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 1xck_1_A 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.745 124.565 122.820 0.001 0.000 2.546 3 A HA 0.503 4.823 4.320 0.000 0.000 0.243 3 A C 0.330 177.916 177.584 0.003 0.000 1.063 3 A CA 0.483 52.524 52.037 0.007 0.000 0.757 3 A CB -0.136 18.870 19.000 0.011 0.000 0.991 3 A HN 0.615 nan 8.150 nan 0.000 0.503 4 K N 1.185 121.591 120.400 0.011 0.000 2.211 4 K HA 0.461 4.781 4.320 0.000 0.000 0.237 4 K C -1.054 175.566 176.600 0.033 0.000 1.002 4 K CA -0.686 55.604 56.287 0.005 0.000 0.885 4 K CB 1.255 33.757 32.500 0.004 0.000 1.136 4 K HN 0.719 nan 8.250 nan 0.000 0.448 5 D N 0.883 121.310 120.400 0.045 0.000 2.425 5 D HA 0.315 4.955 4.640 0.000 0.000 0.240 5 D C -1.322 175.114 176.300 0.226 0.000 1.080 5 D CA -0.549 53.537 54.000 0.143 0.000 0.836 5 D CB 1.126 42.033 40.800 0.179 0.000 1.125 5 D HN 0.048 nan 8.370 nan 0.000 0.525 6 V N 4.414 124.418 119.914 0.150 0.000 2.459 6 V HA 0.477 4.597 4.120 0.000 0.000 0.295 6 V C 0.260 176.269 176.094 -0.142 0.000 1.029 6 V CA -0.737 61.567 62.300 0.005 0.000 0.874 6 V CB 1.702 33.478 31.823 -0.078 0.000 0.985 6 V HN 0.365 nan 8.190 nan 0.000 0.438 7 K N 3.561 123.756 120.400 -0.342 0.000 2.318 7 K HA 0.744 5.064 4.320 0.000 0.000 0.249 7 K C -1.515 174.734 176.600 -0.585 0.000 0.942 7 K CA -0.485 55.541 56.287 -0.434 0.000 0.808 7 K CB 2.414 34.482 32.500 -0.721 0.000 1.189 7 K HN 0.451 nan 8.250 nan 0.000 0.428 8 F N -0.292 119.604 119.950 -0.091 0.000 2.618 8 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 8 F C 1.398 177.163 175.800 -0.057 0.000 1.061 8 F CA -0.093 57.876 58.000 -0.051 0.000 0.974 8 F CB 1.224 40.205 39.000 -0.032 0.000 1.310 8 F HN 0.809 nan 8.300 nan 0.000 0.491 9 G N 1.353 110.262 108.800 0.182 0.000 2.627 9 G HA2 -0.464 3.496 3.960 0.000 0.000 0.400 9 G HA3 -0.464 3.496 3.960 0.000 0.000 0.400 9 G C 1.319 176.237 174.900 0.031 0.000 1.334 9 G CA 1.008 46.160 45.100 0.086 0.000 0.960 9 G HN 0.831 nan 8.290 nan 0.000 0.533 10 N N 0.536 119.247 118.700 0.020 0.000 2.091 10 N HA -0.205 4.535 4.740 0.000 0.000 0.193 10 N C 1.883 177.379 175.510 -0.024 0.000 1.021 10 N CA 2.415 55.465 53.050 -0.001 0.000 0.862 10 N CB -0.377 38.110 38.487 -0.000 0.000 1.018 10 N HN 0.588 nan 8.380 nan 0.000 0.429 11 D N 0.143 120.524 120.400 -0.032 0.000 2.149 11 D HA -0.074 4.566 4.640 0.000 0.000 0.198 11 D C 1.805 178.019 176.300 -0.143 0.000 0.990 11 D CA 1.488 55.441 54.000 -0.078 0.000 0.839 11 D CB -0.261 40.493 40.800 -0.077 0.000 0.948 11 D HN 0.393 nan 8.370 nan 0.000 0.460 12 A N 0.294 123.028 122.820 -0.143 0.000 1.872 12 A HA -0.090 4.230 4.320 0.000 0.000 0.214 12 A C 2.334 179.870 177.584 -0.079 0.000 1.187 12 A CA 1.262 53.191 52.037 -0.179 0.000 0.614 12 A CB -0.469 18.448 19.000 -0.139 0.000 0.826 12 A HN 0.181 nan 8.150 nan 0.000 0.442 13 R N -0.206 120.270 120.500 -0.040 0.000 2.105 13 R HA -0.138 4.202 4.340 0.000 0.000 0.239 13 R C 2.140 178.433 176.300 -0.012 0.000 1.135 13 R CA 1.709 57.801 56.100 -0.014 0.000 0.967 13 R CB -0.725 29.573 30.300 -0.004 0.000 0.861 13 R HN 0.597 nan 8.270 nan 0.000 0.442 14 V N -0.556 119.344 119.914 -0.023 0.000 2.407 14 V HA -0.179 3.941 4.120 0.000 0.000 0.248 14 V C 1.953 178.042 176.094 -0.008 0.000 1.055 14 V CA 1.422 63.714 62.300 -0.015 0.000 1.049 14 V CB -0.420 31.391 31.823 -0.020 0.000 0.662 14 V HN 0.083 nan 8.190 nan 0.000 0.455 15 K N 0.126 120.514 120.400 -0.020 0.000 2.026 15 K HA -0.052 4.268 4.320 0.000 0.000 0.208 15 K C 2.243 178.873 176.600 0.049 0.000 1.048 15 K CA 2.158 58.455 56.287 0.018 0.000 0.929 15 K CB -0.549 31.959 32.500 0.012 0.000 0.713 15 K HN 0.535 nan 8.250 nan 0.000 0.439 16 M N 0.271 119.897 119.600 0.043 0.000 2.067 16 M HA -0.199 4.281 4.480 0.000 0.000 0.260 16 M C 2.290 178.608 176.300 0.029 0.000 1.069 16 M CA 1.222 56.549 55.300 0.046 0.000 1.117 16 M CB -0.459 32.164 32.600 0.038 0.000 1.334 16 M HN 0.038 nan 8.290 nan 0.000 0.407 17 L N 0.735 121.969 121.223 0.019 0.000 1.990 17 L HA -0.241 4.099 4.340 0.000 0.000 0.213 17 L C 2.491 179.370 176.870 0.014 0.000 1.072 17 L CA 2.065 56.913 54.840 0.014 0.000 0.755 17 L CB -0.796 41.269 42.059 0.009 0.000 0.889 17 L HN 0.191 nan 8.230 nan 0.000 0.432 18 R N -0.333 120.176 120.500 0.015 0.000 2.119 18 R HA -0.151 4.189 4.340 0.000 0.000 0.246 18 R C 2.151 178.462 176.300 0.018 0.000 1.146 18 R CA 1.924 58.033 56.100 0.015 0.000 0.962 18 R CB -1.229 29.082 30.300 0.018 0.000 0.863 18 R HN 0.529 nan 8.270 nan 0.000 0.442 19 G N -0.427 108.387 108.800 0.025 0.000 2.402 19 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 19 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 19 G C 1.412 176.320 174.900 0.014 0.000 1.162 19 G CA 0.787 45.900 45.100 0.022 0.000 0.777 19 G HN 0.372 nan 8.290 nan 0.000 0.539 20 V N 0.107 120.030 119.914 0.014 0.000 2.809 20 V HA -0.056 4.064 4.120 0.000 0.000 0.256 20 V C 2.086 178.184 176.094 0.007 0.000 1.080 20 V CA 2.026 64.332 62.300 0.010 0.000 1.102 20 V CB -0.476 31.354 31.823 0.011 0.000 0.705 20 V HN 0.206 nan 8.190 nan 0.000 0.475 21 N N 0.828 119.533 118.700 0.008 0.000 2.188 21 N HA -0.079 4.661 4.740 0.000 0.000 0.184 21 N C 1.805 177.317 175.510 0.004 0.000 1.018 21 N CA 1.756 54.810 53.050 0.006 0.000 0.858 21 N CB -0.298 38.193 38.487 0.006 0.000 0.989 21 N HN 0.514 nan 8.380 nan 0.000 0.426 22 V N 1.659 121.575 119.914 0.004 0.000 2.261 22 V HA -0.186 3.934 4.120 0.000 0.000 0.246 22 V C 2.436 178.529 176.094 -0.001 0.000 1.047 22 V CA 1.084 63.385 62.300 0.001 0.000 1.015 22 V CB -0.608 31.216 31.823 0.002 0.000 0.642 22 V HN 0.182 nan 8.190 nan 0.000 0.446 23 L N 1.050 122.272 121.223 -0.001 0.000 1.989 23 L HA -0.142 4.198 4.340 0.000 0.000 0.211 23 L C 2.451 179.319 176.870 -0.004 0.000 1.071 23 L CA 2.617 57.455 54.840 -0.004 0.000 0.749 23 L CB -1.056 41.001 42.059 -0.004 0.000 0.890 23 L HN 0.219 nan 8.230 nan 0.000 0.431 24 A N -0.821 121.998 122.820 -0.001 0.000 1.877 24 A HA -0.223 4.097 4.320 0.000 0.000 0.216 24 A C 2.001 179.584 177.584 -0.001 0.000 1.186 24 A CA 1.903 53.940 52.037 -0.000 0.000 0.620 24 A CB -0.965 18.037 19.000 0.003 0.000 0.822 24 A HN 0.580 nan 8.150 nan 0.000 0.443 25 D N 0.049 120.448 120.400 -0.000 0.000 2.144 25 D HA -0.038 4.602 4.640 0.000 0.000 0.199 25 D C 2.155 178.453 176.300 -0.003 0.000 0.984 25 D CA 1.465 55.464 54.000 -0.001 0.000 0.834 25 D CB -0.379 40.420 40.800 -0.000 0.000 0.955 25 D HN 0.444 nan 8.370 nan 0.000 0.465 26 A N 0.322 123.140 122.820 -0.004 0.000 1.929 26 A HA -0.071 4.249 4.320 0.000 0.000 0.216 26 A C 2.467 180.047 177.584 -0.007 0.000 1.176 26 A CA 0.887 52.920 52.037 -0.006 0.000 0.628 26 A CB -0.479 18.516 19.000 -0.007 0.000 0.816 26 A HN 0.144 nan 8.150 nan 0.000 0.444 27 V N 1.109 121.019 119.914 -0.007 0.000 2.407 27 V HA -0.204 3.916 4.120 0.000 0.000 0.245 27 V C 2.492 178.582 176.094 -0.006 0.000 1.041 27 V CA 2.089 64.385 62.300 -0.008 0.000 1.040 27 V CB -0.567 31.250 31.823 -0.009 0.000 0.671 27 V HN 0.841 nan 8.190 nan 0.000 0.455 28 K N 1.416 121.814 120.400 -0.004 0.000 2.360 28 K HA -0.112 4.208 4.320 0.000 0.000 0.201 28 K C 1.824 178.423 176.600 -0.002 0.000 1.046 28 K CA 1.718 58.003 56.287 -0.002 0.000 0.945 28 K CB -0.703 31.797 32.500 -0.000 0.000 0.750 28 K HN 0.472 nan 8.250 nan 0.000 0.464 29 V N 0.141 120.053 119.914 -0.003 0.000 2.594 29 V HA -0.209 3.911 4.120 0.000 0.000 0.253 29 V C 2.435 178.527 176.094 -0.003 0.000 1.069 29 V CA 1.929 64.228 62.300 -0.002 0.000 1.082 29 V CB -1.273 30.548 31.823 -0.003 0.000 0.680 29 V HN 0.577 nan 8.190 nan 0.000 0.469 30 T N -1.666 112.885 114.554 -0.005 0.000 2.985 30 T HA 0.093 4.443 4.350 0.000 0.000 0.266 30 T C 0.830 175.526 174.700 -0.006 0.000 1.076 30 T CA 0.294 62.390 62.100 -0.006 0.000 1.135 30 T CB -0.508 68.355 68.868 -0.009 0.000 0.890 30 T HN 0.391 nan 8.240 nan 0.000 0.480 31 L N 2.615 123.835 121.223 -0.005 0.000 2.593 31 L HA 0.399 4.739 4.340 0.000 0.000 0.287 31 L C 0.900 177.769 176.870 -0.002 0.000 1.243 31 L CA 1.872 56.710 54.840 -0.004 0.000 0.890 31 L CB -0.796 41.263 42.059 -0.001 0.000 1.134 31 L HN 0.846 nan 8.230 nan 0.000 0.502 32 G N 3.803 112.600 108.800 -0.005 0.000 2.707 32 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 32 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 32 G C -2.071 172.821 174.900 -0.012 0.000 1.315 32 G CA -0.273 44.823 45.100 -0.006 0.000 0.832 32 G HN 0.632 nan 8.290 nan 0.000 0.573 33 P HA 0.095 nan 4.420 nan 0.000 0.231 33 P C 0.812 178.101 177.300 -0.018 0.000 1.168 33 P CA 0.888 63.973 63.100 -0.025 0.000 0.779 33 P CB 0.227 31.902 31.700 -0.041 0.000 0.844 34 K N 0.650 121.043 120.400 -0.011 0.000 2.570 34 K HA 0.260 4.580 4.320 0.000 0.000 0.210 34 K C 1.045 177.644 176.600 -0.003 0.000 1.048 34 K CA -0.212 56.071 56.287 -0.005 0.000 1.167 34 K CB 0.103 32.604 32.500 0.002 0.000 0.892 34 K HN 0.057 nan 8.250 nan 0.000 0.480 35 G N 1.529 110.326 108.800 -0.005 0.000 2.484 35 G HA2 0.039 3.999 3.960 0.000 0.000 0.235 35 G HA3 0.039 3.999 3.960 0.000 0.000 0.235 35 G C 0.232 175.130 174.900 -0.004 0.000 1.282 35 G CA -0.349 44.749 45.100 -0.004 0.000 0.857 35 G HN 0.086 nan 8.290 nan 0.000 0.571 36 R N 0.663 121.161 120.500 -0.004 0.000 2.549 36 R HA 0.227 4.567 4.340 0.000 0.000 0.259 36 R C 0.005 176.302 176.300 -0.005 0.000 1.095 36 R CA -0.740 55.358 56.100 -0.004 0.000 1.148 36 R CB 0.303 30.601 30.300 -0.002 0.000 1.181 36 R HN 0.644 nan 8.270 nan 0.000 0.571 37 N N -0.932 117.765 118.700 -0.005 0.000 2.498 37 N HA 0.328 5.068 4.740 0.000 0.000 0.287 37 N C -1.035 174.472 175.510 -0.006 0.000 1.097 37 N CA -0.471 52.576 53.050 -0.005 0.000 0.973 37 N CB 1.545 40.029 38.487 -0.005 0.000 1.153 37 N HN 0.070 nan 8.380 nan 0.000 0.472 38 V N 2.172 122.083 119.914 -0.007 0.000 2.495 38 V HA 0.327 4.447 4.120 0.000 0.000 0.298 38 V C -0.364 175.725 176.094 -0.007 0.000 1.031 38 V CA -0.801 61.495 62.300 -0.007 0.000 0.871 38 V CB 1.789 33.606 31.823 -0.009 0.000 0.988 38 V HN 0.338 nan 8.190 nan 0.000 0.432 39 V N 6.506 126.415 119.914 -0.007 0.000 2.364 39 V HA 0.415 4.535 4.120 0.000 0.000 0.272 39 V C -0.095 175.993 176.094 -0.010 0.000 1.036 39 V CA -0.378 61.918 62.300 -0.007 0.000 0.880 39 V CB 1.229 33.048 31.823 -0.006 0.000 0.991 39 V HN 0.599 nan 8.190 nan 0.000 0.460 40 L N 4.025 125.242 121.223 -0.010 0.000 2.280 40 L HA 0.482 4.822 4.340 0.000 0.000 0.287 40 L C -0.116 176.745 176.870 -0.015 0.000 1.023 40 L CA -0.523 54.309 54.840 -0.014 0.000 0.819 40 L CB 1.484 43.535 42.059 -0.014 0.000 1.212 40 L HN 0.546 nan 8.230 nan 0.000 0.420 41 D N 3.500 123.888 120.400 -0.020 0.000 2.350 41 D HA 0.207 4.847 4.640 0.000 0.000 0.249 41 D C -0.567 175.712 176.300 -0.035 0.000 1.119 41 D CA 0.166 54.151 54.000 -0.025 0.000 0.886 41 D CB 0.923 41.704 40.800 -0.031 0.000 1.195 41 D HN 0.321 nan 8.370 nan 0.000 0.437 42 K N 1.236 121.616 120.400 -0.033 0.000 2.292 42 K HA 0.223 4.543 4.320 0.000 0.000 0.257 42 K C 1.183 177.725 176.600 -0.097 0.000 0.940 42 K CA -0.576 55.683 56.287 -0.046 0.000 0.811 42 K CB 1.666 34.169 32.500 0.006 0.000 1.120 42 K HN 0.381 nan 8.250 nan 0.000 0.428 43 S N 1.861 117.429 115.700 -0.219 0.000 2.402 43 S HA -0.131 4.339 4.470 0.000 0.000 0.233 43 S C 0.444 174.819 174.600 -0.375 0.000 1.030 43 S CA 0.998 58.966 58.200 -0.386 0.000 1.003 43 S CB -0.336 62.466 63.200 -0.664 0.000 0.813 43 S HN 0.381 nan 8.310 nan 0.000 0.477 44 F N 2.665 122.611 119.950 -0.006 0.000 2.411 44 F HA 0.676 5.203 4.527 0.000 0.000 0.352 44 F C 1.292 177.089 175.800 -0.005 0.000 1.123 44 F CA -0.300 57.697 58.000 -0.005 0.000 1.044 44 F CB 0.897 39.894 39.000 -0.005 0.000 1.135 44 F HN 0.461 nan 8.300 nan 0.000 0.461 45 G N 1.619 110.533 108.800 0.190 0.000 2.512 45 G HA2 0.139 4.099 3.960 0.000 0.000 0.240 45 G HA3 0.139 4.099 3.960 0.000 0.000 0.240 45 G C -0.551 174.384 174.900 0.059 0.000 1.246 45 G CA -0.500 44.661 45.100 0.102 0.000 0.919 45 G HN 1.071 nan 8.290 nan 0.000 0.577 46 A N 0.993 123.838 122.820 0.043 0.000 2.302 46 A HA 0.809 5.129 4.320 0.000 0.000 0.285 46 A C -1.504 176.092 177.584 0.020 0.000 1.105 46 A CA -0.310 51.742 52.037 0.025 0.000 0.816 46 A CB 0.221 19.232 19.000 0.019 0.000 1.067 46 A HN 0.692 nan 8.150 nan 0.000 0.489 47 P HA 0.262 nan 4.420 nan 0.000 0.271 47 P C -0.347 176.956 177.300 0.005 0.000 1.244 47 P CA 0.049 63.151 63.100 0.004 0.000 0.793 47 P CB 0.424 32.123 31.700 -0.001 0.000 0.984 48 T N 1.507 116.061 114.554 0.001 0.000 2.767 48 T HA 0.501 4.851 4.350 0.000 0.000 0.284 48 T C 0.170 174.869 174.700 -0.002 0.000 0.973 48 T CA -0.267 61.833 62.100 0.001 0.000 0.996 48 T CB 0.015 68.883 68.868 -0.000 0.000 0.927 48 T HN 0.159 nan 8.240 nan 0.000 0.456 49 I N 2.762 123.331 120.570 -0.002 0.000 2.336 49 I HA 0.539 4.709 4.170 0.000 0.000 0.292 49 I C 0.487 176.601 176.117 -0.004 0.000 0.991 49 I CA -0.464 60.834 61.300 -0.003 0.000 1.227 49 I CB 1.759 39.758 38.000 -0.002 0.000 1.366 49 I HN 0.507 nan 8.210 nan 0.000 0.466 50 T N 4.413 118.963 114.554 -0.006 0.000 2.868 50 T HA 0.397 4.747 4.350 0.000 0.000 0.306 50 T C -0.231 174.464 174.700 -0.008 0.000 1.224 50 T CA -0.600 61.495 62.100 -0.007 0.000 1.012 50 T CB 1.707 70.570 68.868 -0.009 0.000 1.221 50 T HN 0.677 nan 8.240 nan 0.000 0.499 51 K N 1.269 121.664 120.400 -0.009 0.000 2.506 51 K HA 0.207 4.527 4.320 0.000 0.000 0.204 51 K C -0.791 175.802 176.600 -0.012 0.000 1.045 51 K CA -0.316 55.965 56.287 -0.010 0.000 1.074 51 K CB 0.575 33.070 32.500 -0.009 0.000 0.842 51 K HN 0.420 nan 8.250 nan 0.000 0.514 52 D N 0.335 120.727 120.400 -0.013 0.000 2.380 52 D HA 0.115 4.755 4.640 0.000 0.000 0.230 52 D C 1.206 177.496 176.300 -0.017 0.000 1.154 52 D CA -0.152 53.839 54.000 -0.016 0.000 0.859 52 D CB 1.261 42.051 40.800 -0.016 0.000 1.045 52 D HN 0.206 nan 8.370 nan 0.000 0.495 53 G N 2.512 111.301 108.800 -0.017 0.000 2.475 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 53 G C 1.505 176.392 174.900 -0.021 0.000 1.125 53 G CA 0.780 45.869 45.100 -0.018 0.000 0.755 53 G HN 0.486 nan 8.290 nan 0.000 0.565 54 V N 0.948 120.847 119.914 -0.025 0.000 2.358 54 V HA -0.174 3.946 4.120 0.000 0.000 0.246 54 V C 3.087 179.165 176.094 -0.026 0.000 1.047 54 V CA 2.171 64.453 62.300 -0.030 0.000 1.035 54 V CB -0.467 31.335 31.823 -0.035 0.000 0.658 54 V HN 0.372 nan 8.190 nan 0.000 0.452 55 S N -0.021 115.665 115.700 -0.023 0.000 2.356 55 S HA -0.163 4.307 4.470 0.000 0.000 0.223 55 S C 2.047 176.635 174.600 -0.020 0.000 1.032 55 S CA 1.520 59.707 58.200 -0.021 0.000 1.005 55 S CB -0.255 62.934 63.200 -0.017 0.000 0.867 55 S HN 0.382 nan 8.310 nan 0.000 0.449 56 V N 2.249 122.152 119.914 -0.019 0.000 2.287 56 V HA -0.231 3.889 4.120 0.000 0.000 0.248 56 V C 2.700 178.782 176.094 -0.019 0.000 1.053 56 V CA 1.774 64.064 62.300 -0.017 0.000 1.027 56 V CB -1.314 30.500 31.823 -0.015 0.000 0.646 56 V HN 0.547 nan 8.190 nan 0.000 0.447 57 A N -0.440 122.367 122.820 -0.021 0.000 1.908 57 A HA -0.273 4.047 4.320 0.000 0.000 0.218 57 A C 2.406 179.975 177.584 -0.025 0.000 1.181 57 A CA 2.031 54.055 52.037 -0.022 0.000 0.627 57 A CB -0.622 18.363 19.000 -0.025 0.000 0.818 57 A HN 0.456 nan 8.150 nan 0.000 0.445 58 R N -0.557 119.926 120.500 -0.027 0.000 2.103 58 R HA -0.150 4.190 4.340 0.000 0.000 0.242 58 R C 1.621 177.904 176.300 -0.029 0.000 1.142 58 R CA 1.571 57.654 56.100 -0.030 0.000 0.960 58 R CB -0.165 30.117 30.300 -0.030 0.000 0.858 58 R HN 0.507 nan 8.270 nan 0.000 0.439 59 E N 0.141 120.326 120.200 -0.026 0.000 2.427 59 E HA -0.040 4.310 4.350 0.000 0.000 0.196 59 E C 0.322 176.907 176.600 -0.024 0.000 1.028 59 E CA 0.294 56.679 56.400 -0.026 0.000 0.864 59 E CB 0.140 29.826 29.700 -0.024 0.000 0.813 59 E HN 0.218 nan 8.360 nan 0.000 0.514 60 I N 2.046 122.603 120.570 -0.022 0.000 2.436 60 I HA 0.121 4.291 4.170 0.000 0.000 0.289 60 I C 0.353 176.457 176.117 -0.021 0.000 1.083 60 I CA 0.251 61.539 61.300 -0.020 0.000 1.372 60 I CB 0.106 38.096 38.000 -0.016 0.000 1.408 60 I HN -0.063 nan 8.210 nan 0.000 0.516 61 E N 7.110 127.297 120.200 -0.021 0.000 2.291 61 E HA 0.475 4.825 4.350 0.000 0.000 0.276 61 E C -1.654 174.935 176.600 -0.019 0.000 0.896 61 E CA -0.593 55.794 56.400 -0.022 0.000 0.774 61 E CB 1.946 31.630 29.700 -0.026 0.000 1.227 61 E HN 0.440 nan 8.360 nan 0.000 0.413 62 L N 3.498 124.711 121.223 -0.017 0.000 2.334 62 L HA 0.370 4.710 4.340 0.000 0.000 0.275 62 L C 1.512 178.373 176.870 -0.015 0.000 1.036 62 L CA -0.409 54.424 54.840 -0.011 0.000 0.807 62 L CB 1.476 43.534 42.059 -0.002 0.000 1.231 62 L HN 0.746 nan 8.230 nan 0.000 0.438 63 E N 0.966 121.160 120.200 -0.011 0.000 2.072 63 E HA -0.173 4.177 4.350 0.000 0.000 0.191 63 E C 0.533 177.126 176.600 -0.011 0.000 0.985 63 E CA 0.505 56.897 56.400 -0.013 0.000 0.801 63 E CB 0.273 29.968 29.700 -0.008 0.000 0.750 63 E HN 0.673 nan 8.360 nan 0.000 0.452 64 D N 0.641 121.045 120.400 0.007 0.000 2.401 64 D HA -0.062 4.578 4.640 0.000 0.000 0.254 64 D C 0.674 176.971 176.300 -0.005 0.000 1.192 64 D CA 0.010 54.027 54.000 0.028 0.000 0.885 64 D CB 0.988 41.828 40.800 0.068 0.000 1.147 64 D HN 0.001 nan 8.370 nan 0.000 0.478 65 K N 3.623 123.978 120.400 -0.075 0.000 2.063 65 K HA -0.170 4.150 4.320 0.000 0.000 0.208 65 K C 1.928 178.378 176.600 -0.250 0.000 1.048 65 K CA 1.240 57.398 56.287 -0.216 0.000 0.928 65 K CB -0.431 31.839 32.500 -0.382 0.000 0.713 65 K HN 0.501 nan 8.250 nan 0.000 0.442 66 F N 1.690 121.627 119.950 -0.023 0.000 2.084 66 F HA -0.086 4.441 4.527 0.000 0.000 0.296 66 F C 2.449 178.236 175.800 -0.021 0.000 1.111 66 F CA 1.159 59.143 58.000 -0.026 0.000 1.224 66 F CB -0.565 38.418 39.000 -0.028 0.000 0.991 66 F HN 0.119 nan 8.300 nan 0.000 0.471 67 E N -0.032 120.270 120.200 0.170 0.000 2.118 67 E HA -0.283 4.067 4.350 0.000 0.000 0.195 67 E C 1.835 178.461 176.600 0.043 0.000 0.992 67 E CA 1.444 57.896 56.400 0.088 0.000 0.804 67 E CB -0.394 29.345 29.700 0.064 0.000 0.741 67 E HN 0.338 nan 8.360 nan 0.000 0.458 68 N N 0.453 119.162 118.700 0.016 0.000 2.166 68 N HA -0.139 4.601 4.740 0.000 0.000 0.186 68 N C 1.723 177.225 175.510 -0.014 0.000 1.019 68 N CA 1.104 54.147 53.050 -0.010 0.000 0.856 68 N CB 0.023 38.489 38.487 -0.035 0.000 0.993 68 N HN 0.073 nan 8.380 nan 0.000 0.426 69 M N -0.801 118.790 119.600 -0.015 0.000 2.159 69 M HA -0.019 4.461 4.480 0.000 0.000 0.263 69 M C 2.115 