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 1pf9_1_J 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 A N 3.475 126.293 122.820 -0.003 0.000 2.511 3 A HA 0.548 4.868 4.320 0.000 0.000 0.242 3 A C 0.452 178.034 177.584 -0.002 0.000 1.069 3 A CA 0.261 52.299 52.037 0.003 0.000 0.763 3 A CB 0.137 19.142 19.000 0.009 0.000 1.001 3 A HN 0.639 nan 8.150 nan 0.000 0.498 4 K N 1.445 121.846 120.400 0.002 0.000 2.168 4 K HA 0.424 4.744 4.320 0.000 0.000 0.239 4 K C -1.156 175.458 176.600 0.024 0.000 0.999 4 K CA -0.723 55.561 56.287 -0.006 0.000 0.900 4 K CB 1.228 33.718 32.500 -0.017 0.000 1.111 4 K HN 0.688 nan 8.250 nan 0.000 0.452 5 D N 1.071 121.490 120.400 0.032 0.000 2.381 5 D HA 0.284 4.924 4.640 0.000 0.000 0.235 5 D C -1.279 175.141 176.300 0.200 0.000 1.068 5 D CA -0.615 53.461 54.000 0.127 0.000 0.832 5 D CB 1.194 42.099 40.800 0.175 0.000 1.101 5 D HN 0.084 nan 8.370 nan 0.000 0.515 6 V N 4.212 124.213 119.914 0.145 0.000 2.417 6 V HA 0.450 4.570 4.120 0.000 0.000 0.291 6 V C 0.296 176.352 176.094 -0.064 0.000 1.024 6 V CA -0.757 61.556 62.300 0.021 0.000 0.861 6 V CB 1.573 33.356 31.823 -0.067 0.000 0.985 6 V HN 0.374 nan 8.190 nan 0.000 0.436 7 K N 3.184 123.469 120.400 -0.193 0.000 2.259 7 K HA 0.741 5.061 4.320 0.000 0.000 0.249 7 K C -1.526 174.806 176.600 -0.446 0.000 0.942 7 K CA -0.444 55.654 56.287 -0.316 0.000 0.816 7 K CB 1.891 34.012 32.500 -0.632 0.000 1.155 7 K HN 0.491 nan 8.250 nan 0.000 0.428 8 F N 0.547 120.458 119.950 -0.064 0.000 2.538 8 F HA 0.376 4.903 4.527 0.000 0.000 0.325 8 F C 1.323 177.099 175.800 -0.041 0.000 1.066 8 F CA 0.210 58.191 58.000 -0.032 0.000 0.946 8 F CB 1.842 40.830 39.000 -0.019 0.000 1.199 8 F HN 0.817 nan 8.300 nan 0.000 0.473 9 G N 2.218 111.138 108.800 0.200 0.000 2.693 9 G HA2 -0.503 3.457 3.960 0.000 0.000 0.354 9 G HA3 -0.503 3.457 3.960 0.000 0.000 0.354 9 G C 1.212 176.141 174.900 0.049 0.000 1.207 9 G CA 1.481 46.646 45.100 0.109 0.000 0.958 9 G HN 0.684 nan 8.290 nan 0.000 0.560 10 N N 1.166 119.887 118.700 0.036 0.000 2.039 10 N HA -0.045 4.695 4.740 0.000 0.000 0.193 10 N C 1.915 177.413 175.510 -0.020 0.000 1.044 10 N CA 1.966 55.020 53.050 0.007 0.000 0.847 10 N CB -0.401 38.088 38.487 0.004 0.000 1.030 10 N HN 0.563 nan 8.380 nan 0.000 0.422 11 D N 0.483 120.864 120.400 -0.030 0.000 2.177 11 D HA -0.255 4.385 4.640 0.000 0.000 0.189 11 D C 1.825 178.041 176.300 -0.140 0.000 1.002 11 D CA 1.755 55.701 54.000 -0.091 0.000 0.845 11 D CB -0.963 39.771 40.800 -0.110 0.000 0.960 11 D HN 0.346 nan 8.370 nan 0.000 0.447 12 A N 1.091 123.828 122.820 -0.140 0.000 1.896 12 A HA -0.309 4.011 4.320 0.000 0.000 0.220 12 A C 2.221 179.761 177.584 -0.073 0.000 1.206 12 A CA 2.423 54.370 52.037 -0.150 0.000 0.647 12 A CB -0.690 18.259 19.000 -0.084 0.000 0.828 12 A HN 0.216 nan 8.150 nan 0.000 0.455 13 R N -1.115 119.364 120.500 -0.035 0.000 2.075 13 R HA -0.026 4.314 4.340 0.000 0.000 0.232 13 R C 2.110 178.402 176.300 -0.015 0.000 1.126 13 R CA 1.222 57.316 56.100 -0.010 0.000 0.963 13 R CB -0.634 29.667 30.300 0.001 0.000 0.858 13 R HN 0.409 nan 8.270 nan 0.000 0.435 14 V N 1.839 121.736 119.914 -0.029 0.000 2.255 14 V HA -0.303 3.817 4.120 0.000 0.000 0.247 14 V C 2.282 178.362 176.094 -0.023 0.000 1.051 14 V CA 1.742 64.026 62.300 -0.026 0.000 1.018 14 V CB -0.398 31.406 31.823 -0.033 0.000 0.641 14 V HN 0.208 nan 8.190 nan 0.000 0.445 15 K N -0.549 119.822 120.400 -0.049 0.000 2.059 15 K HA -0.192 4.128 4.320 0.000 0.000 0.212 15 K C 2.097 178.715 176.600 0.030 0.000 1.050 15 K CA 1.844 58.119 56.287 -0.020 0.000 0.927 15 K CB -0.726 31.726 32.500 -0.081 0.000 0.714 15 K HN 0.414 nan 8.250 nan 0.000 0.447 16 M N 0.002 119.619 119.600 0.030 0.000 2.149 16 M HA -0.201 4.279 4.480 0.000 0.000 0.261 16 M C 2.143 178.461 176.300 0.029 0.000 1.064 16 M CA 1.140 56.466 55.300 0.043 0.000 1.102 16 M CB -0.305 32.318 32.600 0.038 0.000 1.369 16 M HN 0.069 nan 8.290 nan 0.000 0.408 17 L N 0.548 121.782 121.223 0.018 0.000 1.988 17 L HA -0.178 4.162 4.340 0.000 0.000 0.207 17 L C 2.423 179.303 176.870 0.015 0.000 1.071 17 L CA 1.892 56.740 54.840 0.014 0.000 0.744 17 L CB -0.624 41.439 42.059 0.008 0.000 0.893 17 L HN 0.157 nan 8.230 nan 0.000 0.433 18 R N -0.317 120.192 120.500 0.014 0.000 2.083 18 R HA -0.136 4.204 4.340 0.000 0.000 0.237 18 R C 2.205 178.518 176.300 0.021 0.000 1.137 18 R CA 1.294 57.403 56.100 0.015 0.000 0.951 18 R CB -1.382 28.927 30.300 0.015 0.000 0.851 18 R HN 0.599 nan 8.270 nan 0.000 0.434 19 G N 1.325 110.143 108.800 0.029 0.000 2.631 19 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 19 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 19 G C 1.482 176.396 174.900 0.022 0.000 1.214 19 G CA 1.438 46.557 45.100 0.031 0.000 0.785 19 G HN 0.332 nan 8.290 nan 0.000 0.596 20 V N 0.930 120.858 119.914 0.022 0.000 2.332 20 V HA -0.235 3.885 4.120 0.000 0.000 0.248 20 V C 2.198 178.300 176.094 0.014 0.000 1.055 20 V CA 2.900 65.210 62.300 0.017 0.000 1.038 20 V CB -0.885 30.949 31.823 0.018 0.000 0.651 20 V HN 0.534 nan 8.190 nan 0.000 0.450 21 N N -0.203 118.505 118.700 0.013 0.000 2.061 21 N HA -0.173 4.567 4.740 0.000 0.000 0.193 21 N C 1.814 177.329 175.510 0.010 0.000 1.030 21 N CA 1.810 54.867 53.050 0.011 0.000 0.856 21 N CB -0.299 38.194 38.487 0.010 0.000 1.023 21 N HN 0.463 nan 8.380 nan 0.000 0.424 22 V N 1.732 121.653 119.914 0.010 0.000 2.287 22 V HA -0.230 3.890 4.120 0.000 0.000 0.248 22 V C 2.245 178.343 176.094 0.007 0.000 1.053 22 V CA 1.348 63.654 62.300 0.009 0.000 1.027 22 V CB -0.589 31.240 31.823 0.010 0.000 0.646 22 V HN 0.399 nan 8.190 nan 0.000 0.447 23 L N 0.003 121.231 121.223 0.007 0.000 1.956 23 L HA -0.262 4.078 4.340 0.000 0.000 0.216 23 L C 2.613 179.485 176.870 