.472 247 L HA 0.506 4.846 4.340 0.000 0.000 0.260 247 L C -1.927 174.959 176.870 0.027 0.000 0.963 247 L CA -0.808 54.091 54.840 0.099 0.000 0.829 247 L CB 1.799 43.903 42.059 0.074 0.000 1.348 247 L HN 0.281 nan 8.230 nan 0.000 0.408 248 L N 4.913 126.167 121.223 0.052 0.000 2.342 248 L HA 0.644 4.984 4.340 0.000 0.000 0.271 248 L C -1.005 175.897 176.870 0.053 0.000 1.008 248 L CA -0.563 54.297 54.840 0.032 0.000 0.818 248 L CB 2.080 44.164 42.059 0.043 0.000 1.296 248 L HN 0.663 nan 8.230 nan 0.000 0.427 249 I N 4.551 125.155 120.570 0.056 0.000 2.646 249 I HA 0.496 4.666 4.170 0.000 0.000 0.299 249 I C -0.699 175.479 176.117 0.101 0.000 1.036 249 I CA -0.671 60.672 61.300 0.071 0.000 1.074 249 I CB 2.541 40.577 38.000 0.060 0.000 1.258 249 I HN 0.449 nan 8.210 nan 0.000 0.430 250 I N 4.550 125.173 120.570 0.087 0.000 2.563 250 I HA 0.701 4.871 4.170 0.000 0.000 0.285 250 I C -0.414 175.731 176.117 0.046 0.000 1.123 250 I CA -0.114 61.237 61.300 0.085 0.000 1.059 250 I CB 1.776 39.836 38.000 0.100 0.000 1.229 250 I HN 0.778 nan 8.210 nan 0.000 0.442 251 A N 4.557 127.400 122.820 0.039 0.000 2.493 251 A HA 0.535 4.855 4.320 0.000 0.000 0.300 251 A C 0.509 178.106 177.584 0.022 0.000 1.152 251 A CA -0.489 51.562 52.037 0.024 0.000 0.643 251 A CB 0.952 19.970 19.000 0.030 0.000 1.316 251 A HN 0.500 nan 8.150 nan 0.000 0.469 252 E N 0.450 120.662 120.200 0.019 0.000 2.072 252 E HA -0.186 4.164 4.350 0.000 0.000 0.218 252 E C 0.143 176.761 176.600 0.029 0.000 1.051 252 E CA 2.184 58.597 56.400 0.022 0.000 0.880 252 E CB 0.022 29.736 29.700 0.022 0.000 0.783 252 E HN 0.635 nan 8.360 nan 0.000 0.473 253 D N -2.527 117.894 120.400 0.036 0.000 3.010 253 D HA 0.216 4.856 4.640 0.000 0.000 0.353 253 D C -1.636 174.694 176.300 0.050 0.000 1.415 253 D CA -0.395 53.632 54.000 0.045 0.000 0.864 253 D CB 1.358 42.179 40.800 0.034 0.000 1.445 253 D HN -0.137 nan 8.370 nan 0.000 0.516 254 V N 1.594 121.541 119.914 0.054 0.000 2.577 254 V HA 0.285 4.405 4.120 0.000 0.000 0.294 254 V C -0.885 175.234 176.094 0.041 0.000 1.052 254 V CA -0.744 61.589 62.300 0.055 0.000 0.891 254 V CB 1.586 33.459 31.823 0.083 0.000 1.017 254 V HN 0.383 nan 8.190 nan 0.000 0.436 255 E N 2.375 122.593 120.200 0.029 0.000 2.354 255 E HA 0.436 4.786 4.350 0.000 0.000 0.269 255 E C 1.454 178.063 176.600 0.015 0.000 1.036 255 E CA 0.673 57.084 56.400 0.017 0.000 0.876 255 E CB 1.280 30.987 29.700 0.012 0.000 1.009 255 E HN 0.713 nan 8.360 nan 0.000 0.416 256 G N 2.688 111.489 108.800 0.002 0.000 2.663 256 G HA2 -0.465 3.495 3.960 0.000 0.000 0.222 256 G HA3 -0.465 3.495 3.960 0.000 0.000 0.222 256 G C 1.312 176.211 174.900 -0.001 0.000 1.146 256 G CA 1.525 46.620 45.100 -0.008 0.000 0.764 256 G HN 0.733 nan 8.290 nan 0.000 0.608 257 E N 0.392 120.593 120.200 0.001 0.000 2.082 257 E HA -0.260 4.090 4.350 0.000 0.000 0.215 257 E C 2.656 179.262 176.600 0.010 0.000 1.048 257 E CA 1.969 58.371 56.400 0.003 0.000 0.869 257 E CB -0.406 29.297 29.700 0.004 0.000 0.773 257 E HN 0.442 nan 8.360 nan 0.000 0.466 258 A N 0.456 123.287 122.820 0.019 0.000 1.943 258 A HA 0.055 4.375 4.320 0.000 0.000 0.213 258 A C 2.123 179.734 177.584 0.046 0.000 1.181 258 A CA 0.601 52.655 52.037 0.029 0.000 0.653 258 A CB -0.442 18.577 19.000 0.031 0.000 0.833 258 A HN 0.410 nan 8.150 nan 0.000 0.451 259 L N -0.215 121.036 121.223 0.047 0.000 1.937 259 L HA -0.096 4.244 4.340 0.000 0.000 0.213 259 L C 2.826 179.722 176.870 0.045 0.000 1.077 259 L CA 1.676 56.557 54.840 0.067 0.000 0.758 259 L CB -0.579 41.506 42.059 0.044 0.000 0.888 259 L HN 0.357 nan 8.230 nan 0.000 0.433 260 A N -0.287 122.529 122.820 -0.006 0.000 1.954 260 A HA -0.363 3.957 4.320 0.000 0.000 0.222 260 A C 2.296 179.870 177.584 -0.016 0.000 1.199 260 A CA 3.173 55.184 52.037 -0.043 0.000 0.657 260 A CB -1.651 17.317 19.000 -0.054 0.000 0.823 260 A HN 0.757 nan 8.150 nan 0.000 0.463 261 T N -1.446 113.114 114.554 0.009 0.000 2.684 261 T HA -0.143 4.207 4.350 0.000 0.000 0.267 261 T C 1.839 176.566 174.700 0.045 0.000 1.036 261 T CA 1.527 63.638 62.100 0.018 0.000 1.148 261 T CB -0.712 68.167 68.868 0.018 0.000 0.863 261 T HN 0.345 nan 8.240 nan 0.000 0.436 262 L N 0.868 122.140 121.223 0.082 0.000 1.989 262 L HA -0.106 4.234 4.340 0.000 0.000 0.211 262 L C 3.017 180.006 176.870 0.199 0.000 1.071 262 L CA 1.218 56.134 54.840 0.127 0.000 0.749 262 L CB -0.990 41.172 42.059 0.172 0.000 0.890 262 L HN 0.168 nan 8.230 nan 0.000 0.431 263 V N -0.184 119.871 119.914 0.235 0.000 2.236 263 V HA -0.366 3.754 4.120 0.000 0.000 0.255 263 V C 2.417 178.584 176.094 0.122 0.000 1.068 263 V CA 2.307 64.722 62.300 0.192 0.000 1.044 263 V CB -0.712 31.049 31.823 -0.102 0.000 0.653 263 V HN 0.250 nan 8.190 nan 0.000 0.448 264 V N 0.449 120.387 119.914 0.039 0.000 2.270 264 V HA -0.266 3.854 4.120 0.000 0.000 0.245 264 V C 2.420 178.546 176.094 0.053 0.000 1.043 264 V CA 2.177 64.495 62.300 0.030 0.000 1.014 264 V CB -1.102 30.721 31.823 0.000 0.000 0.645 264 V HN 0.693 nan 8.190 nan 0.000 0.447 265 N N 0.847 119.578 118.700 0.051 0.000 2.187 265 N HA -0.261 4.479 4.740 0.000 0.000 0.194 265 N C 1.799 177.335 175.510 0.044 0.000 1.002 265 N CA 2.726 55.800 53.050 0.041 0.000 0.882 265 N CB -0.061 38.448 38.487 0.037 0.000 1.003 265 N HN 0.751 nan 8.380 nan 0.000 0.443 266 T N -1.657 112.943 114.554 0.075 0.000 2.988 266 T HA 0.079 4.429 4.350 0.000 0.000 0.240 266 T C 1.414 176.165 174.700 0.084 0.000 1.014 266 T CA 0.231 62.373 62.100 0.069 0.000 1.155 266 T CB -0.507 68.407 68.868 0.076 0.000 0.872 266 T HN 0.284 nan 8.240 nan 0.000 0.440 267 M N 1.884 121.559 119.600 0.125 0.000 2.921 267 M HA 0.562 5.042 4.480 0.000 0.000 0.319 267 M C 0.543 176.887 176.300 0.073 0.000 1.710 267 M CA 0.552 55.923 55.300 0.118 0.000 1.471 267 M CB -1.158 31.550 32.600 0.181 0.000 1.832 267 M HN 0.538 nan 8.290 nan 0.000 0.467 268 R N 1.065 121.594 120.500 0.048 0.000 3.125 268 R HA 0.082 4.422 4.340 0.000 0.000 0.258 268 R C -0.321 175.995 176.300 0.027 0.000 0.968 268 R CA 0.846 56.964 56.100 0.030 0.000 0.656 268 R CB -3.059 27.258 30.300 0.028 0.000 1.251 268 R HN 1.657 nan 8.270 nan 0.000 0.428 269 G N -1.070 107.745 108.800 0.025 0.000 2.690 269 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 269 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 269 G C 0.927 175.834 174.900 0.011 0.000 1.403 269 G CA -0.276 44.836 45.100 0.019 0.000 0.864 269 G HN 0.505 nan 8.290 nan 0.000 0.480 270 I N -0.250 120.324 120.570 0.007 0.000 2.126 270 I HA -0.143 4.027 4.170 0.000 0.000 0.200 270 I C 1.075 177.193 176.117 0.000 0.000 1.014 270 I CA 0.945 62.247 61.300 0.002 0.000 1.339 270 I CB -0.413 37.586 38.000 -0.001 0.000 1.086 270 I HN 0.050 nan 8.210 nan 0.000 0.393 271 V N 2.431 122.342 119.914 -0.004 0.000 2.450 271 V HA -0.014 4.106 4.120 0.000 0.000 0.281 271 V C 0.220 176.306 176.094 -0.013 0.000 1.019 271 V CA 0.114 62.409 62.300 -0.009 0.000 1.062 271 V CB 0.146 31.959 31.823 -0.016 0.000 0.979 271 V HN 0.266 nan 8.190 nan 0.000 0.477 272 K N 4.946 125.336 120.400 -0.017 0.000 2.293 272 K HA 0.663 4.983 4.320 0.000 0.000 0.267 272 K C -0.614 175.945 176.600 -0.069 0.000 1.010 272 K CA -0.423 55.844 56.287 -0.032 0.000 0.875 272 K CB 1.361 33.851 32.500 -0.016 0.000 1.106 272 K HN 0.665 nan 8.250 nan 0.000 0.450 273 V N -0.320 119.512 119.914 -0.137 0.000 3.112 273 V HA 0.990 5.110 4.120 0.000 0.000 0.310 273 V C -1.395 174.396 176.094 -0.506 0.000 1.364 273 V CA -0.828 61.347 62.300 -0.209 0.000 1.058 273 V CB 1.449 33.195 31.823 -0.128 0.000 1.079 273 V HN 0.782 nan 8.190 nan 0.000 0.463 274 A N -0.495 122.010 122.820 -0.524 0.000 2.581 274 A HA 1.107 5.427 4.320 0.000 0.000 0.290 274 A C -0.593 176.817 177.584 -0.289 0.000 1.119 274 A CA -0.326 51.144 52.037 -0.946 0.000 0.670 274 A CB 1.148 19.557 19.000 -0.985 0.000 1.280 274 A HN 2.793 nan 8.150 nan 0.000 0.425 275 A N -0.706 122.111 122.820 -0.004 0.000 2.594 275 A HA 0.878 5.198 4.320 0.000 0.000 0.295 275 A C -0.826 176.922 177.584 0.274 0.000 1.071 275 A CA 0.022 52.153 52.037 0.157 0.000 0.685 275 A CB 1.194 20.279 19.000 0.141 0.000 1.285 275 A HN 2.392 nan 8.150 nan 0.000 0.405 276 V N -1.316 118.728 119.914 0.218 0.000 3.049 276 V HA 0.671 4.791 4.120 0.000 0.000 0.309 276 V C -0.413 175.786 176.094 0.174 0.000 1.148 276 V CA -1.269 61.166 62.300 0.224 0.000 0.990 276 V CB 1.387 33.368 31.823 0.263 0.000 1.039 276 V HN 0.947 nan 8.190 nan 0.000 0.430 277 K N 1.680 122.161 120.400 0.134 0.000 2.344 277 K HA 0.580 4.900 4.320 0.000 0.000 0.260 277 K C 0.381 176.985 176.600 0.005 0.000 0.988 277 K CA 0.521 56.849 56.287 0.069 0.000 0.909 277 K CB 0.572 33.102 32.500 0.050 0.000 0.968 277 K HN 1.138 nan 8.250 nan 0.000 0.505 278 A N 3.017 125.800 122.820 -0.062 0.000 2.316 278 A HA 0.352 4.672 4.320 0.000 0.000 0.284 278 A C -2.109 175.321 177.584 -0.258 0.000 1.115 278 A CA -1.481 50.435 52.037 -0.202 0.000 0.812 278 A CB -0.009 18.917 19.000 -0.123 0.000 1.064 278 A HN 0.498 nan 8.150 nan 0.000 0.489 279 P HA 0.365 nan 4.420 nan 0.000 0.272 279 P C 0.549 177.773 177.300 -0.127 0.000 1.240 279 P CA 1.194 64.090 63.100 -0.340 0.000 0.791 279 P CB 0.450 31.821 31.700 -0.548 0.000 0.978 280 G N 0.856 109.659 108.800 0.004 0.000 2.901 280 G HA2 -0.067 3.893 3.960 0.000 0.000 0.654 280 G HA3 -0.067 3.893 3.960 0.000 0.000 0.654 280 G C -0.820 174.181 174.900 0.168 0.000 1.550 280 G CA -0.222 44.917 45.100 0.064 0.000 0.978 280 G HN 0.656 nan 8.290 nan 0.000 0.566 281 F N -0.297 119.636 119.950 -0.028 0.000 2.565 281 F HA 0.835 5.362 4.527 0.000 0.000 0.313 281 F C 0.942 176.737 175.800 -0.008 0.000 1.091 281 F CA -0.307 57.683 58.000 -0.018 0.000 0.915 281 F CB 1.240 40.237 39.000 -0.004 0.000 1.208 281 F HN 2.315 nan 8.300 nan 0.000 0.453 282 G N 2.310 111.149 108.800 0.066 0.000 2.527 