178.420 176.300 0.010 0.000 1.063 69 M CA 1.591 56.884 55.300 -0.012 0.000 1.110 69 M CB -0.418 32.175 32.600 -0.012 0.000 1.374 69 M HN 0.327 nan 8.290 nan 0.000 0.411 70 G N -0.215 108.602 108.800 0.028 0.000 2.421 70 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 70 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 70 G C 1.612 176.520 174.900 0.013 0.000 1.171 70 G CA 0.931 46.047 45.100 0.026 0.000 0.775 70 G HN 0.534 nan 8.290 nan 0.000 0.543 71 A N 0.069 122.894 122.820 0.008 0.000 1.877 71 A HA -0.061 4.259 4.320 0.000 0.000 0.216 71 A C 2.406 179.986 177.584 -0.007 0.000 1.186 71 A CA 1.963 54.000 52.037 0.000 0.000 0.620 71 A CB -0.394 18.605 19.000 -0.003 0.000 0.822 71 A HN 0.292 nan 8.150 nan 0.000 0.443 72 Q N -0.532 119.262 119.800 -0.010 0.000 2.170 72 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 72 Q C 2.122 178.115 176.000 -0.013 0.000 0.976 72 Q CA 1.492 57.285 55.803 -0.016 0.000 0.858 72 Q CB -0.562 28.163 28.738 -0.021 0.000 0.907 72 Q HN 0.779 nan 8.270 nan 0.000 0.433 73 M N -0.184 119.413 119.600 -0.005 0.000 2.067 73 M HA -0.140 4.340 4.480 0.000 0.000 0.260 73 M C 2.286 178.585 176.300 -0.001 0.000 1.069 73 M CA 1.652 56.952 55.300 -0.001 0.000 1.117 73 M CB -0.489 32.116 32.600 0.008 0.000 1.334 73 M HN 0.197 nan 8.290 nan 0.000 0.407 74 V N -0.995 118.920 119.914 0.001 0.000 2.548 74 V HA -0.182 3.938 4.120 0.000 0.000 0.249 74 V C 2.060 178.145 176.094 -0.015 0.000 1.055 74 V CA 1.764 64.065 62.300 0.001 0.000 1.065 74 V CB -0.729 31.098 31.823 0.007 0.000 0.681 74 V HN 0.440 nan 8.190 nan 0.000 0.462 75 K N 0.033 120.421 120.400 -0.019 0.000 2.063 75 K HA -0.253 4.067 4.320 0.000 0.000 0.208 75 K C 2.386 178.958 176.600 -0.046 0.000 1.048 75 K CA 2.177 58.446 56.287 -0.030 0.000 0.928 75 K CB -0.260 32.225 32.500 -0.026 0.000 0.713 75 K HN 0.708 nan 8.250 nan 0.000 0.442 76 E N -0.020 120.154 120.200 -0.042 0.000 2.072 76 E HA -0.147 4.203 4.350 0.000 0.000 0.191 76 E C 1.903 178.447 176.600 -0.094 0.000 0.985 76 E CA 1.223 57.590 56.400 -0.056 0.000 0.801 76 E CB 0.200 29.878 29.700 -0.037 0.000 0.750 76 E HN 0.133 nan 8.360 nan 0.000 0.452 77 V N 1.173 121.040 119.914 -0.078 0.000 2.379 77 V HA -0.204 3.916 4.120 0.000 0.000 0.245 77 V C 2.470 178.432 176.094 -0.221 0.000 1.044 77 V CA 1.627 63.854 62.300 -0.122 0.000 1.036 77 V CB -0.684 31.143 31.823 0.007 0.000 0.664 77 V HN 0.337 nan 8.190 nan 0.000 0.453 78 A N 0.771 123.523 122.820 -0.113 0.000 1.972 78 A HA -0.225 4.095 4.320 0.000 0.000 0.219 78 A C 2.562 180.051 177.584 -0.159 0.000 1.169 78 A CA 2.213 54.188 52.037 -0.102 0.000 0.635 78 A CB -0.753 18.221 19.000 -0.045 0.000 0.810 78 A HN 0.686 nan 8.150 nan 0.000 0.446 79 S N 0.014 115.621 115.700 -0.156 0.000 2.399 79 S HA -0.201 4.269 4.470 0.000 0.000 0.231 79 S C 1.808 176.282 174.600 -0.210 0.000 1.022 79 S CA 1.549 59.663 58.200 -0.144 0.000 0.983 79 S CB -0.405 62.731 63.200 -0.107 0.000 0.803 79 S HN 0.620 nan 8.310 nan 0.000 0.480 80 K N 1.406 121.587 120.400 -0.365 0.000 2.147 80 K HA 0.082 4.402 4.320 0.000 0.000 0.205 80 K C 2.530 178.854 176.600 -0.460 0.000 1.049 80 K CA 1.068 57.052 56.287 -0.505 0.000 0.936 80 K CB -0.542 31.410 32.500 -0.914 0.000 0.722 80 K HN 0.528 nan 8.250 nan 0.000 0.446 81 A N 1.750 124.312 122.820 -0.430 0.000 1.877 81 A HA -0.243 4.077 4.320 0.000 0.000 0.216 81 A C 1.921 179.485 177.584 -0.033 0.000 1.186 81 A CA 1.986 53.995 52.037 -0.048 0.000 0.620 81 A CB -0.672 18.359 19.000 0.051 0.000 0.822 81 A HN 0.284 nan 8.150 nan 0.000 0.443 82 N N -0.002 118.646 118.700 -0.087 0.000 2.120 82 N HA -0.132 4.608 4.740 0.000 0.000 0.188 82 N C 1.234 176.681 175.510 -0.104 0.000 1.024 82 N CA 1.587 54.581 53.050 -0.093 0.000 0.852 82 N CB -0.176 38.254 38.487 -0.095 0.000 1.003 82 N HN 0.426 nan 8.380 nan 0.000 0.424 83 D N -0.053 120.297 120.400 -0.084 0.000 2.117 83 D HA -0.124 4.516 4.640 0.000 0.000 0.197 83 D C 1.773 178.086 176.300 0.021 0.000 0.987 83 D CA 1.272 55.247 54.000 -0.041 0.000 0.829 83 D CB -0.489 40.283 40.800 -0.046 0.000 0.961 83 D HN 0.361 nan 8.370 nan 0.000 0.460 84 A N 0.597 123.442 122.820 0.042 0.000 1.873 84 A HA 0.107 4.427 4.320 0.000 0.000 0.215 84 A C 2.049 179.708 177.584 0.125 0.000 1.186 84 A CA 2.144 54.247 52.037 0.111 0.000 0.616 84 A CB -0.196 18.915 19.000 0.186 0.000 0.823 84 A HN 0.255 nan 8.150 nan 0.000 0.442 85 A N -2.935 119.928 122.820 0.072 0.000 2.508 85 A HA 0.478 4.798 4.320 0.000 0.000 0.250 85 A C 1.519 179.073 177.584 -0.050 0.000 1.208 85 A CA 0.970 53.050 52.037 0.072 0.000 0.960 85 A CB -0.307 18.731 19.000 0.064 0.000 1.099 85 A HN 1.907 nan 8.150 nan 0.000 0.542 86 G N -0.647 107.991 108.800 -0.269 0.000 2.148 86 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 86 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 86 G C -0.163 174.603 174.900 -0.222 0.000 0.981 86 G CA 0.699 45.490 45.100 -0.515 0.000 0.670 86 G HN 0.929 nan 8.290 nan 0.000 0.528 87 D N -3.368 116.961 120.400 -0.117 0.000 2.808 87 D HA 0.568 5.208 4.640 0.000 0.000 0.294 87 D C 0.886 177.168 176.300 -0.030 0.000 1.278 87 D CA 1.521 55.482 54.000 -0.065 0.000 0.756 87 D CB 0.114 40.887 40.800 -0.045 0.000 1.271 87 D HN 1.417 nan 8.370 nan 0.000 0.425 88 G N -0.442 108.347 108.800 -0.019 0.000 2.179 88 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 88 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 88 G C 1.133 176.032 174.900 -0.001 0.000 0.990 88 G CA 0.881 45.982 45.100 0.002 0.000 0.646 88 G HN 0.571 nan 8.290 nan 0.000 0.517 89 T N 1.106 115.647 114.554 -0.022 0.000 2.652 89 T HA -0.110 4.240 4.350 0.000 0.000 0.267 89 T C 2.594 177.284 174.700 -0.016 0.000 1.039 89 T CA 2.565 64.647 62.100 -0.029 0.000 1.153 89 T CB -0.470 68.370 68.868 -0.046 0.000 0.863 89 T HN 0.470 nan 8.240 nan 0.000 0.428 90 T N 1.704 116.249 114.554 -0.015 0.000 2.684 90 T HA -0.133 4.217 4.350 0.000 0.000 0.267 90 T C 2.237 176.937 174.700 -0.001 0.000 1.036 90 T CA 1.778 63.873 62.100 -0.009 0.000 1.148 90 T CB -0.787 68.075 68.868 -0.010 0.000 0.863 90 T HN 0.425 nan 8.240 nan 0.000 0.436 91 T N 2.210 116.766 114.554 0.003 0.000 2.652 91 T HA -0.113 4.237 4.350 0.000 0.000 0.267 91 T C 2.416 177.127 174.700 0.019 0.000 1.039 91 T CA 1.360 63.467 62.100 0.011 0.000 1.153 91 T CB -0.751 68.126 68.868 0.014 0.000 0.863 91 T HN 0.451 nan 8.240 nan 0.000 0.428 92 A N 1.329 124.165 122.820 0.027 0.000 1.917 92 A HA -0.191 4.129 4.320 0.000 0.000 0.219 92 A C 2.557 180.158 177.584 0.029 0.000 1.182 92 A CA 2.347 54.409 52.037 0.042 0.000 0.633 92 A CB -1.366 17.668 19.000 0.058 0.000 0.819 92 A HN 0.525 nan 8.150 nan 0.000 0.448 93 T N -0.463 114.100 114.554 0.014 0.000 2.701 93 T HA -0.134 4.216 4.350 0.000 0.000 0.263 93 T C 2.007 176.713 174.700 0.010 0.000 1.040 93 T CA 1.919 64.024 62.100 0.008 0.000 1.147 93 T CB -0.818 68.049 68.868 -0.001 0.000 0.865 93 T HN 0.700 nan 8.240 nan 0.000 0.426 94 V N 0.959 120.878 119.914 0.009 0.000 2.515 94 V HA -0.043 4.077 4.120 0.000 0.000 0.250 94 V C 2.159 178.261 176.094 0.012 0.000 1.058 94 V CA 1.422 63.727 62.300 0.009 0.000 1.064 94 V CB -0.936 30.891 31.823 0.007 0.000 0.675 94 V HN 0.475 nan 8.190 nan 0.000 0.461 95 L N 0.550 121.783 121.223 0.017 0.000 2.027 95 L HA -0.031 4.309 4.340 0.000 0.000 0.206 95 L C 3.070 179.953 176.870 0.020 0.000 1.074 95 L CA 1.772 56.623 54.840 0.019 0.000 0.745 95 L CB -0.967 41.108 42.059 0.025 0.000 0.898 95 L HN 0.445 nan 8.230 nan 0.000 0.433 96 A N -0.497 122.337 122.820 0.024 0.000 1.908 96 A HA -0.313 4.007 4.320 0.000 0.000 0.218 96 A C 2.251 179.846 177.584 0.018 0.000 1.181 96 A CA 2.076 54.127 52.037 0.024 0.000 0.627 96 A CB -0.656 18.360 19.000 0.027 0.000 0.818 96 A HN 0.532 nan 8.150 nan 0.000 0.445 97 Q N -0.557 119.251 119.800 0.014 0.000 2.050 97 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 97 Q C 2.205 178.211 176.000 0.011 0.000 0.980 97 Q CA 1.736 57.546 55.803 0.011 0.000 0.840 97 Q CB -0.379 28.364 28.738 0.009 0.000 0.898 97 Q HN 0.594 nan 8.270 nan 0.000 0.424 98 A N 0.986 123.813 122.820 0.011 0.000 1.883 98 A HA -0.190 4.130 4.320 0.000 0.000 0.217 98 A C 2.026 179.617 177.584 0.010 0.000 1.186 98 A CA 1.607 53.650 52.037 0.010 0.000 0.624 98 A CB -0.779 18.227 19.000 0.010 0.000 0.822 98 A HN 0.506 nan 8.150 nan 0.000 0.444 99 I N -0.461 120.117 120.570 0.013 0.000 2.179 99 I HA -0.257 3.913 4.170 0.000 0.000 0.242 99 I C 2.350 178.474 176.117 0.012 0.000 1.088 99 I CA 1.442 62.749 61.300 0.013 0.000 1.357 99 I CB -0.428 37.581 38.000 0.015 0.000 1.051 99 I HN 0.296 nan 8.210 nan 0.000 0.409 100 I N 0.410 120.988 120.570 0.013 0.000 2.226 100 I HA -0.280 3.890 4.170 0.000 0.000 0.245 100 I C 2.586 178.710 176.117 0.010 0.000 1.100 100 I CA 1.540 62.848 61.300 0.013 0.000 1.374 100 I CB -0.597 37.411 38.000 0.014 0.000 1.057 100 I HN 0.253 nan 8.210 nan 0.000 0.413 101 T N 0.192 114.751 114.554 0.009 0.000 2.622 101 T HA -0.164 4.186 4.350 0.000 0.000 0.266 101 T C 1.846 176.550 174.700 0.007 0.000 1.047 101 T CA 1.335 63.439 62.100 0.007 0.000 1.159 101 T CB -0.171 68.701 68.868 0.006 0.000 0.863 101 T HN 0.278 nan 8.240 nan 0.000 0.422 102 E N 0.676 120.880 120.200 0.007 0.000 2.106 102 E HA -0.009 4.341 4.350 0.000 0.000 0.192 102 E C 2.553 179.156 176.600 0.006 0.000 0.984 102 E CA 1.021 57.424 56.400 0.006 0.000 0.806 102 E CB -0.920 28.783 29.700 0.006 0.000 0.750 102 E HN 0.560 nan 8.360 nan 0.000 0.458 103 G N 1.497 110.302 108.800 0.008 0.000 2.446 103 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 103 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 103 G C 1.737 176.642 174.900 0.008 0.000 1.168 103 G CA 0.686 45.790 45.100 0.008 0.000 0.771 103 G HN 0.192 nan 8.290 nan 0.000 0.551 104 L N -0.190 121.038 121.223 0.008 0.000 2.093 104 L HA -0.034 4.306 4.340 0.000 0.000 0.208 104 L C 2.969 179.842 176.870 0.005 0.000 1.085 104 L CA 1.114 55.958 54.840 0.007 0.000 0.755 104 L CB -0.334 41.729 42.059 0.006 0.000 0.904 104 L HN 0.192 nan 8.230 nan 0.000 0.435 105 K N 0.228 120.630 120.400 0.005 0.000 2.032 105 K HA -0.189 4.131 4.320 0.000 0.000 0.209 105 K C 2.255 178.857 176.600 0.004 0.000 1.048 105 K CA 1.516 57.805 56.287 0.004 0.000 0.927 105 K CB -0.275 32.227 32.500 0.003 0.000 0.712 105 K HN 0.288 nan 8.250 nan 0.000 0.441 106 A N 0.981 123.804 122.820 0.005 0.000 1.908 106 A HA -0.141 4.179 4.320 0.000 0.000 0.218 106 A C 2.360 179.947 177.584 0.005 0.000 1.181 106 A CA 1.549 53.589 52.037 0.005 0.000 0.627 106 A CB -0.691 18.312 19.000 0.005 0.000 0.818 106 A HN 0.092 nan 8.150 nan 0.000 0.445 107 V N -0.225 119.693 119.914 0.006 0.000 2.343 107 V HA -0.252 3.868 4.120 0.000 0.000 0.247 107 V C 3.025 179.122 176.094 0.006 0.000 1.051 107 V CA 1.950 64.254 62.300 0.007 0.000 1.036 107 V CB -1.167 30.662 31.823 0.008 0.000 0.654 107 V HN 0.623 nan 8.190 nan 0.000 0.451 108 A N -0.084 122.739 122.820 0.004 0.000 1.969 108 A HA -0.015 4.305 4.320 0.000 0.000 0.218 108 A C 2.304 179.889 177.584 0.002 0.000 1.169 108 A CA 1.657 53.696 52.037 0.003 0.000 0.635 108 A CB -0.599 18.402 19.000 0.002 0.000 0.810 108 A HN 0.579 nan 8.150 nan 0.000 0.445 109 A N -1.835 120.986 122.820 0.002 0.000 2.209 109 A HA 0.364 4.684 4.320 0.000 0.000 0.212 109 A C 1.809 179.395 177.584 0.002 0.000 1.158 109 A CA 1.440 53.478 52.037 0.002 0.000 0.742 109 A CB -0.828 18.173 19.000 0.002 0.000 0.790 109 A HN 1.860 nan 8.150 nan 0.000 0.472 110 G N -2.310 106.492 108.800 0.003 0.000 2.163 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.213 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.213 110 G C 0.154 175.056 174.900 0.003 0.000 0.991 110 G CA 0.116 45.217 45.100 0.003 0.000 0.653 110 G HN 0.357 nan 8.290 nan 0.000 0.518 111 M N 0.791 120.393 119.600 0.004 0.000 2.241 111 M HA 0.245 4.725 4.480 0.000 0.000 0.335 111 M C 0.715 177.019 176.300 0.006 0.000 1.122 111 M CA -0.474 54.828 55.300 0.004 0.000 1.164 111 M CB 0.446 33.048 32.600 0.004 0.000 1.459 111 M HN 0.169 nan 8.290 nan 0.000 0.461 112 N N 2.509 121.213 118.700 0.006 0.000 2.452 112 N HA 0.091 4.831 4.740 0.000 0.000 0.266 112 N C -2.120 173.395 175.510 0.008 0.000 1.175 112 N CA -1.234 51.820 53.050 0.007 0.000 0.945 112 N CB 1.214 39.705 38.487 0.006 0.000 1.063 112 N HN 0.284 nan 8.380 nan 0.000 0.472 113 P HA -0.138 nan 4.420 nan 0.000 0.215 113 P C 1.663 178.969 177.300 0.010 0.000 1.157 113 P CA 1.457 64.564 63.100 0.011 0.000 0.874 113 P CB 0.207 31.915 31.700 0.014 0.000 0.790 114 M N -0.951 118.655 119.600 0.010 0.000 2.159 114 M HA -0.135 4.345 4.480 0.000 0.000 0.263 114 M C 1.493 177.798 176.300 0.007 0.000 1.063 114 M CA 1.641 56.946 55.300 0.009 0.000 1.110 114 M CB -1.704 30.902 32.600 0.009 0.000 1.374 114 M HN -0.000 nan 8.290 nan 0.000 0.411 115 D N 0.399 120.803 120.400 0.007 0.000 2.123 115 D HA -0.017 4.623 4.640 0.000 0.000 0.200 115 D C 2.343 178.646 176.300 0.006 0.000 0.976 115 D CA 0.852 54.855 54.000 0.006 0.000 0.831 115 D CB -0.072 40.731 40.800 0.005 0.000 0.974 115 D HN 0.315 nan 8.370 nan 0.000 0.469 116 L N 0.901 122.127 121.223 0.006 0.000 2.042 116 L HA -0.202 4.138 4.340 0.000 0.000 0.210 116 L C 2.555 179.429 176.870 0.007 0.000 1.076 116 L CA 1.250 56.094 54.840 0.006 0.000 0.749 116 L CB -0.325 41.738 42.059 0.007 0.000 0.893 116 L HN 0.007 nan 8.230 nan 0.000 0.432 117 K N 0.391 120.795 120.400 0.007 0.000 2.026 117 K HA -0.239 4.081 4.320 0.000 0.000 0.208 117 K C 2.322 178.925 176.600 0.005 0.000 1.048 117 K CA 1.433 57.725 56.287 0.007 0.000 0.929 117 K CB -0.074 32.431 32.500 0.009 0.000 0.713 117 K HN 0.059 nan 8.250 nan 0.000 0.439 118 R N -0.202 120.301 120.500 0.005 0.000 2.105 118 R HA -0.108 4.232 4.340 0.000 0.000 0.239 118 R C 2.311 178.613 176.300 0.002 0.000 1.135 118 R CA 1.778 57.879 56.100 0.003 0.000 0.967 118 R CB -0.545 29.757 30.300 0.003 0.000 0.861 118 R HN 0.449 nan 8.270 nan 0.000 0.442 119 G N 0.580 109.382 108.800 0.003 0.000 2.402 119 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 119 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 119 G C 1.434 176.336 174.900 0.003 0.000 1.162 119 G CA 0.758 45.860 45.100 0.003 0.000 0.777 119 G HN 0.252 nan 8.290 nan 0.000 0.539 120 I N 1.071 121.643 120.570 0.003 0.000 2.208 120 I HA -0.169 4.001 4.170 0.000 0.000 0.245 120 I C 2.286 178.404 176.117 0.001 0.000 1.097 120 I CA 1.301 62.603 61.300 0.003 0.000 1.363 120 I CB -0.168 37.835 38.000 0.006 0.000 1.051 120 I HN 0.080 nan 8.210 nan 0.000 0.413 121 D N 0.704 121.103 120.400 -0.001 0.000 2.117 121 D HA -0.204 4.436 4.640 0.000 0.000 0.197 121 D C 2.061 178.358 176.300 -0.006 0.000 0.987 121 D CA 1.172 55.169 54.000 -0.005 0.000 0.829 121 D CB -0.200 40.597 40.800 -0.005 0.000 0.961 121 D HN 0.292 nan 8.370 nan 0.000 0.460 122 K N 0.867 121.266 120.400 -0.003 0.000 2.032 122 K HA -0.134 4.186 4.320 0.000 0.000 0.209 122 K C 2.060 178.659 176.600 -0.002 0.000 1.048 122 K CA 1.423 57.708 56.287 -0.003 0.000 0.927 122 K CB -0.072 32.428 32.500 -0.001 0.000 0.712 122 K HN 0.009 nan 8.250 nan 0.000 0.441 123 A N 0.570 123.390 122.820 -0.001 0.000 1.883 123 A HA -0.139 4.181 4.320 0.000 0.000 0.217 123 A C 2.259 179.843 177.584 -0.001 0.000 1.186 123 A CA 1.878 53.916 52.037 0.001 0.000 0.624 123 A CB -0.751 18.250 19.000 0.003 0.000 0.822 123 A HN 0.195 nan 8.150 nan 0.000 0.444 124 V N -0.275 119.636 119.914 -0.004 0.000 2.343 124 V HA -0.226 3.894 4.120 0.000 0.000 0.247 124 V C 2.733 178.820 176.094 -0.012 0.000 1.051 124 V CA 2.442 64.737 62.300 -0.008 0.000 1.036 124 V CB -1.307 30.508 31.823 -0.013 0.000 0.654 124 V HN 0.620 nan 8.190 nan 0.000 0.451 125 T N 0.460 115.007 114.554 -0.012 0.000 2.720 125 T HA -0.176 4.174 4.350 0.000 0.000 0.268 125 T C 2.047 176.743 174.700 -0.008 0.000 1.037 125 T CA 1.668 63.760 62.100 -0.013 0.000 1.144 125 T CB -0.406 68.456 68.868 -0.011 0.000 0.864 125 T HN 0.578 nan 8.240 nan 0.000 0.444 126 A N 1.427 124.245 122.820 -0.004 0.000 1.898 126 A HA 0.240 4.560 4.320 0.000 0.000 0.216 126 A C 2.677 180.261 177.584 0.000 0.000 1.181 126 A CA 1.684 53.720 52.037 -0.001 0.000 0.620 126 A CB -1.139 17.861 19.000 0.001 0.000 0.819 126 A HN 0.494 nan 8.150 nan 0.000 0.442 127 A N -0.481 122.339 122.820 0.000 0.000 1.908 127 A HA -0.051 4.269 4.320 0.000 0.000 0.218 127 A C 2.202 179.787 177.584 0.001 0.000 1.181 127 A CA 1.903 53.941 52.037 0.003 0.000 0.627 127 A CB -0.936 18.065 19.000 0.003 0.000 0.818 127 A HN 0.413 nan 8.150 nan 0.000 0.445 128 V N -0.364 119.547 119.914 -0.005 0.000 2.427 128 V HA -0.194 3.926 4.120 0.000 0.000 0.248 128 V C 2.538 178.631 176.094 -0.003 0.000 1.051 128 V CA 2.294 64.589 62.300 -0.007 0.000 1.048 128 V CB -0.625 31.188 31.823 -0.017 0.000 0.666 128 V HN 0.575 nan 8.190 nan 0.000 0.456 129 E N 0.086 120.285 120.200 -0.002 0.000 2.107 129 E HA -0.169 4.181 4.350 0.000 0.000 0.191 129 E C 2.136 178.739 176.600 0.005 0.000 0.982 129 E CA 0.849 57.249 56.400 0.001 0.000 0.809 129 E CB -0.167 29.533 29.700 0.001 0.000 0.756 129 E HN 0.527 nan 8.360 nan 0.000 0.459 130 E N -0.470 119.733 120.200 0.006 0.000 2.150 130 E HA -0.108 4.242 4.350 0.000 0.000 0.193 130 E C 1.603 178.210 176.600 0.012 0.000 0.985 130 E CA 0.377 56.783 56.400 0.010 0.000 0.814 130 E CB -0.164 29.543 29.700 0.011 0.000 0.752 130 E HN 0.141 nan 8.360 nan 0.000 0.466 131 L N 0.660 121.889 121.223 0.010 0.000 2.093 131 L HA -0.096 4.244 4.340 0.000 0.000 0.208 131 L C 1.769 178.646 176.870 0.011 0.000 1.085 131 L CA 1.719 56.566 54.840 0.011 0.000 0.755 131 L CB -0.332 41.732 42.059 0.008 0.000 0.904 131 L HN 0.030 nan 8.230 nan 0.000 0.435 132 K N -1.106 119.299 120.400 0.009 0.000 2.057 132 K HA -0.073 4.247 4.320 0.000 0.000 0.206 132 K C 2.061 178.668 176.600 0.011 0.000 1.050 132 K CA 1.250 57.542 56.287 0.009 0.000 0.935 132 K CB -0.295 32.209 32.500 0.006 0.000 0.715 132 K HN 0.328 nan 8.250 nan 0.000 0.439 133 A N 1.399 124.226 122.820 0.011 0.000 1.969 133 A HA -0.102 4.218 4.320 0.000 0.000 0.218 133 A C 2.044 179.638 177.584 0.016 0.000 1.169 133 A CA 0.980 53.024 52.037 0.012 0.000 0.635 133 A CB -0.461 18.546 19.000 0.012 0.000 0.810 133 A HN 0.240 nan 8.150 nan 0.000 0.445 134 L N -0.431 120.803 121.223 0.018 0.000 2.156 134 L HA -0.012 4.328 4.340 0.000 0.000 0.208 134 L C 1.363 178.245 176.870 0.021 0.000 1.095 134 L CA 0.588 55.441 54.840 0.022 0.000 0.770 134 L CB -0.229 41.845 42.059 0.025 0.000 0.914 134 L HN 0.402 nan 8.230 nan 0.000 0.439 135 S N -0.196 115.514 115.700 0.018 0.000 2.546 135 S HA 0.069 4.539 4.470 0.000 0.000 0.290 135 S C -0.203 174.407 174.600 0.016 0.000 1.290 135 S CA -0.433 57.777 58.200 0.017 0.000 1.069 135 S CB 0.466 63.675 63.200 0.014 0.000 0.846 135 S HN 0.072 nan 8.310 nan 0.000 0.495 136 V N 8.557 128.481 119.914 0.016 0.000 2.427 136 V HA 0.397 4.517 4.120 0.000 0.000 0.286 136 V C -2.093 174.009 176.094 0.013 0.000 1.034 136 V CA -1.908 60.401 62.300 0.015 0.000 0.893 136 V CB 1.313 33.145 31.823 0.016 0.000 0.982 136 V HN 0.755 nan 8.190 nan 0.000 0.452 137 P HA 0.176 nan 4.420 nan 0.000 0.271 137 P C -0.720 176.586 177.300 0.010 0.000 1.218 137 P CA -0.247 62.859 63.100 0.010 0.000 0.780 137 P CB 0.496 32.202 31.700 0.009 0.000 0.901 138 C N 3.097 122.403 119.300 0.009 0.000 2.647 138 C HA 0.490 4.950 4.460 0.000 0.000 0.273 138 C C 1.038 176.032 174.990 0.007 0.000 1.088 138 C CA 0.176 59.199 59.018 0.008 0.000 1.529 138 C CB -1.391 26.354 27.740 0.010 0.000 1.810 138 C HN 0.576 nan 8.230 nan 0.000 0.422 139 S N 1.691 117.394 115.700 0.006 0.000 2.931 139 S HA 0.125 4.595 4.470 0.000 0.000 0.251 139 S C 0.286 174.888 174.600 0.003 0.000 1.078 139 S CA 0.007 58.210 58.200 0.004 0.000 0.835 139 S CB -0.077 63.126 63.200 0.005 0.000 0.798 139 S HN 0.944 nan 8.310 nan 0.000 0.495 140 D N 2.331 122.733 120.400 0.003 0.000 2.382 140 D HA 0.053 4.693 4.640 0.000 0.000 0.240 140 D C 0.886 177.188 176.300 0.002 0.000 1.146 140 D CA 0.310 54.311 54.000 0.003 0.000 0.897 140 D CB 0.932 41.734 40.800 0.003 0.000 1.197 140 D HN 0.242 nan 8.370 nan 0.000 0.432 141 S N 0.688 116.389 115.700 0.001 0.000 2.595 141 S HA -0.186 4.284 4.470 0.000 0.000 0.235 141 S C 1.468 176.068 174.600 0.001 0.000 0.974 141 S CA 0.543 58.744 58.200 0.001 0.000 0.942 141 S CB -0.256 62.944 63.200 -0.000 0.000 0.766 141 S HN 0.632 nan 8.310 nan 0.000 0.536 142 K N 1.379 121.780 120.400 0.002 0.000 2.076 142 K HA 0.129 4.449 4.320 0.000 0.000 0.204 142 K C 2.242 178.844 176.600 0.003 0.000 1.051 142 K CA 0.954 57.242 56.287 0.002 0.000 0.949 142 K CB -0.523 31.979 32.500 0.002 0.000 0.726 142 K HN 0.416 nan 8.250 nan 0.000 0.443 143 A N 1.633 124.455 122.820 0.003 0.000 1.897 143 A HA -0.054 4.266 4.320 0.000 0.000 0.215 143 A C 2.070 179.657 177.584 0.004 0.000 1.181 143 A CA 1.001 53.041 52.037 0.004 0.000 0.620 143 A CB -0.495 18.508 19.000 0.005 0.000 0.821 143 A HN 0.309 nan 8.150 nan 0.000 0.443 144 I N -0.046 120.527 120.570 0.004 0.000 2.151 144 I HA -0.348 3.822 4.170 0.000 0.000 0.243 144 I C 2.961 179.080 176.117 0.003 0.000 1.080 144 I CA 1.311 62.614 61.300 0.004 0.000 1.339 144 I CB -0.408 37.593 38.000 0.002 0.000 1.039 144 I HN 0.385 nan 8.210 nan 0.000 0.409 145 A N 0.207 123.028 122.820 0.002 0.000 1.930 145 A HA -0.227 4.093 4.320 0.000 0.000 0.217 145 A C 2.245 179.830 177.584 0.002 0.000 1.175 145 A CA 1.385 53.423 52.037 0.002 0.000 0.627 145 A CB -0.518 18.483 19.000 0.001 0.000 0.815 145 A HN 0.510 nan 8.150 nan 0.000 0.443 146 Q N -0.379 119.422 119.800 0.003 0.000 2.046 146 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 146 Q C 2.128 178.130 176.000 0.003 0.000 0.975 146 Q CA 1.663 57.467 55.803 0.002 0.000 0.836 146 Q CB -0.449 28.291 28.738 0.003 0.000 0.896 146 Q HN 0.488 nan 8.270 nan 0.000 0.428 147 V N 0.874 120.791 119.914 0.005 0.000 2.407 147 V HA -0.180 3.940 4.120 0.000 0.000 0.248 147 V C 2.259 178.357 176.094 0.007 0.000 1.055 147 V CA 1.939 64.243 62.300 0.007 0.000 1.049 147 V CB -1.142 30.687 31.823 0.009 0.000 0.662 147 V HN 0.526 nan 8.190 nan 0.000 0.455 148 G N -0.405 108.399 108.800 0.007 0.000 2.422 148 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 148 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 148 G C 1.671 176.574 174.900 0.005 0.000 1.140 148 G CA 1.382 46.486 45.100 0.008 0.000 0.775 148 G HN 0.478 nan 8.290 nan 0.000 0.545 149 T N 1.346 115.902 114.554 0.003 0.000 2.777 149 T HA -0.012 4.338 4.350 0.000 0.000 0.266 149 T C 2.372 177.071 174.700 -0.001 0.000 1.040 149 T CA 0.798 62.898 62.100 0.000 0.000 1.141 149 T CB -0.108 68.759 68.868 -0.001 0.000 0.868 149 T HN 0.234 nan 8.240 nan 0.000 0.444 150 I N 1.309 121.878 120.570 -0.001 0.000 2.226 150 I HA -0.143 4.027 4.170 0.000 0.000 0.245 150 I C 2.478 178.593 176.117 -0.003 0.000 1.100 150 I CA 0.994 62.291 61.300 -0.004 0.000 1.374 150 I CB -0.323 37.675 38.000 -0.004 0.000 1.057 150 I HN 0.179 nan 8.210 nan 0.000 0.413 151 S N 0.694 116.395 115.700 0.002 0.000 2.474 151 S HA 0.010 4.480 4.470 0.000 0.000 0.235 151 S C 1.607 176.210 174.600 0.004 0.000 0.997 151 S CA 0.959 59.162 58.200 0.005 0.000 0.949 151 S CB -0.112 63.096 63.200 0.013 0.000 0.766 151 S HN 0.507 nan 8.310 nan 0.000 0.517 152 A N 1.259 124.080 122.820 0.002 0.000 2.507 152 A HA 0.459 4.779 4.320 0.000 0.000 0.270 152 A C 0.595 178.178 177.584 -0.002 0.000 1.318 152 A CA -0.399 51.639 52.037 0.002 0.000 0.924 152 A CB -0.556 18.445 19.000 0.003 0.000 1.061 152 A HN 0.371 nan 8.150 nan 0.000 0.516 153 N N -0.334 118.363 118.700 -0.005 0.000 2.756 153 N HA -0.212 4.528 4.740 0.000 0.000 0.248 153 N C 0.204 175.709 175.510 -0.008 0.000 1.062 153 N CA 1.040 54.085 53.050 -0.008 0.000 0.696 153 N CB -1.849 36.634 38.487 -0.008 0.000 0.946 153 N HN 0.493 nan 8.380 nan 0.000 0.548 154 S N -1.534 114.161 115.700 -0.007 0.000 3.490 154 S HA -0.230 4.240 4.470 0.000 0.000 0.301 154 S C -0.367 174.230 174.600 -0.005 0.000 1.233 154 S CA 0.834 59.030 58.200 -0.007 0.000 0.914 154 S CB -0.978 62.217 63.200 -0.010 0.000 1.047 154 S HN 0.732 nan 8.310 nan 0.000 0.602 155 D N 1.510 121.907 120.400 -0.004 0.000 2.441 155 D HA 0.220 4.860 4.640 0.000 0.000 0.221 155 D C 1.227 177.526 176.300 -0.002 0.000 1.156 155 D CA -0.312 53.686 54.000 -0.003 0.000 0.896 155 D CB 0.440 41.238 40.800 -0.002 0.000 1.028 155 D HN 0.465 nan 8.370 nan 0.000 0.509 156 E N 1.301 121.500 120.200 -0.002 0.000 2.130 156 E HA -0.185 4.165 4.350 0.000 0.000 0.196 156 E C 1.440 178.039 176.600 -0.001 0.000 0.998 156 E CA 1.245 57.644 56.400 -0.002 0.000 0.806 156 E CB 0.073 29.772 29.700 -0.002 0.000 0.738 156 E HN 0.494 nan 8.360 nan 0.000 0.459 157 T N 1.364 115.917 114.554 -0.001 0.000 2.635 157 T HA -0.168 4.182 4.350 0.000 0.000 0.267 157 T C 2.211 176.910 174.700 -0.001 0.000 1.040 157 T CA 1.614 63.713 62.100 -0.001 0.000 1.156 157 T CB -0.413 68.454 68.868 -0.002 0.000 0.863 157 T HN 0.013 nan 8.240 nan 0.000 0.430 158 V N 1.528 121.442 119.914 -0.000 0.000 2.332 158 V HA -0.125 3.995 4.120 0.000 0.000 0.248 158 V C 2.908 179.003 176.094 0.001 0.000 1.055 158 V CA 1.965 64.265 62.300 0.001 0.000 1.038 158 V CB -1.541 30.283 31.823 0.002 0.000 0.651 158 V HN 0.619 nan 8.190 nan 0.000 0.450 159 G N -0.368 108.433 108.800 0.001 0.000 2.446 159 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 159 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 159 G C 1.647 176.547 174.900 0.000 0.000 1.168 159 G CA 1.171 46.272 45.100 0.001 0.000 0.771 159 G HN 0.500 nan 8.290 nan 0.000 0.551 160 K N -0.107 120.293 120.400 -0.000 0.000 2.032 160 K HA 0.024 4.344 4.320 0.000 0.000 0.209 160 K C 2.547 179.146 176.600 -0.002 0.000 1.048 160 K CA 0.938 57.224 56.287 -0.001 0.000 0.927 160 K CB -0.301 32.199 32.500 -0.001 0.000 0.712 160 K HN 0.331 nan 8.250 nan 0.000 0.441 161 L N 0.896 122.118 121.223 -0.002 0.000 1.989 161 L HA -0.234 4.106 4.340 0.000 0.000 0.211 161 L C 2.425 179.293 176.870 -0.003 0.000 1.071 161 L CA 1.429 56.268 54.840 -0.003 0.000 0.749 161 L CB -0.297 41.761 42.059 -0.002 0.000 0.890 161 L HN 0.281 nan 8.230 nan 0.000 0.431 162 I N -0.714 119.855 120.570 -0.002 0.000 2.226 162 I HA -0.286 3.884 4.170 0.000 0.000 0.245 162 I C 2.739 178.854 176.117 -0.004 0.000 1.100 162 I CA 1.089 62.387 61.300 -0.003 0.000 1.374 162 I CB -0.489 37.510 38.000 -0.001 0.000 1.057 162 I HN 0.234 nan 8.210 nan 0.000 0.413 163 A N 0.565 123.383 122.820 -0.002 0.000 1.902 163 A HA -0.237 4.083 4.320 0.000 0.000 0.217 163 A C 2.218 179.800 177.584 -0.004 0.000 1.181 163 A CA 1.762 53.798 52.037 -0.002 0.000 0.623 163 A CB -0.601 18.398 19.000 -0.001 0.000 0.818 163 A HN 0.434 nan 8.150 nan 0.000 0.443 164 E N -0.340 119.858 120.200 -0.004 0.000 2.051 164 E HA -0.138 4.212 4.350 0.000 0.000 0.192 164 E C 2.367 178.964 176.600 -0.006 0.000 0.991 164 E CA 1.014 57.411 56.400 -0.004 0.000 0.799 164 E CB -0.307 29.391 29.700 -0.004 0.000 0.748 164 E HN 0.621 nan 8.360 nan 0.000 0.449 165 A N 1.208 124.024 122.820 -0.007 0.000 1.877 165 A HA -0.205 4.115 4.320 0.000 0.000 0.216 165 A C 2.184 179.762 177.584 -0.010 0.000 1.186 165 A CA 1.519 53.551 52.037 -0.009 0.000 0.620 165 A CB -0.496 18.497 19.000 -0.011 0.000 0.822 165 A HN 0.152 nan 8.150 nan 0.000 0.443 166 M N -0.974 118.620 119.600 -0.009 0.000 2.213 166 M HA -0.164 4.316 4.480 0.000 0.000 0.263 166 M C 1.819 178.114 176.300 -0.008 0.000 1.062 166 M CA 1.915 57.209 55.300 -0.010 0.000 1.105 166 M CB -0.566 32.029 32.600 -0.009 0.000 1.385 166 M HN 0.539 nan 8.290 nan 0.000 0.417 167 D N 0.524 120.920 120.400 -0.006 0.000 2.144 167 D HA -0.128 4.512 4.640 0.000 0.000 0.200 167 D C 2.026 178.323 176.300 -0.005 0.000 0.978 167 D CA 1.139 55.136 54.000 -0.005 0.000 0.833 167 D CB 0.260 41.057 40.800 -0.004 0.000 0.961 167 D HN 0.015 nan 8.370 nan 0.000 0.470 168 K N 0.026 120.422 120.400 -0.006 0.000 1.973 168 K HA -0.070 4.250 4.320 0.000 0.000 0.212 168 K C 2.134 178.730 176.600 -0.007 0.000 1.047 168 K CA 1.540 57.823 56.287 -0.006 0.000 0.937 168 K CB -0.753 31.742 32.500 -0.007 0.000 0.721 168 K HN 0.288 nan 8.250 nan 0.000 0.440 169 V N -2.234 117.675 119.914 -0.008 0.000 3.623 169 V HA 0.290 4.410 4.120 0.000 0.000 0.271 169 V C 0.744 176.833 176.094 -0.009 0.000 1.248 169 V CA 0.332 62.627 62.300 -0.009 0.000 1.156 169 V CB -0.767 31.049 31.823 -0.012 0.000 0.870 169 V HN 0.443 nan 8.190 nan 0.000 0.453 170 G N 0.811 109.606 108.800 -0.008 0.000 2.730 170 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 170 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 170 G C 0.061 174.955 174.900 -0.009 0.000 1.343 170 G CA 0.032 45.127 45.100 -0.007 0.000 0.826 170 G HN 0.331 nan 8.290 nan 0.000 0.582 171 K N 0.084 120.479 120.400 -0.008 0.000 2.152 171 K HA -0.086 4.234 4.320 0.000 0.000 0.206 171 K C 1.995 178.588 176.600 -0.012 0.000 1.048 171 K CA 1.764 58.045 56.287 -0.009 0.000 0.933 171 K CB -0.017 32.479 32.500 -0.005 0.000 0.721 171 K HN 0.536 nan 8.250 nan 0.000 0.447 172 E N 0.389 120.583 120.200 -0.010 0.000 2.385 172 E HA 0.007 4.357 4.350 0.000 0.000 0.194 172 E C 1.082 177.673 176.600 -0.015 0.000 1.013 172 E CA 0.146 56.539 56.400 -0.011 0.000 0.866 172 E CB -0.100 29.596 29.700 -0.007 0.000 0.832 172 E HN 0.267 nan 8.360 nan 0.000 0.500 173 G N 1.431 110.222 108.800 -0.015 0.000 2.720 173 G HA2 0.094 4.054 3.960 0.000 0.000 0.237 173 G HA3 0.094 4.054 3.960 0.000 0.000 0.237 173 G C 0.115 175.001 174.900 -0.024 0.000 1.239 173 G CA -0.358 44.732 45.100 -0.016 0.000 0.847 173 G HN -0.008 nan 8.290 nan 0.000 0.593 174 V N 1.764 121.664 119.914 -0.023 0.000 2.407 174 V HA 0.356 4.476 4.120 0.000 0.000 0.278 174 V C 0.350 176.425 176.094 -0.033 0.000 1.037 174 V CA -0.126 62.155 62.300 -0.032 0.000 0.900 174 V CB 0.941 32.748 31.823 -0.028 0.000 0.983 174 V HN 0.474 nan 8.190 nan 0.000 0.459 175 I N 4.260 124.805 120.570 -0.042 0.000 2.418 175 I HA 0.447 4.617 4.170 0.000 0.000 0.287 175 I C 0.063 176.156 176.117 -0.039 0.000 1.008 175 I CA -0.144 61.135 61.300 -0.036 0.000 1.104 175 I CB 2.159 40.138 38.000 -0.035 0.000 1.264 175 I HN 0.492 nan 8.210 nan 0.000 0.438 176 T N 5.245 119.781 114.554 -0.030 0.000 2.918 176 T HA 0.569 4.919 4.350 0.000 0.000 0.286 176 T C -0.881 173.807 174.700 -0.019 0.000 1.026 176 T CA -0.555 61.528 62.100 -0.028 0.000 1.031 176 T CB 2.535 71.387 68.868 -0.027 0.000 1.046 176 T HN 0.366 nan 8.240 nan 0.000 0.479 177 V N 2.841 122.747 119.914 -0.015 0.000 2.686 177 V HA 0.792 4.912 4.120 0.000 0.000 0.306 177 V C -1.353 174.737 176.094 -0.007 0.000 1.065 177 V CA -0.588 61.707 62.300 -0.009 0.000 0.894 177 V CB 1.615 33.435 31.823 -0.004 0.000 1.004 177 V HN 1.052 nan 8.190 nan 0.000 0.424 178 E N 3.485 123.681 120.200 -0.007 0.000 2.456 178 E HA 0.519 4.869 4.350 0.000 0.000 0.276 178 E C -1.552 175.045 176.600 -0.005 0.000 0.981 178 E CA -1.136 55.261 56.400 -0.006 0.000 0.814 178 E CB 1.357 31.052 29.700 -0.009 0.000 1.382 178 E HN 0.544 nan 8.360 nan 0.000 0.459 179 D N 0.640 121.037 120.400 -0.004 0.000 2.478 179 D HA 0.155 4.795 4.640 0.000 0.000 0.234 179 D C 0.210 176.507 176.300 -0.005 0.000 1.154 179 D CA 0.660 54.657 54.000 -0.004 0.000 0.874 179 D CB 0.804 41.602 40.800 -0.004 0.000 1.198 179 D HN 0.551 nan 8.370 nan 0.000 0.455 180 G N -0.548 108.250 108.800 -0.004 0.000 2.504 180 G HA2 0.326 4.286 3.960 0.000 0.000 0.288 180 G HA3 0.326 4.286 3.960 0.000 0.000 0.288 180 G C 0.892 175.789 174.900 -0.005 0.000 1.182 180 G CA -0.373 44.724 45.100 -0.005 0.000 0.894 180 G HN 0.439 nan 8.290 nan 0.000 0.521 181 T N -2.859 111.692 114.554 -0.005 0.000 3.144 181 T HA 0.478 4.828 4.350 0.000 0.000 0.249 181 T C 0.891 175.588 174.700 -0.004 0.000 1.089 181 T CA 0.517 62.614 62.100 -0.005 0.000 0.989 181 T CB -0.199 68.665 68.868 -0.006 0.000 0.992 181 T HN 2.019 nan 8.240 nan 0.000 0.540 182 G N 1.328 110.125 108.800 -0.004 0.000 2.760 182 G HA2 0.213 4.173 3.960 0.000 0.000 0.540 182 G HA3 0.213 4.173 3.960 0.000 0.000 0.540 182 G C -0.524 174.374 174.900 -0.003 0.000 1.476 182 G CA -0.712 44.386 45.100 -0.004 0.000 0.949 182 G HN 0.573 nan 8.290 nan 0.000 0.633 183 L N 1.506 122.727 121.223 -0.003 0.000 4.094 183 L HA -0.165 4.175 4.340 0.000 0.000 0.486 183 L C -0.094 176.774 176.870 -0.003 0.000 1.030 183 L CA 2.155 56.994 54.840 -0.003 0.000 0.647 183 L CB -1.083 40.974 42.059 -0.003 0.000 1.179 183 L HN 1.015 nan 8.230 nan 0.000 0.722 184 Q N 1.756 121.554 119.800 -0.003 0.000 3.349 184 Q HA 0.087 4.427 4.340 0.000 0.000 0.159 184 Q C -1.208 174.789 176.000 -0.004 0.000 0.979 184 Q CA -0.607 55.194 55.803 -0.003 0.000 1.248 184 Q CB 0.813 29.549 28.738 -0.003 0.000 1.740 184 Q HN 0.492 nan 8.270 nan 0.000 0.602 185 D N 2.592 122.990 120.400 -0.003 0.000 2.344 185 D HA 0.286 4.926 4.640 0.000 0.000 0.244 185 D C -0.260 176.037 176.300 -0.004 0.000 1.134 185 D CA 0.213 54.210 54.000 -0.004 0.000 0.930 185 D CB 1.023 41.821 40.800 -0.003 0.000 1.175 185 D HN 0.343 nan 8.370 nan 0.000 0.437 186 E N -0.041 120.156 120.200 -0.005 0.000 2.314 186 E HA 0.507 4.857 4.350 0.000 0.000 0.272 186 E C -1.181 175.415 176.600 -0.006 0.000 0.884 186 E CA -0.916 55.481 56.400 -0.006 0.000 0.753 186 E CB 2.567 32.264 29.700 -0.006 0.000 1.213 186 E HN 0.072 nan 8.360 nan 0.000 0.432 187 L N 2.393 123.612 121.223 -0.006 0.000 2.406 187 L HA 0.523 4.863 4.340 0.000 0.000 0.272 187 L C -1.752 175.114 176.870 -0.007 0.000 0.980 187 L CA -0.091 54.744 54.840 -0.007 0.000 0.831 187 L CB 1.375 43.430 42.059 -0.006 0.000 1.253 187 L HN 0.475 nan 8.230 nan 0.000 0.406 188 D N 3.760 124.155 120.400 -0.008 0.000 2.756 188 D HA 0.477 5.117 4.640 0.000 0.000 0.226 188 D C -1.217 175.078 176.300 -0.009 0.000 1.186 188 D CA -0.263 53.732 54.000 -0.008 0.000 0.845 188 D CB 2.994 43.789 40.800 -0.008 0.000 1.610 188 D HN 0.259 nan 8.370 nan 0.000 0.465 189 V N 1.482 121.391 119.914 -0.008 0.000 2.398 189 V HA 0.472 4.592 4.120 0.000 0.000 0.286 189 V C 0.418 176.508 176.094 -0.007 0.000 1.026 189 V CA -0.625 61.670 62.300 -0.008 0.000 0.868 189 V CB 1.435 33.254 31.823 -0.007 0.000 0.982 189 V HN 0.453 nan 8.190 nan 0.000 0.443 190 V N 1.486 121.395 119.914 -0.008 0.000 3.126 190 V HA 0.689 4.809 4.120 0.000 0.000 0.314 190 V C -0.213 175.878 176.094 -0.004 0.000 1.138 190 V CA -1.021 61.275 62.300 -0.007 0.000 1.034 190 V CB 2.153 33.971 31.823 -0.009 0.000 1.075 190 V HN 0.686 nan 8.190 nan 0.000 0.442 191 E N 1.638 121.836 120.200 -0.003 0.000 2.406 191 E HA 0.519 4.869 4.350 0.000 0.000 0.258 191 E C 0.246 176.848 176.600 0.004 0.000 1.043 191 E CA 0.991 57.392 56.400 0.001 0.000 0.929 191 E CB 0.658 30.360 29.700 0.002 0.000 0.969 191 E HN 1.152 nan 8.360 nan 0.000 0.462 192 G N 1.650 110.454 108.800 0.007 0.000 2.663 192 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 192 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 192 G C -1.105 173.809 174.900 0.023 0.000 1.372 192 G CA -0.583 44.524 45.100 0.012 0.000 0.781 192 G HN 0.404 nan 8.290 nan 0.000 0.491 193 M N -0.495 119.124 119.600 0.032 0.000 2.790 193 M HA 0.550 5.030 4.480 0.000 0.000 0.272 193 M C -2.387 173.942 176.300 0.047 0.000 1.168 193 M CA -0.657 54.677 55.300 0.057 0.000 0.829 193 M CB 2.438 35.098 32.600 0.100 0.000 1.675 193 M HN 0.749 nan 8.290 nan 0.000 0.505 194 Q N 2.707 122.545 119.800 0.063 0.000 2.284 194 Q HA 0.619 4.959 4.340 0.000 0.000 0.269 194 Q C -2.260 173.786 176.000 0.076 0.000 1.026 194 Q CA -0.639 55.146 55.803 -0.030 0.000 0.831 194 Q CB 2.076 30.772 28.738 -0.069 0.000 1.322 194 Q HN 0.585 nan 8.270 nan 0.000 0.419 195 F N -0.130 119.815 119.950 -0.010 0.000 2.611 195 F HA 0.568 5.095 4.527 0.000 0.000 0.324 195 F C -0.380 175.416 175.800 -0.007 0.000 1.061 195 F CA -1.202 56.794 58.000 -0.005 0.000 0.954 195 F CB 1.044 40.044 39.000 -0.000 0.000 1.301 195 F HN 0.300 nan 8.300 nan 0.000 0.482 196 D N 2.758 123.294 120.400 0.226 0.000 2.688 196 D HA 0.185 4.825 4.640 0.000 0.000 0.228 196 D C -0.308 176.078 176.300 0.144 0.000 1.116 196 D CA 0.245 54.312 54.000 0.112 0.000 1.023 196 D CB -0.092 40.763 40.800 0.093 0.000 1.100 196 D HN 0.280 nan 8.370 nan 0.000 0.487 197 R N 0.287 120.855 120.500 0.114 0.000 2.522 197 R HA 0.510 4.850 4.340 0.000 0.000 0.283 197 R C 0.215 176.493 176.300 -0.037 0.000 1.074 197 R CA -0.695 55.480 56.100 0.124 0.000 0.925 197 R CB 2.106 32.624 30.300 0.364 0.000 1.205 197 R HN 0.230 nan 8.270 nan 0.000 0.436 198 G N 0.993 109.737 108.800 -0.093 0.000 2.642 198 G HA2 0.444 4.404 3.960 0.000 0.000 0.291 198 G HA3 0.444 4.404 3.960 0.000 0.000 0.291 198 G C -0.709 174.106 174.900 -0.143 0.000 1.345 198 G CA -0.567 44.387 45.100 -0.243 0.000 1.043 198 G HN 0.445 nan 8.290 nan 0.000 0.528 199 Y N -0.893 119.451 120.300 0.074 0.000 2.610 199 Y HA 0.276 4.826 4.550 -0.000 0.000 0.332 199 Y C 1.141 