0.004 0.000 1.073 23 L CA 2.605 57.448 54.840 0.004 0.000 0.762 23 L CB -0.812 41.250 42.059 0.005 0.000 0.889 23 L HN 0.394 nan 8.230 nan 0.000 0.433 24 A N -0.607 122.217 122.820 0.006 0.000 1.902 24 A HA -0.245 4.075 4.320 0.000 0.000 0.217 24 A C 1.786 179.374 177.584 0.006 0.000 1.181 24 A CA 1.949 53.990 52.037 0.006 0.000 0.623 24 A CB -0.609 18.396 19.000 0.009 0.000 0.818 24 A HN 0.545 nan 8.150 nan 0.000 0.443 25 D N -0.090 120.314 120.400 0.006 0.000 2.219 25 D HA 0.021 4.661 4.640 0.000 0.000 0.205 25 D C 2.086 178.388 176.300 0.004 0.000 0.970 25 D CA 1.306 55.310 54.000 0.005 0.000 0.851 25 D CB -0.260 40.543 40.800 0.006 0.000 0.943 25 D HN 0.452 nan 8.370 nan 0.000 0.488 26 A N 0.271 123.093 122.820 0.003 0.000 1.930 26 A HA -0.032 4.288 4.320 0.000 0.000 0.215 26 A C 2.259 179.844 177.584 0.001 0.000 1.176 26 A CA 0.738 52.776 52.037 0.002 0.000 0.632 26 A CB -0.384 18.617 19.000 0.001 0.000 0.819 26 A HN 0.183 nan 8.150 nan 0.000 0.445 27 V N 0.793 120.707 119.914 0.001 0.000 2.878 27 V HA -0.082 4.038 4.120 0.000 0.000 0.250 27 V C 2.283 178.377 176.094 0.001 0.000 1.075 27 V CA 2.011 64.311 62.300 -0.001 0.000 1.096 27 V CB -0.378 31.443 31.823 -0.003 0.000 0.724 27 V HN 0.767 nan 8.190 nan 0.000 0.467 28 K N 0.583 120.985 120.400 0.003 0.000 2.366 28 K HA -0.011 4.309 4.320 0.000 0.000 0.198 28 K C 1.554 178.158 176.600 0.005 0.000 1.044 28 K CA 1.570 57.860 56.287 0.005 0.000 0.973 28 K CB -0.325 32.179 32.500 0.007 0.000 0.767 28 K HN 0.484 nan 8.250 nan 0.000 0.475 29 V N -0.020 119.897 119.914 0.004 0.000 3.444 29 V HA -0.059 4.061 4.120 0.000 0.000 0.271 29 V C 1.635 177.731 176.094 0.004 0.000 1.188 29 V CA 1.375 63.678 62.300 0.005 0.000 1.168 29 V CB -1.066 30.759 31.823 0.004 0.000 0.810 29 V HN 0.498 nan 8.190 nan 0.000 0.500 30 T N -3.346 111.209 114.554 0.002 0.000 3.134 30 T HA 0.264 4.614 4.350 0.000 0.000 0.260 30 T C 1.299 175.999 174.700 0.000 0.000 1.027 30 T CA 0.397 62.498 62.100 0.001 0.000 0.913 30 T CB 0.577 69.444 68.868 -0.001 0.000 1.046 30 T HN 0.333 nan 8.240 nan 0.000 0.553 31 L N 2.417 123.642 121.223 0.003 0.000 2.044 31 L HA 0.427 4.767 4.340 0.000 0.000 0.205 31 L C 1.555 178.427 176.870 0.003 0.000 1.075 31 L CA 1.248 56.090 54.840 0.003 0.000 0.747 31 L CB -1.200 40.863 42.059 0.007 0.000 0.903 31 L HN 0.383 nan 8.230 nan 0.000 0.435 32 G N -0.676 108.128 108.800 0.006 0.000 2.590 32 G HA2 0.130 4.090 3.960 0.000 0.000 0.276 32 G HA3 0.130 4.090 3.960 0.000 0.000 0.276 32 G C -1.640 173.255 174.900 -0.009 0.000 1.337 32 G CA 0.145 45.246 45.100 0.002 0.000 1.030 32 G HN 0.359 nan 8.290 nan 0.000 0.534 33 P HA 0.067 nan 4.420 nan 0.000 0.237 33 P C 0.384 177.671 177.300 -0.022 0.000 1.178 33 P CA 0.983 64.067 63.100 -0.027 0.000 0.766 33 P CB 0.386 32.058 31.700 -0.046 0.000 0.876 34 K N 0.402 120.794 120.400 -0.014 0.000 3.202 34 K HA 0.327 4.647 4.320 0.000 0.000 0.206 34 K C 0.767 177.366 176.600 -0.001 0.000 1.142 34 K CA -0.408 55.874 56.287 -0.009 0.000 0.979 34 K CB 0.865 33.360 32.500 -0.007 0.000 0.863 34 K HN 0.000 nan 8.250 nan 0.000 0.479 35 G N 0.800 109.599 108.800 -0.002 0.000 2.667 35 G HA2 0.138 4.098 3.960 0.000 0.000 0.250 35 G HA3 0.138 4.098 3.960 0.000 0.000 0.250 35 G C 0.090 174.990 174.900 0.000 0.000 1.212 35 G CA -0.467 44.633 45.100 0.000 0.000 0.874 35 G HN 0.155 nan 8.290 nan 0.000 0.561 36 R N -0.303 120.198 120.500 0.002 0.000 2.607 36 R HA 0.283 4.623 4.340 0.000 0.000 0.261 36 R C 0.093 176.393 176.300 0.000 0.000 1.051 36 R CA -0.722 55.378 56.100 0.002 0.000 1.110 36 R CB 0.482 30.784 30.300 0.003 0.000 1.158 36 R HN 0.656 nan 8.270 nan 0.000 0.543 37 N N 0.052 118.753 118.700 0.000 0.000 2.487 37 N HA 0.279 5.019 4.740 0.000 0.000 0.292 37 N C -0.655 174.855 175.510 0.000 0.000 1.108 37 N CA -0.496 52.554 53.050 0.000 0.000 0.956 37 N CB 1.877 40.364 38.487 -0.000 0.000 1.176 37 N HN 0.062 nan 8.380 nan 0.000 0.484 38 V N 1.671 121.585 119.914 0.000 0.000 2.513 38 V HA 0.264 4.384 4.120 0.000 0.000 0.299 38 V C 0.129 176.223 176.094 0.000 0.000 1.035 38 V CA -0.831 61.469 62.300 0.000 0.000 0.889 38 V CB 2.020 33.843 31.823 -0.000 0.000 0.988 38 V HN 0.358 nan 8.190 nan 0.000 0.440 39 V N 6.001 125.915 119.914 0.000 0.000 2.407 39 V HA 0.401 4.521 4.120 0.000 0.000 0.278 39 V C -0.481 175.613 176.094 0.001 0.000 1.037 39 V CA -0.512 61.788 62.300 0.001 0.000 0.900 39 V CB 1.347 33.170 31.823 0.000 0.000 0.983 39 V HN 0.490 nan 8.190 nan 0.000 0.459 40 L N 4.323 125.547 121.223 0.002 0.000 2.318 40 L HA 0.486 4.826 4.340 0.000 0.000 0.277 40 L C 0.051 176.923 176.870 0.004 0.000 1.008 40 L CA -0.370 54.472 54.840 0.002 0.000 0.846 40 L CB 0.895 42.956 42.059 0.003 0.000 1.220 40 L HN 0.581 nan 8.230 nan 0.000 0.423 41 D N 3.171 123.572 120.400 0.001 0.000 2.419 41 D HA 0.116 4.756 4.640 0.000 0.000 0.236 41 D C -0.098 176.206 176.300 0.007 0.000 1.165 41 D CA 0.599 54.599 54.000 0.000 0.000 0.882 41 D CB 0.810 41.605 40.800 -0.009 0.000 1.201 41 D HN 0.257 nan 8.370 nan 0.000 0.443 42 K N 1.197 121.605 120.400 0.013 0.000 2.535 42 K HA 0.187 4.507 4.320 0.000 0.000 0.250 42 K C 0.769 177.390 176.600 0.035 0.000 0.948 42 K CA -0.486 55.824 56.287 0.038 0.000 0.796 42 K CB 1.250 33.782 32.500 0.053 0.000 1.216 42 K HN 0.380 nan 8.250 nan 0.000 0.432 43 S N 2.831 118.553 115.700 0.037 0.000 2.401 43 S HA -0.176 4.294 4.470 0.000 0.000 0.236 43 S C 0.662 175.149 174.600 -0.190 0.000 1.058 43 S CA 1.508 59.642 58.200 -0.111 0.000 1.151 43 S CB -0.376 62.732 63.200 -0.152 0.000 1.049 43 S HN 0.470 nan 8.310 nan 0.000 0.432 44 F N 1.212 121.160 119.950 -0.002 0.000 2.397 44 F HA 0.617 5.144 4.527 0.000 0.000 0.331 44 F C 1.228 177.027 175.800 -0.002 0.000 1.090 44 F CA -0.195 57.804 58.000 -0.002 