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 282 G C 0.495 175.355 174.900 -0.068 0.000 1.175 282 G CA 0.425 45.523 45.100 -0.003 0.000 0.962 282 G HN 0.761 nan 8.290 nan 0.000 0.560 283 D N 0.399 120.746 120.400 -0.088 0.000 2.172 283 D HA -0.135 4.505 4.640 0.000 0.000 0.196 283 D C 2.435 178.666 176.300 -0.114 0.000 0.999 283 D CA 1.699 55.648 54.000 -0.085 0.000 0.856 283 D CB -0.135 40.617 40.800 -0.081 0.000 0.934 283 D HN 0.320 nan 8.370 nan 0.000 0.453 284 R N 1.066 121.456 120.500 -0.183 0.000 2.103 284 R HA -0.155 4.185 4.340 0.000 0.000 0.234 284 R C 2.380 178.602 176.300 -0.130 0.000 1.132 284 R CA 1.860 57.845 56.100 -0.192 0.000 0.925 284 R CB -0.516 29.602 30.300 -0.303 0.000 0.842 284 R HN 0.317 nan 8.270 nan 0.000 0.430 285 R N 0.804 121.240 120.500 -0.108 0.000 2.153 285 R HA -0.211 4.129 4.340 0.000 0.000 0.252 285 R C 1.635 177.894 176.300 -0.068 0.000 1.158 285 R CA 1.670 57.723 56.100 -0.078 0.000 0.975 285 R CB -0.518 29.756 30.300 -0.044 0.000 0.871 285 R HN 0.034 nan 8.270 nan 0.000 0.450 286 K N 1.047 121.412 120.400 -0.058 0.000 1.998 286 K HA -0.232 4.088 4.320 0.000 0.000 0.228 286 K C 2.306 178.880 176.600 -0.045 0.000 1.053 286 K CA 2.189 58.449 56.287 -0.045 0.000 0.988 286 K CB -0.950 31.524 32.500 -0.042 0.000 0.735 286 K HN 0.412 nan 8.250 nan 0.000 0.448 287 A N 1.745 124.534 122.820 -0.052 0.000 1.858 287 A HA -0.183 4.137 4.320 0.000 0.000 0.216 287 A C 2.290 179.846 177.584 -0.047 0.000 1.190 287 A CA 2.038 54.048 52.037 -0.045 0.000 0.617 287 A CB -0.455 18.515 19.000 -0.051 0.000 0.827 287 A HN 0.251 nan 8.150 nan 0.000 0.443 288 M N -1.258 118.303 119.600 -0.064 0.000 3.092 288 M HA -0.295 4.185 4.480 0.000 0.000 0.270 288 M C 2.219 178.483 176.300 -0.061 0.000 1.042 288 M CA 2.296 57.552 55.300 -0.073 0.000 1.052 288 M CB -1.541 30.996 32.600 -0.106 0.000 1.250 288 M HN 0.478 nan 8.290 nan 0.000 0.529 289 L N 0.506 121.689 121.223 -0.067 0.000 2.013 289 L HA -0.252 4.088 4.340 0.000 0.000 0.212 289 L C 2.595 179.456 176.870 -0.015 0.000 1.073 289 L CA 2.322 57.135 54.840 -0.045 0.000 0.753 289 L CB -0.994 41.041 42.059 -0.040 0.000 0.890 289 L HN 0.416 nan 8.230 nan 0.000 0.432 290 Q N 0.019 119.809 119.800 -0.017 0.000 2.062 290 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 290 Q C 1.777 177.777 176.000 -0.000 0.000 0.996 290 Q CA 2.540 58.339 55.803 -0.007 0.000 0.859 290 Q CB -0.658 28.072 28.738 -0.013 0.000 0.920 290 Q HN 0.649 nan 8.270 nan 0.000 0.415 291 D N -0.164 120.234 120.400 -0.004 0.000 2.154 291 D HA -0.217 4.423 4.640 0.000 0.000 0.190 291 D C 1.859 178.171 176.300 0.021 0.000 1.003 291 D CA 2.022 56.025 54.000 0.005 0.000 0.849 291 D CB -0.348 40.453 40.800 0.003 0.000 0.942 291 D HN 0.389 nan 8.370 nan 0.000 0.446 292 I N 0.800 121.389 120.570 0.032 0.000 2.127 292 I HA -0.333 3.837 4.170 0.000 0.000 0.241 292 I C 2.492 178.635 176.117 0.043 0.000 1.075 292 I CA 1.178 62.512 61.300 0.057 0.000 1.334 292 I CB -0.463 37.588 38.000 0.084 0.000 1.040 292 I HN 0.003 nan 8.210 nan 0.000 0.405 293 A N 0.839 123.678 122.820 0.032 0.000 1.870 293 A HA -0.317 4.003 4.320 0.000 0.000 0.219 293 A C 2.378 179.976 177.584 0.024 0.000 1.224 293 A CA 3.120 55.174 52.037 0.028 0.000 0.650 293 A CB -1.455 17.557 19.000 0.019 0.000 0.836 293 A HN 0.439 nan 8.150 nan 0.000 0.454 294 T N 0.043 114.607 114.554 0.017 0.000 2.592 294 T HA -0.265 4.085 4.350 0.000 0.000 0.267 294 T C 1.836 176.545 174.700 0.014 0.000 1.060 294 T CA 1.921 64.029 62.100 0.013 0.000 1.167 294 T CB -0.648 68.226 68.868 0.009 0.000 0.863 294 T HN 0.420 nan 8.240 nan 0.000 0.431 295 L N 1.590 122.824 121.223 0.018 0.000 2.043 295 L HA -0.120 4.220 4.340 0.000 0.000 0.212 295 L C 2.599 179.477 176.870 0.014 0.000 1.075 295 L CA 2.583 57.433 54.840 0.017 0.000 0.752 295 L CB -1.324 40.750 42.059 0.025 0.000 0.891 295 L HN 0.530 nan 8.230 nan 0.000 0.432 296 T N -3.648 110.919 114.554 0.021 0.000 3.088 296 T HA 0.232 4.582 4.350 0.000 0.000 0.259 296 T C 1.439 176.149 174.700 0.016 0.000 1.122 296 T CA 0.412 62.523 62.100 0.018 0.000 1.095 296 T CB -0.577 68.310 68.868 0.031 0.000 0.930 296 T HN 0.792 nan 8.240 nan 0.000 0.508 297 G N 0.650 109.461 108.800 0.017 0.000 2.221 297 G HA2 0.014 3.974 3.960 0.000 0.000 0.265 297 G HA3 0.014 3.974 3.960 0.000 0.000 0.265 297 G C 0.296 175.213 174.900 0.027 0.000 1.041 297 G CA -0.101 45.010 45.100 0.017 0.000 0.807 297 G HN 1.051 nan 8.290 nan 0.000 0.502 298 G N -1.591 107.229 108.800 0.032 0.000 2.552 298 G HA2 0.733 4.693 3.960 0.000 0.000 0.324 298 G HA3 0.733 4.693 3.960 0.000 0.000 0.324 298 G C -0.270 174.649 174.900 0.032 0.000 1.217 298 G CA 0.147 45.272 45.100 0.041 0.000 0.989 298 G HN 0.514 nan 8.290 nan 0.000 0.490 299 T N 0.266 114.839 114.554 0.032 0.000 2.829 299 T HA 0.446 4.796 4.350 0.000 0.000 0.282 299 T C 0.279 174.992 174.700 0.021 0.000 0.990 299 T CA -0.286 61.827 62.100 0.023 0.000 1.028 299 T CB 1.393 70.273 68.868 0.020 0.000 0.951 299 T HN 0.768 nan 8.240 nan 0.000 0.460 300 V N 1.721 121.644 119.914 0.015 0.000 2.385 300 V HA 0.507 4.627 4.120 0.000 0.000 0.269 300 V C -0.205 175.894 176.094 0.009 0.000 1.043 300 V CA -0.927 61.380 62.300 0.012 0.000 0.906 300 V CB -0.171 31.656 31.823 0.007 0.000 0.995 300 V HN 0.647 nan 8.190 nan 0.000 0.467 301 I N 4.905 125.481 120.570 0.010 0.000 2.311 301 I HA 0.249 4.419 4.170 0.000 0.000 0.297 301 I C 0.820 176.941 176.117 0.006 0.000 1.131 301 I CA 0.934 62.239 61.300 0.008 0.000 1.289 301 I CB 0.180 38.186 38.000 0.009 0.000 1.446 301 I HN 0.681 nan 8.210 nan 0.000 0.524 302 S N 5.744 121.446 115.700 0.004 0.000 2.429 302 S HA 0.278 4.748 4.470 0.000 0.000 0.302 302 S C 1.055 175.657 174.600 0.002 0.000 1.115 302 S CA -0.716 57.485 58.200 0.002 0.000 1.095 302 S CB 1.384 64.584 63.200 0.000 0.000 0.987 302 S HN 0.464 nan 8.310 nan 0.000 0.474 303 E N 2.265 122.467 120.200 0.003 0.000 2.268 303 E HA -0.117 4.233 4.350 0.000 0.000 0.195 303 E C 0.518 177.119 176.600 0.002 0.000 0.995 303 E CA 0.785 57.187 56.400 0.003 0.000 0.836 303 E CB 0.003 29.705 29.700 0.004 0.000 0.763 303 E HN 0.719 nan 8.360 nan 0.000 0.491 304 E N 0.154 120.355 120.200 0.001 0.000 2.382 304 E HA 0.052 4.402 4.350 0.000 0.000 0.190 304 E C 0.994 177.594 176.600 0.000 0.000 1.125 304 E CA 0.060 56.461 56.400 0.001 0.000 0.929 304 E CB 0.042 29.741 29.700 -0.000 0.000 1.053 304 E HN 0.264 nan 8.360 nan 0.000 0.475 305 I N -2.105 118.465 120.570 0.001 0.000 4.765 305 I HA 0.160 4.330 4.170 0.000 0.000 0.349 305 I C 1.332 177.449 176.117 0.001 0.000 1.278 305 I CA 0.047 61.347 61.300 0.000 0.000 1.331 305 I CB 1.147 39.148 38.000 0.000 0.000 1.570 305 I HN 0.236 nan 8.210 nan 0.000 0.538 306 G N 2.019 110.820 108.800 0.001 0.000 2.284 306 G HA2 -0.302 3.658 3.960 0.000 0.000 0.247 306 G HA3 -0.302 3.658 3.960 0.000 0.000 0.247 306 G C 0.483 175.384 174.900 0.001 0.000 1.012 306 G CA 0.037 45.138 45.100 0.001 0.000 0.618 306 G HN 0.258 nan 8.290 nan 0.000 0.521 307 M N 1.225 120.826 119.600 0.001 0.000 2.261 307 M HA 0.344 4.824 4.480 0.000 0.000 0.350 307 M C 0.551 176.852 176.300 0.002 0.000 1.343 307 M CA 1.006 56.307 55.300 0.001 0.000 1.003 307 M CB 0.455 33.057 32.600 0.002 0.000 1.848 307 M HN 0.416 nan 8.290 nan 0.000 0.456 308 E N 2.210 122.411 120.200 0.001 0.000 2.355 308 E HA 0.370 4.720 4.350 0.000 0.000 0.261 308 E C 0.141 176.741 176.600 0.000 0.000 0.943 308 E CA -0.679 55.721 56.400 0.001 0.000 0.806 308 E CB 1.486 31.186 29.700 0.000 0.000 1.286 308 E HN 0.733 nan 8.360 nan 0.000 0.424 309 L N 0.818 122.041 121.223 0.001 0.000 2.044 309 L HA -0.081 4.259 4.340 0.000 0.000 0.205 309 L C 2.145 179.012 176.870 -0.006 0.000 1.075 309 L CA 1.078 55.917 54.840 -0.001 0.000 0.747 309 L CB -0.422 41.638 42.059 0.001 0.000 0.903 309 L HN 0.623 nan 8.230 nan 0.000 0.435 310 E N 0.573 120.770 120.200 -0.006 0.000 2.219 310 E HA -0.195 4.155 4.350 0.000 0.000 0.198 310 E C 0.440 177.035 176.600 -0.010 0.000 0.998 310 E CA 0.997 57.391 56.400 -0.009 0.000 0.818 310 E CB -0.038 29.658 29.700 -0.007 0.000 0.741 310 E HN 0.220 nan 8.360 nan 0.000 0.477 311 K N 0.723 121.119 120.400 -0.007 0.000 2.502 311 K HA 0.347 4.667 4.320 0.000 0.000 0.244 311 K C -1.021 175.575 176.600 -0.007 0.000 1.249 311 K CA -0.061 56.223 56.287 -0.006 0.000 1.193 311 K CB 1.103 33.601 32.500 -0.003 0.000 1.674 311 K HN 0.061 nan 8.250 nan 0.000 0.302 312 A N 0.345 123.158 122.820 -0.011 0.000 2.547 312 A HA 0.614 4.934 4.320 0.000 0.000 0.298 312 A C -0.724 176.847 177.584 -0.023 0.000 1.062 312 A CA -0.749 51.280 52.037 -0.012 0.000 0.748 312 A CB 1.167 20.161 19.000 -0.009 0.000 1.288 312 A HN 0.246 nan 8.150 nan 0.000 0.396 313 T N 2.068 116.610 114.554 -0.021 0.000 2.916 313 T HA 0.469 4.819 4.350 0.000 0.000 0.292 313 T C 1.247 175.929 174.700 -0.030 0.000 1.055 313 T CA -0.572 61.508 62.100 -0.034 0.000 1.009 313 T CB 1.098 69.951 68.868 -0.024 0.000 1.118 313 T HN 0.499 nan 8.240 nan 0.000 0.497 314 L N 1.288 122.475 121.223 -0.059 0.000 2.085 314 L HA -0.240 4.100 4.340 0.000 0.000 0.218 314 L C 2.559 179.457 176.870 0.046 0.000 1.080 314 L CA 1.987 56.803 54.840 -0.040 0.000 0.776 314 L CB -1.179 40.834 42.059 -0.076 0.000 0.891 314 L HN 0.878 nan 8.230 nan 0.000 0.437 315 E N -0.974 119.245 120.200 0.033 0.000 2.448 315 E HA -0.246 4.104 4.350 0.000 0.000 0.203 315 E C 0.769 177.394 176.600 0.041 0.000 1.046 315 E CA 1.483 57.907 56.400 0.041 0.000 0.871 315 E CB -0.401 29.313 29.700 0.024 0.000 0.790 315 E HN 0.621 nan 8.360 nan 0.000 0.545 316 D N 0.064 120.486 120.400 0.037 0.000 2.417 316 D HA 0.100 4.740 4.640 0.000 0.000 0.207 316 D C 0.117 176.448 176.300 0.053 0.000 1.075 316 D CA -0.059 53.962 54.000 0.035 0.000 0.851 316 D CB 0.376 41.188 40.800 0.019 0.000 0.976 316 D HN 0.116 nan 8.370 nan 0.000 0.505 317 L N 0.963 