177.157 175.900 0.192 0.000 1.201 199 Y CA -1.052 57.134 58.100 0.143 0.000 1.465 199 Y CB 0.297 38.891 38.460 0.222 0.000 1.283 199 Y HN 0.176 nan 8.280 nan 0.000 0.563 200 L N 2.522 124.016 121.223 0.452 0.000 2.650 200 L HA 0.073 4.413 4.340 0.000 0.000 0.235 200 L C 0.576 177.698 176.870 0.420 0.000 1.149 200 L CA 0.883 55.945 54.840 0.370 0.000 0.887 200 L CB -0.479 41.763 42.059 0.306 0.000 1.021 200 L HN 0.837 nan 8.230 nan 0.000 0.441 201 S N -2.195 113.841 115.700 0.559 0.000 2.675 201 S HA 0.295 4.765 4.470 0.000 0.000 0.297 201 S C -2.656 171.955 174.600 0.017 0.000 1.035 201 S CA -0.967 57.399 58.200 0.277 0.000 0.852 201 S CB 1.314 64.549 63.200 0.058 0.000 1.051 201 S HN -0.240 nan 8.310 nan 0.000 0.451 202 P HA 0.368 nan 4.420 nan 0.000 0.330 202 P C 0.178 177.227 177.300 -0.418 0.000 1.377 202 P CA 0.575 63.251 63.100 -0.706 0.000 0.793 202 P CB -0.007 31.309 31.700 -0.640 0.000 1.813 203 Y N -4.804 115.303 120.300 -0.322 0.000 2.818 203 Y HA -0.313 4.237 4.550 -0.000 0.000 0.487 203 Y C 1.877 177.662 175.900 -0.192 0.000 1.146 203 Y CA 1.593 59.533 58.100 -0.267 0.000 2.839 203 Y CB -2.959 35.288 38.460 -0.355 0.000 0.893 203 Y HN 0.105 nan 8.280 nan 0.000 0.545 204 F N 0.595 120.542 119.950 -0.005 0.000 2.333 204 F HA -0.041 4.487 4.527 0.000 0.000 0.300 204 F C 1.460 177.227 175.800 -0.055 0.000 1.083 204 F CA 0.630 58.624 58.000 -0.009 0.000 1.395 204 F CB -0.553 38.455 39.000 0.013 0.000 1.056 204 F HN -0.017 nan 8.300 nan 0.000 0.529 205 I N 2.217 122.788 120.570 0.002 0.000 2.741 205 I HA -0.164 4.006 4.170 0.000 0.000 0.288 205 I C 0.556 176.678 176.117 0.008 0.000 1.192 205 I CA 0.515 61.789 61.300 -0.042 0.000 1.426 205 I CB 0.113 38.011 38.000 -0.170 0.000 1.367 205 I HN 0.191 nan 8.210 nan 0.000 0.563 206 N N 4.699 123.418 118.700 0.030 0.000 2.241 206 N HA 0.093 4.833 4.740 0.000 0.000 0.238 206 N C -0.307 175.214 175.510 0.018 0.000 1.244 206 N CA -0.329 52.738 53.050 0.029 0.000 0.880 206 N CB 0.587 39.100 38.487 0.044 0.000 1.179 206 N HN 0.316 nan 8.380 nan 0.000 0.513 207 K N 1.088 121.496 120.400 0.014 0.000 3.207 207 K HA 0.266 4.586 4.320 0.000 0.000 0.166 207 K C -2.093 174.510 176.600 0.006 0.000 1.079 207 K CA -1.378 54.917 56.287 0.012 0.000 0.818 207 K CB 1.853 34.365 32.500 0.020 0.000 0.967 207 K HN -0.002 nan 8.250 nan 0.000 0.594 208 P HA -0.277 nan 4.420 nan 0.000 0.219 208 P C 0.607 177.902 177.300 -0.008 0.000 1.153 208 P CA 1.643 64.732 63.100 -0.018 0.000 0.865 208 P CB 0.525 32.212 31.700 -0.020 0.000 0.788 209 E N 0.267 120.466 120.200 -0.001 0.000 2.026 209 E HA -0.180 4.170 4.350 0.000 0.000 0.206 209 E C 2.082 178.685 176.600 0.005 0.000 1.028 209 E CA 2.499 58.899 56.400 0.001 0.000 0.845 209 E CB -1.744 27.958 29.700 0.004 0.000 0.772 209 E HN 0.425 nan 8.360 nan 0.000 0.462 210 T N -2.625 111.937 114.554 0.014 0.000 3.129 210 T HA 0.287 4.637 4.350 0.000 0.000 0.251 210 T C 1.408 176.131 174.700 0.038 0.000 1.117 210 T CA 0.184 62.299 62.100 0.024 0.000 1.034 210 T CB -0.014 68.872 68.868 0.031 0.000 0.968 210 T HN 0.407 nan 8.240 nan 0.000 0.526 211 G N 1.121 109.940 108.800 0.031 0.000 2.305 211 G HA2 0.051 4.011 3.960 0.000 0.000 0.287 211 G HA3 0.051 4.011 3.960 0.000 0.000 0.287 211 G C 0.129 175.096 174.900 0.111 0.000 1.036 211 G CA 0.039 45.167 45.100 0.046 0.000 0.887 211 G HN 1.178 nan 8.290 nan 0.000 0.505 212 A N -1.418 121.455 122.820 0.088 0.000 2.435 212 A HA 0.925 5.245 4.320 0.000 0.000 0.296 212 A C -0.131 177.512 177.584 0.097 0.000 1.147 212 A CA -0.335 51.778 52.037 0.128 0.000 0.775 212 A CB 2.010 21.061 19.000 0.086 0.000 1.340 212 A HN 1.150 nan 8.150 nan 0.000 0.427 213 V N 0.768 120.757 119.914 0.125 0.000 2.472 213 V HA 0.536 4.656 4.120 0.000 0.000 0.290 213 V C -0.042 176.083 176.094 0.052 0.000 1.037 213 V CA -0.273 62.083 62.300 0.094 0.000 0.908 213 V CB 1.299 33.196 31.823 0.122 0.000 0.985 213 V HN 0.914 nan 8.190 nan 0.000 0.454 214 E N 4.343 124.564 120.200 0.036 0.000 2.373 214 E HA 0.500 4.850 4.350 0.000 0.000 0.251 214 E C -1.606 175.000 176.600 0.010 0.000 0.923 214 E CA -0.450 55.960 56.400 0.016 0.000 0.798 214 E CB 1.204 30.913 29.700 0.014 0.000 1.303 214 E HN 0.626 nan 8.360 nan 0.000 0.412 215 L N 3.127 124.349 121.223 -0.000 0.000 2.322 215 L HA 0.523 4.863 4.340 0.000 0.000 0.279 215 L C 0.051 176.910 176.870 -0.019 0.000 1.036 215 L CA -0.800 54.036 54.840 -0.006 0.000 0.807 215 L CB 1.573 43.627 42.059 -0.008 0.000 1.226 215 L HN 0.427 nan 8.230 nan 0.000 0.433 216 E N 1.171 121.356 120.200 -0.025 0.000 2.171 216 E HA 0.267 4.617 4.350 0.000 0.000 0.271 216 E C -0.321 176.239 176.600 -0.067 0.000 0.916 216 E CA -0.613 55.764 56.400 -0.039 0.000 0.774 216 E CB 1.753 31.435 29.700 -0.029 0.000 1.128 216 E HN 0.599 nan 8.360 nan 0.000 0.403 217 S N 1.745 117.392 115.700 -0.088 0.000 3.559 217 S HA -0.121 4.349 4.470 0.000 0.000 0.369 217 S C -2.101 172.367 174.600 -0.221 0.000 0.987 217 S CA 0.359 58.471 58.200 -0.147 0.000 1.187 217 S CB -1.242 61.873 63.200 -0.142 0.000 0.914 217 S HN 0.474 nan 8.310 nan 0.000 0.480 218 P HA 0.500 nan 4.420 nan 0.000 0.278 218 P C -0.089 177.095 177.300 -0.194 0.000 1.258 218 P CA -0.575 62.442 63.100 -0.139 0.000 0.811 218 P CB 0.539 32.216 31.700 -0.039 0.000 1.063 219 F N -0.022 119.929 119.950 0.002 0.000 2.403 219 F HA 0.467 4.994 4.527 -0.000 0.000 0.326 219 F C 0.783 176.585 175.800 0.003 0.000 1.081 219 F CA -0.438 57.564 58.000 0.003 0.000 1.041 219 F CB 0.892 39.894 39.000 0.003 0.000 1.234 219 F HN 0.042 nan 8.300 nan 0.000 0.503 220 I N 3.859 124.564 120.570 0.225 0.000 2.439 220 I HA 0.242 4.412 4.170 0.000 0.000 0.285 220 I C -1.300 174.875 176.117 0.096 0.000 1.021 220 I CA -0.875 60.500 61.300 0.125 0.000 1.091 220 I CB 1.765 39.822 38.000 0.095 0.000 1.242 220 I HN 0.253 nan 8.210 nan 0.000 0.439 221 L N 8.284 129.546 121.223 0.066 0.000 2.265 221 L HA 0.486 4.826 4.340 0.000 0.000 0.288 221 L C -1.000 175.885 176.870 0.026 0.000 1.058 221 L CA 0.120 54.981 54.840 0.035 0.000 0.809 221 L CB 0.710 42.780 42.059 0.019 0.000 1.179 221 L HN 0.459 nan 8.230 nan 0.000 0.429 222 L N 6.537 127.769 121.223 0.015 0.000 2.277 222 L HA 0.729 5.069 4.340 0.000 0.000 0.284 222 L C -0.106 176.762 176.870 -0.004 0.000 1.028 222 L CA -0.389 54.452 54.840 0.002 0.000 0.835 222 L CB 1.212 43.269 42.059 -0.004 0.000 1.215 222 L HN 0.800 nan 8.230 nan 0.000 0.425 223 A N 1.783 124.600 122.820 -0.005 0.000 2.311 223 A HA 0.381 4.701 4.320 0.000 0.000 0.306 223 A C -0.535 177.045 177.584 -0.007 0.000 1.189 223 A CA -0.551 51.484 52.037 -0.004 0.000 0.791 223 A CB 0.899 19.901 19.000 0.003 0.000 1.172 223 A HN 0.699 nan 8.150 nan 0.000 0.481 224 D N 2.850 123.245 120.400 -0.010 0.000 2.608 224 D HA 0.383 5.023 4.640 0.000 0.000 0.224 224 D C 0.116 176.415 176.300 -0.002 0.000 1.123 224 D CA 0.332 54.326 54.000 -0.011 0.000 1.030 224 D CB -0.605 40.185 40.800 -0.016 0.000 1.093 224 D HN 0.627 nan 8.370 nan 0.000 0.497 225 K N -0.410 119.993 120.400 0.004 0.000 3.073 225 K HA 0.272 4.592 4.320 0.000 0.000 0.300 225 K C -1.355 175.255 176.600 0.017 0.000 1.082 225 K CA -1.211 55.083 56.287 0.011 0.000 0.803 225 K CB 0.529 33.034 32.500 0.009 0.000 1.488 225 K HN -0.137 nan 8.250 nan 0.000 0.372 226 K N 1.219 121.631 120.400 0.021 0.000 2.213 226 K HA 0.442 4.762 4.320 0.000 0.000 0.270 226 K C -0.676 175.940 176.600 0.026 0.000 1.002 226 K CA -0.574 55.729 56.287 0.027 0.000 0.868 226 K CB 1.050 33.568 32.500 0.029 0.000 1.093 226 K HN 0.367 nan 8.250 nan 0.000 0.454 227 I N 2.328 122.917 120.570 0.031 0.000 2.307 227 I HA 0.073 4.243 4.170 0.000 0.000 0.289 227 I C 0.559 176.698 176.117 0.035 0.000 1.021 227 I CA -0.025 61.293 61.300 0.031 0.000 1.224 227 I CB 1.533 39.553 38.000 0.033 0.000 1.376 227 I HN 0.647 nan 8.210 nan 0.000 0.470 228 S N 3.951 119.668 115.700 0.029 0.000 2.520 228 S HA 0.228 4.698 4.470 0.000 0.000 0.219 228 S C 0.396 175.011 174.600 0.024 0.000 1.028 228 S CA -0.145 58.071 58.200 0.028 0.000 0.921 228 S CB 0.191 63.405 63.200 0.023 0.000 0.844 228 S HN 0.614 nan 8.310 nan 0.000 0.495 229 N N 1.013 119.725 118.700 0.021 0.000 2.346 229 N HA 0.360 5.100 4.740 0.000 0.000 0.289 229 N C -0.437 175.084 175.510 0.018 0.000 1.027 229 N CA -0.283 52.778 53.050 0.017 0.000 0.864 229 N CB 2.095 40.589 38.487 0.012 0.000 1.370 229 N HN 0.038 nan 8.380 nan 0.000 0.481 230 I N 1.842 122.424 120.570 0.019 0.000 3.369 230 I HA -0.098 4.072 4.170 0.000 0.000 0.288 230 I C 2.279 178.404 176.117 0.013 0.000 1.321 230 I CA 0.577 61.889 61.300 0.020 0.000 1.358 230 I CB -0.047 37.966 38.000 0.022 0.000 1.038 230 I HN 0.444 nan 8.210 nan 0.000 0.516 231 R N 0.843 121.349 120.500 0.010 0.000 2.092 231 R HA -0.167 4.173 4.340 0.000 0.000 0.231 231 R C 1.813 178.115 176.300 0.004 0.000 1.119 231 R CA 1.637 57.740 56.100 0.006 0.000 0.970 231 R CB -0.053 30.250 30.300 0.005 0.000 0.864 231 R HN 0.468 nan 8.270 nan 0.000 0.440 232 E N -0.174 120.029 120.200 0.006 0.000 2.208 232 E HA -0.141 4.209 4.350 0.000 0.000 0.193 232 E C 1.961 178.562 176.600 0.001 0.000 0.988 232 E CA 0.793 57.195 56.400 0.003 0.000 0.828 232 E CB 0.055 29.758 29.700 0.005 0.000 0.763 232 E HN 0.303 nan 8.360 nan 0.000 0.478 233 M N 0.553 120.157 119.600 0.005 0.000 2.099 233 M HA -0.090 4.391 4.480 0.000 0.000 0.262 233 M C 2.361 178.660 176.300 -0.001 0.000 1.067 233 M CA 1.201 56.503 55.300 0.005 0.000 1.124 233 M CB -1.000 31.610 32.600 0.015 0.000 1.353 233 M HN 0.160 nan 8.290 nan 0.000 0.410 234 L N 0.293 121.516 121.223 0.001 0.000 2.064 234 L HA -0.312 4.028 4.340 0.000 0.000 0.234 234 L C -0.209 176.655 176.870 -0.011 0.000 1.103 234 L CA 2.338 57.176 54.840 -0.002 0.000 0.824 234 L CB -2.921 39.137 42.059 -0.002 0.000 0.919 234 L HN 0.202 nan 8.230 nan 0.000 0.447 235 P HA -0.160 nan 4.420 nan 0.000 0.215 235 P C 1.824 179.102 177.300 -0.036 0.000 1.157 235 P CA 1.878 64.964 63.100 -0.023 0.000 0.874 235 P CB -0.079 31.608 31.700 -0.022 0.000 0.790 236 V N 0.021 119.912 119.914 -0.039 0.000 2.453 236 V HA -0.162 3.958 4.120 0.000 0.000 0.247 236 V C 2.853 178.913 176.094 -0.057 0.000 1.048 236 V CA 1.271 63.535 62.300 -0.060 0.000 1.049 236 V CB -1.187 30.604 31.823 -0.053 0.000 0.672 236 V HN 0.003 nan 8.190 nan 0.000 0.457 237 L N -0.201 121.005 121.223 -0.027 0.000 2.141 237 L HA -0.155 4.185 4.340 0.000 0.000 0.209 237 L C 2.554 179.416 176.870 -0.013 0.000 1.094 237 L CA 1.486 56.320 54.840 -0.011 0.000 0.763 237 L CB -0.463 41.600 42.059 0.006 0.000 0.908 237 L HN 0.429 nan 8.230 nan 0.000 0.437 238 E N 0.022 120.209 120.200 -0.020 0.000 2.112 238 E HA -0.118 4.232 4.350 0.000 0.000 0.190 238 E C 2.305 178.887 176.600 -0.030 0.000 0.979 238 E CA 0.912 57.302 56.400 -0.017 0.000 0.814 238 E CB -0.093 29.598 29.700 -0.015 0.000 0.762 238 E HN 0.462 nan 8.360 nan 0.000 0.460 239 A N 1.107 123.892 122.820 -0.059 0.000 1.969 239 A HA -0.101 4.219 4.320 0.000 0.000 0.218 239 A C 2.390 179.911 177.584 -0.105 0.000 1.169 239 A CA 0.896 52.879 52.037 -0.090 0.000 0.635 239 A CB -0.338 18.580 19.000 -0.136 0.000 0.810 239 A HN 0.105 nan 8.150 nan 0.000 0.445 240 V N -0.577 119.281 119.914 -0.093 0.000 2.871 240 V HA -0.095 4.025 4.120 0.000 0.000 0.256 240 V C 2.887 179.008 176.094 0.045 0.000 1.082 240 V CA 1.313 63.594 62.300 -0.032 0.000 1.105 240 V CB -0.696 31.126 31.823 -0.002 0.000 0.713 240 V HN 0.599 nan 8.190 nan 0.000 0.473 241 A N 0.070 122.902 122.820 0.021 0.000 1.877 241 A HA -0.125 4.195 4.320 0.000 0.000 0.216 241 A C 1.547 179.153 177.584 0.037 0.000 1.186 241 A CA 1.120 53.176 52.037 0.031 0.000 0.620 241 A CB -0.213 18.798 19.000 0.017 0.000 0.822 241 A HN 0.538 nan 8.150 nan 0.000 0.443 242 K N -2.590 117.826 120.400 0.025 0.000 2.136 242 K HA 0.429 4.749 4.320 0.000 0.000 0.237 242 K C 1.161 177.799 176.600 0.064 0.000 1.048 242 K CA 0.177 56.483 56.287 0.032 0.000 0.880 242 K CB 0.060 32.569 32.500 0.014 0.000 1.105 242 K HN 0.733 nan 8.250 nan 0.000 0.507 243 A N -0.011 122.855 122.820 0.075 0.000 3.925 243 A HA -0.250 4.070 4.320 0.000 0.000 0.247 243 A C 1.329 178.986 177.584 0.122 0.000 0.630 243 A CA 1.997 54.112 52.037 0.129 0.000 1.174 243 A CB -2.503 16.637 19.000 0.233 0.000 1.222 243 A HN 1.559 nan 8.150 nan 0.000 0.676 244 G N -0.843 108.020 108.800 0.107 0.000 2.323 244 G HA2 -0.240 3.720 3.960 0.000 0.000 0.292 244 G HA3 -0.240 3.720 3.960 0.000 0.000 0.292 244 G C -0.110 174.841 174.900 0.084 0.000 1.040 244 G CA 1.552 46.701 45.100 0.082 0.000 0.942 244 G HN 1.156 nan 8.290 nan 0.000 0.506 245 K N 0.202 120.686 120.400 0.140 0.000 2.281 245 K HA 0.610 4.930 4.320 0.000 0.000 0.242 245 K C -2.158 174.517 176.600 0.126 0.000 0.971 245 K CA -2.048 54.295 56.287 0.093 0.000 0.834 245 K CB 2.598 35.101 32.500 0.005 0.000 1.181 245 K HN 0.080 nan 8.250 nan 0.000 0.435 246 P HA 0.215 nan 4.420 nan 0.000 0.277 246 P C -1.270 176.098 177.300 0.114 0.000 1.271 246 P CA -0.537 62.606 63.100 0.072 0.000 0.795 246 P CB 0.698 32.416 31.700 0.030 0.000 1.101 247 L N 0.346 121.619 121.223 0.085 0.000 2.431 247 L HA 0.563 4.903 4.340 0.000 0.000 0.266 247 L C -1.603 175.282 176.870 0.026 0.000 0.978 247 L CA -0.955 53.942 54.840 0.095 0.000 0.822 247 L CB 1.815 43.930 42.059 0.093 0.000 1.310 247 L HN 0.160 nan 8.230 nan 0.000 0.409 248 L N 5.692 126.937 121.223 0.037 0.000 2.305 248 L HA 0.645 4.985 4.340 0.000 0.000 0.284 248 L C -1.283 175.596 176.870 0.014 0.000 1.013 248 L CA -0.216 54.623 54.840 -0.001 0.000 0.819 248 L CB 1.290 43.362 42.059 0.022 0.000 1.227 248 L HN 0.450 nan 8.230 nan 0.000 0.417 249 I N 7.092 127.650 120.570 -0.020 0.000 2.312 249 I HA 0.331 4.501 4.170 0.000 0.000 0.290 249 I C -0.258 175.873 176.117 0.023 0.000 1.008 249 I CA -0.210 61.092 61.300 0.003 0.000 1.226 249 I CB 1.081 39.077 38.000 -0.006 0.000 1.371 249 I HN 0.563 nan 8.210 nan 0.000 0.468 250 I N 5.980 126.572 120.570 0.037 0.000 2.390 250 I HA 0.596 4.766 4.170 0.000 0.000 0.283 250 I C 0.225 176.350 176.117 0.013 0.000 1.016 250 I CA -0.220 61.106 61.300 0.042 0.000 1.151 250 I CB 1.513 39.537 38.000 0.041 0.000 1.293 250 I HN 0.655 nan 8.210 nan 0.000 0.458 251 A N 4.522 127.354 122.820 0.020 0.000 2.483 251 A HA 0.458 4.778 4.320 0.000 0.000 0.286 251 A C 0.808 178.401 177.584 0.016 0.000 1.207 251 A CA -0.526 51.519 52.037 0.013 0.000 0.764 251 A CB 1.357 20.371 19.000 0.023 0.000 1.341 251 A HN 0.707 nan 8.150 nan 0.000 0.428 252 E N -0.670 119.540 120.200 0.016 0.000 2.160 252 E HA -0.139 4.211 4.350 0.000 0.000 0.195 252 E C -0.338 176.286 176.600 0.040 0.000 0.991 252 E CA 1.529 57.944 56.400 0.025 0.000 0.810 252 E CB 0.165 29.880 29.700 0.026 0.000 0.742 252 E HN 0.562 nan 8.360 nan 0.000 0.466 253 D N -1.991 118.435 120.400 0.044 0.000 2.798 253 D HA 0.130 4.770 4.640 0.000 0.000 0.265 253 D C -1.881 174.454 176.300 0.059 0.000 1.223 253 D CA -0.461 53.572 54.000 0.057 0.000 0.743 253 D CB 1.871 42.703 40.800 0.053 0.000 1.276 253 D HN -0.138 nan 8.370 nan 0.000 0.421 254 V N 2.393 122.353 119.914 0.076 0.000 2.447 254 V HA 0.413 4.533 4.120 0.000 0.000 0.292 254 V C -0.097 176.048 176.094 0.086 0.000 1.021 254 V CA -0.554 61.796 62.300 0.082 0.000 0.850 254 V CB 1.611 33.498 31.823 0.106 0.000 1.005 254 V HN 0.396 nan 8.190 nan 0.000 0.426 255 E N 2.255 122.494 120.200 0.065 0.000 2.281 255 E HA 0.669 5.019 4.350 0.000 0.000 0.257 255 E C 1.163 177.790 176.600 0.046 0.000 0.971 255 E CA -0.179 56.254 56.400 0.055 0.000 0.839 255 E CB 1.593 31.318 29.700 0.042 0.000 1.238 255 E HN 0.727 nan 8.360 nan 0.000 0.412 256 G N 1.324 110.145 108.800 0.035 0.000 2.808 256 G HA2 -0.484 3.476 3.960 0.000 0.000 0.470 256 G HA3 -0.484 3.476 3.960 0.000 0.000 0.470 256 G C 1.174 176.084 174.900 0.017 0.000 1.041 256 G CA 1.275 46.388 45.100 0.022 0.000 0.839 256 G HN 0.740 nan 8.290 nan 0.000 0.825 257 E N 0.875 121.082 120.200 0.013 0.000 2.068 257 E HA -0.274 4.077 4.350 0.000 0.000 0.207 257 E C 2.961 179.571 176.600 0.018 0.000 1.032 257 E CA 2.498 58.904 56.400 0.009 0.000 0.839 257 E CB -0.650 29.056 29.700 0.008 0.000 0.758 257 E HN 0.661 nan 8.360 nan 0.000 0.457 258 A N 1.126 123.963 122.820 0.029 0.000 1.865 258 A HA -0.207 4.113 4.320 0.000 0.000 0.217 258 A C 2.266 179.890 177.584 0.065 0.000 1.191 258 A CA 1.761 53.824 52.037 0.043 0.000 0.623 258 A CB -0.861 18.168 19.000 0.047 0.000 0.826 258 A HN 0.376 nan 8.150 nan 0.000 0.444 259 L N -0.279 120.989 121.223 0.075 0.000 2.017 259 L HA -0.074 4.266 4.340 0.000 0.000 0.208 259 L C 2.732 179.629 176.870 0.046 0.000 1.073 259 L CA 2.319 57.224 54.840 0.108 0.000 0.745 259 L CB -0.925 41.198 42.059 0.106 0.000 0.894 259 L HN 0.379 nan 8.230 nan 0.000 0.432 260 A N -1.306 121.515 122.820 0.001 0.000 1.873 260 A HA -0.289 4.031 4.320 0.000 0.000 0.218 260 A C 2.284 179.838 177.584 -0.050 0.000 1.193 260 A CA 2.808 54.814 52.037 -0.052 0.000 0.629 260 A CB -1.464 17.510 19.000 -0.043 0.000 0.826 260 A HN 0.541 nan 8.150 nan 0.000 0.447 261 T N 0.509 115.057 114.554 -0.011 0.000 2.699 261 T HA -0.146 4.204 4.350 0.000 0.000 0.268 261 T C 1.820 176.533 174.700 0.021 0.000 1.036 261 T CA 1.593 63.693 62.100 -0.000 0.000 1.147 261 T CB -0.445 68.432 68.868 0.015 0.000 0.862 261 T HN 0.370 nan 8.240 nan 0.000 0.446 262 L N 0.636 121.902 121.223 0.071 0.000 2.017 262 L HA -0.089 4.251 4.340 0.000 0.000 0.208 262 L C 2.714 179.657 176.870 0.123 0.000 1.073 262 L CA 0.945 55.881 54.840 0.160 0.000 0.745 262 L CB -0.777 41.459 42.059 0.296 0.000 0.894 262 L HN 0.148 nan 8.230 nan 0.000 0.432 263 V N -0.624 119.252 119.914 -0.064 0.000 2.380 263 V HA -0.276 3.844 4.120 0.000 0.000 0.251 263 V C 2.358 178.322 176.094 -0.216 0.000 1.063 263 V CA 1.553 63.647 62.300 -0.344 0.000 1.055 263 V CB -0.390 31.160 31.823 -0.454 0.000 0.657 263 V HN 0.186 nan 8.190 nan 0.000 0.455 264 V N 0.261 120.091 119.914 -0.140 0.000 2.231 264 V HA -0.248 3.872 4.120 0.000 0.000 0.240 264 V C 2.124 178.195 176.094 -0.039 0.000 1.039 264 V CA 2.457 64.694 62.300 -0.105 0.000 0.998 264 V CB -0.924 30.848 31.823 -0.085 0.000 0.639 264 V HN 0.589 nan 8.190 nan 0.000 0.451 265 N N 0.417 119.115 118.700 -0.004 0.000 2.069 265 N HA -0.268 4.472 4.740 0.000 0.000 0.196 265 N C 1.805 177.341 175.510 0.043 0.000 1.024 265 N CA 2.130 55.194 53.050 0.022 0.000 0.869 265 N CB -0.314 38.196 38.487 0.037 0.000 1.035 265 N HN 0.722 nan 8.380 nan 0.000 0.434 