0.000 1.065 44 F CB 0.315 39.314 39.000 -0.001 0.000 1.184 44 F HN 0.512 nan 8.300 nan 0.000 0.499 45 G N 0.507 109.405 108.800 0.164 0.000 2.693 45 G HA2 0.195 4.155 3.960 0.000 0.000 0.226 45 G HA3 0.195 4.155 3.960 0.000 0.000 0.226 45 G C -0.633 174.299 174.900 0.053 0.000 1.354 45 G CA -0.698 44.459 45.100 0.095 0.000 0.873 45 G HN 1.166 nan 8.290 nan 0.000 0.562 46 A N 1.088 123.932 122.820 0.040 0.000 2.351 46 A HA 0.780 5.100 4.320 0.000 0.000 0.257 46 A C -0.710 176.887 177.584 0.023 0.000 1.087 46 A CA 0.004 52.056 52.037 0.024 0.000 0.798 46 A CB -0.079 18.932 19.000 0.019 0.000 1.033 46 A HN 0.934 nan 8.150 nan 0.000 0.488 47 P HA 0.237 nan 4.420 nan 0.000 0.274 47 P C -0.355 176.952 177.300 0.012 0.000 1.260 47 P CA -0.046 63.061 63.100 0.012 0.000 0.793 47 P CB 0.319 32.023 31.700 0.005 0.000 1.048 48 T N 0.780 115.340 114.554 0.010 0.000 2.770 48 T HA 0.509 4.859 4.350 0.000 0.000 0.283 48 T C 0.140 174.843 174.700 0.005 0.000 0.988 48 T CA -0.342 61.764 62.100 0.009 0.000 0.957 48 T CB -0.089 68.784 68.868 0.010 0.000 0.930 48 T HN 0.156 nan 8.240 nan 0.000 0.443 49 I N 2.917 123.489 120.570 0.004 0.000 2.353 49 I HA 0.554 4.724 4.170 0.000 0.000 0.293 49 I C 0.543 176.661 176.117 0.002 0.000 0.992 49 I CA -0.487 60.814 61.300 0.002 0.000 1.268 49 I CB 1.642 39.643 38.000 0.002 0.000 1.387 49 I HN 0.441 nan 8.210 nan 0.000 0.478 50 T N 4.256 118.811 114.554 0.001 0.000 2.889 50 T HA 0.346 4.696 4.350 0.000 0.000 0.315 50 T C -0.114 174.585 174.700 -0.001 0.000 1.291 50 T CA -0.618 61.482 62.100 -0.000 0.000 1.028 50 T CB 1.668 70.536 68.868 -0.000 0.000 1.235 50 T HN 0.679 nan 8.240 nan 0.000 0.491 51 K N 1.402 121.801 120.400 -0.002 0.000 2.438 51 K HA 0.192 4.512 4.320 0.000 0.000 0.205 51 K C -0.569 176.029 176.600 -0.004 0.000 1.033 51 K CA -0.238 56.047 56.287 -0.003 0.000 1.089 51 K CB 0.493 32.990 32.500 -0.003 0.000 0.857 51 K HN 0.398 nan 8.250 nan 0.000 0.522 52 D N 0.160 120.558 120.400 -0.004 0.000 2.428 52 D HA 0.107 4.747 4.640 0.000 0.000 0.221 52 D C 1.135 177.431 176.300 -0.007 0.000 1.123 52 D CA -0.301 53.696 54.000 -0.005 0.000 0.869 52 D CB 1.205 42.002 40.800 -0.005 0.000 1.032 52 D HN 0.198 nan 8.370 nan 0.000 0.506 53 G N 2.486 111.281 108.800 -0.008 0.000 2.507 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.221 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.221 53 G C 1.520 176.413 174.900 -0.012 0.000 1.119 53 G CA 0.825 45.920 45.100 -0.009 0.000 0.751 53 G HN 0.479 nan 8.290 nan 0.000 0.574 54 V N 0.717 120.622 119.914 -0.015 0.000 2.343 54 V HA -0.177 3.943 4.120 0.000 0.000 0.247 54 V C 3.100 179.186 176.094 -0.014 0.000 1.051 54 V CA 2.203 64.492 62.300 -0.018 0.000 1.036 54 V CB -0.433 31.377 31.823 -0.021 0.000 0.654 54 V HN 0.385 nan 8.190 nan 0.000 0.451 55 S N -0.260 115.434 115.700 -0.010 0.000 2.359 55 S HA -0.181 4.289 4.470 0.000 0.000 0.224 55 S C 1.992 176.588 174.600 -0.006 0.000 1.035 55 S CA 1.637 59.833 58.200 -0.007 0.000 1.018 55 S CB -0.225 62.972 63.200 -0.005 0.000 0.876 55 S HN 0.379 nan 8.310 nan 0.000 0.448 56 V N 2.111 122.021 119.914 -0.006 0.000 2.237 56 V HA -0.231 3.889 4.120 0.000 0.000 0.245 56 V C 2.674 178.764 176.094 -0.006 0.000 1.046 56 V CA 1.765 64.062 62.300 -0.005 0.000 1.007 56 V CB -1.394 30.427 31.823 -0.004 0.000 0.638 56 V HN 0.541 nan 8.190 nan 0.000 0.445 57 A N 0.382 123.196 122.820 -0.009 0.000 1.896 57 A HA -0.389 3.931 4.320 0.000 0.000 0.220 57 A C 2.368 179.945 177.584 -0.011 0.000 1.206 57 A CA 2.884 54.915 52.037 -0.011 0.000 0.647 57 A CB -0.815 18.176 19.000 -0.015 0.000 0.828 57 A HN 0.550 nan 8.150 nan 0.000 0.455 58 R N -0.785 119.707 120.500 -0.013 0.000 2.154 58 R HA -0.223 4.117 4.340 0.000 0.000 0.248 58 R C 1.721 178.015 176.300 -0.010 0.000 1.155 58 R CA 2.023 58.115 56.100 -0.013 0.000 0.979 58 R CB -0.220 30.072 30.300 -0.013 0.000 0.869 58 R HN 0.463 nan 8.270 nan 0.000 0.452 59 E N -0.087 120.109 120.200 -0.007 0.000 2.371 59 E HA 0.073 4.423 4.350 0.000 0.000 0.194 59 E C -0.183 176.414 176.600 -0.005 0.000 1.012 59 E CA 0.182 56.579 56.400 -0.005 0.000 0.860 59 E CB 0.222 29.920 29.700 -0.003 0.000 0.811 59 E HN 0.226 nan 8.360 nan 0.000 0.502 60 I N 2.068 122.634 120.570 -0.006 0.000 2.436 60 I HA 0.153 4.323 4.170 0.000 0.000 0.289 60 I C 0.196 176.310 176.117 -0.005 0.000 1.083 60 I CA 0.242 61.539 61.300 -0.004 0.000 1.372 60 I CB 0.171 38.169 38.000 -0.002 0.000 1.408 60 I HN 0.044 nan 8.210 nan 0.000 0.516 61 E N 7.611 127.809 120.200 -0.004 0.000 2.311 61 E HA 0.511 4.861 4.350 0.000 0.000 0.281 61 E C -1.852 174.747 176.600 -0.002 0.000 0.905 61 E CA -0.607 55.791 56.400 -0.005 0.000 0.778 61 E CB 1.875 31.570 29.700 -0.008 0.000 1.240 61 E HN 0.453 nan 8.360 nan 0.000 0.410 62 L N 3.261 124.485 121.223 0.001 0.000 2.334 62 L HA 0.422 4.762 4.340 0.000 0.000 0.270 62 L C 1.511 178.384 176.870 0.005 0.000 1.018 62 L CA -0.612 54.231 54.840 0.006 0.000 0.811 62 L CB 1.400 43.468 42.059 0.015 0.000 1.271 62 L HN 0.745 nan 8.230 nan 0.000 0.443 63 E N 0.341 120.547 120.200 0.009 0.000 2.046 63 E HA -0.164 4.186 4.350 0.000 0.000 0.190 63 E C 0.425 177.035 176.600 0.015 0.000 0.982 63 E CA 0.488 56.893 56.400 0.008 0.000 0.800 63 E CB 0.248 29.954 29.700 0.010 0.000 0.756 63 E HN 0.639 nan 8.360 nan 0.000 0.449 64 D N 1.811 122.233 120.400 0.036 0.000 2.368 64 D HA -0.043 4.597 4.640 0.000 0.000 0.268 64 D C -0.406 175.933 176.300 0.064 0.000 1.298 64 D CA 0.178 54.221 54.000 0.072 0.000 0.938 64 D CB 0.473 41.329 40.800 0.093 0.000 1.101 64 D HN 0.102 nan 8.370 nan 0.000 0.509 65 K N 2.849 123.254 120.400 0.008 0.000 2.229 65 K HA 0.032 4.352 4.320 0.000 0.000 0.250 65 K C 0.794 177.393 176.600 -0.001 0.000 1.016 65 K CA -0.429 55.792 56.287 -0.111 