122.235 121.223 0.083 0.000 2.418 317 L HA 0.399 4.739 4.340 0.000 0.000 0.265 317 L C 1.357 178.303 176.870 0.127 0.000 1.143 317 L CA -0.101 54.814 54.840 0.125 0.000 0.809 317 L CB 0.946 43.133 42.059 0.213 0.000 1.124 317 L HN -0.165 nan 8.230 nan 0.000 0.456 318 G N 0.422 109.286 108.800 0.106 0.000 2.557 318 G HA2 0.681 4.641 3.960 0.000 0.000 0.302 318 G HA3 0.681 4.641 3.960 0.000 0.000 0.302 318 G C -1.126 173.800 174.900 0.044 0.000 1.311 318 G CA -0.348 44.792 45.100 0.066 0.000 1.030 318 G HN 0.506 nan 8.290 nan 0.000 0.509 319 Q N -1.664 118.132 119.800 -0.008 0.000 2.386 319 Q HA 0.555 4.895 4.340 0.000 0.000 0.274 319 Q C -1.319 174.640 176.000 -0.067 0.000 1.011 319 Q CA -0.754 55.001 55.803 -0.079 0.000 0.867 319 Q CB 2.541 31.185 28.738 -0.156 0.000 1.409 319 Q HN 0.877 nan 8.270 nan 0.000 0.395 320 A N 1.282 124.052 122.820 -0.082 0.000 2.486 320 A HA 0.420 4.740 4.320 0.000 0.000 0.300 320 A C -0.186 177.350 177.584 -0.079 0.000 1.048 320 A CA -0.659 51.341 52.037 -0.063 0.000 0.696 320 A CB 1.299 20.276 19.000 -0.039 0.000 1.278 320 A HN 0.756 nan 8.150 nan 0.000 0.405 321 K N 0.165 120.524 120.400 -0.069 0.000 2.281 321 K HA -0.070 4.250 4.320 0.000 0.000 0.203 321 K C 0.669 177.233 176.600 -0.060 0.000 1.046 321 K CA 1.304 57.550 56.287 -0.069 0.000 0.938 321 K CB 0.027 32.494 32.500 -0.055 0.000 0.737 321 K HN 0.614 nan 8.250 nan 0.000 0.458 322 R N -1.273 119.196 120.500 -0.052 0.000 2.766 322 R HA 0.523 4.863 4.340 0.000 0.000 0.270 322 R C -1.902 174.372 176.300 -0.043 0.000 1.035 322 R CA -0.792 55.281 56.100 -0.045 0.000 0.911 322 R CB 2.673 32.950 30.300 -0.039 0.000 1.243 322 R HN -0.106 nan 8.270 nan 0.000 0.460 323 V N 1.014 120.904 119.914 -0.039 0.000 2.915 323 V HA 0.478 4.598 4.120 0.000 0.000 0.273 323 V C -1.923 174.152 176.094 -0.032 0.000 1.538 323 V CA -0.579 61.696 62.300 -0.043 0.000 0.946 323 V CB 1.916 33.717 31.823 -0.036 0.000 1.183 323 V HN 0.618 nan 8.190 nan 0.000 0.446 324 V N 4.744 124.634 119.914 -0.040 0.000 2.789 324 V HA 0.914 5.034 4.120 0.000 0.000 0.311 324 V C -1.065 175.023 176.094 -0.010 0.000 1.073 324 V CA -0.672 61.620 62.300 -0.014 0.000 0.921 324 V CB 1.859 33.674 31.823 -0.014 0.000 1.009 324 V HN 0.830 nan 8.190 nan 0.000 0.426 325 I N 4.663 125.264 120.570 0.052 0.000 2.689 325 I HA 0.640 4.810 4.170 0.000 0.000 0.299 325 I C -0.133 176.088 176.117 0.174 0.000 1.059 325 I CA -0.304 61.053 61.300 0.095 0.000 1.055 325 I CB 2.196 40.304 38.000 0.181 0.000 1.243 325 I HN 1.013 nan 8.210 nan 0.000 0.425 326 N N 4.019 122.796 118.700 0.127 0.000 2.701 326 N HA 0.321 5.061 4.740 0.000 0.000 0.290 326 N C 0.615 176.113 175.510 -0.020 0.000 1.338 326 N CA -0.776 52.370 53.050 0.160 0.000 0.799 326 N CB 1.311 39.847 38.487 0.081 0.000 1.491 326 N HN 0.560 nan 8.380 nan 0.000 0.540 327 K N -0.380 120.024 120.400 0.006 0.000 2.137 327 K HA -0.259 4.061 4.320 0.000 0.000 0.216 327 K C -0.457 175.853 176.600 -0.483 0.000 1.052 327 K CA 2.931 59.040 56.287 -0.297 0.000 0.939 327 K CB -0.354 32.122 32.500 -0.041 0.000 0.724 327 K HN 0.813 nan 8.250 nan 0.000 0.465 328 D N -1.628 118.637 120.400 -0.224 0.000 2.914 328 D HA 0.144 4.784 4.640 0.000 0.000 0.349 328 D C -1.072 175.194 176.300 -0.058 0.000 1.540 328 D CA -0.433 53.476 54.000 -0.151 0.000 0.778 328 D CB 0.624 41.370 40.800 -0.090 0.000 1.213 328 D HN -0.022 nan 8.370 nan 0.000 0.451 329 T N -0.201 114.318 114.554 -0.058 0.000 3.295 329 T HA 0.452 4.802 4.350 0.000 0.000 0.331 329 T C -0.832 173.810 174.700 -0.098 0.000 1.142 329 T CA -0.407 61.668 62.100 -0.041 0.000 1.078 329 T CB 2.024 70.874 68.868 -0.029 0.000 1.150 329 T HN -0.072 nan 8.240 nan 0.000 0.465 330 T N 2.255 116.668 114.554 -0.235 0.000 2.895 330 T HA 0.799 5.149 4.350 0.000 0.000 0.283 330 T C -0.270 174.107 174.700 -0.539 0.000 1.014 330 T CA -0.620 61.242 62.100 -0.397 0.000 1.037 330 T CB 1.686 70.212 68.868 -0.571 0.000 1.006 330 T HN 0.680 nan 8.240 nan 0.000 0.468 331 T N 2.425 116.768 114.554 -0.351 0.000 3.395 331 T HA 0.538 4.888 4.350 0.000 0.000 0.330 331 T C -0.943 173.657 174.700 -0.167 0.000 1.076 331 T CA -0.855 61.084 62.100 -0.267 0.000 1.070 331 T CB 0.125 68.894 68.868 -0.165 0.000 1.119 331 T HN 0.631 nan 8.240 nan 0.000 0.462 332 I N 2.749 123.237 120.570 -0.137 0.000 2.607 332 I HA 0.771 4.941 4.170 0.000 0.000 0.305 332 I C -0.950 175.135 176.117 -0.053 0.000 0.995 332 I CA -1.354 59.902 61.300 -0.074 0.000 1.148 332 I CB 1.766 39.742 38.000 -0.040 0.000 1.323 332 I HN 0.559 nan 8.210 nan 0.000 0.461 333 I N 3.262 123.806 120.570 -0.044 0.000 2.447 333 I HA 0.314 4.484 4.170 0.000 0.000 0.287 333 I C -1.100 174.997 176.117 -0.034 0.000 1.023 333 I CA -0.374 60.903 61.300 -0.037 0.000 1.083 333 I CB 1.574 39.551 38.000 -0.039 0.000 1.245 333 I HN 0.729 nan 8.210 nan 0.000 0.434 334 D N 5.025 125.409 120.400 -0.027 0.000 4.161 334 D HA -0.108 4.532 4.640 0.000 0.000 0.246 334 D C -0.069 176.215 176.300 -0.027 0.000 1.064 334 D CA 0.848 54.833 54.000 -0.026 0.000 1.187 334 D CB -0.154 40.627 40.800 -0.031 0.000 0.871 334 D HN 0.823 nan 8.370 nan 0.000 0.413 335 G N 1.409 110.199 108.800 -0.017 0.000 2.390 335 G HA2 0.427 4.387 3.960 0.000 0.000 0.270 335 G HA3 0.427 4.387 3.960 0.000 0.000 0.270 335 G C 1.391 176.281 174.900 -0.016 0.000 1.211 335 G CA -0.345 44.747 45.100 -0.014 0.000 0.842 335 G HN 0.394 nan 8.290 nan 0.000 0.519 336 V N 2.660 122.561 119.914 -0.021 0.000 3.444 336 V HA 0.030 4.150 4.120 0.000 0.000 0.271 336 V C 2.049 178.137 176.094 -0.010 0.000 1.188 336 V CA 0.667 62.954 62.300 -0.021 0.000 1.168 336 V CB -1.122 30.682 31.823 -0.031 0.000 0.810 336 V HN 0.773 nan 8.190 nan 0.000 0.500 337 G N 1.215 110.013 108.800 -0.004 0.000 2.272 337 G HA2 0.073 4.033 3.960 0.000 0.000 0.247 337 G HA3 0.073 4.033 3.960 0.000 0.000 0.247 337 G C 0.064 174.963 174.900 -0.001 0.000 1.272 337 G CA -0.277 44.824 45.100 0.001 0.000 0.921 337 G HN 0.321 nan 8.290 nan 0.000 0.495 338 E N 2.301 122.501 120.200 0.000 0.000 2.558 338 E HA -0.054 4.296 4.350 0.000 0.000 0.255 338 E C 1.290 177.889 176.600 -0.001 0.000 0.968 338 E CA -0.039 56.360 56.400 -0.001 0.000 0.939 338 E CB 0.737 30.437 29.700 0.000 0.000 0.921 338 E HN 0.561 nan 8.360 nan 0.000 0.477 339 E N 2.719 122.918 120.200 -0.002 0.000 2.097 339 E HA -0.251 4.099 4.350 0.000 0.000 0.196 339 E C 1.790 178.389 176.600 -0.001 0.000 1.000 339 E CA 1.551 57.950 56.400 -0.002 0.000 0.804 339 E CB -0.259 29.439 29.700 -0.003 0.000 0.740 339 E HN 0.617 nan 8.360 nan 0.000 0.454 340 A N 1.717 124.537 122.820 -0.001 0.000 1.884 340 A HA -0.247 4.073 4.320 0.000 0.000 0.219 340 A C 2.458 180.042 177.584 -0.000 0.000 1.197 340 A CA 2.890 54.926 52.037 -0.001 0.000 0.637 340 A CB -0.892 18.108 19.000 -0.001 0.000 0.827 340 A HN 0.318 nan 8.150 nan 0.000 0.450 341 A N -0.056 122.764 122.820 0.000 0.000 1.834 341 A HA -0.111 4.209 4.320 0.000 0.000 0.216 341 A C 2.133 179.717 177.584 0.001 0.000 1.203 341 A CA 1.644 53.681 52.037 0.001 0.000 0.621 341 A CB -0.882 18.120 19.000 0.003 0.000 0.841 341 A HN 0.526 nan 8.150 nan 0.000 0.446 342 I N -0.372 120.199 120.570 0.001 0.000 2.053 342 I HA -0.384 3.786 4.170 0.000 0.000 0.236 342 I C 2.798 178.915 176.117 0.000 0.000 1.038 342 I CA 1.872 63.173 61.300 0.002 0.000 1.304 342 I CB -0.731 37.270 38.000 0.002 0.000 1.023 342 I HN 0.384 nan 8.210 nan 0.000 0.395 343 Q N 0.801 120.600 119.800 -0.001 0.000 2.152 343 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 343 Q C 2.300 178.298 176.000 -0.002 0.000 0.985 343 Q CA 2.001 57.803 55.803 -0.002 0.000 0.863 343 Q CB -1.121 27.616 28.738 -0.002 0.000 0.904 343 Q HN 0.713 nan 8.270 nan 0.000 0.422 344 G N 0.973 109.772 108.800 -0.002 0.000 2.433 344 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 344 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 344 G C 1.615 176.513 174.900 -0.003 0.000 1.186 344 G CA 1.002 46.101 45.100 -0.002 0.000 0.779 344 G HN 0.303 nan 8.290 nan 0.000 0.543 345 R N 0.290 120.789 120.500 -0.003 0.000 2.119 345 R HA -0.110 4.230 4.340 0.000 0.000 0.246 345 R C 2.611 178.907 176.300 -0.006 0.000 1.146 345 R CA 1.751 57.849 56.100 -0.004 0.000 0.962 345 R CB -0.952 29.347 30.300 -0.002 0.000 0.863 345 R HN 0.253 nan 8.270 nan 0.000 0.442 346 V N 0.660 120.572 119.914 -0.004 0.000 2.231 346 V HA -0.319 3.801 4.120 0.000 0.000 0.248 346 V C 2.406 178.496 176.094 -0.007 0.000 1.054 346 V CA 2.179 64.476 62.300 -0.005 0.000 1.015 346 V CB -1.276 30.544 31.823 -0.004 0.000 0.638 346 V HN 0.591 nan 8.190 nan 0.000 0.444 347 A N -0.635 122.182 122.820 -0.006 0.000 1.896 347 A HA -0.384 3.936 4.320 0.000 0.000 0.220 347 A C 2.149 179.728 177.584 -0.008 0.000 1.206 347 A CA 2.629 54.663 52.037 -0.006 0.000 0.647 347 A CB -0.696 18.301 19.000 -0.005 0.000 0.828 347 A HN 0.698 nan 8.150 nan 0.000 0.455 348 Q N -0.542 119.254 119.800 -0.008 0.000 1.967 348 Q HA -0.217 4.123 4.340 0.000 0.000 0.210 348 Q C 2.181 178.173 176.000 -0.013 0.000 1.005 348 Q CA 1.938 57.736 55.803 -0.010 0.000 0.862 348 Q CB -0.499 28.233 28.738 -0.010 0.000 0.939 348 Q HN 0.753 nan 8.270 nan 0.000 0.417 349 I N 0.427 120.988 120.570 -0.015 0.000 2.087 349 I HA -0.356 3.814 4.170 0.000 0.000 0.240 349 I C 2.548 178.655 176.117 -0.018 0.000 1.054 349 I CA 1.163 62.451 61.300 -0.019 0.000 1.311 349 I CB -0.512 37.477 38.000 -0.020 0.000 1.024 349 I HN 0.232 nan 8.210 nan 0.000 0.402 350 R N 0.597 121.088 120.500 -0.014 0.000 2.168 350 R HA -0.312 4.028 4.340 0.000 0.000 0.242 350 R C 2.143 178.436 176.300 -0.012 0.000 1.123 350 R CA 2.177 58.270 56.100 -0.012 0.000 0.928 350 R CB -1.257 29.038 30.300 -0.009 0.000 0.873 350 R HN 0.562 nan 8.270 nan 0.000 0.434 351 Q N 0.834 120.628 119.800 -0.010 0.000 1.998 351 Q HA -0.258 4.083 4.340 0.000 0.000 0.209 351 Q C 2.090 178.083 176.000 -0.012 0.000 1.002 351 Q CA 2.268 58.065 55.803 -0.010 0.000 0.858 351 Q CB -0.129 28.603 28.738 -0.009 0.000 0.932 351 Q HN 0.469 nan 8.270 nan 0.000 0.416 352 Q N -0.159 119.632 119.800 -0.015 0.000 2.315 352 Q HA -0.211 4.129 4.340 0.000 0.000 0.213 352 Q C 1.872 177.861 176.000 -0.019 0.000 0.994 352 Q CA 1.577 57.370 55.803 -0.018 0.000 0.906 352 Q CB -0.358 28.366 28.738 -0.023 0.000 0.918 352 Q HN 0.562 nan 8.270 nan 0.000 0.427 353 I N 1.155 121.714 120.570 -0.018 0.000 3.444 353 I HA -0.168 4.003 4.170 0.000 0.000 0.287 353 I C 2.272 178.382 176.117 -0.011 0.000 1.302 353 I CA 0.549 61.838 61.300 -0.018 0.000 1.368 353 I CB -0.532 37.458 38.000 -0.017 0.000 1.048 353 I HN 0.322 nan 8.210 nan 0.000 0.487 354 E N 1.405 121.599 120.200 -0.010 0.000 2.106 354 E HA -0.254 4.096 4.350 0.000 0.000 0.192 354 E C 1.551 178.148 176.600 -0.005 0.000 0.984 354 E CA 1.118 57.514 56.400 -0.006 0.000 0.806 354 E CB -0.198 29.498 29.700 -0.006 0.000 0.750 354 E HN 0.372 nan 8.360 nan 0.000 0.458 355 E N 1.464 121.660 120.200 -0.007 0.000 2.086 355 E HA -0.147 4.203 4.350 0.000 0.000 0.200 355 E C 1.427 178.026 176.600 -0.001 0.000 1.012 355 E CA 1.728 58.125 56.400 -0.004 0.000 0.812 355 E CB -0.571 29.125 29.700 -0.007 0.000 0.743 355 E HN 0.495 nan 8.360 nan 0.000 0.453 356 A N -0.228 122.590 122.820 -0.002 0.000 2.723 356 A HA -0.313 4.007 4.320 0.000 0.000 0.305 356 A C 1.349 178.939 177.584 0.010 0.000 1.513 356 A CA 1.466 53.505 52.037 0.003 0.000 0.925 356 A CB -2.396 16.606 19.000 0.003 0.000 0.956 356 A HN 0.269 nan 8.150 nan 0.000 0.508 357 T N -0.420 114.140 114.554 0.011 0.000 3.320 357 T HA 0.320 4.670 4.350 0.000 0.000 0.258 357 T C 0.484 175.201 174.700 0.029 0.000 1.176 357 T CA 1.361 63.471 62.100 0.016 0.000 1.037 357 T CB -0.507 68.369 68.868 0.013 0.000 0.958 357 T HN 1.554 nan 8.240 nan 0.000 0.545 358 S N -0.214 115.507 115.700 0.036 0.000 2.678 358 S HA 0.143 4.613 4.470 0.000 0.000 0.290 358 S C -1.309 173.331 174.600 0.067 0.000 1.047 358 S CA -0.796 57.440 58.200 0.060 0.000 0.851 358 S CB 0.683 63.940 63.200 0.095 0.000 1.058 358 S HN 0.064 nan 8.310 nan 0.000 0.451 359 D N 1.560 122.008 120.400 0.079 0.000 2.352 359 D HA 0.156 4.796 4.640 0.000 0.000 0.232 359 D C 0.681 177.059 176.300 0.131 0.000 1.055 359 D CA 0.508 54.554 54.000 0.077 0.000 0.891 359 D CB 0.042 40.879 40.800 0.062 0.000 0.897 359 D HN 0.498 nan 8.370 nan 0.000 0.529 360 Y N 0.434 120.732 120.300 -0.005 0.000 2.559 360 Y HA 0.103 4.653 4.550 0.000 0.000 0.279 360 Y C 0.997 176.889 175.900 -0.014 0.000 1.117 360 Y CA 0.645 58.741 58.100 -0.007 0.000 1.263 360 Y CB 0.372 38.828 38.460 -0.007 0.000 1.230 360 Y HN -0.205 nan 8.280 nan 0.000 0.528 361 D N -0.178 120.225 120.400 0.005 0.000 2.162 361 D HA -0.036 4.604 4.640 0.000 0.000 0.203 361 D C 2.056 178.306 176.300 -0.084 0.000 0.967 361 D CA 1.014 54.960 54.000 -0.090 0.000 0.840 361 D CB -0.130 40.666 40.800 -0.008 0.000 0.972 361 D HN 0.183 nan 8.370 nan 0.000 0.482 362 R N 0.629 121.110 120.500 -0.032 0.000 2.090 362 R HA -0.068 4.272 4.340 0.000 0.000 0.228 362 R C 2.006 178.282 176.300 -0.040 0.000 1.110 362 R CA 0.953 57.037 56.100 -0.027 0.000 0.973 362 R CB 0.092 30.390 30.300 -0.002 0.000 0.869 362 R HN 0.183 nan 8.270 nan 0.000 0.440 363 E N 0.322 120.497 120.200 -0.041 0.000 2.072 363 E HA -0.224 4.126 4.350 0.000 0.000 0.191 363 E C 1.548 178.088 176.600 -0.099 0.000 0.985 363 E CA 1.195 57.569 56.400 -0.044 0.000 0.801 363 E CB 0.196 29.893 29.700 -0.004 0.000 0.750 363 E HN 0.005 nan 8.360 nan 0.000 0.452 364 K N 0.726 121.009 120.400 -0.194 0.000 1.965 364 K HA -0.086 4.234 4.320 0.000 0.000 0.214 364 K C 2.158 178.676 176.600 -0.137 0.000 1.046 364 K CA 1.355 57.502 56.287 -0.232 0.000 0.944 364 K CB -0.723 31.547 32.500 -0.382 0.000 0.726 364 K HN 0.115 nan 8.250 nan 0.000 0.441 365 L N 0.705 121.857 121.223 -0.119 0.000 2.054 365 L HA -0.359 3.981 4.340 0.000 0.000 0.220 365 L C 2.613 179.449 176.870 -0.056 0.000 1.081 365 L CA 1.691 56.484 54.840 -0.077 0.000 0.780 365 L CB -0.651 41.371 42.059 -0.060 0.000 0.893 365 L HN 0.338 nan 8.230 nan 0.000 0.438 366 Q N 0.540 120.309 119.800 -0.051 0.000 1.956 366 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 366 Q C 1.959 177.942 176.000 -0.028 0.000 0.998 366 Q CA 2.194 57.977 55.803 -0.032 0.000 0.855 366 Q CB -0.244 28.479 28.738 -0.026 0.000 0.928 366 Q HN 0.452 nan 8.270 nan 0.000 0.418 367 E N -0.285 119.894 120.200 -0.034 0.000 2.086 367 E HA -0.310 4.040 4.350 0.000 0.000 0.205 367 E C 2.146 178.736 176.600 -0.016 0.000 1.027 367 E CA 1.707 58.094 56.400 -0.022 0.000 0.830 367 E CB -0.280 29.402 29.700 -0.030 0.000 0.751 367 E HN 0.288 nan 8.360 nan 0.000 0.456 368 R N 0.383 120.865 120.500 -0.029 0.000 2.094 368 R HA -0.186 4.154 4.340 0.000 0.000 0.239 368 R C 2.533 178.827 176.300 -0.010 0.000 1.137 368 R CA 1.731 57.819 56.100 -0.020 0.000 0.943 368 R CB -0.812 29.466 30.300 -0.036 0.000 0.850 368 R HN 0.078 nan 8.270 nan 0.000 0.433 369 V N 1.298 121.203 119.914 -0.015 0.000 2.317 369 V HA -0.349 3.771 4.120 0.000 0.000 0.251 369 V C 2.482 178.575 176.094 -0.003 0.000 1.065 369 V CA 2.085 64.379 62.300 -0.010 0.000 1.049 369 V CB -0.990 30.826 31.823 -0.012 0.000 0.651 369 V HN 0.497 nan 8.190 nan 0.000 0.450 370 A N -0.187 122.632 122.820 -0.002 0.000 1.834 370 A HA -0.223 4.097 4.320 0.000 0.000 0.216 370 A C 2.276 179.866 177.584 0.010 0.000 1.203 370 A CA 1.999 54.038 52.037 0.004 0.000 0.621 370 A CB -0.637 18.366 19.000 0.005 0.000 0.841 370 A HN 0.407 nan 8.150 nan 0.000 0.446 371 K N -0.759 119.652 120.400 0.018 0.000 2.049 371 K HA -0.243 4.077 4.320 0.000 0.000 0.219 371 K C 1.919 178.535 176.600 0.025 0.000 1.056 371 K CA 1.860 58.166 56.287 0.031 0.000 0.946 371 K CB -1.192 31.338 32.500 0.051 0.000 0.723 371 K HN 0.425 nan 8.250 nan 0.000 0.453 372 L N 0.479 121.714 121.223 0.021 0.000 1.961 372 L HA -0.097 4.243 4.340 0.000 0.000 0.209 372 L C 2.257 179.132 176.870 0.009 0.000 1.075 372 L CA 2.360 57.210 54.840 0.016 0.000 0.749 372 L CB -0.985 41.081 42.059 0.012 0.000 0.890 372 L HN 0.228 nan 8.230 nan 0.000 0.433 373 A N -1.037 121.786 122.820 0.005 0.000 2.119 373 A HA 0.080 4.400 4.320 0.000 0.000 0.217 373 A C 2.201 179.786 177.584 0.001 0.000 1.153 373 A CA 1.036 53.075 52.037 0.002 0.000 0.692 373 A CB -1.302 17.698 19.000 -0.000 0.000 0.799 373 A HN 0.566 nan 8.150 nan 0.000 0.458 374 G N -0.458 108.343 108.800 0.003 0.000 2.408 374 G HA2 0.338 4.298 3.960 0.000 0.000 0.217 374 G HA3 0.338 4.298 3.960 0.000 0.000 0.217 374 G C 1.136 176.036 174.900 0.000 0.000 1.150 374 G CA 0.693 45.795 45.100 0.002 0.000 0.776 374 G HN 1.679 nan 8.290 nan 0.000 0.542 375 G N -1.842 106.959 108.800 0.001 0.000 2.860 375 G HA2 0.028 3.988 3.960 0.000 0.000 0.553 375 G HA3 0.028 3.988 3.960 0.000 0.000 0.553 375 G C -0.694 174.202 174.900 -0.007 0.000 1.439 375 G CA -0.336 44.762 45.100 -0.003 0.000 0.879 375 G HN 0.983 nan 8.290 nan 0.000 0.545 376 V N 0.873 120.781 119.914 -0.012 0.000 2.531 376 V HA 0.738 4.858 4.120 0.000 0.000 0.301 376 V C 0.834 176.916 176.094 -0.019 0.000 1.034 376 V CA -0.073 62.217 62.300 -0.017 0.000 0.865 376 V CB 1.358 33.167 31.823 -0.024 0.000 0.995 376 V HN 2.025 nan 8.190 nan 0.000 0.424 377 A N 4.724 127.532 122.820 -0.019 0.000 2.363 377 A HA 0.796 5.116 4.320 0.000 0.000 0.270 377 A C -0.154 177.416 177.584 -0.024 0.000 1.121 377 A CA -0.291 51.734 52.037 -0.019 0.000 0.800 377 A CB 0.980 19.970 19.000 -0.017 0.000 1.052 377 A HN 1.439 nan 8.150 nan 0.000 0.493 378 V N 0.535 120.435 119.914 -0.022 0.000 2.864 378 V HA 0.857 4.977 4.120 0.000 0.000 0.314 378 V C -0.528 175.553 176.094 -0.022 0.000 1.073 378 V CA -0.868 61.417 62.300 -0.025 0.000 0.956 378 V CB 1.561 33.369 31.823 -0.025 0.000 1.023 378 V HN 0.698 nan 8.190 nan 0.000 0.435 379 I N 2.082 122.638 120.570 -0.024 0.000 2.582 379 I HA 0.537 4.707 4.170 0.000 0.000 0.292 379 I C -0.537 175.568 176.117 -0.020 0.000 1.066 379 I CA -0.729 60.559 61.300 -0.021 0.000 1.053 379 I CB 2.474 40.461 38.000 -0.022 0.000 1.241 379 I HN 0.643 nan 8.210 nan 0.000 0.421 380 K N 5.402 125.792 120.400 -0.017 0.000 2.449 380 K HA 0.435 4.755 4.320 0.000 0.000 0.257 380 K C -0.910 175.682 176.600 -0.014 0.000 0.989 380 K CA -0.682 55.596 56.287 -0.016 0.000 0.916 380 K CB 2.201 34.692 32.500 -0.015 0.000 1.136 380 K HN 0.292 nan 8.250 nan 0.000 0.439 381 V N 3.101 123.007 119.914 -0.013 0.000 2.409 381 V HA 0.046 4.166 4.120 0.000 0.000 0.270 381 V C 0.983 177.071 176.094 -0.010 0.000 1.019 381 V CA -0.175 62.118 62.300 -0.011 0.000 1.066 381 V CB 0.271 32.087 31.823 -0.010 0.000 1.021 381 V HN 0.860 nan 8.190 nan 0.000 0.476 382 G N 3.705 112.500 108.800 -0.009 0.000 2.476 382 G HA2 0.700 4.660 3.960 0.000 0.000 0.269 382 G HA3 0.700 4.660 3.960 0.000 0.000 0.269 382 G C -0.267 174.629 174.900 -0.007 0.000 1.195 382 G CA 0.329 45.424 45.100 -0.008 0.000 0.843 382 G HN 1.284 nan 8.290 nan 0.000 0.545 383 A N -0.390 122.426 122.820 -0.006 0.000 2.567 383 A HA 0.759 5.079 4.320 0.000 0.000 0.291 383 A C 0.586 178.166 177.584 -0.005 0.000 1.048 383 A CA 0.390 52.423 52.037 -0.006 0.000 0.661 383 A CB 0.428 19.425 19.000 -0.006 0.000 1.288 383 A HN 1.782 nan 8.150 nan 0.000 0.424 384 A N -0.074 122.743 122.820 -0.005 0.000 1.843 384 A HA 0.424 4.744 4.320 0.000 0.000 0.213 384 A C 1.447 179.028 177.584 -0.005 0.000 1.202 384 A CA 2.223 54.257 52.037 -0.005 0.000 0.607 384 A CB -0.739 18.259 19.000 -0.004 0.000 0.847 384 A HN 1.773 nan 8.150 nan 0.000 0.445 385 T N -1.571 112.980 114.554 -0.004 0.000 2.928 385 T HA 0.296 4.646 4.350 0.000 0.000 0.284 385 T C 0.809 175.506 174.700 -0.005 0.000 1.008 385 T CA 0.050 62.147 62.100 -0.004 0.000 1.057 385 T CB 1.409 70.274 68.868 -0.004 0.000 1.018 385 T HN 0.436 nan 8.240 nan 0.000 