266 T N -1.157 113.444 114.554 0.079 0.000 2.915 266 T HA -0.084 4.266 4.350 0.000 0.000 0.269 266 T C 1.504 176.250 174.700 0.076 0.000 1.071 266 T CA 0.703 62.870 62.100 0.112 0.000 1.132 266 T CB -0.100 68.906 68.868 0.230 0.000 0.878 266 T HN 0.166 nan 8.240 nan 0.000 0.479 267 M N 0.665 120.285 119.600 0.034 0.000 2.581 267 M HA 0.325 4.805 4.480 0.000 0.000 0.224 267 M C 0.801 177.106 176.300 0.009 0.000 1.171 267 M CA 0.064 55.373 55.300 0.015 0.000 0.993 267 M CB -0.069 32.512 32.600 -0.033 0.000 1.685 267 M HN 0.073 nan 8.290 nan 0.000 0.479 268 R N -1.354 119.156 120.500 0.016 0.000 2.582 268 R HA 0.227 4.567 4.340 0.000 0.000 0.453 268 R C 0.872 177.183 176.300 0.018 0.000 0.969 268 R CA 0.354 56.460 56.100 0.011 0.000 1.113 268 R CB 0.643 30.944 30.300 0.002 0.000 1.507 268 R HN 0.475 nan 8.270 nan 0.000 0.587 269 G N 1.629 110.445 108.800 0.028 0.000 2.216 269 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 269 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 269 G C 0.421 175.339 174.900 0.030 0.000 0.981 269 G CA 0.537 45.655 45.100 0.029 0.000 0.658 269 G HN 0.383 nan 8.290 nan 0.000 0.539 270 I N 1.168 121.756 120.570 0.030 0.000 2.270 270 I HA 0.370 4.540 4.170 0.000 0.000 0.294 270 I C 0.550 176.692 176.117 0.041 0.000 1.164 270 I CA -0.467 60.850 61.300 0.030 0.000 1.680 270 I CB -0.198 37.816 38.000 0.023 0.000 1.494 270 I HN 0.080 nan 8.210 nan 0.000 0.767 271 V N 2.920 122.861 119.914 0.045 0.000 3.379 271 V HA -0.200 3.920 4.120 0.000 0.000 0.484 271 V C -0.060 176.075 176.094 0.070 0.000 0.682 271 V CA 0.009 62.342 62.300 0.056 0.000 2.029 271 V CB -0.842 31.014 31.823 0.055 0.000 2.475 271 V HN 0.651 nan 8.190 nan 0.000 0.502 272 K N 4.108 124.550 120.400 0.069 0.000 2.316 272 K HA 0.715 5.035 4.320 0.000 0.000 0.289 272 K C -0.372 176.272 176.600 0.073 0.000 1.070 272 K CA -0.123 56.211 56.287 0.078 0.000 0.928 272 K CB 1.435 33.971 32.500 0.061 0.000 1.039 272 K HN 0.577 nan 8.250 nan 0.000 0.480 273 V N 1.129 121.098 119.914 0.092 0.000 2.962 273 V HA 0.878 4.998 4.120 0.000 0.000 0.313 273 V C -0.966 175.032 176.094 -0.160 0.000 1.099 273 V CA -1.154 61.157 62.300 0.018 0.000 0.971 273 V CB 2.171 34.029 31.823 0.058 0.000 1.028 273 V HN 0.739 nan 8.190 nan 0.000 0.430 274 A N 1.959 124.526 122.820 -0.421 0.000 2.488 274 A HA 0.981 5.301 4.320 0.000 0.000 0.298 274 A C -0.738 176.437 177.584 -0.681 0.000 1.044 274 A CA -0.107 51.325 52.037 -1.008 0.000 0.693 274 A CB 1.826 20.535 19.000 -0.485 0.000 1.272 274 A HN 1.671 nan 8.150 nan 0.000 0.402 275 A N 1.006 123.341 122.820 -0.808 0.000 2.365 275 A HA 0.895 5.215 4.320 0.000 0.000 0.318 275 A C -0.338 177.222 177.584 -0.041 0.000 1.091 275 A CA -0.107 51.795 52.037 -0.226 0.000 0.763 275 A CB 1.343 20.312 19.000 -0.050 0.000 1.248 275 A HN 2.332 nan 8.150 nan 0.000 0.442 276 V N -0.802 119.139 119.914 0.044 0.000 3.049 276 V HA 0.607 4.727 4.120 0.000 0.000 0.309 276 V C -0.586 175.585 176.094 0.128 0.000 1.148 276 V CA -1.233 61.137 62.300 0.117 0.000 0.990 276 V CB 1.521 33.438 31.823 0.158 0.000 1.039 276 V HN 0.866 nan 8.190 nan 0.000 0.430 277 K N 2.066 122.545 120.400 0.132 0.000 2.355 277 K HA 0.639 4.959 4.320 0.000 0.000 0.270 277 K C 0.510 177.156 176.600 0.076 0.000 1.003 277 K CA 0.351 56.696 56.287 0.097 0.000 0.957 277 K CB 1.255 33.809 32.500 0.091 0.000 0.939 277 K HN 1.138 nan 8.250 nan 0.000 0.482 278 A N 4.265 127.081 122.820 -0.006 0.000 2.425 278 A HA 0.210 4.530 4.320 0.000 0.000 0.242 278 A C -2.047 175.456 177.584 -0.136 0.000 1.077 278 A CA -1.073 50.881 52.037 -0.139 0.000 0.781 278 A CB -0.332 18.601 19.000 -0.111 0.000 1.020 278 A HN 0.479 nan 8.150 nan 0.000 0.494 279 P HA 0.386 nan 4.420 nan 0.000 0.275 279 P C 0.694 177.972 177.300 -0.036 0.000 1.228 279 P CA 1.391 64.405 63.100 -0.142 0.000 0.786 279 P CB 0.689 32.215 31.700 -0.290 0.000 0.927 280 G N 2.014 110.857 108.800 0.073 0.000 2.645 280 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 280 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 280 G C -0.726 174.319 174.900 0.242 0.000 1.322 280 G CA 0.167 45.358 45.100 0.151 0.000 0.898 280 G HN 0.770 nan 8.290 nan 0.000 0.573 281 F N -2.972 116.982 119.950 0.006 0.000 2.789 281 F HA 0.804 5.331 4.527 0.000 0.000 0.319 281 F C 1.052 176.859 175.800 0.012 0.000 1.168 281 F CA 0.403 58.408 58.000 0.008 0.000 0.934 281 F CB 0.699 39.709 39.000 0.017 0.000 1.375 281 F HN 2.516 nan 8.300 nan 0.000 0.480 282 G N 1.138 109.862 108.800 -0.127 0.000 2.566 282 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 282 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 282 G C 0.239 175.034 174.900 -0.176 0.000 1.225 282 G CA 0.672 45.641 45.100 -0.220 0.000 0.966 282 G HN 0.913 nan 8.290 nan 0.000 0.560 283 D N 0.614 120.903 120.400 -0.185 0.000 2.103 283 D HA -0.071 4.569 4.640 0.000 0.000 0.199 283 D C 2.429 178.651 176.300 -0.131 0.000 0.978 283 D CA 1.445 55.373 54.000 -0.121 0.000 0.829 283 D CB -0.293 40.452 40.800 -0.092 0.000 0.981 283 D HN 0.653 nan 8.370 nan 0.000 0.464 284 R N 1.538 121.931 120.500 -0.178 0.000 2.249 284 R HA -0.096 4.244 4.340 0.000 0.000 0.230 284 R C 2.075 178.296 176.300 -0.132 0.000 1.121 284 R CA 0.952 56.962 56.100 -0.149 0.000 0.997 284 R CB -0.214 29.986 30.300 -0.166 0.000 0.867 284 R HN 0.071 nan 8.270 nan 0.000 0.465 285 R N 1.199 121.617 120.500 -0.138 0.000 2.090 285 R HA -0.057 4.283 4.340 0.000 0.000 0.228 285 R C 1.324 177.571 176.300 -0.088 0.000 1.110 285 R CA 1.463 57.505 56.100 -0.096 0.000 0.973 285 R CB -0.019 30.248 30.300 -0.055 0.000 0.869 285 R HN 0.283 nan 8.270 nan 0.000 0.440 286 K N 0.070 120.424 120.400 -0.077 0.000 2.211 286 K HA -0.016 4.304 4.320 0.000 0.000 0.203 286 K C 2.005 178.566 176.600 -0.065 0.000 1.050 286 K CA 1.088 57.338 56.287 -0.062 0.000 0.945 286 K CB 0.038 32.508 32.500 -0.050 0.000 0.732 286 K HN 0.219 nan 8.250 nan 0.000 0.451 287 A N 1.297 124.074 122.820 -0.072 0.000 1.930 287 A HA -0.047 4.273 4.320 0.000 0.000 0.215 287 A C 2.100 179.641 177.584 -0.071 0.000 1.176 287 A CA 0.965 52.963 52.037 -0.065 0.000 0.632 287 A CB -0.287 18.673 19.000 -0.067 0.000 0.819 287 A HN 0.127 nan 8.150 nan 0.000 0.445 288 M N -0.696 118.850 119.600 -0.089 0.000 2.254 288 M HA -0.003 4.477 4.480 0.000 0.000 0.265 288 M C 2.103 178.329 176.300 -0.124 0.000 1.066 288 M CA 0.995 56.231 55.300 -0.106 0.000 1.123 288 M CB -0.365 32.157 32.600 -0.131 0.000 1.388 288 M HN 0.377 nan 8.290 nan 0.000 0.425 289 L N 0.119 121.269 121.223 -0.122 0.000 2.042 289 L HA -0.265 4.075 4.340 0.000 0.000 0.210 289 L C 2.665 179.490 176.870 -0.074 0.000 1.076 289 L CA 1.495 56.266 54.840 -0.115 0.000 0.749 289 L CB -0.399 41.606 42.059 -0.089 0.000 0.893 289 L HN 0.327 nan 8.230 nan 0.000 0.432 290 Q N 0.170 119.935 119.800 -0.058 0.000 2.124 290 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 290 Q C 1.657 177.637 176.000 -0.034 0.000 0.977 290 Q CA 1.832 57.611 55.803 -0.039 0.000 0.850 290 Q CB -0.153 28.564 28.738 -0.035 0.000 0.901 290 Q HN 0.401 nan 8.270 nan 0.000 0.429 291 D N -0.147 120.228 120.400 -0.042 0.000 2.104 291 D HA -0.163 4.477 4.640 0.000 0.000 0.194 291 D C 1.845 178.134 176.300 -0.018 0.000 0.994 291 D CA 1.497 55.479 54.000 -0.029 0.000 0.830 291 D CB -0.209 40.571 40.800 -0.034 0.000 0.959 291 D HN 0.398 nan 8.370 nan 0.000 0.452 292 I N 1.022 121.574 120.570 -0.030 0.000 2.286 292 I HA -0.236 3.934 4.170 0.000 0.000 0.248 292 I C 2.501 178.622 176.117 0.007 0.000 1.115 292 I CA 0.877 62.175 61.300 -0.004 0.000 1.392 292 I CB -0.297 37.686 38.000 -0.029 0.000 1.065 292 I HN -0.080 nan 8.210 nan 0.000 0.418 293 A N 0.920 123.736 122.820 -0.006 0.000 1.865 293 A HA -0.230 4.090 4.320 0.000 0.000 0.217 293 A C 2.416 180.005 177.584 0.008 0.000 1.191 293 A CA 2.679 54.718 52.037 0.003 0.000 0.623 293 A CB -1.234 17.763 19.000 -0.005 0.000 0.826 293 A HN 0.381 nan 8.150 nan 0.000 0.444 294 T N 0.656 115.211 114.554 0.001 0.000 2.607 294 T HA -0.194 4.156 4.350 0.000 0.000 0.267 294 T C 1.863 176.569 174.700 0.009 0.000 1.049 294 T CA 1.467 63.569 62.100 0.003 0.000 1.162 294 T CB -0.532 68.335 68.868 -0.002 0.000 0.863 294 T HN 0.340 nan 8.240 nan 0.000 0.424 295 L N 1.704 122.934 121.223 0.012 0.000 2.081 295 L HA -0.140 4.200 4.340 0.000 0.000 0.212 295 L C 2.220 179.102 176.870 0.020 0.000 1.080 295 L CA 2.528 57.378 54.840 0.017 0.000 0.754 295 L CB -1.296 40.777 42.059 0.024 0.000 0.893 295 L HN 0.533 nan 8.230 nan 0.000 0.433 296 T N -4.255 110.315 114.554 0.026 0.000 3.069 296 T HA 0.284 4.634 4.350 0.000 0.000 0.252 296 T C 1.244 175.965 174.700 0.034 0.000 1.053 296 T CA 0.372 62.490 62.100 0.031 0.000 0.964 296 T CB 0.011 68.905 68.868 0.043 0.000 1.005 296 T HN 0.557 nan 8.240 nan 0.000 0.532 297 G N 0.599 109.415 108.800 0.027 0.000 2.273 297 G HA2 0.022 3.982 3.960 0.000 0.000 0.280 297 G HA3 0.022 3.982 3.960 0.000 0.000 0.280 297 G C 0.324 175.247 174.900 0.039 0.000 1.047 297 G CA -0.136 44.982 45.100 0.029 0.000 0.869 297 G HN 1.049 nan 8.290 nan 0.000 0.502 298 G N -1.730 107.092 108.800 0.036 0.000 2.597 298 G HA2 0.786 4.746 3.960 0.000 0.000 0.317 298 G HA3 0.786 4.746 3.960 0.000 0.000 0.317 298 G C -0.452 174.460 174.900 0.020 0.000 1.230 298 G CA 0.114 45.237 45.100 0.039 0.000 0.996 298 G HN 0.605 nan 8.290 nan 0.000 0.490 299 T N 0.202 114.765 114.554 0.015 0.000 2.807 299 T HA 0.439 4.789 4.350 0.000 0.000 0.279 299 T C -0.032 174.667 174.700 -0.001 0.000 0.993 299 T CA -0.290 61.812 62.100 0.004 0.000 0.970 299 T CB 1.720 70.588 68.868 0.001 0.000 0.950 299 T HN 0.343 nan 8.240 nan 0.000 0.441 300 V N 4.473 124.383 119.914 -0.007 0.000 2.555 300 V HA 0.265 4.385 4.120 0.000 0.000 0.286 300 V C 0.395 176.483 176.094 -0.010 0.000 1.044 300 V CA -0.338 61.955 62.300 -0.011 0.000 1.026 300 V CB 0.412 32.224 31.823 -0.018 0.000 0.981 300 V HN 0.788 nan 8.190 nan 0.000 0.480 301 I N 5.301 125.866 120.570 -0.009 0.000 2.316 301 I HA 0.209 4.379 4.170 0.000 0.000 0.286 301 I C 0.501 176.613 176.117 -0.008 0.000 1.107 301 I CA 0.121 61.416 61.300 -0.009 0.000 1.219 301 I CB 0.560 38.555 38.000 -0.008 0.000 1.455 301 I HN 0.718 nan 8.210 nan 0.000 0.498 302 S N 2.816 118.511 115.700 -0.009 0.000 2.508 302 S HA 0.352 4.822 4.470 0.000 0.000 0.284 302 S C 0.732 175.329 174.600 -0.006 0.000 1.192 302 S CA -0.809 57.386 58.200 -0.008 0.000 1.070 302 S CB 2.071 65.264 63.200 -0.011 0.000 1.004 302 S HN 0.544 nan 8.310 nan 0.000 0.493 303 E N 1.923 122.120 120.200 -0.004 0.000 2.072 303 E HA -0.173 4.177 4.350 0.000 0.000 0.191 303 E C 1.593 178.192 176.600 -0.003 0.000 0.985 303 E CA 1.330 57.729 56.400 -0.002 0.000 0.801 303 E CB -0.136 29.564 29.700 0.000 0.000 0.750 303 E HN 0.823 nan 8.360 nan 0.000 0.452 304 E N 0.917 121.115 120.200 -0.004 0.000 2.072 304 E HA -0.251 4.099 4.350 0.000 0.000 0.218 304 E C 2.009 178.606 176.600 -0.005 0.000 1.051 304 E CA 1.491 57.889 56.400 -0.004 0.000 0.880 304 E CB -0.355 29.341 29.700 -0.006 0.000 0.783 304 E HN 0.295 nan 8.360 nan 0.000 0.473 305 I N 0.160 120.726 120.570 -0.006 0.000 2.953 305 I HA -0.130 4.040 4.170 0.000 0.000 0.271 305 I C 1.267 177.381 176.117 -0.005 0.000 1.286 305 I CA 0.814 62.110 61.300 -0.006 0.000 1.449 305 I CB -0.668 37.328 38.000 -0.007 0.000 1.086 305 I HN 0.402 nan 8.210 nan 0.000 0.483 306 G N 1.284 110.082 108.800 -0.004 0.000 2.171 306 G HA2 -0.263 3.697 3.960 0.000 0.000 0.238 306 G HA3 -0.263 3.697 3.960 0.000 0.000 0.238 306 G C 0.113 175.011 174.900 -0.004 0.000 1.039 306 G CA -0.326 44.772 45.100 -0.004 0.000 0.759 306 G HN 0.277 nan 8.290 nan 0.000 0.501 307 M N 0.159 119.756 119.600 -0.005 0.000 2.277 307 M HA 0.500 4.980 4.480 0.000 0.000 0.350 307 M C 0.319 176.616 176.300 -0.005 0.000 1.180 307 M CA -0.054 55.242 55.300 -0.006 0.000 1.103 307 M CB 1.157 33.753 32.600 -0.007 0.000 1.577 307 M HN 0.241 nan 8.290 nan 0.000 0.459 308 E N 1.916 122.112 120.200 -0.006 0.000 2.212 308 E HA 0.288 4.638 4.350 0.000 0.000 0.268 308 E C 0.203 176.798 176.600 -0.008 0.000 0.902 308 E CA -0.494 55.903 56.400 -0.006 0.000 0.779 308 E CB 2.206 31.903 29.700 -0.006 0.000 1.172 308 E HN 0.665 nan 8.360 nan 0.000 0.409 309 L N 1.792 123.011 121.223 -0.007 0.000 2.201 309 L HA -0.183 4.157 4.340 0.000 0.000 0.212 309 L C 1.606 178.469 176.870 -0.013 0.000 1.105 309 L CA 1.173 56.008 54.840 -0.009 0.000 0.775 309 L CB -0.144 41.912 42.059 -0.004 0.000 0.913 309 L HN 0.571 nan 8.230 nan 0.000 0.440 310 E N 0.216 120.410 120.200 -0.010 0.000 2.106 310 E HA -0.160 4.190 4.350 0.000 0.000 0.192 310 E C 1.663 178.253 176.600 -0.016 0.000 0.984 310 E CA 0.917 57.309 56.400 -0.012 0.000 0.806 310 E CB 0.013 29.708 29.700 -0.009 0.000 0.750 310 E HN 0.279 nan 8.360 nan 0.000 0.458 311 K N 0.457 120.848 120.400 -0.015 0.000 2.505 311 K HA 0.238 4.558 4.320 0.000 0.000 0.192 311 K C 0.059 176.646 176.600 -0.022 0.000 1.025 311 K CA 0.115 56.392 56.287 -0.017 0.000 1.086 311 K CB 0.486 32.978 32.500 -0.013 0.000 0.840 311 K HN 0.014 nan 8.250 nan 0.000 0.514 312 A N 2.255 125.060 122.820 -0.026 0.000 2.409 312 A HA 0.203 4.523 4.320 0.000 0.000 0.267 312 A C 0.504 178.057 177.584 -0.050 0.000 1.127 312 A CA -0.250 51.766 52.037 -0.034 0.000 0.795 312 A CB 0.118 19.098 19.000 -0.033 0.000 1.061 312 A HN 0.262 nan 8.150 nan 0.000 0.502 313 T N 0.467 114.987 114.554 -0.056 0.000 2.940 313 T HA 0.495 4.845 4.350 0.000 0.000 0.288 313 T C 1.098 175.730 174.700 -0.114 0.000 1.033 313 T CA -0.788 61.268 62.100 -0.075 0.000 1.033 313 T CB 0.867 69.703 68.868 -0.053 0.000 1.079 313 T HN 0.387 nan 8.240 nan 0.000 0.496 314 L N 0.296 121.419 121.223 -0.166 0.000 2.197 314 L HA -0.145 4.195 4.340 0.000 0.000 0.215 314 L C 2.834 179.601 176.870 -0.173 0.000 1.095 314 L CA 1.775 56.442 54.840 -0.288 0.000 0.764 314 L CB -0.360 41.507 42.059 -0.322 0.000 0.897 314 L HN 0.903 nan 8.230 nan 0.000 0.436 315 E N -0.301 119.853 120.200 -0.077 0.000 2.216 315 E HA -0.197 4.153 4.350 0.000 0.000 0.192 315 E C 1.376 177.974 176.600 -0.005 0.000 0.988 315 E CA 0.737 57.127 56.400 -0.016 0.000 0.834 315 E CB 0.197 29.893 29.700 -0.006 0.000 0.772 315 E HN 0.467 nan 8.360 nan 0.000 0.479 316 D N 0.283 120.667 120.400 -0.026 0.000 2.264 316 D HA -0.074 4.566 4.640 0.000 0.000 0.208 316 D C 0.163 176.466 176.300 0.004 0.000 0.966 316 D CA 0.382 54.375 54.000 -0.012 0.000 0.864 316 D CB 0.112 40.898 40.800 -0.023 0.000 0.933 316 D HN 0.139 nan 8.370 nan 0.000 0.499 317 L N 0.821 122.042 121.223 -0.003 0.000 2.426 317 L HA 0.247 4.587 4.340 0.000 0.000 0.271 317 L C 1.446 178.402 176.870 0.143 0.000 1.169 317 L CA 0.099 54.973 54.840 0.057 0.000 0.836 317 L CB 0.727 42.785 42.059 -0.001 0.000 1.112 317 L HN -0.166 nan 8.230 nan 0.000 0.465 318 G N 1.709 110.592 108.800 0.138 0.000 2.588 318 G HA2 0.511 4.471 3.960 0.000 0.000 0.281 318 G HA3 0.511 4.471 3.960 0.000 0.000 0.281 318 G C -0.970 174.021 174.900 0.152 0.000 1.236 318 G CA -0.227 44.944 45.100 0.117 0.000 0.969 318 G HN 0.577 nan 8.290 nan 0.000 0.504 319 Q N -1.743 118.101 119.800 0.073 0.000 2.386 319 Q HA 0.555 4.895 4.340 0.000 0.000 0.274 319 Q C -1.370 174.614 176.000 -0.026 0.000 1.011 319 Q CA -0.695 55.107 55.803 -0.002 0.000 0.867 319 Q CB 2.075 30.793 28.738 -0.033 0.000 1.409 319 Q HN 1.049 nan 8.270 nan 0.000 0.395 320 A N 2.338 125.123 122.820 -0.058 0.000 2.594 320 A HA 0.415 4.735 4.320 0.000 0.000 0.295 320 A C -0.433 177.112 177.584 -0.065 0.000 1.071 320 A CA -0.626 51.385 52.037 -0.043 0.000 0.685 320 A CB 1.583 20.573 19.000 -0.016 0.000 1.285 320 A HN 0.819 nan 8.150 nan 0.000 0.405 321 K N -0.345 120.025 120.400 -0.051 0.000 2.152 321 K HA -0.086 4.234 4.320 0.000 0.000 0.206 321 K C 0.790 177.361 176.600 -0.048 0.000 1.048 321 K CA 1.552 57.807 56.287 -0.053 0.000 0.933 321 K CB 0.084 32.561 32.500 -0.038 0.000 0.721 321 K HN 0.571 nan 8.250 nan 0.000 0.447 322 R N -0.486 119.991 120.500 -0.039 0.000 2.664 322 R HA 0.214 4.554 4.340 0.000 0.000 0.266 322 R C -2.070 174.212 176.300 -0.029 0.000 1.046 322 R CA -0.626 55.454 56.100 -0.033 0.000 0.885 322 R CB 1.903 32.187 30.300 -0.028 0.000 1.254 322 R HN -0.056 nan 8.270 nan 0.000 0.465 323 V N 0.041 119.938 119.914 -0.028 0.000 2.808 323 V HA 0.813 4.933 4.120 0.000 0.000 0.308 323 V C -1.423 174.651 176.094 -0.033 0.000 1.099 323 V CA -0.674 61.606 62.300 -0.033 0.000 0.920 323 V CB 2.054 33.862 31.823 -0.026 0.000 1.014 323 V HN 0.441 nan 8.190 nan 0.000 0.425 324 V N 5.514 125.399 119.914 -0.048 0.000 2.604 324 V HA 0.635 4.755 4.120 0.000 0.000 0.305 324 V C -0.369 175.692 176.094 -0.054 0.000 1.043 324 V CA -0.403 61.877 62.300 -0.034 0.000 0.888 324 V CB 1.831 33.636 31.823 -0.031 0.000 0.995 324 V HN 0.873 nan 8.190 nan 0.000 0.429 325 I N 4.154 124.720 120.570 -0.006 0.000 2.447 325 I HA 0.466 4.636 4.170 0.000 0.000 0.287 325 I C -0.105 176.051 176.117 0.065 0.000 1.023 325 I CA -0.484 60.815 61.300 -0.002 0.000 1.083 325 I CB 1.923 39.951 38.000 0.047 0.000 1.245 325 I HN 0.546 nan 8.210 nan 0.000 0.434 326 N N 4.213 122.886 118.700 -0.045 0.000 2.531 326 N HA 0.230 4.970 4.740 0.000 0.000 0.301 326 N C 0.931 176.205 175.510 -0.393 0.000 1.310 326 N CA -0.411 52.601 53.050 -0.064 0.000 0.949 326 N CB 0.654 39.092 38.487 -0.082 0.000 1.111 326 N HN 0.523 nan 8.380 nan 0.000 0.565 327 K N 0.003 120.169 120.400 -0.391 0.000 2.296 327 K HA -0.074 4.246 4.320 0.000 0.000 0.200 327 K C -0.570 175.738 176.600 -0.487 0.000 1.048 327 K CA 1.311 57.185 56.287 -0.689 0.000 0.966 327 K CB 0.100 32.485 32.500 -0.193 0.000 0.754 327 K HN 0.586 nan 8.250 nan 0.000 0.466 328 D N -1.402 118.830 120.400 -0.280 0.000 2.783 328 D HA 0.095 4.735 4.640 0.000 0.000 0.306 328 D C -0.902 175.323 176.300 -0.125 0.000 1.633 328 D CA -0.461 53.438 54.000 -0.168 0.000 0.796 328 D CB 0.742 41.487 40.800 -0.093 0.000 1.230 328 D HN -0.175 nan 8.370 nan 0.000 0.441 329 T N -0.149 114.305 114.554 -0.167 0.000 3.105 329 T HA 0.553 4.903 4.350 0.000 0.000 0.321 329 T C -1.236 173.303 174.700 -0.267 0.000 1.135 329 T CA -0.365 61.625 62.100 -0.184 0.000 1.053 329 T CB 2.046 70.835 68.868 -0.131 0.000 1.133 329 T HN -0.071 nan 8.240 nan 0.000 0.463 330 T N 2.405 116.666 114.554 -0.487 0.000 2.812 330 T HA 0.664 5.014 4.350 0.000 0.000 0.282 330 T C -0.499 173.821 174.700 -0.632 0.000 0.990 330 T CA -0.526 61.206 62.100 -0.613 0.000 0.960 330 T CB 