0.000 0.866 65 K CB 0.633 32.959 32.500 -0.290 0.000 1.028 65 K HN 0.393 nan 8.250 nan 0.000 0.514 66 F N -1.337 118.601 119.950 -0.019 0.000 2.529 66 F HA -0.365 4.162 4.527 0.000 0.000 0.744 66 F C 2.023 177.814 175.800 -0.015 0.000 0.485 66 F CA 1.856 59.843 58.000 -0.022 0.000 0.764 66 F CB -1.422 37.564 39.000 -0.022 0.000 1.616 66 F HN 0.757 nan 8.300 nan 0.000 0.276 67 E N 0.228 120.568 120.200 0.234 0.000 2.065 67 E HA -0.314 4.036 4.350 0.000 0.000 0.201 67 E C 1.636 178.279 176.600 0.072 0.000 1.016 67 E CA 1.931 58.399 56.400 0.113 0.000 0.818 67 E CB -0.365 29.387 29.700 0.086 0.000 0.749 67 E HN 0.483 nan 8.360 nan 0.000 0.453 68 N N -0.126 118.605 118.700 0.053 0.000 2.069 68 N HA -0.179 4.561 4.740 0.000 0.000 0.191 68 N C 1.768 177.285 175.510 0.012 0.000 1.031 68 N CA 1.622 54.682 53.050 0.017 0.000 0.852 68 N CB -0.030 38.452 38.487 -0.009 0.000 1.018 68 N HN 0.122 nan 8.380 nan 0.000 0.423 69 M N -0.615 118.992 119.600 0.012 0.000 2.108 69 M HA -0.096 4.384 4.480 0.000 0.000 0.261 69 M C 2.228 178.544 176.300 0.027 0.000 1.066 69 M CA 1.709 57.013 55.300 0.007 0.000 1.107 69 M CB -0.811 31.794 32.600 0.007 0.000 1.356 69 M HN 0.346 nan 8.290 nan 0.000 0.406 70 G N 0.225 109.053 108.800 0.047 0.000 2.514 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 70 G C 1.630 176.544 174.900 0.025 0.000 1.198 70 G CA 1.265 46.388 45.100 0.039 0.000 0.780 70 G HN 0.553 nan 8.290 nan 0.000 0.565 71 A N -0.378 122.455 122.820 0.021 0.000 1.902 71 A HA -0.084 4.236 4.320 0.000 0.000 0.217 71 A C 2.402 179.989 177.584 0.006 0.000 1.181 71 A CA 2.083 54.127 52.037 0.012 0.000 0.623 71 A CB -0.387 18.619 19.000 0.010 0.000 0.818 71 A HN 0.324 nan 8.150 nan 0.000 0.443 72 Q N -0.900 118.902 119.800 0.003 0.000 2.224 72 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 72 Q C 2.054 178.053 176.000 -0.002 0.000 0.970 72 Q CA 1.342 57.143 55.803 -0.004 0.000 0.865 72 Q CB -0.432 28.300 28.738 -0.010 0.000 0.922 72 Q HN 0.792 nan 8.270 nan 0.000 0.445 73 M N -0.799 118.805 119.600 0.006 0.000 2.077 73 M HA -0.142 4.338 4.480 0.000 0.000 0.261 73 M C 2.198 178.505 176.300 0.012 0.000 1.070 73 M CA 1.080 56.387 55.300 0.011 0.000 1.125 73 M CB -0.218 32.394 32.600 0.020 0.000 1.339 73 M HN -0.051 nan 8.290 nan 0.000 0.409 74 V N 0.462 120.384 119.914 0.013 0.000 2.261 74 V HA -0.305 3.815 4.120 0.000 0.000 0.246 74 V C 2.187 178.278 176.094 -0.005 0.000 1.047 74 V CA 1.844 64.151 62.300 0.011 0.000 1.015 74 V CB -0.772 31.059 31.823 0.013 0.000 0.642 74 V HN 0.427 nan 8.190 nan 0.000 0.446 75 K N -0.308 120.086 120.400 -0.009 0.000 2.077 75 K HA -0.317 4.003 4.320 0.000 0.000 0.213 75 K C 2.291 178.869 176.600 -0.037 0.000 1.051 75 K CA 2.287 58.561 56.287 -0.022 0.000 0.929 75 K CB -0.291 32.199 32.500 -0.018 0.000 0.715 75 K HN 0.533 nan 8.250 nan 0.000 0.451 76 E N 0.279 120.462 120.200 -0.028 0.000 2.085 76 E HA -0.193 4.157 4.350 0.000 0.000 0.194 76 E C 1.982 178.538 176.600 -0.074 0.000 0.994 76 E CA 1.261 57.638 56.400 -0.038 0.000 0.801 76 E CB 0.097 29.787 29.700 -0.017 0.000 0.743 76 E HN 0.111 nan 8.360 nan 0.000 0.453 77 V N 0.246 120.125 119.914 -0.058 0.000 2.535 77 V HA -0.075 4.045 4.120 0.000 0.000 0.246 77 V C 2.126 178.076 176.094 -0.240 0.000 1.045 77 V CA 1.512 63.759 62.300 -0.088 0.000 1.058 77 V CB 0.040 31.906 31.823 0.072 0.000 0.689 77 V HN 0.386 nan 8.190 nan 0.000 0.461 78 A N -0.746 121.997 122.820 -0.129 0.000 1.968 78 A HA -0.165 4.155 4.320 0.000 0.000 0.217 78 A C 2.527 180.005 177.584 -0.176 0.000 1.169 78 A CA 1.931 53.892 52.037 -0.128 0.000 0.638 78 A CB -0.680 18.286 19.000 -0.057 0.000 0.812 78 A HN 0.605 nan 8.150 nan 0.000 0.446 79 S N -0.167 115.437 115.700 -0.159 0.000 2.402 79 S HA -0.148 4.322 4.470 0.000 0.000 0.229 79 S C 1.923 176.394 174.600 -0.216 0.000 1.021 79 S CA 1.495 59.606 58.200 -0.149 0.000 0.974 79 S CB -0.324 62.818 63.200 -0.098 0.000 0.800 79 S HN 0.585 nan 8.310 nan 0.000 0.484 80 K N 1.083 121.281 120.400 -0.336 0.000 2.097 80 K HA 0.038 4.358 4.320 0.000 0.000 0.205 80 K C 2.524 178.761 176.600 -0.604 0.000 1.050 80 K CA 1.028 57.043 56.287 -0.453 0.000 0.938 80 K CB -0.546 31.594 32.500 -0.601 0.000 0.718 80 K HN 0.477 nan 8.250 nan 0.000 0.442 81 A N 2.707 125.053 122.820 -0.791 0.000 1.849 81 A HA -0.286 4.034 4.320 0.000 0.000 0.217 81 A C 2.079 179.553 177.584 -0.184 0.000 1.202 81 A CA 2.034 53.827 52.037 -0.407 0.000 0.629 81 A CB -0.966 17.923 19.000 -0.185 0.000 0.834 81 A HN 0.359 nan 8.150 nan 0.000 0.447 82 N N -0.061 118.536 118.700 -0.172 0.000 2.137 82 N HA -0.210 4.530 4.740 0.000 0.000 0.190 82 N C 1.183 176.609 175.510 -0.141 0.000 1.017 82 N CA 1.889 54.856 53.050 -0.139 0.000 0.859 82 N CB -0.435 37.978 38.487 -0.124 0.000 1.002 82 N HN 0.421 nan 8.380 nan 0.000 0.428 83 D N 0.084 120.402 120.400 -0.135 0.000 2.149 83 D HA -0.070 4.570 4.640 0.000 0.000 0.198 83 D C 1.452 177.721 176.300 -0.052 0.000 0.990 83 D CA 1.226 55.172 54.000 -0.090 0.000 0.839 83 D CB -0.117 40.631 40.800 -0.086 0.000 0.948 83 D HN 0.447 nan 8.370 nan 0.000 0.460 84 A N -0.517 122.280 122.820 -0.038 0.000 2.169 84 A HA 0.449 4.769 4.320 0.000 0.000 0.210 84 A C 1.854 179.448 177.584 0.017 0.000 1.168 84 A CA 1.075 53.127 52.037 0.024 0.000 0.813 84 A CB 0.399 19.460 19.000 0.101 0.000 0.861 84 A HN 0.195 nan 8.150 nan 0.000 0.481 85 A N -2.611 120.194 122.820 -0.025 0.000 2.026 85 A HA 0.489 4.809 4.320 0.000 0.000 0.198 85 A C 1.637 179.165 177.584 -0.094 0.000 1.390 85 A CA 1.183 53.205 52.037 -0.025 0.000 0.915 85 A CB 0.028 19.028 19.000 0.000 0.000 0.974 85 A HN 1.679 nan 8.150 nan 0.000 0.477 86 G N -1.443 107.235 108.800 -0.204 0.000 2.192 86 G HA2 -0.043 3.917 3.960 0.000 0.000 0.193 86 G HA3 -0.043 3.917 