0.493 386 E N 1.971 122.168 120.200 -0.005 0.000 2.204 386 E HA -0.070 4.280 4.350 0.000 0.000 0.194 386 E C 1.699 178.295 176.600 -0.005 0.000 0.989 386 E CA 0.813 57.210 56.400 -0.006 0.000 0.824 386 E CB 0.063 29.759 29.700 -0.006 0.000 0.756 386 E HN 0.565 nan 8.360 nan 0.000 0.477 387 V N 1.279 121.190 119.914 -0.005 0.000 2.221 387 V HA -0.271 3.849 4.120 0.000 0.000 0.240 387 V C 2.435 178.527 176.094 -0.004 0.000 1.041 387 V CA 2.239 64.536 62.300 -0.004 0.000 0.991 387 V CB -0.846 30.974 31.823 -0.004 0.000 0.634 387 V HN 0.401 nan 8.190 nan 0.000 0.450 388 E N -0.271 119.927 120.200 -0.004 0.000 2.086 388 E HA -0.345 4.005 4.350 0.000 0.000 0.205 388 E C 2.223 178.821 176.600 -0.004 0.000 1.027 388 E CA 2.341 58.739 56.400 -0.004 0.000 0.830 388 E CB -0.265 29.432 29.700 -0.004 0.000 0.751 388 E HN 0.377 nan 8.360 nan 0.000 0.456 389 M N 1.203 120.800 119.600 -0.005 0.000 3.424 389 M HA -0.279 4.201 4.480 0.000 0.000 0.284 389 M C 2.011 178.308 176.300 -0.006 0.000 1.045 389 M CA 2.218 57.515 55.300 -0.006 0.000 1.057 389 M CB -0.824 31.772 32.600 -0.006 0.000 1.202 389 M HN 0.058 nan 8.290 nan 0.000 0.584 390 K N -0.384 120.013 120.400 -0.005 0.000 2.218 390 K HA -0.204 4.116 4.320 0.000 0.000 0.205 390 K C 1.965 178.563 176.600 -0.003 0.000 1.046 390 K CA 1.404 57.688 56.287 -0.005 0.000 0.933 390 K CB -0.295 32.202 32.500 -0.005 0.000 0.728 390 K HN 0.443 nan 8.250 nan 0.000 0.454 391 E N 1.952 122.150 120.200 -0.003 0.000 2.015 391 E HA -0.211 4.139 4.350 0.000 0.000 0.191 391 E C 1.918 178.517 176.600 -0.001 0.000 0.991 391 E CA 1.444 57.843 56.400 -0.001 0.000 0.802 391 E CB 0.008 29.707 29.700 -0.002 0.000 0.759 391 E HN 0.178 nan 8.360 nan 0.000 0.447 392 K N 1.015 121.414 120.400 -0.002 0.000 2.044 392 K HA -0.233 4.087 4.320 0.000 0.000 0.210 392 K C 2.377 178.975 176.600 -0.003 0.000 1.049 392 K CA 2.104 58.389 56.287 -0.002 0.000 0.927 392 K CB -0.242 32.256 32.500 -0.004 0.000 0.713 392 K HN -0.026 nan 8.250 nan 0.000 0.443 393 K N 0.152 120.549 120.400 -0.004 0.000 2.107 393 K HA -0.254 4.066 4.320 0.000 0.000 0.211 393 K C 1.892 178.490 176.600 -0.003 0.000 1.049 393 K CA 1.608 57.891 56.287 -0.006 0.000 0.927 393 K CB -0.297 32.198 32.500 -0.007 0.000 0.714 393 K HN 0.294 nan 8.250 nan 0.000 0.452 394 A N 1.475 124.296 122.820 0.002 0.000 1.834 394 A HA -0.214 4.106 4.320 0.000 0.000 0.216 394 A C 2.094 179.686 177.584 0.014 0.000 1.203 394 A CA 2.013 54.056 52.037 0.009 0.000 0.621 394 A CB -0.764 18.242 19.000 0.010 0.000 0.841 394 A HN 0.432 nan 8.150 nan 0.000 0.446 395 R N -0.696 119.811 120.500 0.011 0.000 2.153 395 R HA -0.168 4.172 4.340 0.000 0.000 0.252 395 R C 1.958 178.266 176.300 0.014 0.000 1.158 395 R CA 1.585 57.693 56.100 0.014 0.000 0.975 395 R CB -0.860 29.445 30.300 0.007 0.000 0.871 395 R HN 0.439 nan 8.270 nan 0.000 0.450 396 V N 1.086 121.003 119.914 0.004 0.000 2.214 396 V HA -0.286 3.834 4.120 0.000 0.000 0.245 396 V C 1.995 178.083 176.094 -0.009 0.000 1.047 396 V CA 2.164 64.462 62.300 -0.004 0.000 0.998 396 V CB -0.594 31.221 31.823 -0.012 0.000 0.633 396 V HN 0.373 nan 8.190 nan 0.000 0.446 397 E N 0.123 120.313 120.200 -0.017 0.000 2.147 397 E HA -0.281 4.069 4.350 0.000 0.000 0.199 397 E C 1.851 178.447 176.600 -0.007 0.000 1.005 397 E CA 1.677 58.048 56.400 -0.049 0.000 0.810 397 E CB -0.309 29.370 29.700 -0.034 0.000 0.736 397 E HN 0.653 nan 8.360 nan 0.000 0.460 398 D N 0.578 121.020 120.400 0.069 0.000 2.119 398 D HA -0.208 4.432 4.640 0.000 0.000 0.199 398 D C 1.982 178.355 176.300 0.122 0.000 0.987 398 D CA 1.617 55.702 54.000 0.142 0.000 0.858 398 D CB -0.820 40.028 40.800 0.078 0.000 1.008 398 D HN 0.189 nan 8.370 nan 0.000 0.450 399 A N 1.201 124.057 122.820 0.060 0.000 1.894 399 A HA -0.272 4.048 4.320 0.000 0.000 0.220 399 A C 2.355 179.965 177.584 0.043 0.000 1.237 399 A CA 2.273 54.337 52.037 0.043 0.000 0.660 399 A CB -1.329 17.682 19.000 0.020 0.000 0.835 399 A HN 0.371 nan 8.150 nan 0.000 0.461 400 L N -1.508 119.719 121.223 0.007 0.000 2.030 400 L HA -0.350 3.990 4.340 0.000 0.000 0.222 400 L C 2.598 179.471 176.870 0.006 0.000 1.082 400 L CA 2.509 57.333 54.840 -0.026 0.000 0.785 400 L CB -0.588 41.419 42.059 -0.088 0.000 0.895 400 L HN 0.600 nan 8.230 nan 0.000 0.439 401 H N -0.208 118.863 119.070 0.002 0.000 2.497 401 H HA -0.277 4.279 4.556 0.000 0.000 0.294 401 H C 2.162 177.493 175.328 0.005 0.000 1.056 401 H CA 1.907 57.958 56.048 0.005 0.000 1.124 401 H CB -0.888 28.877 29.762 0.006 0.000 1.407 401 H HN 0.583 nan 8.280 nan 0.000 0.617 402 A N 0.241 123.165 122.820 0.173 0.000 1.944 402 A HA -0.323 3.997 4.320 0.000 0.000 0.222 402 A C 2.695 180.314 177.584 0.058 0.000 1.237 402 A CA 3.297 55.382 52.037 0.079 0.000 0.668 402 A CB -1.393 17.638 19.000 0.053 0.000 0.830 402 A HN 0.628 nan 8.150 nan 0.000 0.471 403 T N -0.664 113.922 114.554 0.052 0.000 2.622 403 T HA -0.185 4.165 4.350 0.000 0.000 0.266 403 T C 2.010 176.729 174.700 0.031 0.000 1.047 403 T CA 1.558 63.677 62.100 0.031 0.000 1.159 403 T CB -0.297 68.583 68.868 0.020 0.000 0.863 403 T HN 0.582 nan 8.240 nan 0.000 0.422 404 R N 0.993 121.515 120.500 0.037 0.000 2.113 404 R HA -0.120 4.220 4.340 0.000 0.000 0.244 404 R C 2.834 179.157 176.300 0.038 0.000 1.142 404 R CA 1.554 57.675 56.100 0.034 0.000 0.953 404 R CB -0.666 29.659 30.300 0.042 0.000 0.860 404 R HN 0.409 nan 8.270 nan 0.000 0.438 405 A N 1.198 124.048 122.820 0.051 0.000 1.877 405 A HA -0.129 4.191 4.320 0.000 0.000 0.216 405 A C 2.426 180.024 177.584 0.024 0.000 1.186 405 A CA 1.731 53.791 52.037 0.038 0.000 0.620 405 A CB -0.778 18.246 19.000 0.039 0.000 0.822 405 A HN 0.429 nan 8.150 nan 0.000 0.443 406 A N -0.513 122.322 122.820 0.025 0.000 1.917 406 A HA -0.084 4.236 4.320 0.000 0.000 0.219 406 A C 2.259 179.852 177.584 0.015 0.000 1.182 406 A CA 2.086 54.133 52.037 0.017 0.000 0.633 406 A CB -1.064 17.947 19.000 0.017 0.000 0.819 406 A HN 0.441 nan 8.150 nan 0.000 0.448 407 V N 0.177 120.101 119.914 0.016 0.000 2.261 407 V HA -0.291 3.829 4.120 0.000 0.000 0.246 407 V C 2.417 178.519 176.094 0.012 0.000 1.047 407 V CA 2.327 64.635 62.300 0.013 0.000 1.015 407 V CB -1.011 30.819 31.823 0.013 0.000 0.642 407 V HN 0.676 nan 8.190 nan 0.000 0.446 408 E N 0.201 120.409 120.200 0.014 0.000 2.085 408 E HA -0.227 4.123 4.350 0.000 0.000 0.194 408 E C 1.479 178.084 176.600 0.009 0.000 0.994 408 E CA 1.644 58.051 56.400 0.012 0.000 0.801 408 E CB -0.095 29.614 29.700 0.015 0.000 0.743 408 E HN 0.707 nan 8.360 nan 0.000 0.453 409 E N -0.515 119.690 120.200 0.008 0.000 2.759 409 E HA 0.248 4.598 4.350 0.000 0.000 0.220 409 E C 0.356 176.959 176.600 0.005 0.000 0.974 409 E CA 0.093 56.496 56.400 0.004 0.000 1.148 409 E CB 1.481 31.181 29.700 -0.000 0.000 1.059 409 E HN 0.235 nan 8.360 nan 0.000 0.493 410 G N 1.420 110.224 108.800 0.007 0.000 2.642 410 G HA2 -0.224 3.736 3.960 0.000 0.000 0.231 410 G HA3 -0.224 3.736 3.960 0.000 0.000 0.231 410 G C -0.170 174.735 174.900 0.008 0.000 1.338 410 G CA -0.307 44.798 45.100 0.008 0.000 0.883 410 G HN 0.606 nan 8.290 nan 0.000 0.570 411 V N -3.063 116.856 119.914 0.008 0.000 3.182 411 V HA 1.021 5.141 4.120 0.000 0.000 0.308 411 V C 0.394 176.493 176.094 0.008 0.000 1.240 411 V CA 0.641 62.946 62.300 0.008 0.000 1.063 411 V CB 1.368 33.195 31.823 0.008 0.000 1.076 411 V HN 2.652 nan 8.190 nan 0.000 0.446 412 V N -2.208 117.710 119.914 0.007 0.000 3.203 412 V HA 1.003 5.124 4.120 0.000 0.000 0.305 412 V C 0.349 176.447 176.094 0.007 0.000 1.361 412 V CA -0.795 61.510 62.300 0.009 0.000 1.066 412 V CB 1.004 32.833 31.823 0.009 0.000 1.085 412 V HN 2.541 nan 8.190 nan 0.000 0.456 413 A N 0.186 123.011 122.820 0.009 0.000 2.545 413 A HA 0.519 4.839 4.320 0.000 0.000 0.253 413 A C 1.233 178.814 177.584 -0.005 0.000 1.074 413 A CA 0.591 52.630 52.037 0.003 0.000 0.760 413 A CB -0.297 18.708 19.000 0.008 0.000 1.005 413 A HN 2.152 nan 8.150 nan 0.000 0.506 414 G N 1.758 110.549 108.800 -0.015 0.000 3.189 414 G HA2 0.324 4.284 3.960 0.000 0.000 0.225 414 G HA3 0.324 4.284 3.960 0.000 0.000 0.225 414 G C 0.784 175.668 174.900 -0.027 0.000 1.159 414 G CA 0.655 45.744 45.100 -0.019 0.000 0.763 414 G HN 1.131 nan 8.290 nan 0.000 0.549 415 G N -0.282 108.497 108.800 -0.035 0.000 3.440 415 G HA2 0.415 4.375 3.960 0.000 0.000 0.263 415 G HA3 0.415 4.375 3.960 0.000 0.000 0.263 415 G C 1.190 176.079 174.900 -0.018 0.000 1.236 415 G CA 0.203 45.277 45.100 -0.042 0.000 0.927 415 G HN 1.126 nan 8.290 nan 0.000 0.530 416 G N -0.967 107.827 108.800 -0.010 0.000 2.199 416 G HA2 -0.371 3.589 3.960 0.000 0.000 0.254 416 G HA3 -0.371 3.589 3.960 0.000 0.000 0.254 416 G C 1.369 176.272 174.900 0.004 0.000 0.982 416 G CA 0.564 45.664 45.100 0.000 0.000 0.632 416 G HN 0.597 nan 8.290 nan 0.000 0.529 417 V N 1.282 121.196 119.914 -0.001 0.000 2.219 417 V HA -0.089 4.031 4.120 0.000 0.000 0.248 417 V C 3.360 179.461 176.094 0.012 0.000 1.053 417 V CA 3.335 65.637 62.300 0.003 0.000 1.009 417 V CB -1.654 30.164 31.823 -0.008 0.000 0.636 417 V HN 1.322 nan 8.190 nan 0.000 0.445 418 A N 0.249 123.075 122.820 0.009 0.000 1.909 418 A HA -0.263 4.057 4.320 0.000 0.000 0.221 418 A C 2.221 179.814 177.584 0.014 0.000 1.223 418 A CA 2.550 54.595 52.037 0.013 0.000 0.658 418 A CB -0.773 18.231 19.000 0.008 0.000 0.831 418 A HN 0.437 nan 8.150 nan 0.000 0.462 419 L N -0.655 120.575 121.223 0.011 0.000 1.994 419 L HA -0.171 4.169 4.340 0.000 0.000 0.208 419 L C 2.652 179.531 176.870 0.016 0.000 1.071 419 L CA 1.542 56.389 54.840 0.012 0.000 0.745 419 L CB -1.331 40.734 42.059 0.010 0.000 0.892 419 L HN 0.349 nan 8.230 nan 0.000 0.431 420 I N -0.151 120.430 120.570 0.018 0.000 2.145 420 I HA -0.338 3.832 4.170 0.000 0.000 0.244 420 I C 2.734 178.868 176.117 0.027 0.000 1.075 420 I CA 1.299 62.612 61.300 0.023 0.000 1.332 420 I CB -0.989 37.027 38.000 0.027 0.000 1.033 420 I HN 0.298 nan 8.210 nan 0.000 0.410 421 R N 1.445 121.963 120.500 0.031 0.000 2.171 421 R HA -0.203 4.137 4.340 0.000 0.000 0.226 421 R C 2.395 178.712 176.300 0.028 0.000 1.113 421 R CA 2.967 59.089 56.100 0.036 0.000 0.887 421 R CB -1.097 29.225 30.300 0.037 0.000 0.830 421 R HN 0.310 nan 8.270 nan 0.000 0.432 422 V N -1.059 118.868 119.914 0.022 0.000 2.363 422 V HA -0.294 3.826 4.120 0.000 0.000 0.254 422 V C 2.168 178.271 176.094 0.016 0.000 1.074 422 V CA 2.257 64.567 62.300 0.017 0.000 1.069 422 V CB -1.677 30.154 31.823 0.012 0.000 0.659 422 V HN 0.514 nan 8.190 nan 0.000 0.455 423 A N 1.718 124.548 122.820 0.016 0.000 1.845 423 A HA -0.184 4.136 4.320 0.000 0.000 0.215 423 A C 2.664 180.258 177.584 0.016 0.000 1.195 423 A CA 3.193 55.239 52.037 0.015 0.000 0.616 423 A CB -1.347 17.662 19.000 0.015 0.000 0.832 423 A HN 1.107 nan 8.150 nan 0.000 0.443 424 S N -0.104 115.608 115.700 0.020 0.000 2.402 424 S HA -0.230 4.240 4.470 0.000 0.000 0.233 424 S C 1.860 176.471 174.600 0.019 0.000 1.030 424 S CA 1.470 59.682 58.200 0.021 0.000 1.003 424 S CB -0.359 62.857 63.200 0.028 0.000 0.813 424 S HN 0.453 nan 8.310 nan 0.000 0.477 425 K N 2.319 122.730 120.400 0.019 0.000 1.983 425 K HA -0.019 4.301 4.320 0.000 0.000 0.225 425 K C 1.523 178.131 176.600 0.013 0.000 1.030 425 K CA 1.253 57.550 56.287 0.017 0.000 1.027 425 K CB -1.371 31.139 32.500 0.016 0.000 0.757 425 K HN 0.681 nan 8.250 nan 0.000 0.444 426 L N 0.225 121.454 121.223 0.011 0.000 2.530 426 L HA 0.195 4.535 4.340 0.000 0.000 0.247 426 L C 0.962 177.837 176.870 0.009 0.000 1.416 426 L CA -0.120 54.725 54.840 0.009 0.000 1.202 426 L CB -0.507 41.556 42.059 0.007 0.000 1.415 426 L HN 0.080 nan 8.230 nan 0.000 0.443 427 A N 0.016 122.841 122.820 0.009 0.000 2.267 427 A HA 0.082 4.402 4.320 0.000 0.000 0.213 427 A C 1.588 179.176 177.584 0.007 0.000 1.192 427 A CA 0.131 52.173 52.037 0.009 0.000 0.851 427 A CB 0.018 19.024 19.000 0.010 0.000 0.881 427 A HN 0.635 nan 8.150 nan 0.000 0.494 428 D N -0.771 119.632 120.400 0.006 0.000 2.338 428 D HA 0.040 4.680 4.640 0.000 0.000 0.224 428 D C 0.589 176.892 176.300 0.005 0.000 0.967 428 D CA -0.031 53.972 54.000 0.005 0.000 0.896 428 D CB -0.254 40.549 40.800 0.005 0.000 1.028 428 D HN 0.277 nan 8.370 nan 0.000 0.493 429 L N 2.905 124.130 121.223 0.005 0.000 4.017 429 L HA -0.226 4.114 4.340 0.000 0.000 0.482 429 L C 0.052 176.924 176.870 0.004 0.000 1.045 429 L CA 0.815 55.657 54.840 0.004 0.000 0.650 429 L CB -0.073 41.989 42.059 0.005 0.000 0.973 429 L HN -0.059 nan 8.230 nan 0.000 0.913 430 R N 3.734 124.236 120.500 0.004 0.000 2.923 430 R HA 0.875 5.215 4.340 0.000 0.000 0.252 430 R C 0.045 176.347 176.300 0.003 0.000 1.130 430 R CA -0.327 55.775 56.100 0.003 0.000 1.043 430 R CB 1.427 31.729 30.300 0.003 0.000 1.205 430 R HN 0.779 nan 8.270 nan 0.000 0.495 431 G N -0.141 108.660 108.800 0.003 0.000 2.658 431 G HA2 0.371 4.331 3.960 0.000 0.000 0.292 431 G HA3 0.371 4.331 3.960 0.000 0.000 0.292 431 G C -0.206 174.696 174.900 0.003 0.000 1.320 431 G CA -0.390 44.712 45.100 0.003 0.000 0.933 431 G HN 0.264 nan 8.290 nan 0.000 0.476 432 Q N 0.261 120.062 119.800 0.003 0.000 1.856 432 Q HA -0.072 4.268 4.340 0.000 0.000 0.233 432 Q C 1.420 177.421 176.000 0.002 0.000 0.995 432 Q CA 1.056 56.861 55.803 0.002 0.000 0.877 432 Q CB -0.488 28.251 28.738 0.002 0.000 0.937 432 Q HN 0.685 nan 8.270 nan 0.000 0.423 433 N N 0.906 119.607 118.700 0.003 0.000 2.458 433 N HA -0.108 4.632 4.740 0.000 0.000 0.258 433 N C 0.695 176.206 175.510 0.003 0.000 1.219 433 N CA -0.021 53.031 53.050 0.002 0.000 0.902 433 N CB 0.481 38.970 38.487 0.003 0.000 1.076 433 N HN 0.328 nan 8.380 nan 0.000 0.455 434 E N 2.408 122.610 120.200 0.002 0.000 2.160 434 E HA -0.247 4.103 4.350 0.000 0.000 0.195 434 E C 0.256 176.857 176.600 0.003 0.000 0.991 434 E CA 1.266 57.667 56.400 0.002 0.000 0.810 434 E CB 0.139 29.840 29.700 0.002 0.000 0.742 434 E HN 0.632 nan 8.360 nan 0.000 0.466 435 D N 0.235 120.637 120.400 0.003 0.000 2.384 435 D HA -0.123 4.517 4.640 0.000 0.000 0.222 435 D C 1.461 177.763 176.300 0.004 0.000 0.976 435 D CA 0.746 54.748 54.000 0.003 0.000 0.915 435 D CB 0.089 40.891 40.800 0.003 0.000 0.896 435 D HN 0.464 nan 8.370 nan 0.000 0.523 436 Q N -0.355 119.447 119.800 0.003 0.000 2.349 436 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 436 Q C 1.675 177.678 176.000 0.004 0.000 0.920 436 Q CA 0.091 55.896 55.803 0.004 0.000 0.901 436 Q CB 0.238 28.978 28.738 0.004 0.000 1.021 436 Q HN 0.177 nan 8.270 nan 0.000 0.519 437 N N 0.831 119.533 118.700 0.004 0.000 2.058 437 N HA -0.132 4.608 4.740 0.000 0.000 0.191 437 N C 2.045 177.558 175.510 0.004 0.000 1.037 437 N CA 1.393 54.445 53.050 0.004 0.000 0.848 437 N CB -0.350 38.139 38.487 0.003 0.000 1.021 437 N HN 0.032 nan 8.380 nan 0.000 0.422 438 V N 1.372 121.289 119.914 0.004 0.000 2.282 438 V HA -0.211 3.909 4.120 0.000 0.000 0.249 438 V C 2.594 178.691 176.094 0.005 0.000 1.057 438 V CA 2.128 64.430 62.300 0.004 0.000 1.032 438 V CB -1.525 30.300 31.823 0.004 0.000 0.645 438 V HN 0.348 nan 8.190 nan 0.000 0.447 439 G N 0.411 109.214 108.800 0.005 0.000 2.529 439 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 439 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 439 G C 1.528 176.431 174.900 0.006 0.000 1.177 439 G CA 1.549 46.652 45.100 0.005 0.000 0.773 439 G HN 0.534 nan 8.290 nan 0.000 0.573 440 I N 0.250 120.823 120.570 0.005 0.000 2.179 440 I HA -0.155 4.015 4.170 0.000 0.000 0.242 440 I C 2.794 178.914 176.117 0.006 0.000 1.088 440 I CA 1.421 62.725 61.300 0.006 0.000 1.357 440 I CB -0.299 37.703 38.000 0.005 0.000 1.051 440 I HN 0.035 nan 8.210 nan 0.000 0.409 441 K N 1.080 121.483 120.400 0.006 0.000 1.977 441 K HA -0.165 4.156 4.320 0.000 0.000 0.218 441 K C 1.982 178.586 176.600 0.007 0.000 1.051 441 K CA 1.626 57.916 56.287 0.006 0.000 0.953 441 K CB -1.005 31.498 32.500 0.005 0.000 0.727 441 K HN 0.051 nan 8.250 nan 0.000 0.445 442 V N 1.183 121.100 119.914 0.006 0.000 2.242 442 V HA -0.407 3.713 4.120 0.000 0.000 0.257 442 V C 2.224 178.323 176.094 0.008 0.000 1.073 442 V CA 2.383 64.688 62.300 0.007 0.000 1.058 442 V CB -1.167 30.660 31.823 0.007 0.000 0.664 442 V HN 0.529 nan 8.190 nan 0.000 0.451 443 A N -0.371 122.454 122.820 0.008 0.000 1.859 443 A HA -0.264 4.056 4.320 0.000 0.000 0.218 443 A C 2.199 179.788 177.584 0.009 0.000 1.209 443 A CA 2.651 54.694 52.037 0.009 0.000 0.639 443 A CB -0.766 18.239 19.000 0.008 0.000 0.835 443 A HN 0.520 nan 8.150 nan 0.000 0.450 444 L N -1.349 119.879 121.223 0.008 0.000 1.970 444 L HA -0.212 4.128 4.340 0.000 0.000 0.212 444 L C 2.828 179.703 176.870 0.010 0.000 1.071 444 L CA 1.989 56.835 54.840 0.009 0.000 0.751 444 L CB -0.576 41.488 42.059 0.009 0.000 0.889 444 L HN 0.513 nan 8.230 nan 0.000 0.432 445 R N 0.426 120.931 120.500 0.009 0.000 2.170 445 R HA -0.211 4.129 4.340 0.000 0.000 0.242 445 R C 2.100 178.406 176.300 0.009 0.000 1.145 445 R CA 1.384 57.490 56.100 0.009 0.000 0.984 445 R CB -0.200 30.105 30.300 0.008 0.000 0.869 445 R HN 0.405 nan 8.270 nan 0.000 0.455 446 A N 0.511 123.337 122.820 0.010 0.000 2.066 446 A HA -0.071 4.249 4.320 0.000 0.000 0.218 446 A C 2.025 179.615 177.584 0.011 0.000 1.157 446 A CA 1.044 53.087 52.037 0.010 0.000 0.670 446 A CB -0.256 18.750 19.000 0.011 0.000 0.804 446 A HN 0.370 nan 8.150 nan 0.000 0.453 447 M N -0.626 118.981 119.600 0.011 0.000 2.476 447 M HA -0.079 4.401 4.480 0.000 0.000 0.262 447 M C 1.383 177.690 176.300 0.012 0.000 1.079 447 M CA 0.991 56.297 55.300 0.012 0.000 1.104 447 M CB -0.325 32.282 32.600 0.011 0.000 1.409 447 M HN 0.416 nan 8.290 nan 0.000 0.467 448 E N 0.768 120.976 120.200 0.012 0.000 2.427 448 E HA -0.006 4.344 4.350 0.000 0.000 0.196 448 E C 2.065 178.673 176.600 0.012 0.000 1.028 448 E CA 0.417 56.825 56.400 0.013 0.000 0.864 448 E CB 0.019 29.726 29.700 0.012 0.000 0.813 448 E HN 0.494 nan 8.360 nan 0.000 0.514 449 A N 2.462 125.289 122.820 0.011 0.000 1.859 449 A HA -0.185 4.135 4.320 0.000 0.000 0.218 449 A C -0.310 177.281 177.584 0.011 0.000 1.209 449 A CA 1.523 53.566 52.037 0.010 0.000 0.639 449 A CB -1.669 17.337 19.000 0.010 0.000 0.835 449 A HN 0.125 nan 8.150 nan 0.000 0.450 450 P HA -0.204 nan 4.420 nan 0.000 0.214 450 P C 1.778 179.085 177.300 0.011 0.000 1.172 450 P CA 1.451 64.556 63.100 0.009 0.000 0.925 450 P CB -0.151 31.553 31.700 0.008 0.000 0.793 451 L N -0.315 120.916 121.223 0.014 0.000 1.956 451 L HA -0.225 4.115 4.340 0.000 0.000 0.216 451 L C 2.400 179.286 176.870 0.026 0.000 1.073 451 L CA 2.025 56.879 54.840 0.023 0.000 0.762 451 L CB -1.150 40.925 42.059 0.027 0.000 0.889 451 L HN -0.212 nan 8.230 nan 0.000 0.433 452 R N -1.032 119.479 120.500 0.019 0.000 2.134 452 R HA -0.291 4.049 4.340 0.000 0.000 0.248 452 R C 2.354 178.663 176.300 0.016 0.000 1.143 452 R CA 1.970 58.078 56.100 0.015 0.000 0.957 452 R CB -0.570 29.736 30.300 0.010 0.000 0.867 452 R HN 0.495 nan 8.270 nan 0.000 0.441 453 Q N 0.684 120.492 119.800 0.014 0.000 2.084 453 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 453 Q C 1.860 177.868 176.000 0.014 0.000 0.978 453 Q CA 1.607 57.417 55.803 0.011 0.000 0.844 453 Q CB -0.081 28.662 28.738 0.008 0.000 0.898 453 Q HN 0.244 nan 8.270 nan 0.000 0.426 454 I N -0.343 120.237 120.570 0.016 0.000 2.076 454 I HA -0.247 3.923 4.170 0.000 0.000 0.237 454 I C 2.282 178.420 176.117 0.034 0.000 1.059 454 I CA 1.019 62.330 61.300 0.017 0.000 1.317 454 I CB -1.605 36.402 38.000 0.012 0.000 1.037 454 I HN 0.088 nan 8.210 nan 0.000 0.398 455 V N 1.167 121.116 119.914 0.059 0.000 2.277 455 V HA -0.315 3.805 4.120 0.000 0.000 0.253 455 V C 2.655 178.774 176.094 0.041 0.000 1.067 455 V CA 2.072 64.418 62.300 0.076 0.000 1.047 455 V CB -0.865 30.983 31.823 