1.544 69.822 68.868 -0.983 0.000 0.948 330 T HN 0.603 nan 8.240 nan 0.000 0.438 331 T N 3.771 118.124 114.554 -0.335 0.000 2.881 331 T HA 0.604 4.954 4.350 0.000 0.000 0.291 331 T C -0.602 174.027 174.700 -0.118 0.000 0.990 331 T CA -0.691 61.281 62.100 -0.214 0.000 0.976 331 T CB 0.141 68.925 68.868 -0.140 0.000 0.970 331 T HN 0.485 nan 8.240 nan 0.000 0.438 332 I N 6.135 126.669 120.570 -0.060 0.000 2.312 332 I HA 0.393 4.563 4.170 0.000 0.000 0.291 332 I C -0.190 175.922 176.117 -0.008 0.000 1.031 332 I CA -0.685 60.611 61.300 -0.007 0.000 1.293 332 I CB 1.063 39.097 38.000 0.056 0.000 1.403 332 I HN 0.577 nan 8.210 nan 0.000 0.484 333 I N 6.152 126.713 120.570 -0.016 0.000 2.330 333 I HA 0.223 4.393 4.170 0.000 0.000 0.289 333 I C -0.447 175.662 176.117 -0.015 0.000 1.001 333 I CA -0.299 60.991 61.300 -0.017 0.000 1.193 333 I CB 1.001 38.987 38.000 -0.023 0.000 1.345 333 I HN 0.587 nan 8.210 nan 0.000 0.461 334 D N 4.821 125.216 120.400 -0.010 0.000 3.515 334 D HA -0.103 4.537 4.640 0.000 0.000 0.247 334 D C 0.173 176.467 176.300 -0.010 0.000 1.084 334 D CA 0.928 54.921 54.000 -0.011 0.000 1.030 334 D CB -0.249 40.541 40.800 -0.016 0.000 0.946 334 D HN 0.792 nan 8.370 nan 0.000 0.420 335 G N 0.425 109.224 108.800 -0.001 0.000 2.572 335 G HA2 0.420 4.380 3.960 0.000 0.000 0.261 335 G HA3 0.420 4.380 3.960 0.000 0.000 0.261 335 G C 1.290 176.190 174.900 -0.001 0.000 1.197 335 G CA -0.272 44.829 45.100 0.002 0.000 0.870 335 G HN 0.411 nan 8.290 nan 0.000 0.548 336 V N 1.231 121.145 119.914 0.001 0.000 3.406 336 V HA 0.130 4.250 4.120 0.000 0.000 0.263 336 V C 2.059 178.157 176.094 0.007 0.000 1.172 336 V CA 0.579 62.880 62.300 0.001 0.000 1.140 336 V CB -0.769 31.055 31.823 0.002 0.000 0.784 336 V HN 0.858 nan 8.190 nan 0.000 0.467 337 G N 1.427 110.234 108.800 0.011 0.000 2.257 337 G HA2 0.002 3.962 3.960 0.000 0.000 0.235 337 G HA3 0.002 3.962 3.960 0.000 0.000 0.235 337 G C -0.007 174.897 174.900 0.007 0.000 1.225 337 G CA -0.103 45.004 45.100 0.011 0.000 0.878 337 G HN 0.303 nan 8.290 nan 0.000 0.505 338 E N 1.927 122.131 120.200 0.006 0.000 2.360 338 E HA 0.022 4.372 4.350 0.000 0.000 0.269 338 E C 1.485 178.087 176.600 0.003 0.000 1.022 338 E CA -0.121 56.281 56.400 0.004 0.000 0.887 338 E CB 0.999 30.702 29.700 0.004 0.000 0.990 338 E HN 0.711 nan 8.360 nan 0.000 0.426 339 E N 2.096 122.297 120.200 0.001 0.000 2.147 339 E HA -0.292 4.058 4.350 0.000 0.000 0.199 339 E C 1.702 178.302 176.600 -0.000 0.000 1.005 339 E CA 1.522 57.922 56.400 0.000 0.000 0.810 339 E CB -0.055 29.645 29.700 -0.001 0.000 0.736 339 E HN 0.590 nan 8.360 nan 0.000 0.460 340 A N 1.789 124.610 122.820 0.000 0.000 1.873 340 A HA -0.225 4.095 4.320 0.000 0.000 0.218 340 A C 2.444 180.028 177.584 -0.001 0.000 1.193 340 A CA 2.196 54.233 52.037 -0.000 0.000 0.629 340 A CB -0.855 18.145 19.000 0.000 0.000 0.826 340 A HN 0.328 nan 8.150 nan 0.000 0.447 341 A N -0.106 122.714 122.820 0.000 0.000 1.835 341 A HA -0.103 4.217 4.320 0.000 0.000 0.215 341 A C 2.149 179.732 177.584 -0.001 0.000 1.199 341 A CA 1.603 53.640 52.037 -0.000 0.000 0.615 341 A CB -0.820 18.181 19.000 0.002 0.000 0.838 341 A HN 0.501 nan 8.150 nan 0.000 0.444 342 I N -0.698 119.872 120.570 -0.000 0.000 2.145 342 I HA -0.323 3.847 4.170 0.000 0.000 0.244 342 I C 2.768 178.883 176.117 -0.003 0.000 1.075 342 I CA 2.022 63.322 61.300 -0.001 0.000 1.332 342 I CB -0.333 37.668 38.000 0.001 0.000 1.033 342 I HN 0.400 nan 8.210 nan 0.000 0.410 343 Q N 1.100 120.899 119.800 -0.002 0.000 2.297 343 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 343 Q C 1.951 177.948 176.000 -0.005 0.000 0.962 343 Q CA 1.675 57.476 55.803 -0.004 0.000 0.879 343 Q CB -0.432 28.304 28.738 -0.003 0.000 0.947 343 Q HN 0.488 nan 8.270 nan 0.000 0.462 344 G N -0.475 108.322 108.800 -0.005 0.000 2.494 344 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 344 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 344 G C 1.554 176.449 174.900 -0.007 0.000 1.140 344 G CA 0.476 45.573 45.100 -0.006 0.000 0.801 344 G HN 0.274 nan 8.290 nan 0.000 0.536 345 R N 0.576 121.072 120.500 -0.008 0.000 2.066 345 R HA 0.024 4.364 4.340 0.000 0.000 0.232 345 R C 2.520 178.813 176.300 -0.012 0.000 1.131 345 R CA 1.438 57.532 56.100 -0.010 0.000 0.955 345 R CB -0.989 29.306 30.300 -0.010 0.000 0.851 345 R HN 0.153 nan 8.270 nan 0.000 0.432 346 V N 1.147 121.055 119.914 -0.010 0.000 2.332 346 V HA -0.255 3.865 4.120 0.000 0.000 0.248 346 V C 2.378 178.465 176.094 -0.011 0.000 1.055 346 V CA 1.978 64.272 62.300 -0.011 0.000 1.038 346 V CB -1.058 30.760 31.823 -0.008 0.000 0.651 346 V HN 0.553 nan 8.190 nan 0.000 0.450 347 A N -0.682 122.132 122.820 -0.010 0.000 1.865 347 A HA -0.330 3.990 4.320 0.000 0.000 0.217 347 A C 2.164 179.741 177.584 -0.011 0.000 1.191 347 A CA 2.273 54.304 52.037 -0.009 0.000 0.623 347 A CB -0.559 18.437 19.000 -0.008 0.000 0.826 347 A HN 0.642 nan 8.150 nan 0.000 0.444 348 Q N -0.456 119.337 119.800 -0.012 0.000 1.985 348 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 348 Q C 2.149 178.139 176.000 -0.017 0.000 0.996 348 Q CA 1.867 57.662 55.803 -0.014 0.000 0.851 348 Q CB -0.462 28.267 28.738 -0.015 0.000 0.921 348 Q HN 0.741 nan 8.270 nan 0.000 0.418 349 I N 0.343 120.902 120.570 -0.019 0.000 2.151 349 I HA -0.341 3.829 4.170 0.000 0.000 0.243 349 I C 2.651 178.755 176.117 -0.023 0.000 1.080 349 I CA 1.399 62.684 61.300 -0.024 0.000 1.339 349 I CB -0.371 37.613 38.000 -0.026 0.000 1.039 349 I HN 0.184 nan 8.210 nan 0.000 0.409 350 R N 0.628 121.117 120.500 -0.019 0.000 2.105 350 R HA -0.242 4.098 4.340 0.000 0.000 0.239 350 R C 2.415 178.706 176.300 -0.015 0.000 1.135 350 R CA 1.711 57.801 56.100 -0.017 0.000 0.967 350 R CB -0.228 30.064 30.300 -0.013 0.000 0.861 350 R HN 0.430 nan 8.270 nan 0.000 0.442 351 Q N 0.027 119.819 119.800 -0.014 0.000 2.123 351 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 351 Q C 1.828 177.820 176.000 -0.014 0.000 0.966 351 Q CA 1.345 57.140 55.803 -0.012 0.000 0.845 351 Q CB 0.146 28.877 28.738 -0.011 0.000 0.907 351 Q HN 0.513 nan 8.270 nan 0.000 0.439 352 Q N 0.136 119.926 119.800 -0.017 0.000 2.234 352 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 352 Q C 1.960 177.948 176.000 -0.020 0.000 0.980 352 Q CA 1.061 56.852 55.803 -0.019 0.000 0.869 352 Q CB -0.049 28.674 28.738 -0.024 0.000 0.912 352 Q HN 0.487 nan 8.270 nan 0.000 0.436 353 I N 0.815 121.372 120.570 -0.022 0.000 2.756 353 I HA -0.211 3.959 4.170 0.000 0.000 0.262 353 I C 1.868 177.975 176.117 -0.016 0.000 1.225 353 I CA 0.610 61.897 61.300 -0.023 0.000 1.472 353 I CB -0.150 37.836 38.000 -0.023 0.000 1.094 353 I HN 0.187 nan 8.210 nan 0.000 0.454 354 E N 1.183 121.375 120.200 -0.013 0.000 2.021 354 E HA -0.152 4.198 4.350 0.000 0.000 0.189 354 E C 1.818 178.414 176.600 -0.007 0.000 0.980 354 E CA 1.012 57.407 56.400 -0.009 0.000 0.803 354 E CB -0.423 29.272 29.700 -0.008 0.000 0.766 354 E HN 0.533 nan 8.360 nan 0.000 0.449 355 E N 1.452 121.647 120.200 -0.008 0.000 2.401 355 E HA 0.013 4.363 4.350 0.000 0.000 0.199 355 E C 0.454 177.051 176.600 -0.005 0.000 1.023 355 E CA 0.281 56.677 56.400 -0.006 0.000 0.859 355 E CB -0.119 29.576 29.700 -0.007 0.000 0.780 355 E HN 0.110 nan 8.360 nan 0.000 0.523 356 A N 1.779 124.595 122.820 -0.007 0.000 2.553 356 A HA -0.014 4.306 4.320 0.000 0.000 0.258 356 A C 1.163 178.749 177.584 0.003 0.000 1.069 356 A CA 0.605 52.639 52.037 -0.005 0.000 0.767 356 A CB -0.198 18.795 19.000 -0.012 0.000 0.997 356 A HN 0.248 nan 8.150 nan 0.000 0.512 357 T N -0.352 114.207 114.554 0.009 0.000 3.145 357 T HA 0.417 4.767 4.350 0.000 0.000 0.255 357 T C 0.345 175.061 174.700 0.025 0.000 1.039 357 T CA 0.344 62.453 62.100 0.014 0.000 0.928 357 T CB -0.244 68.632 68.868 0.013 0.000 1.029 357 T HN 0.928 nan 8.240 nan 0.000 0.554 358 S N -0.163 115.557 115.700 0.033 0.000 2.572 358 S HA 0.327 4.797 4.470 0.000 0.000 0.274 358 S C -0.035 174.601 174.600 0.061 0.000 1.150 358 S CA -0.624 57.611 58.200 0.058 0.000 0.944 358 S CB 1.510 64.766 63.200 0.092 0.000 1.071 358 S HN 0.060 nan 8.310 nan 0.000 0.479 359 D N 2.372 122.813 120.400 0.068 0.000 2.149 359 D HA -0.125 4.515 4.640 0.000 0.000 0.198 359 D C 1.296 177.641 176.300 0.074 0.000 0.990 359 D CA 1.592 55.627 54.000 0.059 0.000 0.839 359 D CB -0.188 40.649 40.800 0.061 0.000 0.948 359 D HN 0.743 nan 8.370 nan 0.000 0.460 360 Y N 1.972 122.273 120.300 0.003 0.000 2.145 360 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 360 Y C 1.604 177.503 175.900 -0.003 0.000 1.145 360 Y CA 1.802 59.904 58.100 0.004 0.000 1.148 360 Y CB -0.236 38.228 38.460 0.007 0.000 0.981 360 Y HN -0.160 nan 8.280 nan 0.000 0.507 361 D N -0.425 119.961 120.400 -0.024 0.000 2.144 361 D HA -0.144 4.496 4.640 0.000 0.000 0.199 361 D C 2.231 178.454 176.300 -0.128 0.000 0.984 361 D CA 1.344 55.280 54.000 -0.106 0.000 0.834 361 D CB -0.297 40.508 40.800 0.009 0.000 0.955 361 D HN 0.306 nan 8.370 nan 0.000 0.465 362 R N 0.798 121.252 120.500 -0.075 0.000 2.075 362 R HA -0.117 4.223 4.340 0.000 0.000 0.232 362 R C 1.791 178.037 176.300 -0.091 0.000 1.126 362 R CA 1.219 57.281 56.100 -0.063 0.000 0.963 362 R CB 0.060 30.342 30.300 -0.030 0.000 0.858 362 R HN 0.235 nan 8.270 nan 0.000 0.435 363 E N 0.229 120.358 120.200 -0.118 0.000 2.051 363 E HA -0.187 4.163 4.350 0.000 0.000 0.192 363 E C 1.996 178.499 176.600 -0.162 0.000 0.991 363 E CA 0.934 57.261 56.400 -0.122 0.000 0.799 363 E CB 0.026 29.657 29.700 -0.115 0.000 0.748 363 E HN 0.165 nan 8.360 nan 0.000 0.449 364 K N 0.901 121.137 120.400 -0.274 0.000 2.063 364 K HA -0.129 4.191 4.320 0.000 0.000 0.208 364 K C 2.270 178.780 176.600 -0.149 0.000 1.048 364 K CA 0.921 57.056 56.287 -0.255 0.000 0.928 364 K CB -0.530 31.741 32.500 -0.382 0.000 0.713 364 K HN 0.193 nan 8.250 nan 0.000 0.442 365 L N 0.866 122.012 121.223 -0.129 0.000 2.046 365 L HA -0.210 4.130 4.340 0.000 0.000 0.208 365 L C 2.643 179.474 176.870 -0.064 0.000 1.077 365 L CA 1.254 56.044 54.840 -0.084 0.000 0.747 365 L CB -0.380 41.638 42.059 -0.069 0.000 0.896 365 L HN 0.239 nan 8.230 nan 0.000 0.432 366 Q N -0.316 119.446 119.800 -0.064 0.000 2.135 366 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 366 Q C 2.134 178.110 176.000 -0.040 0.000 0.981 366 Q CA 1.540 57.316 55.803 -0.045 0.000 0.856 366 Q CB -0.028 28.685 28.738 -0.042 0.000 0.902 366 Q HN 0.488 nan 8.270 nan 0.000 0.425 367 E N 0.172 120.342 120.200 -0.050 0.000 2.038 367 E HA -0.203 4.147 4.350 0.000 0.000 0.195 367 E C 2.085 178.670 176.600 -0.026 0.000 1.000 367 E CA 0.903 57.282 56.400 -0.035 0.000 0.803 367 E CB 0.011 29.685 29.700 -0.043 0.000 0.750 367 E HN 0.263 nan 8.360 nan 0.000 0.448 368 R N 0.308 120.787 120.500 -0.036 0.000 2.083 368 R HA -0.152 4.188 4.340 0.000 0.000 0.237 368 R C 2.652 178.940 176.300 -0.019 0.000 1.137 368 R CA 1.750 57.834 56.100 -0.028 0.000 0.951 368 R CB -0.677 29.599 30.300 -0.041 0.000 0.851 368 R HN 0.220 nan 8.270 nan 0.000 0.434 369 V N -1.337 118.563 119.914 -0.023 0.000 2.343 369 V HA -0.122 3.998 4.120 0.000 0.000 0.247 369 V C 2.438 178.526 176.094 -0.011 0.000 1.051 369 V CA 1.651 63.941 62.300 -0.016 0.000 1.036 369 V CB -1.205 30.607 31.823 -0.018 0.000 0.654 369 V HN 0.253 nan 8.190 nan 0.000 0.451 370 A N 0.786 123.599 122.820 -0.012 0.000 1.873 370 A HA -0.273 4.047 4.320 0.000 0.000 0.218 370 A C 2.360 179.944 177.584 -0.001 0.000 1.193 370 A CA 2.622 54.655 52.037 -0.007 0.000 0.629 370 A CB -0.687 18.308 19.000 -0.008 0.000 0.826 370 A HN 0.614 nan 8.150 nan 0.000 0.447 371 K N -1.241 119.162 120.400 0.003 0.000 2.009 371 K HA -0.128 4.192 4.320 0.000 0.000 0.210 371 K C 1.955 178.563 176.600 0.014 0.000 1.049 371 K CA 1.436 57.732 56.287 0.015 0.000 0.929 371 K CB -0.397 32.120 32.500 0.028 0.000 0.714 371 K HN 0.320 nan 8.250 nan 0.000 0.440 372 L N 0.854 122.082 121.223 0.008 0.000 1.976 372 L HA -0.166 4.174 4.340 0.000 0.000 0.209 372 L C 2.317 179.189 176.870 0.003 0.000 1.071 372 L CA 2.008 56.851 54.840 0.006 0.000 0.746 372 L CB -0.922 41.136 42.059 -0.000 0.000 0.890 372 L HN 0.175 nan 8.230 nan 0.000 0.432 373 A N -1.108 121.711 122.820 -0.001 0.000 1.969 373 A HA -0.036 4.284 4.320 0.000 0.000 0.218 373 A C 2.326 179.909 177.584 -0.002 0.000 1.169 373 A CA 1.385 53.421 52.037 -0.002 0.000 0.635 373 A CB -1.327 17.670 19.000 -0.005 0.000 0.810 373 A HN 0.500 nan 8.150 nan 0.000 0.445 374 G N -0.747 108.052 108.800 -0.001 0.000 2.446 374 G HA2 0.284 4.244 3.960 0.000 0.000 0.217 374 G HA3 0.284 4.244 3.960 0.000 0.000 0.217 374 G C 1.285 176.184 174.900 -0.002 0.000 1.168 374 G CA 1.063 46.161 45.100 -0.002 0.000 0.771 374 G HN 1.762 nan 8.290 nan 0.000 0.551 375 G N -1.951 106.850 108.800 0.001 0.000 2.632 375 G HA2 0.071 4.031 3.960 0.000 0.000 0.224 375 G HA3 0.071 4.031 3.960 0.000 0.000 0.224 375 G C -0.719 174.179 174.900 -0.003 0.000 1.341 375 G CA -0.220 44.880 45.100 -0.000 0.000 0.880 375 G HN 1.185 nan 8.290 nan 0.000 0.566 376 V N 0.157 120.067 119.914 -0.007 0.000 2.733 376 V HA 0.724 4.844 4.120 0.000 0.000 0.306 376 V C 0.647 176.733 176.094 -0.013 0.000 1.084 376 V CA -0.076 62.216 62.300 -0.012 0.000 0.905 376 V CB 1.411 33.225 31.823 -0.014 0.000 1.010 376 V HN 2.228 nan 8.190 nan 0.000 0.424 377 A N 4.066 126.877 122.820 -0.016 0.000 2.354 377 A HA 0.771 5.091 4.320 0.000 0.000 0.269 377 A C -0.515 177.059 177.584 -0.016 0.000 1.109 377 A CA -0.303 51.726 52.037 -0.015 0.000 0.800 377 A CB 0.852 19.843 19.000 -0.015 0.000 1.045 377 A HN 0.835 nan 8.150 nan 0.000 0.489 378 V N 4.360 124.265 119.914 -0.014 0.000 2.443 378 V HA 0.305 4.425 4.120 0.000 0.000 0.293 378 V C -0.358 175.729 176.094 -0.012 0.000 1.021 378 V CA -0.112 62.180 62.300 -0.014 0.000 0.848 378 V CB 1.217 33.032 31.823 -0.014 0.000 0.998 378 V HN 0.743 nan 8.190 nan 0.000 0.424 379 I N 5.031 125.594 120.570 -0.011 0.000 2.321 379 I HA 0.421 4.591 4.170 0.000 0.000 0.291 379 I C 0.132 176.244 176.117 -0.008 0.000 0.998 379 I CA -0.462 60.832 61.300 -0.009 0.000 1.227 379 I CB 1.240 39.235 38.000 -0.008 0.000 1.368 379 I HN 0.465 nan 8.210 nan 0.000 0.466 380 K N 6.044 126.439 120.400 -0.007 0.000 2.293 380 K HA 0.447 4.767 4.320 0.000 0.000 0.267 380 K C -0.907 175.690 176.600 -0.005 0.000 1.010 380 K CA -0.670 55.613 56.287 -0.006 0.000 0.875 380 K CB 2.151 34.647 32.500 -0.007 0.000 1.106 380 K HN 0.324 nan 8.250 nan 0.000 0.450 381 V N 2.900 122.811 119.914 -0.004 0.000 2.405 381 V HA 0.198 4.318 4.120 0.000 0.000 0.264 381 V C 0.865 176.957 176.094 -0.003 0.000 1.048 381 V CA -0.637 61.661 62.300 -0.003 0.000 0.966 381 V CB 0.753 32.575 31.823 -0.002 0.000 1.015 381 V HN 0.883 nan 8.190 nan 0.000 0.477 382 G N 2.898 111.696 108.800 -0.003 0.000 2.477 382 G HA2 0.615 4.575 3.960 0.000 0.000 0.304 382 G HA3 0.615 4.575 3.960 0.000 0.000 0.304 382 G C 0.381 175.279 174.900 -0.003 0.000 1.175 382 G CA 0.197 45.295 45.100 -0.003 0.000 0.907 382 G HN 1.080 nan 8.290 nan 0.000 0.509 383 A N -0.793 122.026 122.820 -0.003 0.000 2.249 383 A HA 0.692 5.012 4.320 0.000 0.000 0.157 383 A C 0.903 178.486 177.584 -0.002 0.000 1.879 383 A CA 1.149 53.184 52.037 -0.002 0.000 1.424 383 A CB -0.532 18.467 19.000 -0.002 0.000 1.616 383 A HN 2.697 nan 8.150 nan 0.000 0.377 384 A N 0.142 122.960 122.820 -0.002 0.000 1.856 384 A HA 0.505 4.825 4.320 0.000 0.000 0.234 384 A C 0.855 178.438 177.584 -0.002 0.000 1.328 384 A CA 1.185 53.220 52.037 -0.002 0.000 0.673 384 A CB -2.454 16.545 19.000 -0.002 0.000 1.190 384 A HN 3.192 nan 8.150 nan 0.000 0.248 385 T N -1.216 113.336 114.554 -0.002 0.000 0.701 385 T HA -0.024 4.326 4.350 0.000 0.000 0.759 385 T C 0.260 174.959 174.700 -0.002 0.000 0.989 385 T CA 1.254 63.353 62.100 -0.002 0.000 4.005 385 T CB -1.330 67.537 68.868 -0.002 0.000 2.266 385 T HN 1.972 nan 8.240 nan 0.000 0.398 386 E N 1.522 121.721 120.200 -0.002 0.000 2.114 386 E HA -0.200 4.150 4.350 0.000 0.000 0.199 386 E C 2.028 178.627 176.600 -0.002 0.000 1.008 386 E CA 2.471 58.870 56.400 -0.002 0.000 0.810 386 E CB -0.156 29.543 29.700 -0.002 0.000 0.739 386 E HN 0.694 nan 8.360 nan 0.000 0.456 387 V N 1.187 121.100 119.914 -0.002 0.000 2.233 387 V HA -0.294 3.826 4.120 0.000 0.000 0.247 387 V C 2.172 178.265 176.094 -0.001 0.000 1.050 387 V CA 2.419 64.718 62.300 -0.001 0.000 1.010 387 V CB -0.709 31.113 31.823 -0.002 0.000 0.637 387 V HN 0.326 nan 8.190 nan 0.000 0.444 388 E N -0.429 119.770 120.200 -0.002 0.000 2.118 388 E HA -0.261 4.089 4.350 0.000 0.000 0.195 388 E C 2.188 178.787 176.600 -0.001 0.000 0.992 388 E CA 1.493 57.892 56.400 -0.002 0.000 0.804 388 E CB -0.268 29.431 29.700 -0.002 0.000 0.741 388 E HN 0.442 nan 8.360 nan 0.000 0.458 389 M N 1.173 120.772 119.600 -0.002 0.000 2.067 389 M HA -0.164 4.316 4.480 0.000 0.000 0.260 389 M C 1.747 178.046 176.300 -0.001 0.000 1.069 389 M CA 1.615 56.914 55.300 -0.001 0.000 1.117 389 M CB -0.195 32.404 32.600 -0.002 0.000 1.334 389 M HN -0.120 nan 8.290 nan 0.000 0.407 390 K N 0.224 120.624 120.400 -0.001 0.000 2.097 390 K HA -0.159 4.161 4.320 0.000 0.000 0.206 390 K C 1.941 178.541 176.600 0.001 0.000 1.049 390 K CA 1.060 57.347 56.287 0.000 0.000 0.933 390 K CB -0.604 31.896 32.500 0.000 0.000 0.717 390 K HN 0.464 nan 8.250 nan 0.000 0.442 391 E N 1.634 121.834 120.200 -0.000 0.000 2.028 391 E HA -0.179 4.171 4.350 0.000 0.000 0.191 391 E C 1.984 178.584 176.600 0.000 0.000 0.988 391 E CA 1.261 57.661 56.400 -0.000 0.000 0.799 391 E CB 0.058 29.758 29.700 -0.001 0.000 0.755 391 E HN 0.188 nan 8.360 nan 0.000 0.447 392 K N 0.921 121.321 120.400 0.000 0.000 2.057 392 K HA -0.181 4.139 4.320 0.000 0.000 0.207 392 K C 2.367 178.968 176.600 0.002 0.000 1.049 392 K CA 1.579 57.866 56.287 0.001 0.000 0.931 392 K CB -0.139 32.361 32.500 -0.000 0.000 0.714 392 K HN -0.058 nan 8.250 nan 0.000 0.440 393 K N 0.213 120.614 120.400 0.002 0.000 2.074 393 K HA -0.195 4.125 4.320 0.000 0.000 0.209 393 K C 1.930 178.533 176.600 0.006 0.000 1.048 393 K CA 1.487 57.776 56.287 0.003 0.000 0.926 393 K CB -0.216 32.285 32.500 0.002 0.000 0.713 393 K HN 0.235 nan 8.250 nan 0.000 0.444 394 A N 1.392 124.215 122.820 0.006 0.000 1.877 394 A HA -0.145 4.175 4.320 0.000 0.000 0.216 394 A C 2.107 179.697 177.584 0.010 0.000 1.186 394 A CA 1.431 53.472 52.037 0.008 0.000 0.620 394 A CB -0.472 18.531 19.000 0.005 0.000 0.822 394 A HN 0.343 nan 8.150 nan 