3.960 0.000 0.000 0.193 86 G C -0.315 174.435 174.900 -0.249 0.000 0.999 86 G CA 0.384 45.237 45.100 -0.411 0.000 0.659 86 G HN 0.704 nan 8.290 nan 0.000 0.503 87 D N -2.446 117.870 120.400 -0.139 0.000 2.725 87 D HA 0.552 5.192 4.640 0.000 0.000 0.292 87 D C 0.937 177.201 176.300 -0.059 0.000 1.288 87 D CA 1.075 55.023 54.000 -0.085 0.000 0.784 87 D CB 0.735 41.502 40.800 -0.054 0.000 1.308 87 D HN 1.293 nan 8.370 nan 0.000 0.429 88 G N -0.435 108.340 108.800 -0.041 0.000 2.253 88 G HA2 -0.304 3.656 3.960 0.000 0.000 0.209 88 G HA3 -0.304 3.656 3.960 0.000 0.000 0.209 88 G C 1.144 176.028 174.900 -0.027 0.000 0.997 88 G CA 1.039 46.126 45.100 -0.022 0.000 0.640 88 G HN 0.608 nan 8.290 nan 0.000 0.496 89 T N 1.068 115.593 114.554 -0.048 0.000 2.656 89 T HA -0.309 4.041 4.350 0.000 0.000 0.262 89 T C 2.278 176.960 174.700 -0.030 0.000 1.070 89 T CA 2.893 64.962 62.100 -0.051 0.000 1.160 89 T CB -1.052 67.784 68.868 -0.053 0.000 0.855 89 T HN 0.550 nan 8.240 nan 0.000 0.456 90 T N 1.324 115.865 114.554 -0.021 0.000 2.812 90 T HA -0.065 4.285 4.350 0.000 0.000 0.264 90 T C 2.368 177.067 174.700 -0.003 0.000 1.042 90 T CA 1.554 63.647 62.100 -0.011 0.000 1.140 90 T CB -0.754 68.109 68.868 -0.008 0.000 0.870 90 T HN 0.452 nan 8.240 nan 0.000 0.445 91 T N 2.193 116.747 114.554 -0.000 0.000 2.652 91 T HA -0.108 4.243 4.350 0.000 0.000 0.267 91 T C 2.397 177.106 174.700 0.015 0.000 1.039 91 T CA 1.386 63.491 62.100 0.009 0.000 1.153 91 T CB -0.684 68.191 68.868 0.011 0.000 0.863 91 T HN 0.428 nan 8.240 nan 0.000 0.428 92 A N 1.263 124.092 122.820 0.015 0.000 1.873 92 A HA -0.214 4.106 4.320 0.000 0.000 0.218 92 A C 2.558 180.156 177.584 0.024 0.000 1.193 92 A CA 2.547 54.602 52.037 0.029 0.000 0.629 92 A CB -1.498 17.516 19.000 0.024 0.000 0.826 92 A HN 0.515 nan 8.150 nan 0.000 0.447 93 T N -0.291 114.269 114.554 0.009 0.000 2.665 93 T HA -0.170 4.180 4.350 0.000 0.000 0.268 93 T C 1.854 176.562 174.700 0.013 0.000 1.035 93 T CA 1.770 63.875 62.100 0.009 0.000 1.151 93 T CB -0.595 68.273 68.868 0.000 0.000 0.862 93 T HN 0.179 nan 8.240 nan 0.000 0.438 94 V N 1.150 121.072 119.914 0.012 0.000 2.343 94 V HA -0.113 4.007 4.120 0.000 0.000 0.247 94 V C 2.438 178.543 176.094 0.017 0.000 1.051 94 V CA 1.489 63.797 62.300 0.014 0.000 1.036 94 V CB -0.614 31.217 31.823 0.013 0.000 0.654 94 V HN 0.422 nan 8.190 nan 0.000 0.451 95 L N -0.231 121.004 121.223 0.021 0.000 2.095 95 L HA -0.034 4.306 4.340 0.000 0.000 0.204 95 L C 2.732 179.617 176.870 0.025 0.000 1.080 95 L CA 1.236 56.090 54.840 0.024 0.000 0.759 95 L CB -0.772 41.304 42.059 0.029 0.000 0.914 95 L HN 0.320 nan 8.230 nan 0.000 0.439 96 A N -0.290 122.547 122.820 0.028 0.000 1.917 96 A HA -0.326 3.994 4.320 0.000 0.000 0.219 96 A C 2.276 179.874 177.584 0.023 0.000 1.182 96 A CA 2.202 54.256 52.037 0.030 0.000 0.633 96 A CB -0.659 18.360 19.000 0.031 0.000 0.819 96 A HN 0.522 nan 8.150 nan 0.000 0.448 97 Q N -0.713 119.099 119.800 0.019 0.000 2.079 97 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 97 Q C 2.216 178.225 176.000 0.015 0.000 0.974 97 Q CA 1.504 57.317 55.803 0.016 0.000 0.840 97 Q CB -0.339 28.407 28.738 0.013 0.000 0.898 97 Q HN 0.604 nan 8.270 nan 0.000 0.430 98 A N 0.825 123.654 122.820 0.016 0.000 1.902 98 A HA -0.173 4.147 4.320 0.000 0.000 0.217 98 A C 1.970 179.562 177.584 0.014 0.000 1.181 98 A CA 1.493 53.539 52.037 0.014 0.000 0.623 98 A CB -0.638 18.371 19.000 0.015 0.000 0.818 98 A HN 0.464 nan 8.150 nan 0.000 0.443 99 I N -0.405 120.175 120.570 0.016 0.000 2.202 99 I HA -0.220 3.950 4.170 0.000 0.000 0.242 99 I C 2.292 178.418 176.117 0.014 0.000 1.091 99 I CA 1.264 62.573 61.300 0.015 0.000 1.368 99 I CB -0.364 37.645 38.000 0.016 0.000 1.058 99 I HN 0.261 nan 8.210 nan 0.000 0.410 100 I N 0.379 120.958 120.570 0.016 0.000 2.226 100 I HA -0.271 3.899 4.170 0.000 0.000 0.245 100 I C 2.562 178.686 176.117 0.013 0.000 1.100 100 I CA 1.507 62.816 61.300 0.015 0.000 1.374 100 I CB -0.642 37.369 38.000 0.018 0.000 1.057 100 I HN 0.275 nan 8.210 nan 0.000 0.413 101 T N 0.127 114.688 114.554 0.012 0.000 2.652 101 T HA -0.176 4.174 4.350 0.000 0.000 0.267 101 T C 1.862 176.567 174.700 0.008 0.000 1.039 101 T CA 1.348 63.453 62.100 0.010 0.000 1.153 101 T CB -0.141 68.732 68.868 0.009 0.000 0.863 101 T HN 0.278 nan 8.240 nan 0.000 0.428 102 E N 0.397 120.603 120.200 0.009 0.000 2.112 102 E HA 0.058 4.408 4.350 0.000 0.000 0.190 102 E C 2.567 179.172 176.600 0.007 0.000 0.979 102 E CA 0.804 57.209 56.400 0.007 0.000 0.814 102 E CB -0.718 28.986 29.700 0.008 0.000 0.762 102 E HN 0.531 nan 8.360 nan 0.000 0.460 103 G N 1.251 110.056 108.800 0.009 0.000 2.421 103 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 103 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 103 G C 1.509 176.414 174.900 0.008 0.000 1.171 103 G CA 0.426 45.532 45.100 0.009 0.000 0.775 103 G HN 0.176 nan 8.290 nan 0.000 0.543 104 L N 0.265 121.493 121.223 0.009 0.000 2.217 104 L HA 0.218 4.558 4.340 0.000 0.000 0.211 104 L C 2.638 179.512 176.870 0.006 0.000 1.107 104 L CA 1.267 56.112 54.840 0.008 0.000 0.783 104 L CB -0.453 41.612 42.059 0.009 0.000 0.919 104 L HN 0.158 nan 8.230 nan 0.000 0.442 105 K N -1.097 119.307 120.400 0.006 0.000 2.025 105 K HA -0.087 4.233 4.320 0.000 0.000 0.207 105 K C 2.132 178.734 176.600 0.004 0.000 1.049 105 K CA 1.240 57.530 56.287 0.004 0.000 0.933 105 K CB -0.227 32.275 32.500 0.004 0.000 0.714 105 K HN 0.320 nan 8.250 nan 0.000 0.438 106 A N 1.100 123.923 122.820 0.005 0.000 1.892 106 A HA -0.191 4.129 4.320 0.000 0.000 0.218 106 A C 2.314 179.901 177.584 0.005 0.000 1.188 106 A CA 2.136 54.175 52.037 0.005 0.000 0.631 106 A CB -1.130 17.873 19.000 0.005 0.000 0.822 106 A HN 0.274 nan 8.150 nan 0.000 