0.042 0.000 0.649 455 V HN 0.349 nan 8.190 nan 0.000 0.447 456 L N 0.919 122.157 121.223 0.025 0.000 1.989 456 L HA -0.188 4.152 4.340 0.000 0.000 0.211 456 L C 2.203 179.082 176.870 0.015 0.000 1.071 456 L CA 2.157 57.007 54.840 0.016 0.000 0.749 456 L CB -1.084 40.981 42.059 0.011 0.000 0.890 456 L HN 0.357 nan 8.230 nan 0.000 0.431 457 N N -1.055 117.653 118.700 0.014 0.000 2.364 457 N HA -0.151 4.590 4.740 0.000 0.000 0.183 457 N C 1.605 177.121 175.510 0.010 0.000 1.022 457 N CA 1.529 54.585 53.050 0.009 0.000 0.883 457 N CB -0.643 37.847 38.487 0.005 0.000 0.965 457 N HN 0.454 nan 8.380 nan 0.000 0.438 458 C N -0.675 118.636 119.300 0.019 0.000 2.697 458 C HA 0.348 4.808 4.460 0.000 0.000 0.267 458 C C 1.608 176.613 174.990 0.025 0.000 1.278 458 C CA 0.037 59.068 59.018 0.021 0.000 1.708 458 C CB -0.910 26.850 27.740 0.034 0.000 1.860 458 C HN 0.579 nan 8.230 nan 0.000 0.589 459 G N 1.287 110.100 108.800 0.021 0.000 2.137 459 G HA2 -0.162 3.799 3.960 0.000 0.000 0.237 459 G HA3 -0.162 3.799 3.960 0.000 0.000 0.237 459 G C -0.291 174.622 174.900 0.021 0.000 1.002 459 G CA 0.090 45.200 45.100 0.018 0.000 0.702 459 G HN 0.507 nan 8.290 nan 0.000 0.515 460 E N 0.064 120.280 120.200 0.027 0.000 2.243 460 E HA 0.423 4.773 4.350 0.000 0.000 0.260 460 E C 0.061 176.660 176.600 -0.002 0.000 0.985 460 E CA -0.885 55.526 56.400 0.019 0.000 0.858 460 E CB 0.708 30.433 29.700 0.041 0.000 1.210 460 E HN 0.219 nan 8.360 nan 0.000 0.411 461 E N 2.118 122.305 120.200 -0.021 0.000 2.292 461 E HA 0.064 4.414 4.350 0.000 0.000 0.265 461 E C -1.746 174.831 176.600 -0.038 0.000 1.093 461 E CA -1.435 54.950 56.400 -0.026 0.000 0.922 461 E CB 0.735 30.418 29.700 -0.029 0.000 1.001 461 E HN 0.181 nan 8.360 nan 0.000 0.444 462 P HA -0.162 nan 4.420 nan 0.000 0.208 462 P C 1.543 178.830 177.300 -0.021 0.000 1.203 462 P CA 1.568 64.657 63.100 -0.017 0.000 0.920 462 P CB 0.017 31.715 31.700 -0.004 0.000 0.769 463 S N -0.449 115.243 115.700 -0.013 0.000 2.393 463 S HA -0.232 4.238 4.470 0.000 0.000 0.234 463 S C 2.008 176.599 174.600 -0.014 0.000 1.064 463 S CA 2.325 60.519 58.200 -0.010 0.000 1.088 463 S CB -2.034 61.162 63.200 -0.007 0.000 0.939 463 S HN -0.065 nan 8.310 nan 0.000 0.448 464 V N 1.625 121.524 119.914 -0.024 0.000 2.244 464 V HA -0.131 3.989 4.120 0.000 0.000 0.244 464 V C 2.721 178.796 176.094 -0.033 0.000 1.042 464 V CA 1.728 64.011 62.300 -0.027 0.000 1.006 464 V CB -0.965 30.840 31.823 -0.031 0.000 0.641 464 V HN 0.485 nan 8.190 nan 0.000 0.446 465 V N 0.364 120.230 119.914 -0.080 0.000 2.252 465 V HA -0.334 3.786 4.120 0.000 0.000 0.249 465 V C 2.746 178.834 176.094 -0.010 0.000 1.056 465 V CA 2.256 64.484 62.300 -0.119 0.000 1.022 465 V CB -1.338 30.276 31.823 -0.348 0.000 0.641 465 V HN 0.577 nan 8.190 nan 0.000 0.445 466 A N 0.693 123.504 122.820 -0.014 0.000 1.870 466 A HA -0.416 3.904 4.320 0.000 0.000 0.219 466 A C 2.035 179.635 177.584 0.027 0.000 1.224 466 A CA 2.941 54.986 52.037 0.014 0.000 0.650 466 A CB -1.206 17.798 19.000 0.007 0.000 0.836 466 A HN 0.710 nan 8.150 nan 0.000 0.454 467 N N -0.298 118.411 118.700 0.014 0.000 2.023 467 N HA -0.257 4.483 4.740 0.000 0.000 0.200 467 N C 1.813 177.338 175.510 0.025 0.000 1.048 467 N CA 4.115 57.173 53.050 0.015 0.000 0.872 467 N CB -0.905 37.583 38.487 0.001 0.000 1.070 467 N HN 0.583 nan 8.380 nan 0.000 0.441 468 T N -2.232 112.332 114.554 0.017 0.000 2.849 468 T HA -0.103 4.247 4.350 0.000 0.000 0.270 468 T C 1.915 176.663 174.700 0.081 0.000 1.066 468 T CA 1.675 63.776 62.100 0.002 0.000 1.130 468 T CB -0.843 67.945 68.868 -0.133 0.000 0.864 468 T HN 0.084 nan 8.240 nan 0.000 0.481 469 V N 1.454 121.432 119.914 0.107 0.000 2.453 469 V HA -0.061 4.059 4.120 0.000 0.000 0.247 469 V C 2.866 179.028 176.094 0.113 0.000 1.048 469 V CA 1.335 63.696 62.300 0.102 0.000 1.049 469 V CB -0.473 31.394 31.823 0.073 0.000 0.672 469 V HN 0.421 nan 8.190 nan 0.000 0.457 470 K N 0.956 121.405 120.400 0.081 0.000 2.063 470 K HA -0.122 4.198 4.320 0.000 0.000 0.208 470 K C 2.290 178.940 176.600 0.084 0.000 1.048 470 K CA 1.568 57.896 56.287 0.069 0.000 0.928 470 K CB -1.104 31.422 32.500 0.044 0.000 0.713 470 K HN 0.514 nan 8.250 nan 0.000 0.442 471 G N 1.593 110.443 108.800 0.084 0.000 2.631 471 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 471 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 471 G C 1.092 176.048 174.900 0.093 0.000 1.214 471 G CA 1.387 46.529 45.100 0.071 0.000 0.785 471 G HN 0.470 nan 8.290 nan 0.000 0.596 472 G N -0.682 108.239 108.800 0.201 0.000 2.518 472 G HA2 0.401 4.361 3.960 0.000 0.000 0.284 472 G HA3 0.401 4.361 3.960 0.000 0.000 0.284 472 G C -0.355 174.651 174.900 0.177 0.000 1.362 472 G CA 0.354 45.576 45.100 0.204 0.000 1.065 472 G HN 0.398 nan 8.290 nan 0.000 0.561 473 D N -2.454 118.045 120.400 0.165 0.000 2.664 473 D HA 0.496 5.136 4.640 0.000 0.000 0.292 473 D C 0.775 177.158 176.300 0.138 0.000 1.214 473 D CA 0.511 54.581 54.000 0.117 0.000 0.932 473 D CB 1.207 42.038 40.800 0.053 0.000 1.420 473 D HN 0.975 nan 8.370 nan 0.000 0.471 474 G N 1.046 109.901 108.800 0.092 0.000 2.596 474 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 474 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 474 G C 0.211 175.172 174.900 0.102 0.000 1.240 474 G CA 0.100 45.250 45.100 0.084 0.000 0.985 474 G HN 0.543 nan 8.290 nan 0.000 0.555 475 N N 0.596 119.358 118.700 0.104 0.000 2.378 475 N HA 0.165 4.905 4.740 0.000 0.000 0.243 475 N C -0.240 175.355 175.510 0.142 0.000 1.137 475 N CA 0.125 53.232 53.050 0.094 0.000 0.862 475 N CB 0.218 38.744 38.487 0.064 0.000 1.116 475 N HN 0.470 nan 8.380 nan 0.000 0.499 476 Y N 1.068 121.400 120.300 0.053 0.000 2.393 476 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 476 Y C 0.581 176.547 175.900 0.111 0.000 1.029 476 Y CA -0.505 57.641 58.100 0.077 0.000 1.239 476 Y CB 0.335 38.836 38.460 0.069 0.000 1.170 476 Y HN 0.097 nan 8.280 nan 0.000 0.515 477 G N 4.195 112.717 108.800 -0.464 0.000 2.815 477 G HA2 0.279 4.239 3.960 0.000 0.000 0.305 477 G HA3 0.279 4.239 3.960 0.000 0.000 0.305 477 G C -2.408 172.329 174.900 -0.272 0.000 1.277 477 G CA -0.852 44.033 45.100 -0.357 0.000 0.795 477 G HN 0.518 nan 8.290 nan 0.000 0.528 478 Y N 1.467 121.573 120.300 -0.324 0.000 2.341 478 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 478 Y C -0.306 175.391 175.900 -0.338 0.000 0.965 478 Y CA -1.639 56.136 58.100 -0.542 0.000 1.108 478 Y CB 1.631 39.633 38.460 -0.763 0.000 1.180 478 Y HN 0.403 nan 8.280 nan 0.000 0.458 479 N N 5.147 123.383 118.700 -0.774 0.000 2.482 479 N HA 0.173 4.913 4.740 0.000 0.000 0.242 479 N C 0.621 175.561 175.510 -0.951 0.000 1.100 479 N CA 0.670 53.343 53.050 -0.629 0.000 0.946 479 N CB 1.286 39.564 38.487 -0.348 0.000 1.227 479 N HN 0.963 nan 8.380 nan 0.000 0.508 480 A N 4.065 126.368 122.820 -0.861 0.000 1.948 480 A HA -0.168 4.152 4.320 0.000 0.000 0.220 480 A C 2.107 179.483 177.584 -0.346 0.000 1.177 480 A CA 1.961 53.618 52.037 -0.633 0.000 0.636 480 A CB -0.705 18.142 19.000 -0.256 0.000 0.815 480 A HN 0.717 nan 8.150 nan 0.000 0.449 481 A N -0.871 121.793 122.820 -0.260 0.000 2.024 481 A HA -0.060 4.260 4.320 0.000 0.000 0.220 481 A C 2.201 179.699 177.584 -0.144 0.000 1.164 481 A CA 2.455 54.398 52.037 -0.157 0.000 0.643 481 A CB -0.789 18.138 19.000 -0.122 0.000 0.806 481 A HN 0.919 nan 8.150 nan 0.000 0.451 482 T N -5.104 109.331 114.554 -0.199 0.000 3.004 482 T HA 0.285 4.635 4.350 0.000 0.000 0.266 482 T C 0.273 174.894 174.700 -0.132 0.000 0.986 482 T CA 0.661 62.681 62.100 -0.134 0.000 0.902 482 T CB -0.117 68.686 68.868 -0.109 0.000 1.118 482 T HN 0.539 nan 8.240 nan 0.000 0.522 483 E N 0.831 120.873 120.200 -0.264 0.000 2.637 483 E HA -0.156 4.194 4.350 0.000 0.000 0.265 483 E C -0.758 175.855 176.600 0.021 0.000 1.073 483 E CA 0.592 56.928 56.400 -0.105 0.000 0.778 483 E CB -1.691 28.055 29.700 0.077 0.000 1.362 483 E HN 0.750 nan 8.360 nan 0.000 0.413 484 E N -0.161 119.949 120.200 -0.150 0.000 2.234 484 E HA 0.400 4.750 4.350 0.000 0.000 0.266 484 E C -0.736 175.867 176.600 0.005 0.000 0.877 484 E CA -0.678 55.745 56.400 0.039 0.000 0.758 484 E CB 1.107 30.829 29.700 0.037 0.000 1.170 484 E HN 0.032 nan 8.360 nan 0.000 0.415 485 Y N 0.876 121.275 120.300 0.165 0.000 2.340 485 Y HA 0.657 5.207 4.550 0.000 0.000 0.327 485 Y C 1.261 177.251 175.900 0.150 0.000 1.321 485 Y CA 0.398 58.560 58.100 0.103 0.000 1.433 485 Y CB 1.228 39.764 38.460 0.127 0.000 1.373 485 Y HN 0.721 nan 8.280 nan 0.000 0.538 486 G N 0.141 109.134 108.800 0.321 0.000 2.403 486 G HA2 -0.093 3.867 3.960 0.000 0.000 0.223 486 G HA3 -0.093 3.867 3.960 0.000 0.000 0.223 486 G C -1.581 173.504 174.900 0.308 0.000 1.287 486 G CA -1.028 44.312 45.100 0.400 0.000 0.982 486 G HN 0.565 nan 8.290 nan 0.000 0.471 487 N N 1.643 120.459 118.700 0.195 0.000 2.521 487 N HA 0.183 4.923 4.740 0.000 0.000 0.236 487 N C 1.900 177.448 175.510 0.063 0.000 1.067 487 N CA -0.518 52.613 53.050 0.135 0.000 0.939 487 N CB 0.548 39.096 38.487 0.103 0.000 1.201 487 N HN 0.406 nan 8.380 nan 0.000 0.511 488 M N 2.871 122.491 119.600 0.033 0.000 2.146 488 M HA -0.232 4.248 4.480 0.000 0.000 0.256 488 M C 1.621 177.920 176.300 -0.001 0.000 1.075 488 M CA 1.436 56.731 55.300 -0.009 0.000 1.082 488 M CB -0.567 32.019 32.600 -0.024 0.000 1.355 488 M HN 0.565 nan 8.290 nan 0.000 0.402 489 I N -0.252 120.328 120.570 0.017 0.000 2.333 489 I HA -0.242 3.928 4.170 0.000 0.000 0.246 489 I C 1.838 177.964 176.117 0.015 0.000 1.106 489 I CA 0.983 62.292 61.300 0.014 0.000 1.411 489 I CB -0.462 37.551 38.000 0.021 0.000 1.082 489 I HN 0.188 nan 8.210 nan 0.000 0.420 490 D N 0.904 121.319 120.400 0.025 0.000 2.144 490 D HA -0.141 4.499 4.640 0.000 0.000 0.200 490 D C 2.098 178.407 176.300 0.015 0.000 0.978 490 D CA 1.330 55.344 54.000 