0.000 0.443 395 R N -0.712 119.792 120.500 0.006 0.000 2.096 395 R HA -0.077 4.263 4.340 0.000 0.000 0.235 395 R C 2.027 178.334 176.300 0.011 0.000 1.127 395 R CA 1.371 57.475 56.100 0.007 0.000 0.968 395 R CB -0.492 29.810 30.300 0.003 0.000 0.861 395 R HN 0.412 nan 8.270 nan 0.000 0.440 396 V N 1.102 121.022 119.914 0.010 0.000 2.307 396 V HA -0.232 3.888 4.120 0.000 0.000 0.245 396 V C 1.994 178.099 176.094 0.019 0.000 1.045 396 V CA 1.790 64.097 62.300 0.011 0.000 1.024 396 V CB -0.398 31.429 31.823 0.006 0.000 0.651 396 V HN 0.340 nan 8.190 nan 0.000 0.449 397 E N -0.305 119.909 120.200 0.023 0.000 2.085 397 E HA -0.255 4.095 4.350 0.000 0.000 0.194 397 E C 2.053 178.692 176.600 0.066 0.000 0.994 397 E CA 1.570 57.993 56.400 0.038 0.000 0.801 397 E CB -0.166 29.556 29.700 0.037 0.000 0.743 397 E HN 0.580 nan 8.360 nan 0.000 0.453 398 D N -0.019 120.411 120.400 0.050 0.000 2.078 398 D HA -0.130 4.510 4.640 0.000 0.000 0.193 398 D C 1.987 178.327 176.300 0.065 0.000 0.990 398 D CA 1.349 55.381 54.000 0.054 0.000 0.827 398 D CB -0.200 40.612 40.800 0.021 0.000 0.975 398 D HN 0.134 nan 8.370 nan 0.000 0.451 399 A N 0.971 123.815 122.820 0.040 0.000 1.948 399 A HA -0.204 4.116 4.320 0.000 0.000 0.220 399 A C 2.189 179.798 177.584 0.043 0.000 1.177 399 A CA 1.220 53.278 52.037 0.034 0.000 0.636 399 A CB -0.751 18.261 19.000 0.019 0.000 0.815 399 A HN 0.278 nan 8.150 nan 0.000 0.449 400 L N -1.032 120.216 121.223 0.042 0.000 2.017 400 L HA -0.181 4.159 4.340 0.000 0.000 0.208 400 L C 2.379 179.272 176.870 0.039 0.000 1.073 400 L CA 2.509 57.364 54.840 0.025 0.000 0.745 400 L CB -0.859 41.203 42.059 0.006 0.000 0.894 400 L HN 0.571 nan 8.230 nan 0.000 0.432 401 H N -0.488 118.580 119.070 -0.003 0.000 2.387 401 H HA -0.051 4.505 4.556 0.000 0.000 0.299 401 H C 2.018 177.347 175.328 0.001 0.000 1.090 401 H CA 1.464 57.511 56.048 -0.002 0.000 1.332 401 H CB 0.062 29.822 29.762 -0.002 0.000 1.386 401 H HN 0.478 nan 8.280 nan 0.000 0.516 402 A N -0.290 122.626 122.820 0.160 0.000 1.855 402 A HA -0.142 4.178 4.320 0.000 0.000 0.215 402 A C 2.673 180.295 177.584 0.064 0.000 1.191 402 A CA 2.115 54.207 52.037 0.091 0.000 0.613 402 A CB -0.978 18.053 19.000 0.052 0.000 0.829 402 A HN 0.456 nan 8.150 nan 0.000 0.442 403 T N -0.560 114.021 114.554 0.045 0.000 2.788 403 T HA -0.119 4.231 4.350 0.000 0.000 0.268 403 T C 2.140 176.852 174.700 0.019 0.000 1.044 403 T CA 1.204 63.320 62.100 0.025 0.000 1.139 403 T CB -0.244 68.633 68.868 0.015 0.000 0.867 403 T HN 0.269 nan 8.240 nan 0.000 0.454 404 R N 1.285 121.793 120.500 0.014 0.000 2.083 404 R HA 0.024 4.364 4.340 0.000 0.000 0.237 404 R C 2.632 178.942 176.300 0.016 0.000 1.137 404 R CA 1.793 57.888 56.100 -0.008 0.000 0.951 404 R CB -1.054 29.208 30.300 -0.062 0.000 0.851 404 R HN 0.444 nan 8.270 nan 0.000 0.434 405 A N 0.275 123.125 122.820 0.050 0.000 1.930 405 A HA -0.038 4.282 4.320 0.000 0.000 0.217 405 A C 2.338 179.944 177.584 0.037 0.000 1.175 405 A CA 1.740 53.811 52.037 0.056 0.000 0.627 405 A CB -0.552 18.499 19.000 0.085 0.000 0.815 405 A HN 0.405 nan 8.150 nan 0.000 0.443 406 A N -0.551 122.288 122.820 0.032 0.000 1.902 406 A HA -0.012 4.308 4.320 0.000 0.000 0.217 406 A C 2.184 179.779 177.584 0.017 0.000 1.181 406 A CA 1.723 53.773 52.037 0.023 0.000 0.623 406 A CB -0.950 18.062 19.000 0.020 0.000 0.818 406 A HN 0.386 nan 8.150 nan 0.000 0.443 407 V N 0.110 120.032 119.914 0.014 0.000 2.490 407 V HA -0.262 3.858 4.120 0.000 0.000 0.250 407 V C 2.404 178.503 176.094 0.010 0.000 1.061 407 V CA 2.291 64.597 62.300 0.009 0.000 1.064 407 V CB -0.712 31.113 31.823 0.004 0.000 0.670 407 V HN 0.632 nan 8.190 nan 0.000 0.461 408 E N -0.226 119.982 120.200 0.013 0.000 2.028 408 E HA -0.127 4.223 4.350 0.000 0.000 0.190 408 E C 1.529 178.137 176.600 0.015 0.000 0.984 408 E CA 1.215 57.623 56.400 0.014 0.000 0.800 408 E CB 0.043 29.754 29.700 0.018 0.000 0.758 408 E HN 0.650 nan 8.360 nan 0.000 0.448 409 E N -0.475 119.735 120.200 0.017 0.000 2.714 409 E HA 0.239 4.589 4.350 0.000 0.000 0.219 409 E C 0.137 176.747 176.600 0.015 0.000 0.979 409 E CA 0.052 56.461 56.400 0.016 0.000 1.092 409 E CB 1.550 31.260 29.700 0.017 0.000 1.049 409 E HN 0.254 nan 8.360 nan 0.000 0.487 410 G N 1.243 110.052 108.800 0.015 0.000 2.741 410 G HA2 -0.232 3.728 3.960 0.000 0.000 0.222 410 G HA3 -0.232 3.728 3.960 0.000 0.000 0.222 410 G C -0.203 174.707 174.900 0.016 0.000 1.364 410 G CA -0.404 44.705 45.100 0.015 0.000 0.866 410 G HN 0.502 nan 8.290 nan 0.000 0.555 411 V N -2.666 117.257 119.914 0.015 0.000 2.914 411 V HA 0.974 5.094 4.120 0.000 0.000 0.314 411 V C 0.581 176.684 176.094 0.015 0.000 1.084 411 V CA 0.068 62.377 62.300 0.015 0.000 0.963 411 V CB 1.318 33.149 31.823 0.013 0.000 1.025 411 V HN 2.404 nan 8.190 nan 0.000 0.432 412 V N -0.465 119.458 119.914 0.015 0.000 3.160 412 V HA 1.013 5.133 4.120 0.000 0.000 0.310 412 V C 0.506 176.608 176.094 0.013 0.000 1.181 412 V CA -0.725 61.584 62.300 0.016 0.000 1.047 412 V CB 1.250 33.084 31.823 0.017 0.000 1.068 412 V HN 2.007 nan 8.190 nan 0.000 0.441 413 A N 0.700 123.529 122.820 0.015 0.000 2.540 413 A HA 0.633 4.953 4.320 0.000 0.000 0.239 413 A C 0.843 178.429 177.584 0.002 0.000 1.061 413 A CA 0.711 52.753 52.037 0.008 0.000 0.758 413 A CB -0.491 18.517 19.000 0.013 0.000 0.991 413 A HN 1.922 nan 8.150 nan 0.000 0.502 414 G N 0.467 109.262 108.800 -0.009 0.000 2.574 414 G HA2 0.527 4.487 3.960 0.000 0.000 0.248 414 G HA3 0.527 4.487 3.960 0.000 0.000 0.248 414 G C 1.104 175.994 174.900 -0.016 0.000 1.422 414 G CA -0.086 45.008 45.100 -0.010 0.000 1.051 414 G HN 2.230 nan 8.290 nan 0.000 0.560 415 G N -1.887 106.902 108.800 -0.017 0.000 2.233 415 G HA2 0.206 4.166 3.960 0.000 0.000 0.270 415 G HA3 0.206 4.166 3.960 0.000 0.000 0.270 415 G C 1.528 176.429 174.900 0.003 0.000 1.011 415 G CA 1.285 46.376 45.100 -0.015 0.000 0.762 415 G HN 2.459 nan 8.290 nan 0.000 0.511 416 G N -2.486 106.316 108.800 0.004 0.000 2.184 416 G HA2 -0.133 3.827 3.960 0.000 0.000 0.264 416 G HA3 -0.133 3.827 3.960 0.000 0.000 0.264 416 G C 1.908 176.817 174.900 0.014 0.000 0.975 416 G CA 1.949 47.056 45.100 0.011 0.000 0.642 416 G HN 2.218 nan 8.290 nan 0.000 0.536 417 V N -1.254 118.667 119.914 0.011 0.000 2.591 417 V HA 0.404 4.524 4.120 0.000 0.000 0.249 417 V C 2.781 178.890 176.094 0.025 0.000 1.053 417 V CA 2.029 64.340 62.300 0.018 0.000 1.068 417 V CB -0.579 31.247 31.823 0.005 0.000 0.689 417 V HN 1.418 nan 8.190 nan 0.000 0.462 418 A N 0.809 123.642 122.820 0.021 0.000 1.883 418 A HA -0.127 4.193 4.320 0.000 0.000 0.217 418 A C 2.246 179.844 177.584 0.025 0.000 1.186 418 A CA 2.373 54.424 52.037 0.025 0.000 0.624 418 A CB -0.826 18.186 19.000 0.020 0.000 0.822 418 A HN 0.605 nan 8.150 nan 0.000 0.444 419 L N -1.029 120.206 121.223 0.021 0.000 2.042 419 L HA -0.162 4.178 4.340 0.000 0.000 0.210 419 L C 2.531 179.414 176.870 0.022 0.000 1.076 419 L CA 1.471 56.323 54.840 0.019 0.000 0.749 419 L CB -0.325 41.744 42.059 0.017 0.000 0.893 419 L HN 0.484 nan 8.230 nan 0.000 0.432 420 I N -0.596 119.989 120.570 0.025 0.000 2.439 420 I HA -0.266 3.904 4.170 0.000 0.000 0.251 420 I C 2.761 178.900 176.117 0.037 0.000 1.139 420 I CA 0.686 62.004 61.300 0.029 0.000 1.438 420 I CB 0.040 38.059 38.000 0.031 0.000 1.085 420 I HN 0.201 nan 8.210 nan 0.000 0.427 421 R N 0.543 121.069 120.500 0.043 0.000 2.070 421 R HA -0.134 4.206 4.340 0.000 0.000 0.233 421 R C 2.026 178.350 176.300 0.039 0.000 1.137 421 R CA 2.180 58.311 56.100 0.051 0.000 0.945 421 R CB -1.159 29.175 30.300 0.057 0.000 0.845 421 R HN 0.201 nan 8.270 nan 0.000 0.430 422 V N 1.031 120.963 119.914 0.031 0.000 2.392 422 V HA -0.230 3.890 4.120 0.000 0.000 0.249 422 V C 2.320 178.426 176.094 0.021 0.000 1.059 422 V CA 2.015 64.329 62.300 0.024 0.000 1.051 422 V CB -0.836 30.999 31.823 0.019 0.000 0.658 422 V HN 0.596 nan 8.190 nan 0.000 0.455 423 A N 0.294 123.127 122.820 0.021 0.000 1.898 423 A HA -0.190 4.130 4.320 0.000 0.000 0.216 423 A C 2.528 180.124 177.584 0.019 0.000 1.181 423 A CA 2.049 54.097 52.037 0.018 0.000 0.620 423 A CB -0.774 18.237 19.000 0.018 0.000 0.819 423 A HN 0.703 nan 8.150 nan 0.000 0.442 424 S N -0.124 115.591 115.700 0.025 0.000 2.442 424 S HA -0.145 4.325 4.470 0.000 0.000 0.236 424 S C 1.628 176.241 174.600 0.022 0.000 1.007 424 S CA 1.543 59.759 58.200 0.026 0.000 0.965 424 S CB -0.345 62.876 63.200 0.035 0.000 0.773 424 S HN 0.603 nan 8.310 nan 0.000 0.504 425 K N 0.445 120.858 120.400 0.021 0.000 2.418 425 K HA 0.284 4.604 4.320 0.000 0.000 0.195 425 K C 0.795 177.403 176.600 0.013 0.000 1.035 425 K CA 0.393 56.690 56.287 0.018 0.000 1.003 425 K CB -0.097 32.414 32.500 0.019 0.000 0.793 425 K HN 0.422 nan 8.250 nan 0.000 0.494 426 L N 0.130 121.360 121.223 0.012 0.000 2.872 426 L HA 0.233 4.573 4.340 0.000 0.000 0.245 426 L C 1.675 178.550 176.870 0.008 0.000 1.211 426 L CA -0.314 54.532 54.840 0.009 0.000 1.013 426 L CB 0.201 42.265 42.059 0.009 0.000 1.326 426 L HN 0.047 nan 8.230 nan 0.000 0.525 427 A N 0.210 123.035 122.820 0.009 0.000 1.940 427 A HA -0.204 4.116 4.320 0.000 0.000 0.219 427 A C 1.699 179.287 177.584 0.006 0.000 1.176 427 A CA 1.815 53.857 52.037 0.008 0.000 0.631 427 A CB -0.188 18.817 19.000 0.008 0.000 0.814 427 A HN 0.390 nan 8.150 nan 0.000 0.446 428 D N -0.936 119.468 120.400 0.006 0.000 2.340 428 D HA 0.106 4.746 4.640 0.000 0.000 0.220 428 D C 0.353 176.655 176.300 0.004 0.000 1.039 428 D CA -0.163 53.840 54.000 0.004 0.000 0.866 428 D CB -0.174 40.629 40.800 0.004 0.000 0.913 428 D HN 0.354 nan 8.370 nan 0.000 0.523 429 L N 2.113 123.338 121.223 0.004 0.000 2.513 429 L HA 0.053 4.393 4.340 0.000 0.000 0.272 429 L C 0.142 177.014 176.870 0.003 0.000 1.187 429 L CA 0.543 55.385 54.840 0.004 0.000 0.895 429 L CB 0.098 42.160 42.059 0.004 0.000 1.147 429 L HN -0.210 nan 8.230 nan 0.000 0.483 430 R N 3.338 123.840 120.500 0.003 0.000 2.867 430 R HA 0.717 5.057 4.340 0.000 0.000 0.268 430 R C -0.166 176.135 176.300 0.002 0.000 1.014 430 R CA -0.342 55.760 56.100 0.003 0.000 0.946 430 R CB 1.505 31.806 30.300 0.002 0.000 1.208 430 R HN 0.809 nan 8.270 nan 0.000 0.477 431 G N -0.378 108.423 108.800 0.002 0.000 2.990 431 G HA2 0.195 4.155 3.960 0.000 0.000 0.208 431 G HA3 0.195 4.155 3.960 0.000 0.000 0.208 431 G C 0.001 174.902 174.900 0.002 0.000 1.334 431 G CA -0.243 44.858 45.100 0.002 0.000 1.024 431 G HN 0.417 nan 8.290 nan 0.000 0.574 432 Q N -0.434 119.367 119.800 0.002 0.000 2.424 432 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 432 Q C -0.165 175.836 176.000 0.002 0.000 0.933 432 Q CA 0.567 56.371 55.803 0.002 0.000 0.929 432 Q CB 0.141 28.880 28.738 0.002 0.000 1.037 432 Q HN 0.607 nan 8.270 nan 0.000 0.511 433 N N -2.511 116.190 118.700 0.002 0.000 3.116 433 N HA 0.015 4.755 4.740 0.000 0.000 0.244 433 N C -0.215 175.296 175.510 0.002 0.000 1.485 433 N CA -0.536 52.515 53.050 0.002 0.000 0.884 433 N CB 0.427 38.916 38.487 0.002 0.000 1.415 433 N HN -0.312 nan 8.380 nan 0.000 0.524 434 E N -0.307 119.894 120.200 0.002 0.000 2.160 434 E HA -0.137 4.213 4.350 0.000 0.000 0.195 434 E C 0.398 177.000 176.600 0.003 0.000 0.991 434 E CA 1.524 57.925 56.400 0.002 0.000 0.810 434 E CB -0.264 29.437 29.700 0.002 0.000 0.742 434 E HN 0.585 nan 8.360 nan 0.000 0.466 435 D N -0.048 120.353 120.400 0.003 0.000 2.117 435 D HA -0.132 4.508 4.640 0.000 0.000 0.198 435 D C 1.843 178.146 176.300 0.004 0.000 0.982 435 D CA 0.956 54.958 54.000 0.004 0.000 0.828 435 D CB -0.172 40.630 40.800 0.004 0.000 0.967 435 D HN 0.380 nan 8.370 nan 0.000 0.464 436 Q N 0.186 119.988 119.800 0.004 0.000 2.167 436 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 436 Q C 1.687 177.689 176.000 0.003 0.000 0.970 436 Q CA 0.613 56.418 55.803 0.003 0.000 0.855 436 Q CB -0.043 28.697 28.738 0.003 0.000 0.911 436 Q HN 0.242 nan 8.270 nan 0.000 0.438 437 N N 0.266 118.968 118.700 0.003 0.000 2.188 437 N HA -0.101 4.639 4.740 0.000 0.000 0.184 437 N C 1.837 177.349 175.510 0.004 0.000 1.018 437 N CA 0.831 53.883 53.050 0.003 0.000 0.858 437 N CB -0.164 38.325 38.487 0.003 0.000 0.989 437 N HN 0.040 nan 8.380 nan 0.000 0.426 438 V N 0.712 120.628 119.914 0.004 0.000 2.358 438 V HA -0.097 4.023 4.120 0.000 0.000 0.246 438 V C 2.403 178.500 176.094 0.005 0.000 1.047 438 V CA 1.898 64.201 62.300 0.004 0.000 1.035 438 V CB -1.138 30.687 31.823 0.004 0.000 0.658 438 V HN 0.318 nan 8.190 nan 0.000 0.452 439 G N -0.024 108.779 108.800 0.005 0.000 2.440 439 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 439 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 439 G C 1.566 176.469 174.900 0.005 0.000 1.154 439 G CA 1.103 46.207 45.100 0.005 0.000 0.767 439 G HN 0.482 nan 8.290 nan 0.000 0.552 440 I N 0.198 120.771 120.570 0.004 0.000 2.179 440 I HA -0.130 4.040 4.170 0.000 0.000 0.242 440 I C 2.700 178.820 176.117 0.005 0.000 1.088 440 I CA 1.010 62.313 61.300 0.004 0.000 1.357 440 I CB -0.137 37.865 38.000 0.004 0.000 1.051 440 I HN 0.031 nan 8.210 nan 0.000 0.409 441 K N 0.579 120.982 120.400 0.005 0.000 2.097 441 K HA -0.074 4.246 4.320 0.000 0.000 0.205 441 K C 2.129 178.733 176.600 0.006 0.000 1.050 441 K CA 0.943 57.233 56.287 0.006 0.000 0.938 441 K CB -0.629 31.874 32.500 0.005 0.000 0.718 441 K HN 0.208 nan 8.250 nan 0.000 0.442 442 V N 1.692 121.610 119.914 0.006 0.000 2.332 442 V HA -0.268 3.852 4.120 0.000 0.000 0.248 442 V C 2.479 178.578 176.094 0.007 0.000 1.055 442 V CA 2.081 64.385 62.300 0.007 0.000 1.038 442 V CB -0.763 31.064 31.823 0.007 0.000 0.651 442 V HN 0.301 nan 8.190 nan 0.000 0.450 443 A N -0.439 122.385 122.820 0.007 0.000 1.873 443 A HA -0.113 4.207 4.320 0.000 0.000 0.215 443 A C 2.200 179.789 177.584 0.008 0.000 1.186 443 A CA 1.607 53.648 52.037 0.008 0.000 0.616 443 A CB -0.502 18.501 19.000 0.006 0.000 0.823 443 A HN 0.488 nan 8.150 nan 0.000 0.442 444 L N -1.239 119.989 121.223 0.008 0.000 2.046 444 L HA -0.199 4.141 4.340 0.000 0.000 0.208 444 L C 2.896 179.772 176.870 0.010 0.000 1.077 444 L CA 1.567 56.413 54.840 0.009 0.000 0.747 444 L CB -0.530 41.534 42.059 0.009 0.000 0.896 444 L HN 0.383 nan 8.230 nan 0.000 0.432 445 R N -0.127 120.378 120.500 0.009 0.000 2.073 445 R HA -0.133 4.207 4.340 0.000 0.000 0.234 445 R C 2.446 178.751 176.300 0.009 0.000 1.134 445 R CA 1.386 57.491 56.100 0.008 0.000 0.952 445 R CB -0.423 29.881 30.300 0.007 0.000 0.850 445 R HN 0.346 nan 8.270 nan 0.000 0.433 446 A N 0.797 123.622 122.820 0.009 0.000 1.978 446 A HA -0.194 4.126 4.320 0.000 0.000 0.220 446 A C 2.051 179.642 177.584 0.011 0.000 1.170 446 A CA 1.467 53.510 52.037 0.010 0.000 0.636 446 A CB -0.474 18.533 19.000 0.011 0.000 0.810 446 A HN 0.269 nan 8.150 nan 0.000 0.448 447 M N -0.771 118.836 119.600 0.012 0.000 2.539 447 M HA -0.125 4.355 4.480 0.000 0.000 0.261 447 M C 1.365 177.673 176.300 0.013 0.000 1.069 447 M CA 1.086 56.394 55.300 0.013 0.000 1.081 447 M CB -0.224 32.385 32.600 0.013 0.000 1.412 447 M HN 0.479 nan 8.290 nan 0.000 0.482 448 E N -0.122 120.085 120.200 0.012 0.000 2.447 448 E HA 0.067 4.417 4.350 0.000 0.000 0.195 448 E C 2.011 178.615 176.600 0.008 0.000 1.028 448 E CA 0.293 56.699 56.400 0.010 0.000 0.876 448 E CB 0.146 29.852 29.700 0.009 0.000 0.885 448 E HN 0.467 nan 8.360 nan 0.000 0.500 449 A N 2.503 125.328 122.820 0.008 0.000 1.859 449 A HA -0.172 4.148 4.320 0.000 0.000 0.217 449 A C -0.340 177.248 177.584 0.007 0.000 1.198 449 A CA 1.515 53.556 52.037 0.007 0.000 0.629 449 A CB -1.585 17.420 19.000 0.008 0.000 0.830 449 A HN 0.121 nan 8.150 nan 0.000 0.446 450 P HA -0.196 nan 4.420 nan 0.000 0.214 450 P C 1.875 179.181 177.300 0.009 0.000 1.169 450 P CA 1.264 64.369 63.100 0.009 0.000 0.908 450 P CB -0.165 31.542 31.700 0.011 0.000 0.791 451 L N -0.904 120.326 121.223 0.011 0.000 1.989 451 L HA -0.235 4.105 4.340 0.000 0.000 0.211 451 L C 2.536 179.409 176.870 0.005 0.000 1.071 451 L CA 1.818 56.666 54.840 0.013 0.000 0.749 451 L CB -0.348 41.718 42.059 0.013 0.000 0.890 451 L HN -0.177 nan 8.230 nan 0.000 0.431 452 R N -0.780 119.718 120.500 -0.003 0.000 2.103 452 R HA -0.265 4.075 4.340 0.000 0.000 0.242 452 R C 2.322 178.619 176.300 -0.006 0.000 1.142 452 R CA 1.933 58.027 56.100 -0.011 0.000 0.960 452 R CB -0.397 29.898 30.300 -0.009 0.000 0.858 452 R HN 0.398 nan 8.270 nan 0.000 0.439 453 Q N 0.970 120.770 119.800 0.001 0.000 2.050 453 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 453 Q C 1.844 177.849 176.000 0.008 0.000 0.980 453 Q CA 1.619 57.424 55.803 0.003 0.000 0.840 453 Q CB -0.174 28.566 28.738 0.004 0.000 0.898 453 Q HN 0.355 nan 8.270 nan 0.000 0.424 454 I N -0.696 119.882 120.570 0.013 0.000 2.127 454 I HA -0.305 3.865 4.170 0.000 0.000 0.241 454 I C 2.095 178.235 176.117 0.038 0.000 1.075 454 I CA 1.237 62.551 61.300 0.024 0.000 1.334 454 I CB -0.498 37.520 38.000 0.031 0.000 1.040 454 I HN 0.072 nan 8.210 nan 0.000 0.405 455 V N 0.725 120.660 119.914 0.036 0.000 2.392 455 V HA -0.290 3.830 4.120 0.000 0.000 0.249 455 V C 2.406 178.507 176.094 0.011 0.000 1.059 455 V CA 1.757 64.072 62.300 0.026 0.000 1.051 455 V CB -0.593 31.189 31.823 -0.069 0.000 0.658 455 V HN 0.358 nan 8.190 nan 0.000 0.455 456 L N 0.820 122.044 121.223 0.002 0.000 2.017 456 L HA -0.144 4.196 4.340 0.000 0.000 0.208 456 L C 2.212 179.087 176.870 0.008 0.000 1.073 456 L CA 1.959 56.799 54.840 0.001 0.000 0.745 456 L CB -0.876 41.182 42.059 -0.002 0.000 0.894 456 L HN 0.322 nan 8.230 nan 0.000 0.432 457 N N -1.159 117.548 118.700 0.011 0.000 2.364 457 N HA -0.166 4.574 4.740 0.000 0.000 0.183 457 N C 1.682 177.201 175.510 0.016 0.000 1.022 457 N CA 1.532 54.589 53.050 0.011 0.000 0.883 457 N CB -0.703 37.789 38.487 0.009 0.000 0.965 457 N HN 0.426 nan 8.380 nan 0.000 0.438 458 C N -0.590 118.728 119.300 0.029 0.000 2.562 458 C HA 0.272 4.732 4.460 0.000 0.000 0.266 458 C C 1.632 176.643 174.990 0.034 0.000 1.382 458 C CA 0.293 59.334 59.018 0.039 0.000 1.742 458 C CB -1.085 26.702 27.740 0.079 0.000 1.812 458 C HN 0.617 nan 8.230 nan 0.000 0.559 459 G N 1.181 109.995 108.800 0.023 0.000 2.137 459 G HA2 -0.156 3.804 3.960 0.000 0.000 0.237 459 G HA3 -0.156 3.804 3.960 0.000 0.000 0.237 459 G C -0.292 174.619 174.900 0.018 0.000 1.002 459 G CA 0.136 45.246 45.100 0.017 0.000 0.702 459 G HN 0.507 nan 8.290 nan 0.000 0.515 460 E N 0.036 120.244 120.200 0.013 0.000 2.243 460 E HA 0.444 