0.447 107 V N -1.613 118.305 119.914 0.006 0.000 2.392 107 V HA -0.092 4.028 4.120 0.000 0.000 0.249 107 V C 2.396 178.493 176.094 0.006 0.000 1.059 107 V CA 2.455 64.759 62.300 0.007 0.000 1.051 107 V CB -1.028 30.801 31.823 0.009 0.000 0.658 107 V HN 0.606 nan 8.190 nan 0.000 0.455 108 A N -0.137 122.686 122.820 0.005 0.000 2.119 108 A HA 0.434 4.754 4.320 0.000 0.000 0.216 108 A C 2.365 179.950 177.584 0.002 0.000 1.152 108 A CA 1.352 53.391 52.037 0.003 0.000 0.708 108 A CB -0.721 18.280 19.000 0.002 0.000 0.805 108 A HN 1.038 nan 8.150 nan 0.000 0.460 109 A N -1.449 121.373 122.820 0.002 0.000 2.119 109 A HA 0.388 4.708 4.320 0.000 0.000 0.216 109 A C 1.693 179.278 177.584 0.001 0.000 1.152 109 A CA 1.359 53.397 52.037 0.001 0.000 0.708 109 A CB -0.623 18.378 19.000 0.002 0.000 0.805 109 A HN 1.783 nan 8.150 nan 0.000 0.460 110 G N -1.863 106.938 108.800 0.002 0.000 2.151 110 G HA2 -0.156 3.804 3.960 0.000 0.000 0.156 110 G HA3 -0.156 3.804 3.960 0.000 0.000 0.156 110 G C 0.010 174.912 174.900 0.002 0.000 1.017 110 G CA 0.116 45.217 45.100 0.002 0.000 0.686 110 G HN 0.324 nan 8.290 nan 0.000 0.503 111 M N 0.163 119.765 119.600 0.003 0.000 2.371 111 M HA 0.366 4.846 4.480 0.000 0.000 0.301 111 M C 0.606 176.909 176.300 0.005 0.000 1.173 111 M CA -0.832 54.470 55.300 0.003 0.000 1.020 111 M CB 0.655 33.257 32.600 0.004 0.000 1.490 111 M HN 0.106 nan 8.290 nan 0.000 0.485 112 N N 1.629 120.331 118.700 0.005 0.000 2.401 112 N HA 0.151 4.891 4.740 0.000 0.000 0.255 112 N C -2.164 173.350 175.510 0.007 0.000 1.110 112 N CA -1.431 51.623 53.050 0.006 0.000 0.949 112 N CB 1.166 39.655 38.487 0.005 0.000 1.110 112 N HN 0.248 nan 8.380 nan 0.000 0.490 113 P HA -0.130 nan 4.420 nan 0.000 0.216 113 P C 1.433 178.739 177.300 0.009 0.000 1.153 113 P CA 1.261 64.367 63.100 0.010 0.000 0.858 113 P CB 0.256 31.964 31.700 0.013 0.000 0.789 114 M N -0.789 118.816 119.600 0.009 0.000 2.159 114 M HA -0.133 4.347 4.480 0.000 0.000 0.263 114 M C 1.486 177.789 176.300 0.005 0.000 1.063 114 M CA 1.710 57.014 55.300 0.007 0.000 1.110 114 M CB -0.938 31.666 32.600 0.007 0.000 1.374 114 M HN -0.182 nan 8.290 nan 0.000 0.411 115 D N -0.348 120.055 120.400 0.005 0.000 2.097 115 D HA -0.118 4.522 4.640 0.000 0.000 0.197 115 D C 2.078 178.381 176.300 0.004 0.000 0.984 115 D CA 1.311 55.313 54.000 0.004 0.000 0.826 115 D CB -0.323 40.479 40.800 0.003 0.000 0.973 115 D HN 0.341 nan 8.370 nan 0.000 0.460 116 L N 0.831 122.057 121.223 0.005 0.000 2.042 116 L HA -0.207 4.133 4.340 0.000 0.000 0.210 116 L C 2.574 179.447 176.870 0.005 0.000 1.076 116 L CA 1.219 56.062 54.840 0.005 0.000 0.749 116 L CB -0.395 41.668 42.059 0.006 0.000 0.893 116 L HN 0.008 nan 8.230 nan 0.000 0.432 117 K N 0.325 120.728 120.400 0.005 0.000 2.009 117 K HA -0.252 4.068 4.320 0.000 0.000 0.210 117 K C 2.284 178.885 176.600 0.001 0.000 1.049 117 K CA 1.554 57.843 56.287 0.004 0.000 0.929 117 K CB -0.063 32.440 32.500 0.005 0.000 0.714 117 K HN 0.046 nan 8.250 nan 0.000 0.440 118 R N -0.281 120.220 120.500 0.001 0.000 2.143 118 R HA -0.201 4.139 4.340 0.000 0.000 0.239 118 R C 2.333 178.633 176.300 -0.000 0.000 1.126 118 R CA 2.184 58.283 56.100 -0.000 0.000 0.927 118 R CB -1.025 29.276 30.300 0.001 0.000 0.860 118 R HN 0.495 nan 8.270 nan 0.000 0.433 119 G N 0.698 109.498 108.800 0.001 0.000 2.631 119 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 119 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 119 G C 1.443 176.344 174.900 0.001 0.000 1.214 119 G CA 1.564 46.665 45.100 0.001 0.000 0.785 119 G HN 0.339 nan 8.290 nan 0.000 0.596 120 I N 1.078 121.649 120.570 0.002 0.000 2.074 120 I HA -0.261 3.909 4.170 0.000 0.000 0.238 120 I C 2.517 178.633 176.117 -0.002 0.000 1.037 120 I CA 1.883 63.184 61.300 0.002 0.000 1.301 120 I CB -0.329 37.673 38.000 0.003 0.000 1.016 120 I HN 0.098 nan 8.210 nan 0.000 0.400 121 D N 0.460 120.858 120.400 -0.004 0.000 2.172 121 D HA -0.238 4.402 4.640 0.000 0.000 0.196 121 D C 2.079 178.374 176.300 -0.008 0.000 0.999 121 D CA 1.324 55.319 54.000 -0.009 0.000 0.856 121 D CB -0.262 40.532 40.800 -0.010 0.000 0.934 121 D HN 0.349 nan 8.370 nan 0.000 0.453 122 K N 0.391 120.788 120.400 -0.005 0.000 2.001 122 K HA -0.062 4.258 4.320 0.000 0.000 0.208 122 K C 2.103 178.701 176.600 -0.003 0.000 1.048 122 K CA 1.123 57.407 56.287 -0.004 0.000 0.932 122 K CB -0.082 32.416 32.500 -0.002 0.000 0.715 122 K HN 0.015 nan 8.250 nan 0.000 0.437 123 A N 0.757 123.577 122.820 -0.001 0.000 1.917 123 A HA -0.166 4.154 4.320 0.000 0.000 0.219 123 A C 2.227 179.811 177.584 0.000 0.000 1.182 123 A CA 1.948 53.986 52.037 0.001 0.000 0.633 123 A CB -0.730 18.271 19.000 0.003 0.000 0.819 123 A HN 0.197 nan 8.150 nan 0.000 0.448 124 V N -0.864 119.049 119.914 -0.003 0.000 2.255 124 V HA -0.210 3.910 4.120 0.000 0.000 0.243 124 V C 2.679 178.768 176.094 -0.008 0.000 1.038 124 V CA 2.392 64.689 62.300 -0.005 0.000 1.008 124 V CB -1.418 30.398 31.823 -0.011 0.000 0.645 124 V HN 0.581 nan 8.190 nan 0.000 0.449 125 T N 0.580 115.128 114.554 -0.010 0.000 2.680 125 T HA -0.305 4.045 4.350 0.000 0.000 0.268 125 T C 1.969 176.666 174.700 -0.005 0.000 1.033 125 T CA 2.101 64.195 62.100 -0.010 0.000 1.152 125 T CB -0.461 68.401 68.868 -0.010 0.000 0.859 125 T HN 0.595 nan 8.240 nan 0.000 0.452 126 A N 1.045 123.864 122.820 -0.002 0.000 1.872 126 A HA 0.288 4.608 4.320 0.000 0.000 0.214 126 A C 2.657 180.242 177.584 0.003 0.000 1.187 126 A CA 1.696 53.733 52.037 0.001 0.000 0.614 126 A CB -1.105 17.895 19.000 0.001 0.000 0.826 126 A HN 0.513 nan 8.150 nan 0.000 0.442 127 A N -0.457 122.365 122.820 0.003 0.000 1.933 127 A HA 0.003 4.323 4.320 0.000 0.000 0.218 127 A C 2.205 179.793 177.584 0.006 0.000 1.175 127 A CA 1.748 53.789 