0.023 0.000 0.833 490 D CB -0.198 40.623 40.800 0.035 0.000 0.961 490 D HN 0.300 nan 8.370 nan 0.000 0.470 491 M N -0.492 119.115 119.600 0.012 0.000 2.686 491 M HA 0.102 4.582 4.480 0.000 0.000 0.246 491 M C 1.048 177.339 176.300 -0.016 0.000 1.096 491 M CA 0.729 56.026 55.300 -0.004 0.000 1.076 491 M CB 0.070 32.660 32.600 -0.018 0.000 1.504 491 M HN 0.086 nan 8.290 nan 0.000 0.524 492 G N 1.612 110.406 108.800 -0.009 0.000 2.176 492 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 492 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 492 G C -0.168 174.720 174.900 -0.021 0.000 1.024 492 G CA -0.327 44.766 45.100 -0.012 0.000 0.755 492 G HN 0.412 nan 8.290 nan 0.000 0.507 493 I N 1.282 121.837 120.570 -0.025 0.000 2.428 493 I HA 0.614 4.784 4.170 0.000 0.000 0.279 493 I C 0.535 176.638 176.117 -0.024 0.000 1.040 493 I CA -0.852 60.427 61.300 -0.035 0.000 1.171 493 I CB 0.285 38.250 38.000 -0.059 0.000 1.312 493 I HN 0.398 nan 8.210 nan 0.000 0.470 494 L N 3.052 124.265 121.223 -0.017 0.000 2.510 494 L HA 0.850 5.190 4.340 0.000 0.000 0.252 494 L C -1.599 175.267 176.870 -0.007 0.000 1.091 494 L CA -0.827 54.007 54.840 -0.009 0.000 0.888 494 L CB 2.789 44.847 42.059 -0.002 0.000 1.507 494 L HN 0.036 nan 8.230 nan 0.000 0.407 495 D N -0.154 120.244 120.400 -0.003 0.000 2.896 495 D HA 0.431 5.071 4.640 0.000 0.000 0.241 495 D C -2.799 173.501 176.300 0.001 0.000 1.188 495 D CA -1.187 52.812 54.000 -0.002 0.000 0.879 495 D CB 2.580 43.377 40.800 -0.004 0.000 1.553 495 D HN 0.318 nan 8.370 nan 0.000 0.515 496 P HA 0.015 nan 4.420 nan 0.000 0.258 496 P C 0.915 178.216 177.300 0.002 0.000 1.187 496 P CA 0.260 63.364 63.100 0.006 0.000 0.767 496 P CB 0.558 32.265 31.700 0.011 0.000 0.770 497 T N 3.227 117.783 114.554 0.002 0.000 2.624 497 T HA -0.302 4.048 4.350 0.000 0.000 0.266 497 T C 1.637 176.333 174.700 -0.007 0.000 1.050 497 T CA 1.770 63.869 62.100 -0.001 0.000 1.163 497 T CB -0.418 68.450 68.868 0.000 0.000 0.861 497 T HN 0.508 nan 8.240 nan 0.000 0.443 498 K N 0.652 121.048 120.400 -0.006 0.000 2.000 498 K HA -0.210 4.110 4.320 0.000 0.000 0.218 498 K C 2.459 179.048 176.600 -0.019 0.000 1.053 498 K CA 2.320 58.599 56.287 -0.013 0.000 0.946 498 K CB -0.623 31.875 32.500 -0.004 0.000 0.723 498 K HN 0.375 nan 8.250 nan 0.000 0.446 499 V N -0.566 119.342 119.914 -0.010 0.000 2.287 499 V HA -0.250 3.870 4.120 0.000 0.000 0.248 499 V C 1.983 178.072 176.094 -0.008 0.000 1.053 499 V CA 2.559 64.854 62.300 -0.009 0.000 1.027 499 V CB -1.365 30.453 31.823 -0.008 0.000 0.646 499 V HN 0.410 nan 8.190 nan 0.000 0.447 500 T N 0.308 114.858 114.554 -0.008 0.000 2.635 500 T HA -0.257 4.093 4.350 0.000 0.000 0.267 500 T C 1.954 176.646 174.700 -0.013 0.000 1.040 500 T CA 2.564 64.660 62.100 -0.006 0.000 1.156 500 T CB -0.437 68.428 68.868 -0.004 0.000 0.863 500 T HN 0.665 nan 8.240 nan 0.000 0.430 501 R N 0.863 121.348 120.500 -0.025 0.000 2.088 501 R HA -0.143 4.197 4.340 0.000 0.000 0.232 501 R C 2.626 178.883 176.300 -0.071 0.000 1.136 501 R CA 2.049 58.124 56.100 -0.043 0.000 0.926 501 R CB -0.599 29.672 30.300 -0.049 0.000 0.837 501 R HN 0.298 nan 8.270 nan 0.000 0.429 502 S N 0.923 116.567 115.700 -0.094 0.000 2.434 502 S HA -0.338 4.132 4.470 0.000 0.000 0.240 502 S C 2.077 176.630 174.600 -0.079 0.000 1.052 502 S CA 1.720 59.821 58.200 -0.165 0.000 1.198 502 S CB -0.964 62.187 63.200 -0.080 0.000 1.124 502 S HN 0.646 nan 8.310 nan 0.000 0.426 503 A N 2.430 125.264 122.820 0.024 0.000 1.873 503 A HA -0.217 4.103 4.320 0.000 0.000 0.219 503 A C 2.137 179.760 177.584 0.064 0.000 1.269 503 A CA 2.157 54.239 52.037 0.076 0.000 0.671 503 A CB -1.282 17.743 19.000 0.042 0.000 0.842 503 A HN 0.470 nan 8.150 nan 0.000 0.460 504 L N -0.265 120.970 121.223 0.021 0.000 2.043 504 L HA -0.266 4.074 4.340 0.000 0.000 0.212 504 L C 2.503 179.380 176.870 0.011 0.000 1.075 504 L CA 2.766 57.615 54.840 0.015 0.000 0.752 504 L CB -1.235 40.824 42.059 0.000 0.000 0.891 504 L HN 0.636 nan 8.230 nan 0.000 0.432 505 Q N -1.499 118.281 119.800 -0.034 0.000 2.079 505 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 505 Q C 2.100 178.115 176.000 0.025 0.000 0.974 505 Q CA 1.541 57.309 55.803 -0.059 0.000 0.840 505 Q CB -0.256 28.377 28.738 -0.175 0.000 0.898 505 Q HN 0.455 nan 8.270 nan 0.000 0.430 506 Y N 0.709 121.008 120.300 -0.002 0.000 2.181 506 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 506 Y C 2.444 178.343 175.900 -0.002 0.000 1.146 506 Y CA 0.768 58.867 58.100 -0.002 0.000 1.164 506 Y CB -0.918 37.539 38.460 -0.004 0.000 0.982 506 Y HN 0.134 nan 8.280 nan 0.000 0.515 507 A N 0.015 122.937 122.820 0.170 0.000 1.883 507 A HA -0.189 4.131 4.320 0.000 0.000 0.217 507 A C 2.538 180.164 177.584 0.070 0.000 1.186 507 A CA 2.309 54.400 52.037 0.090 0.000 0.624 507 A CB -1.333 17.703 19.000 0.060 0.000 0.822 507 A HN 0.399 nan 8.150 nan 0.000 0.444 508 A N -0.680 122.177 122.820 0.062 0.000 1.883 508 A HA -0.146 4.174 4.320 0.000 0.000 0.217 508 A C 2.461 180.076 177.584 0.051 0.000 1.186 508 A CA 2.418 54.481 52.037 0.043 0.000 0.624 508 A CB -1.192 17.825 19.000 0.028 0.000 0.822 508 A HN 0.698 nan 8.150 nan 0.000 0.444 509 S N -0.733 115.015 115.700 0.080 0.000 2.414 509 S HA -0.220 4.250 4.470 0.000 0.000 0.225 509 S C 1.985 176.622 174.600 0.061 0.000 1.041 509 S CA 2.384 60.637 58.200 0.087 0.000 1.114 509 S CB -1.001 62.300 63.200 0.167 0.000 1.064 509 S HN 0.888 nan 8.310 nan 0.000 0.420 510 V N 2.283 122.234 119.914 0.061 0.000 2.324 510 V HA -0.171 3.949 4.120 0.000 0.000 0.250 510 V C 2.614 178.722 176.094 0.023 0.000 1.060 510 V CA 2.571 64.889 62.300 0.030 0.000 1.042 510 V CB -1.519 30.313 31.823 0.015 0.000 0.650 510 V HN 0.693 nan 8.190 nan 0.000 0.450 511 A N 0.201 123.037 122.820 0.027 0.000 1.852 511 A HA -0.164 4.156 4.320 0.000 0.000 0.217 511 A C 2.487 180.080 177.584 0.015 0.000 1.215 511 A CA 2.535 54.583 52.037 0.019 0.000 0.641 511 A CB -1.805 17.207 19.000 0.020 0.000 0.838 511 A HN 0.776 nan 8.150 nan 0.000 0.450 512 G N -0.669 108.142 108.800 0.018 0.000 2.469 512 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 512 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 512 G C 1.441 176.348 174.900 0.012 0.000 1.150 512 G CA 1.331 46.440 45.100 0.014 0.000 0.763 512 G HN 0.390 nan 8.290 nan 0.000 0.561 513 L N 0.259 121.491 121.223 0.015 0.000 2.034 513 L HA -0.140 4.200 4.340 0.000 0.000 0.217 513 L C 3.036 179.909 176.870 0.005 0.000 1.077 513 L CA 1.847 56.694 54.840 0.011 0.000 0.769 513 L CB -0.419 41.648 42.059 0.014 0.000 0.890 513 L HN 0.291 nan 8.230 nan 0.000 0.435 514 M N -1.745 117.857 119.600 0.004 0.000 2.081 514 M HA -0.193 4.287 4.480 0.000 0.000 0.261 514 M C 2.191 178.490 176.300 -0.002 0.000 1.075 514 M CA 1.669 56.968 55.300 -0.001 0.000 1.133 514 M CB -0.412 32.188 32.600 -0.000 0.000 1.330 514 M HN 0.143 nan 8.290 nan 0.000 0.414 515 I N 0.452 121.023 120.570 0.002 0.000 2.597 515 I HA -0.278 3.892 4.170 0.000 0.000 0.262 515 I C 1.800 177.919 176.117 0.003 0.000 1.194 515 I CA 1.562 62.863 61.300 0.002 0.000 1.437 515 I CB -0.778 37.225 38.000 0.005 0.000 1.096 515 I HN 0.484 nan 8.210 nan 0.000 0.451 516 T N -4.560 109.996 114.554 0.003 0.000 3.085 516 T HA 0.141 4.491 4.350 0.000 0.000 0.264 516 T C 0.641 175.342 174.700 0.001 0.000 1.019 516 T CA -0.268 61.834 62.100 0.004 0.000 0.910 516 T CB -0.190 68.682 68.868 0.006 0.000 1.059 516 T HN -0.025 nan 8.240 nan 0.000 0.542 517 T N 2.871 117.422 114.554 -0.005 0.000 2.794 517 T HA 0.282 4.632 4.350 0.000 0.000 0.296 517 T C 0.572 175.261 174.700 -0.017 0.000 0.949 517 T CA -0.396 61.694 62.100 -0.015 0.000 1.101 517 T CB 1.309 70.164 68.868 -0.022 0.000 0.905 517 T HN 0.114 nan 8.240 nan 0.000 0.516 518 E N 0.556 120.744 120.200 -0.019 0.000 2.511 518 E HA 0.199 4.549 4.350 0.000 0.000 0.209 518 E C 0.086 176.650 176.600 -0.059 0.000 0.986 518 E CA 0.045 56.445 56.400 0.000 0.000 0.974 518 E CB 0.742 30.468 29.700 0.043 0.000 1.030 518 E HN 0.544 nan 8.360 nan 0.000 0.490 519 C N 0.263 119.478 119.300 -0.143 0.000 3.170 519 C HA 0.672 5.132 4.460 0.000 0.000 0.319 519 C C -1.558 173.301 174.990 -0.219 0.000 1.260 519 C CA -0.541 58.283 59.018 -0.324 0.000 1.374 519 C CB 0.971 28.440 27.740 -0.452 0.000 1.739 519 C HN 0.140 nan 8.230 nan 0.000 0.479 520 M N 4.296 123.753 119.600 -0.238 0.000 2.224 520 M HA 0.491 4.971 4.480 0.000 0.000 0.281 520 M C -1.172 175.218 176.300 0.150 0.000 1.025 520 M CA -0.392 54.896 55.300 -0.019 0.000 0.954 520 M CB 1.943 34.546 32.600 0.005 0.000 1.639 520 M HN 0.349 nan 8.290 nan 0.000 0.461 521 V N 1.321 121.303 119.914 0.114 0.000 2.667 521 V HA 0.917 5.037 4.120 0.000 0.000 0.308 521 V C -0.116 175.992 176.094 0.023 0.000 1.048 521 V CA -0.356 61.992 62.300 0.080 0.000 0.928 521 V CB 2.092 33.917 31.823 0.005 0.000 1.004 521 V HN 0.945 nan 8.190 nan 0.000 0.444 522 T N 1.208 115.720 114.554 -0.069 0.000 2.722 522 T HA 0.258 4.608 4.350 0.000 0.000 0.314 522 T C -1.743 172.856 174.700 -0.168 0.000 1.675 522 T CA -0.627 61.371 62.100 -0.171 0.000 1.003 522 T CB 1.759 70.402 68.868 -0.375 0.000 1.602 522 T HN 0.647 nan 8.240 nan 0.000 0.496 523 D N 1.239 121.548 120.400 -0.152 0.000 2.371 523 D HA 0.384 5.024 4.640 0.000 0.000 0.242 523 D C 0.220 176.435 176.300 -0.141 0.000 1.218 523 D CA -0.080 53.852 54.000 -0.114 0.000 0.945 523 D CB 0.445 41.193 40.800 -0.086 0.000 1.137 523 D HN 0.426 nan 8.370 nan 0.000 0.464 524 L N 1.875 123.044 121.223 -0.090 0.000 2.350 524 L HA 0.277 4.617 4.340 0.000 0.000 0.275 524 L C -1.236 175.590 176.870 -0.072 0.000 1.099 524 L CA -1.505 53.288 54.840 -0.079 0.000 0.808 524 L CB 0.399 42.434 42.059 -0.040 0.000 1.149 524 L HN 0.305 nan 8.230 nan 0.000 0.442 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 525 P CB 0.000 31.677 31.700 -0.038 0.000 0.726