4.794 4.350 0.000 0.000 0.260 460 E C 0.085 176.667 176.600 -0.030 0.000 0.985 460 E CA -0.843 55.554 56.400 -0.005 0.000 0.858 460 E CB 0.791 30.480 29.700 -0.017 0.000 1.210 460 E HN 0.463 nan 8.360 nan 0.000 0.411 461 E N 1.876 122.052 120.200 -0.040 0.000 2.070 461 E HA 0.090 4.440 4.350 0.000 0.000 0.282 461 E C -1.687 174.874 176.600 -0.065 0.000 1.104 461 E CA -1.528 54.848 56.400 -0.039 0.000 0.876 461 E CB 0.731 30.415 29.700 -0.027 0.000 1.055 461 E HN 0.130 nan 8.360 nan 0.000 0.401 462 P HA -0.277 nan 4.420 nan 0.000 0.215 462 P C 1.380 178.649 177.300 -0.052 0.000 1.163 462 P CA 1.490 64.555 63.100 -0.059 0.000 0.894 462 P CB 0.172 31.852 31.700 -0.033 0.000 0.791 463 S N -1.242 114.438 115.700 -0.033 0.000 2.400 463 S HA -0.132 4.338 4.470 0.000 0.000 0.232 463 S C 1.982 176.568 174.600 -0.024 0.000 1.025 463 S CA 1.517 59.703 58.200 -0.022 0.000 0.993 463 S CB -1.753 61.439 63.200 -0.014 0.000 0.808 463 S HN -0.039 nan 8.310 nan 0.000 0.478 464 V N 1.495 121.389 119.914 -0.033 0.000 2.283 464 V HA -0.091 4.029 4.120 0.000 0.000 0.243 464 V C 2.635 178.713 176.094 -0.026 0.000 1.039 464 V CA 1.438 63.722 62.300 -0.027 0.000 1.016 464 V CB -0.822 30.985 31.823 -0.025 0.000 0.650 464 V HN 0.424 nan 8.190 nan 0.000 0.449 465 V N 0.458 120.322 119.914 -0.083 0.000 2.287 465 V HA -0.290 3.830 4.120 0.000 0.000 0.248 465 V C 2.769 178.850 176.094 -0.022 0.000 1.053 465 V CA 2.165 64.393 62.300 -0.120 0.000 1.027 465 V CB -1.195 30.341 31.823 -0.478 0.000 0.646 465 V HN 0.556 nan 8.190 nan 0.000 0.447 466 A N 0.406 123.202 122.820 -0.039 0.000 1.892 466 A HA -0.355 3.965 4.320 0.000 0.000 0.218 466 A C 2.067 179.668 177.584 0.030 0.000 1.188 466 A CA 2.641 54.678 52.037 -0.000 0.000 0.631 466 A CB -0.995 18.000 19.000 -0.008 0.000 0.822 466 A HN 0.638 nan 8.150 nan 0.000 0.447 467 N N -0.827 117.885 118.700 0.019 0.000 2.069 467 N HA -0.132 4.608 4.740 0.000 0.000 0.191 467 N C 1.709 177.245 175.510 0.043 0.000 1.031 467 N CA 2.430 55.494 53.050 0.023 0.000 0.852 467 N CB -0.466 38.024 38.487 0.006 0.000 1.018 467 N HN 0.424 nan 8.380 nan 0.000 0.423 468 T N -0.349 114.235 114.554 0.051 0.000 2.674 468 T HA -0.085 4.265 4.350 0.000 0.000 0.265 468 T C 1.960 176.771 174.700 0.184 0.000 1.039 468 T CA 1.436 63.569 62.100 0.055 0.000 1.150 468 T CB -0.526 68.302 68.868 -0.067 0.000 0.864 468 T HN 0.034 nan 8.240 nan 0.000 0.427 469 V N 1.705 121.755 119.914 0.227 0.000 2.324 469 V HA -0.234 3.886 4.120 0.000 0.000 0.250 469 V C 2.441 178.659 176.094 0.205 0.000 1.060 469 V CA 1.662 64.098 62.300 0.226 0.000 1.042 469 V CB -0.571 31.328 31.823 0.127 0.000 0.650 469 V HN 0.495 nan 8.190 nan 0.000 0.450 470 K N 0.269 120.746 120.400 0.129 0.000 2.097 470 K HA -0.122 4.198 4.320 0.000 0.000 0.206 470 K C 2.227 178.886 176.600 0.098 0.000 1.049 470 K CA 1.426 57.771 56.287 0.096 0.000 0.933 470 K CB -0.650 31.885 32.500 0.058 0.000 0.717 470 K HN 0.575 nan 8.250 nan 0.000 0.442 471 G N 1.076 109.935 108.800 0.099 0.000 2.470 471 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 471 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 471 G C 0.805 175.733 174.900 0.047 0.000 1.121 471 G CA 0.787 45.922 45.100 0.058 0.000 0.766 471 G HN 0.382 nan 8.290 nan 0.000 0.553 472 G N -1.105 107.782 108.800 0.145 0.000 2.509 472 G HA2 0.488 4.448 3.960 0.000 0.000 0.269 472 G HA3 0.488 4.448 3.960 0.000 0.000 0.269 472 G C -0.855 174.093 174.900 0.080 0.000 1.416 472 G CA -0.372 44.760 45.100 0.053 0.000 1.052 472 G HN 0.147 nan 8.290 nan 0.000 0.542 473 D N -2.321 118.125 120.400 0.077 0.000 2.579 473 D HA 0.490 5.130 4.640 0.000 0.000 0.257 473 D C 0.927 177.299 176.300 0.120 0.000 1.176 473 D CA 0.566 54.611 54.000 0.075 0.000 0.914 473 D CB 1.891 42.700 40.800 0.014 0.000 1.431 473 D HN 0.790 nan 8.370 nan 0.000 0.454 474 G N 1.222 110.071 108.800 0.083 0.000 2.684 474 G HA2 -0.364 3.596 3.960 0.000 0.000 0.332 474 G HA3 -0.364 3.596 3.960 0.000 0.000 0.332 474 G C 0.298 175.260 174.900 0.103 0.000 1.306 474 G CA 0.720 45.867 45.100 0.080 0.000 1.002 474 G HN 0.612 nan 8.290 nan 0.000 0.545 475 N N 0.026 118.789 118.700 0.104 0.000 2.378 475 N HA 0.365 5.105 4.740 0.000 0.000 0.243 475 N C -0.201 175.389 175.510 0.134 0.000 1.137 475 N CA -0.103 53.003 53.050 0.094 0.000 0.862 475 N CB 0.255 38.778 38.487 0.060 0.000 1.116 475 N HN 0.521 nan 8.380 nan 0.000 0.499 476 Y N 0.847 121.179 120.300 0.053 0.000 2.335 476 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 476 Y C 0.633 176.596 175.900 0.105 0.000 1.094 476 Y CA -0.164 57.983 58.100 0.078 0.000 1.253 476 Y CB 0.331 38.839 38.460 0.079 0.000 1.203 476 Y HN 0.079 nan 8.280 nan 0.000 0.508 477 G N 3.921 112.423 108.800 -0.497 0.000 2.554 477 G HA2 0.220 4.180 3.960 0.000 0.000 0.306 477 G HA3 0.220 4.180 3.960 0.000 0.000 0.306 477 G C -2.484 172.201 174.900 -0.359 0.000 1.320 477 G CA -1.009 43.877 45.100 -0.357 0.000 0.800 477 G HN 0.600 nan 8.290 nan 0.000 0.481 478 Y N 1.516 121.560 120.300 -0.427 0.000 2.326 478 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 478 Y C 0.098 175.772 175.900 -0.377 0.000 1.023 478 Y CA -1.239 56.476 58.100 -0.641 0.000 1.143 478 Y CB 1.452 39.516 38.460 -0.660 0.000 1.183 478 Y HN 0.407 nan 8.280 nan 0.000 0.485 479 N N 5.184 123.408 118.700 -0.793 0.000 2.602 479 N HA 0.163 4.903 4.740 0.000 0.000 0.238 479 N C 0.611 175.592 175.510 -0.881 0.000 1.084 479 N CA 0.564 53.259 53.050 -0.591 0.000 0.952 479 N CB 0.930 39.184 38.487 -0.390 0.000 1.244 479 N HN 0.935 nan 8.380 nan 0.000 0.512 480 A N 3.680 126.097 122.820 -0.672 0.000 1.958 480 A HA -0.200 4.120 4.320 0.000 0.000 0.221 480 A C 2.117 179.521 177.584 -0.300 0.000 1.178 480 A CA 2.093 53.862 52.037 -0.447 0.000 0.642 480 A CB -0.674 18.285 19.000 -0.069 0.000 0.816 480 A HN 0.693 nan 8.150 nan 0.000 0.453 481 A N -0.830 121.844 122.820 -0.243 0.000 1.902 481 A HA -0.066 4.254 4.320 0.000 0.000 0.217 481 A C 2.328 179.815 177.584 -0.161 0.000 1.181 481 A CA 2.460 54.403 52.037 -0.157 0.000 0.623 481 A CB -0.963 17.964 19.000 -0.123 0.000 0.818 481 A HN 0.915 nan 8.150 nan 0.000 0.443 482 T N -4.138 110.283 114.554 -0.222 0.000 3.054 482 T HA 0.265 4.615 4.350 0.000 0.000 0.255 482 T C 0.287 174.867 174.700 -0.200 0.000 1.035 482 T CA 0.720 62.717 62.100 -0.172 0.000 0.941 482 T CB -0.216 68.568 68.868 -0.141 0.000 1.026 482 T HN 0.576 nan 8.240 nan 0.000 0.533 483 E N 0.717 120.690 120.200 -0.378 0.000 2.791 483 E HA -0.132 4.218 4.350 0.000 0.000 0.271 483 E C -0.899 175.569 176.600 -0.221 0.000 1.044 483 E CA 0.576 56.777 56.400 -0.332 0.000 0.814 483 E CB -1.072 28.629 29.700 0.002 0.000 1.400 483 E HN 0.600 nan 8.360 nan 0.000 0.423 484 E N 0.004 119.999 120.200 -0.341 0.000 2.199 484 E HA 0.365 4.715 4.350 0.000 0.000 0.269 484 E C -0.433 176.051 176.600 -0.194 0.000 0.899 484 E CA -0.605 55.726 56.400 -0.115 0.000 0.772 484 E CB 0.838 30.505 29.700 -0.054 0.000 1.155 484 E HN 0.046 nan 8.360 nan 0.000 0.408 485 Y N 0.370 120.676 120.300 0.010 0.000 2.316 485 Y HA 0.597 5.147 4.550 -0.000 0.000 0.324 485 Y C 1.296 177.194 175.900 -0.003 0.000 1.267 485 Y CA 0.497 58.565 58.100 -0.053 0.000 1.311 485 Y CB 1.543 40.017 38.460 0.024 0.000 1.267 485 Y HN 0.676 nan 8.280 nan 0.000 0.516 486 G N 0.653 109.496 108.800 0.073 0.000 2.351 486 G HA2 -0.047 3.913 3.960 0.000 0.000 0.279 486 G HA3 -0.047 3.913 3.960 0.000 0.000 0.279 486 G C -1.750 173.237 174.900 0.145 0.000 1.297 486 G CA -1.201 44.021 45.100 0.203 0.000 0.886 486 G HN 0.545 nan 8.290 nan 0.000 0.493 487 N N 1.205 119.987 118.700 0.136 0.000 2.401 487 N HA 0.124 4.864 4.740 0.000 0.000 0.255 487 N C 1.762 177.291 175.510 0.032 0.000 1.110 487 N CA -0.483 52.628 53.050 0.102 0.000 0.949 487 N CB 0.760 39.300 38.487 0.089 0.000 1.110 487 N HN 0.386 nan 8.380 nan 0.000 0.490 488 M N 3.489 123.094 119.600 0.008 0.000 2.149 488 M HA -0.178 4.302 4.480 0.000 0.000 0.261 488 M C 1.617 177.910 176.300 -0.010 0.000 1.064 488 M CA 1.157 56.443 55.300 -0.023 0.000 1.102 488 M CB -0.549 32.035 32.600 -0.027 0.000 1.369 488 M HN 0.559 nan 8.290 nan 0.000 0.408 489 I N 0.197 120.772 120.570 0.008 0.000 2.202 489 I HA -0.237 3.933 4.170 0.000 0.000 0.242 489 I C 1.886 178.007 176.117 0.006 0.000 1.091 489 I CA 1.329 62.634 61.300 0.008 0.000 1.368 489 I CB -1.650 36.360 38.000 0.016 0.000 1.058 489 I HN 0.206 nan 8.210 nan 0.000 0.410 490 D N 1.003 121.411 120.400 0.013 0.000 2.123 490 D HA -0.175 4.465 4.640 0.000 0.000 0.196 490 D C 2.181 178.481 176.300 0.000 0.000 0.992 490 D CA 1.284 55.291 54.000 0.012 0.000 0.833 490 D CB -0.246 40.568 40.800 0.023 0.000 0.954 490 D HN 0.317 nan 8.370 nan 0.000 0.455 491 M N -0.557 119.038 119.600 -0.008 0.000 2.686 491 M HA 0.103 4.583 4.480 0.000 0.000 0.246 491 M C 0.991 177.273 176.300 -0.030 0.000 1.096 491 M CA 0.605 55.890 55.300 -0.025 0.000 1.076 491 M CB 0.178 32.749 32.600 -0.047 0.000 1.504 491 M HN 0.087 nan 8.290 nan 0.000 0.524 492 G N 2.077 110.865 108.800 -0.020 0.000 2.198 492 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 492 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 492 G C -0.023 174.862 174.900 -0.026 0.000 1.025 492 G CA -0.144 44.944 45.100 -0.019 0.000 0.769 492 G HN 0.549 nan 8.290 nan 0.000 0.507 493 I N 0.797 121.348 120.570 -0.032 0.000 2.460 493 I HA 0.464 4.634 4.170 0.000 0.000 0.277 493 I C 0.242 176.344 176.117 -0.025 0.000 1.057 493 I CA -0.869 60.409 61.300 -0.037 0.000 1.179 493 I CB 0.467 38.430 38.000 -0.061 0.000 1.329 493 I HN 0.204 nan 8.210 nan 0.000 0.478 494 L N 3.125 124.339 121.223 -0.015 0.000 2.277 494 L HA 0.822 5.162 4.340 0.000 0.000 0.254 494 L C -1.049 175.820 176.870 -0.003 0.000 1.044 494 L CA -0.689 54.147 54.840 -0.006 0.000 0.842 494 L CB 1.331 43.389 42.059 -0.000 0.000 1.422 494 L HN 0.034 nan 8.230 nan 0.000 0.422 495 D N -0.818 119.584 120.400 0.004 0.000 2.819 495 D HA 0.443 5.083 4.640 0.000 0.000 0.232 495 D C -2.816 173.492 176.300 0.013 0.000 1.160 495 D CA -1.073 52.931 54.000 0.007 0.000 0.858 495 D CB 2.747 43.551 40.800 0.007 0.000 1.610 495 D HN 0.361 nan 8.370 nan 0.000 0.481 496 P HA 0.085 nan 4.420 nan 0.000 0.268 496 P C 0.857 178.170 177.300 0.022 0.000 1.204 496 P CA 0.065 63.179 63.100 0.023 0.000 0.768 496 P CB 0.673 32.392 31.700 0.032 0.000 0.842 497 T N 2.366 116.933 114.554 0.021 0.000 2.778 497 T HA -0.223 4.127 4.350 0.000 0.000 0.269 497 T C 1.612 176.325 174.700 0.021 0.000 1.050 497 T CA 1.322 63.433 62.100 0.019 0.000 1.137 497 T CB -0.289 68.589 68.868 0.016 0.000 0.860 497 T HN 0.498 nan 8.240 nan 0.000 0.468 498 K N 0.861 121.277 120.400 0.027 0.000 2.057 498 K HA -0.104 4.216 4.320 0.000 0.000 0.207 498 K C 2.439 179.063 176.600 0.041 0.000 1.049 498 K CA 1.487 57.794 56.287 0.034 0.000 0.931 498 K CB -0.309 32.217 32.500 0.044 0.000 0.714 498 K HN 0.355 nan 8.250 nan 0.000 0.440 499 V N -0.495 119.443 119.914 0.039 0.000 2.548 499 V HA -0.131 3.989 4.120 0.000 0.000 0.249 499 V C 1.714 177.831 176.094 0.039 0.000 1.055 499 V CA 2.228 64.553 62.300 0.041 0.000 1.065 499 V CB -0.484 31.355 31.823 0.025 0.000 0.681 499 V HN 0.278 nan 8.190 nan 0.000 0.462 500 T N 0.504 115.075 114.554 0.028 0.000 2.812 500 T HA -0.101 4.249 4.350 0.000 0.000 0.264 500 T C 1.946 176.660 174.700 0.023 0.000 1.042 500 T CA 1.914 64.029 62.100 0.024 0.000 1.140 500 T CB -0.335 68.544 68.868 0.018 0.000 0.870 500 T HN 0.621 nan 8.240 nan 0.000 0.445 501 R N 0.988 121.498 120.500 0.017 0.000 2.083 501 R HA -0.102 4.238 4.340 0.000 0.000 0.237 501 R C 2.530 178.826 176.300 -0.007 0.000 1.137 501 R CA 1.876 57.977 56.100 0.001 0.000 0.951 501 R CB -0.412 29.886 30.300 -0.004 0.000 0.851 501 R HN 0.215 nan 8.270 nan 0.000 0.434 502 S N 0.522 116.236 115.700 0.023 0.000 2.356 502 S HA -0.152 4.318 4.470 0.000 0.000 0.223 502 S C 2.041 176.727 174.600 0.143 0.000 1.032 502 S CA 1.227 59.464 58.200 0.061 0.000 1.005 502 S CB -0.363 62.940 63.200 0.171 0.000 0.867 502 S HN 0.595 nan 8.310 nan 0.000 0.449 503 A N 1.399 124.292 122.820 0.123 0.000 1.892 503 A HA -0.122 4.198 4.320 0.000 0.000 0.218 503 A C 2.151 179.789 177.584 0.090 0.000 1.188 503 A CA 1.693 53.800 52.037 0.116 0.000 0.631 503 A CB -0.800 18.239 19.000 0.065 0.000 0.822 503 A HN 0.420 nan 8.150 nan 0.000 0.447 504 L N -0.197 121.052 121.223 0.045 0.000 2.005 504 L HA -0.181 4.159 4.340 0.000 0.000 0.207 504 L C 2.512 179.385 176.870 0.005 0.000 1.072 504 L CA 2.425 57.279 54.840 0.023 0.000 0.744 504 L CB -0.949 41.115 42.059 0.007 0.000 0.895 504 L HN 0.526 nan 8.230 nan 0.000 0.433 505 Q N -1.687 118.085 119.800 -0.047 0.000 2.096 505 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 505 Q C 2.181 178.112 176.000 -0.116 0.000 0.982 505 Q CA 2.124 57.853 55.803 -0.123 0.000 0.850 505 Q CB -0.388 28.206 28.738 -0.239 0.000 0.901 505 Q HN 0.517 nan 8.270 nan 0.000 0.422 506 Y N 0.259 120.561 120.300 0.004 0.000 2.200 506 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 506 Y C 2.423 178.325 175.900 0.002 0.000 1.137 506 Y CA 0.933 59.035 58.100 0.003 0.000 1.163 506 Y CB -0.702 37.758 38.460 0.001 0.000 0.988 506 Y HN 0.130 nan 8.280 nan 0.000 0.518 507 A N 0.037 122.952 122.820 0.159 0.000 1.883 507 A HA -0.167 4.153 4.320 0.000 0.000 0.217 507 A C 2.470 180.091 177.584 0.062 0.000 1.186 507 A CA 2.077 54.168 52.037 0.091 0.000 0.624 507 A CB -1.301 17.737 19.000 0.063 0.000 0.822 507 A HN 0.392 nan 8.150 nan 0.000 0.444 508 A N -0.798 122.048 122.820 0.043 0.000 1.933 508 A HA -0.089 4.231 4.320 0.000 0.000 0.218 508 A C 2.460 180.060 177.584 0.028 0.000 1.175 508 A CA 2.181 54.232 52.037 0.024 0.000 0.628 508 A CB -0.924 18.079 19.000 0.006 0.000 0.814 508 A HN 0.628 nan 8.150 nan 0.000 0.444 509 S N -0.737 114.986 115.700 0.039 0.000 2.351 509 S HA -0.155 4.315 4.470 0.000 0.000 0.220 509 S C 1.988 176.620 174.600 0.054 0.000 1.035 509 S CA 1.873 60.100 58.200 0.046 0.000 1.031 509 S CB -0.651 62.594 63.200 0.075 0.000 0.928 509 S HN 0.625 nan 8.310 nan 0.000 0.433 510 V N 1.691 121.646 119.914 0.069 0.000 2.515 510 V HA 0.043 4.163 4.120 0.000 0.000 0.250 510 V C 2.568 178.684 176.094 0.036 0.000 1.058 510 V CA 1.956 64.287 62.300 0.051 0.000 1.064 510 V CB -1.054 30.799 31.823 0.050 0.000 0.675 510 V HN 0.607 nan 8.190 nan 0.000 0.461 511 A N 0.094 122.935 122.820 0.035 0.000 1.898 511 A HA 0.003 4.323 4.320 0.000 0.000 0.216 511 A C 2.367 179.964 177.584 0.022 0.000 1.181 511 A CA 1.756 53.808 52.037 0.026 0.000 0.620 511 A CB -1.377 17.637 19.000 0.024 0.000 0.819 511 A HN 0.640 nan 8.150 nan 0.000 0.442 512 G N -0.106 108.707 108.800 0.022 0.000 2.418 512 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 512 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 512 G C 1.557 176.468 174.900 0.019 0.000 1.158 512 G CA 1.047 46.158 45.100 0.018 0.000 0.771 512 G HN 0.427 nan 8.290 nan 0.000 0.545 513 L N -0.304 120.932 121.223 0.022 0.000 2.046 513 L HA -0.053 4.287 4.340 0.000 0.000 0.208 513 L C 3.125 180.008 176.870 0.021 0.000 1.077 513 L CA 1.085 55.938 54.840 0.022 0.000 0.747 513 L CB -0.326 41.748 42.059 0.025 0.000 0.896 513 L HN 0.247 nan 8.230 nan 0.000 0.432 514 M N -0.647 118.966 119.600 0.021 0.000 2.132 514 M HA -0.197 4.283 4.480 0.000 0.000 0.263 514 M C 2.298 178.608 176.300 0.018 0.000 1.065 514 M CA 1.747 57.059 55.300 0.020 0.000 1.122 514 M CB -0.305 32.307 32.600 0.020 0.000 1.365 514 M HN 0.192 nan 8.290 nan 0.000 0.411 515 I N 0.100 120.680 120.570 0.017 0.000 2.423 515 I HA -0.224 3.946 4.170 0.000 0.000 0.254 515 I C 1.696 177.823 176.117 0.016 0.000 1.151 515 I CA 1.433 62.742 61.300 0.015 0.000 1.421 515 I CB -0.500 37.508 38.000 0.014 0.000 1.079 515 I HN 0.392 nan 8.210 nan 0.000 0.431 516 T N -3.053 111.511 114.554 0.017 0.000 3.251 516 T HA 0.175 4.525 4.350 0.000 0.000 0.259 516 T C 0.416 175.128 174.700 0.021 0.000 0.998 516 T CA -0.331 61.780 62.100 0.018 0.000 0.905 516 T CB -0.378 68.500 68.868 0.017 0.000 1.067 516 T HN -0.072 nan 8.240 nan 0.000 0.569 517 T N 1.923 116.490 114.554 0.021 0.000 2.795 517 T HA 0.378 4.728 4.350 0.000 0.000 0.282 517 T C 0.491 175.206 174.700 0.025 0.000 0.980 517 T CA -0.582 61.530 62.100 0.021 0.000 1.012 517 T CB 1.759 70.637 68.868 0.018 0.000 0.936 517 T HN 0.098 nan 8.240 nan 0.000 0.457 518 E N 0.454 120.674 120.200 0.033 0.000 2.485 518 E HA 0.184 4.534 4.350 0.000 0.000 0.213 518 E C 0.035 176.666 176.600 0.053 0.000 0.923 518 E CA 0.115 56.551 56.400 0.060 0.000 1.054 518 E CB 0.829 30.582 29.700 0.088 0.000 1.077 518 E HN 0.566 nan 8.360 nan 0.000 0.509 519 C N 0.563 119.855 119.300 -0.014 0.000 2.888 519 C HA 0.714 5.174 4.460 0.000 0.000 0.308 519 C C -1.370 173.547 174.990 -0.122 0.000 1.213 519 C CA -0.567 58.354 59.018 -0.162 0.000 1.461 519 C CB 0.620 28.259 27.740 -0.167 0.000 1.934 519 C HN 0.132 nan 8.230 nan 0.000 0.474 520 M N 4.852 124.360 119.600 -0.154 0.000 2.327 520 M HA 0.553 5.033 4.480 0.000 0.000 0.298 520 M C -1.198 175.147 176.300 0.075 0.000 1.065 520 M CA -0.528 54.791 55.300 0.032 0.000 0.916 520 M CB 2.104 34.835 32.600 0.218 0.000 1.630 520 M HN 0.378 nan 8.290 nan 0.000 0.442 521 V N 1.364 121.292 119.914 0.023 0.000 2.540 521 V HA 0.811 4.931 4.120 0.000 0.000 0.302 521 V C -0.244 175.800 176.094 -0.085 0.000 1.035 521 V CA -0.376 61.918 62.300 -0.009 0.000 0.873 521 V CB 1.943 33.747 31.823 -0.031 0.000 0.992 521 V HN 0.962 nan 8.190 nan 0.000 0.428 522 T N 1.786 116.248 114.554 -0.152 0.000 2.762 522 T HA 0.342 4.692 4.350 0.000 0.000 0.301 522 T C -1.453 173.140 174.700 -0.178 0.000 1.299 522 T CA -0.597 61.355 62.100 -0.247 0.000 1.005 522 T CB 1.984 70.534 68.868 -0.529 0.000 1.377 522 T HN 0.640 nan 8.240 nan 0.000 0.504 523 D N 1.457 121.761 120.400 -0.161 0.000 2.357 523 D HA 0.274 4.914 4.640 0.000 0.000 0.242 523 D C -0.088 176.154 176.300 -0.096 0.000 1.153 523 D CA -0.198 53.741 54.000 -0.102 0.000 0.918 523 D CB 0.726 41.477 40.800 -0.081 0.000 1.181 523 D HN 0.230 nan 8.370 nan 0.000 0.435 524 L N 3.359 124.554 121.223 -0.047 0.000 2.380 524 L HA 0.194 4.534 4.340 0.000 0.000 0.273 524 L C -1.319 175.534 176.870 -0.028 0.000 1.138 524 L CA -1.084 53.742 54.840 -0.022 0.000 0.832 524 L CB -0.261 41.797 42.059 -0.002 0.000 1.124 524 L HN 0.282 nan 8.230 nan 0.000 0.454 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 525 P CB 0.000 31.698 31.700 -0.002 0.000 0.726