52.037 0.007 0.000 0.628 127 A CB -0.946 18.059 19.000 0.008 0.000 0.814 127 A HN 0.379 nan 8.150 nan 0.000 0.444 128 V N -0.125 119.790 119.914 0.002 0.000 2.332 128 V HA -0.275 3.845 4.120 0.000 0.000 0.248 128 V C 2.573 178.669 176.094 0.004 0.000 1.055 128 V CA 2.469 64.770 62.300 0.002 0.000 1.038 128 V CB -0.778 31.041 31.823 -0.006 0.000 0.651 128 V HN 0.595 nan 8.190 nan 0.000 0.450 129 E N 0.110 120.312 120.200 0.003 0.000 2.038 129 E HA -0.203 4.147 4.350 0.000 0.000 0.195 129 E C 2.329 178.934 176.600 0.007 0.000 1.000 129 E CA 1.381 57.784 56.400 0.004 0.000 0.803 129 E CB -0.269 29.433 29.700 0.003 0.000 0.750 129 E HN 0.533 nan 8.360 nan 0.000 0.448 130 E N -0.198 120.007 120.200 0.008 0.000 2.118 130 E HA -0.193 4.157 4.350 0.000 0.000 0.195 130 E C 2.066 178.675 176.600 0.014 0.000 0.992 130 E CA 0.636 57.043 56.400 0.011 0.000 0.804 130 E CB -0.235 29.472 29.700 0.012 0.000 0.741 130 E HN 0.183 nan 8.360 nan 0.000 0.458 131 L N 1.705 122.936 121.223 0.014 0.000 2.012 131 L HA -0.212 4.128 4.340 0.000 0.000 0.210 131 L C 2.180 179.060 176.870 0.015 0.000 1.073 131 L CA 1.753 56.602 54.840 0.016 0.000 0.748 131 L CB -0.587 41.482 42.059 0.015 0.000 0.891 131 L HN 0.046 nan 8.230 nan 0.000 0.431 132 K N -1.043 119.365 120.400 0.013 0.000 2.152 132 K HA -0.145 4.175 4.320 0.000 0.000 0.206 132 K C 2.019 178.627 176.600 0.013 0.000 1.048 132 K CA 1.348 57.642 56.287 0.012 0.000 0.933 132 K CB -0.321 32.185 32.500 0.010 0.000 0.721 132 K HN 0.362 nan 8.250 nan 0.000 0.447 133 A N 1.445 124.272 122.820 0.013 0.000 1.897 133 A HA -0.100 4.220 4.320 0.000 0.000 0.215 133 A C 2.108 179.702 177.584 0.016 0.000 1.181 133 A CA 0.849 52.894 52.037 0.013 0.000 0.620 133 A CB -0.400 18.607 19.000 0.012 0.000 0.821 133 A HN 0.202 nan 8.150 nan 0.000 0.443 134 L N 0.022 121.256 121.223 0.019 0.000 2.141 134 L HA 0.068 4.409 4.340 0.000 0.000 0.209 134 L C 1.415 178.299 176.870 0.023 0.000 1.094 134 L CA 1.079 55.933 54.840 0.023 0.000 0.763 134 L CB -0.527 41.548 42.059 0.026 0.000 0.908 134 L HN 0.251 nan 8.230 nan 0.000 0.437 135 S N -0.696 115.016 115.700 0.020 0.000 2.563 135 S HA 0.117 4.587 4.470 0.000 0.000 0.294 135 S C -0.191 174.420 174.600 0.018 0.000 1.279 135 S CA -0.401 57.810 58.200 0.019 0.000 1.069 135 S CB 0.084 63.294 63.200 0.017 0.000 0.828 135 S HN 0.076 nan 8.310 nan 0.000 0.497 136 V N 8.853 128.778 119.914 0.019 0.000 2.398 136 V HA 0.383 4.503 4.120 0.000 0.000 0.286 136 V C -1.984 174.120 176.094 0.016 0.000 1.026 136 V CA -1.863 60.447 62.300 0.017 0.000 0.868 136 V CB 1.413 33.247 31.823 0.019 0.000 0.982 136 V HN 0.748 nan 8.190 nan 0.000 0.443 137 P HA 0.142 nan 4.420 nan 0.000 0.271 137 P C -0.747 176.560 177.300 0.013 0.000 1.233 137 P CA -0.219 62.889 63.100 0.013 0.000 0.789 137 P CB 0.421 32.129 31.700 0.012 0.000 0.951 138 C N 1.638 120.946 119.300 0.013 0.000 2.547 138 C HA 0.593 5.053 4.460 0.000 0.000 0.327 138 C C 1.074 176.071 174.990 0.011 0.000 1.076 138 C CA 0.307 59.332 59.018 0.012 0.000 1.390 138 C CB -0.599 27.149 27.740 0.013 0.000 1.918 138 C HN 0.628 nan 8.230 nan 0.000 0.438 139 S N 2.899 118.605 115.700 0.009 0.000 3.056 139 S HA 0.210 4.680 4.470 0.000 0.000 0.255 139 S C 0.302 174.906 174.600 0.007 0.000 1.079 139 S CA 0.566 58.771 58.200 0.008 0.000 0.810 139 S CB -0.118 63.087 63.200 0.008 0.000 0.810 139 S HN 0.942 nan 8.310 nan 0.000 0.477 140 D N 1.201 121.605 120.400 0.006 0.000 2.358 140 D HA 0.357 4.997 4.640 0.000 0.000 0.244 140 D C 1.050 177.353 176.300 0.004 0.000 1.163 140 D CA -0.068 53.935 54.000 0.005 0.000 0.945 140 D CB 0.387 41.190 40.800 0.005 0.000 1.152 140 D HN 0.066 nan 8.370 nan 0.000 0.451 141 S N -0.346 115.356 115.700 0.003 0.000 2.380 141 S HA -0.257 4.213 4.470 0.000 0.000 0.229 141 S C 1.576 176.177 174.600 0.002 0.000 1.043 141 S CA 1.749 59.950 58.200 0.002 0.000 1.038 141 S CB -0.361 62.840 63.200 0.001 0.000 0.872 141 S HN 0.646 nan 8.310 nan 0.000 0.456 142 K N 0.873 121.274 120.400 0.003 0.000 2.020 142 K HA -0.142 4.178 4.320 0.000 0.000 0.212 142 K C 2.146 178.748 176.600 0.004 0.000 1.050 142 K CA 1.475 57.764 56.287 0.003 0.000 0.929 142 K CB -0.391 32.111 32.500 0.004 0.000 0.714 142 K HN 0.324 nan 8.250 nan 0.000 0.443 143 A N 1.022 123.845 122.820 0.005 0.000 1.929 143 A HA -0.091 4.229 4.320 0.000 0.000 0.216 143 A C 1.995 179.583 177.584 0.007 0.000 1.176 143 A CA 1.057 53.098 52.037 0.007 0.000 0.628 143 A CB -0.412 18.592 19.000 0.008 0.000 0.816 143 A HN 0.281 nan 8.150 nan 0.000 0.444 144 I N 0.301 120.874 120.570 0.006 0.000 2.099 144 I HA -0.257 3.913 4.170 0.000 0.000 0.239 144 I C 2.971 179.091 176.117 0.005 0.000 1.066 144 I CA 1.545 62.848 61.300 0.006 0.000 1.324 144 I CB -1.700 36.303 38.000 0.004 0.000 1.037 144 I HN 0.351 nan 8.210 nan 0.000 0.401 145 A N -0.052 122.769 122.820 0.003 0.000 1.940 145 A HA -0.293 4.027 4.320 0.000 0.000 0.219 145 A C 2.269 179.854 177.584 0.002 0.000 1.176 145 A CA 2.046 54.083 52.037 0.001 0.000 0.631 145 A CB -0.712 18.288 19.000 0.000 0.000 0.814 145 A HN 0.502 nan 8.150 nan 0.000 0.446 146 Q N 0.089 119.891 119.800 0.003 0.000 1.935 146 Q HA -0.193 4.147 4.340 0.000 0.000 0.212 146 Q C 2.101 178.103 176.000 0.004 0.000 1.008 146 Q CA 3.273 59.078 55.803 0.003 0.000 0.868 146 Q CB -0.801 27.940 28.738 0.005 0.000 0.946 146 Q HN 0.724 nan 8.270 nan 0.000 0.418 147 V N -0.260 119.657 119.914 0.006 0.000 2.469 147 V HA -0.107 4.013 4.120 0.000 0.000 0.251 147 V C 1.894 177.993 176.094 0.009 0.000 1.064 147 V CA 2.597 64.901 62.300 0.008 0.000 1.066 147 V CB -1.435 30.395 31.823 0.012 0.000 0.667 147 V HN 0.511 nan 8.190 nan 0.000 0.461 148 G N 0.751 109.555 108.800 0.008 0.000 2.514 148 G HA2 -0.368 3.592 3.960 0.000 0.000 0.217 148 G HA3 -0.368 3.592 3.960 0.000 0.000 0.217 148 G C 1.808 176.710 174.900 0.004 0.000 1.198 148 G CA 2.515 47.618 45.100 0.006 0.000 0.780 148 G HN 0.770 nan 8.290 nan 0.000 0.565 149 T N 0.173 114.728 114.554 0.001 0.000 2.720 149 T HA -0.101 4.249 4.350 0.000 0.000 0.268 149 T C 2.422 177.121 174.700 -0.002 0.000 1.037 149 T CA 1.476 63.576 62.100 -0.001 0.000 1.144 149 T CB -0.370 68.497 68.868 -0.002 0.000 0.864 149 T HN 0.254 nan 8.240 nan 0.000 0.444 150 I N 1.592 122.161 120.570 -0.001 0.000 2.226 150 I HA -0.122 4.048 4.170 0.000 0.000 0.245 150 I C 3.020 179.136 176.117 -0.002 0.000 1.100 150 I CA 1.426 62.724 61.300 -0.004 0.000 1.374 150 I CB -0.534 37.464 38.000 -0.003 0.000 1.057 150 I HN 0.308 nan 8.210 nan 0.000 0.413 151 S N 0.330 116.032 115.700 0.003 0.000 2.474 151 S HA 0.032 4.502 4.470 0.000 0.000 0.235 151 S C 1.689 176.293 174.600 0.007 0.000 0.997 151 S CA 0.991 59.196 58.200 0.008 0.000 0.949 151 S CB -0.129 63.081 63.200 0.016 0.000 0.766 151 S HN 0.446 nan 8.310 nan 0.000 0.517 152 A N 1.225 124.047 122.820 0.004 0.000 2.500 152 A HA 0.402 4.722 4.320 0.000 0.000 0.267 152 A C 0.501 178.084 177.584 -0.002 0.000 1.290 152 A CA -0.210 51.828 52.037 0.002 0.000 0.928 152 A CB -0.638 18.363 19.000 0.001 0.000 1.066 152 A HN 0.681 nan 8.150 nan 0.000 0.516 153 N N 0.193 118.890 118.700 -0.004 0.000 2.688 153 N HA -0.210 4.530 4.740 0.000 0.000 0.261 153 N C 0.244 175.749 175.510 -0.009 0.000 1.116 153 N CA 0.498 53.543 53.050 -0.009 0.000 0.689 153 N CB -1.003 37.479 38.487 -0.009 0.000 0.882 153 N HN 0.404 nan 8.380 nan 0.000 0.554 154 S N -1.066 114.628 115.700 -0.010 0.000 3.011 154 S HA -0.239 4.231 4.470 0.000 0.000 0.278 154 S C -0.073 174.522 174.600 -0.008 0.000 1.300 154 S CA 1.410 59.604 58.200 -0.010 0.000 1.248 154 S CB -0.690 62.502 63.200 -0.013 0.000 1.517 154 S HN 0.799 nan 8.310 nan 0.000 0.685 155 D N 1.621 122.017 120.400 -0.007 0.000 2.348 155 D HA 0.209 4.849 4.640 0.000 0.000 0.259 155 D C 1.010 177.307 176.300 -0.005 0.000 1.296 155 D CA 0.161 54.157 54.000 -0.006 0.000 0.931 155 D CB 0.447 41.244 40.800 -0.005 0.000 1.067 155 D HN 0.475 nan 8.370 nan 0.000 0.503 156 E N 1.081 121.278 120.200 -0.005 0.000 2.204 156 E HA -0.150 4.200 4.350 0.000 0.000 0.194 156 E C 1.746 178.344 176.600 -0.004 0.000 0.989 156 E CA 1.149 57.546 56.400 -0.004 0.000 0.824 156 E CB 0.308 30.005 29.700 -0.004 0.000 0.756 156 E HN 0.621 nan 8.360 nan 0.000 0.477 157 T N -2.025 112.526 114.554 -0.005 0.000 2.951 157 T HA -0.053 4.298 4.350 0.000 0.000 0.268 157 T C 1.957 176.654 174.700 -0.006 0.000 1.073 157 T CA 0.754 62.851 62.100 -0.005 0.000 1.134 157 T CB -0.180 68.685 68.868 -0.006 0.000 0.884 157 T HN -0.057 nan 8.240 nan 0.000 0.479 158 V N 1.809 121.719 119.914 -0.005 0.000 2.379 158 V HA 0.095 4.215 4.120 0.000 0.000 0.245 158 V C 3.135 179.226 176.094 -0.005 0.000 1.044 158 V CA 1.591 63.888 62.300 -0.006 0.000 1.036 158 V CB -1.527 30.293 31.823 -0.004 0.000 0.664 158 V HN 0.635 nan 8.190 nan 0.000 0.453 159 G N -0.128 108.671 108.800 -0.003 0.000 2.446 159 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 159 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 159 G C 1.631 176.529 174.900 -0.003 0.000 1.168 159 G CA 1.264 46.362 45.100 -0.002 0.000 0.771 159 G HN 0.475 nan 8.290 nan 0.000 0.551 160 K N -0.432 119.966 120.400 -0.004 0.000 2.001 160 K HA -0.099 4.221 4.320 0.000 0.000 0.214 160 K C 2.528 179.124 176.600 -0.006 0.000 1.050 160 K CA 1.352 57.636 56.287 -0.004 0.000 0.934 160 K CB -0.322 32.175 32.500 -0.005 0.000 0.718 160 K HN 0.227 nan 8.250 nan 0.000 0.443 161 L N 1.101 122.319 121.223 -0.007 0.000 2.083 161 L HA -0.159 4.181 4.340 0.000 0.000 0.209 161 L C 2.158 179.021 176.870 -0.011 0.000 1.083 161 L CA 1.397 56.231 54.840 -0.009 0.000 0.752 161 L CB -0.283 41.770 42.059 -0.011 0.000 0.899 161 L HN 0.264 nan 8.230 nan 0.000 0.433 162 I N -1.277 119.287 120.570 -0.010 0.000 2.163 162 I HA -0.283 3.887 4.170 0.000 0.000 0.240 162 I C 2.589 178.701 176.117 -0.008 0.000 1.081 162 I CA 1.166 62.460 61.300 -0.010 0.000 1.353 162 I CB -0.555 37.441 38.000 -0.008 0.000 1.054 162 I HN 0.206 nan 8.210 nan 0.000 0.407 163 A N 0.172 122.989 122.820 -0.005 0.000 1.948 163 A HA -0.278 4.042 4.320 0.000 0.000 0.220 163 A C 2.241 179.822 177.584 -0.005 0.000 1.177 163 A CA 2.024 54.059 52.037 -0.003 0.000 0.636 163 A CB -0.653 18.346 19.000 -0.002 0.000 0.815 163 A HN 0.475 nan 8.150 nan 0.000 0.449 164 E N -0.676 119.520 120.200 -0.006 0.000 2.072 164 E HA -0.040 4.310 4.350 0.000 0.000 0.190 164 E C 2.407 179.002 176.600 -0.008 0.000 0.982 164 E CA 0.768 57.164 56.400 -0.007 0.000 0.803 164 E CB -0.247 29.449 29.700 -0.007 0.000 0.755 164 E HN 0.615 nan 8.360 nan 0.000 0.453 165 A N 1.281 124.095 122.820 -0.010 0.000 1.865 165 A HA -0.232 4.088 4.320 0.000 0.000 0.217 165 A C 2.191 179.769 177.584 -0.011 0.000 1.191 165 A CA 1.700 53.730 52.037 -0.013 0.000 0.623 165 A CB -0.574 18.416 19.000 -0.017 0.000 0.826 165 A HN 0.165 nan 8.150 nan 0.000 0.444 166 M N -1.080 118.514 119.600 -0.009 0.000 2.149 166 M HA -0.188 4.292 4.480 0.000 0.000 0.261 166 M C 1.704 178.001 176.300 -0.005 0.000 1.064 166 M CA 1.982 57.278 55.300 -0.007 0.000 1.102 166 M CB -0.720 31.877 32.600 -0.004 0.000 1.369 166 M HN 0.433 nan 8.290 nan 0.000 0.408 167 D N 0.401 120.798 120.400 -0.005 0.000 2.310 167 D HA -0.090 4.550 4.640 0.000 0.000 0.212 167 D C 1.952 178.249 176.300 -0.005 0.000 0.965 167 D CA 0.960 54.957 54.000 -0.004 0.000 0.879 167 D CB 0.308 41.106 40.800 -0.004 0.000 0.921 167 D HN 0.227 nan 8.370 nan 0.000 0.510 168 K N -0.929 119.467 120.400 -0.006 0.000 2.240 168 K HA 0.119 4.439 4.320 0.000 0.000 0.202 168 K C 1.275 177.871 176.600 -0.007 0.000 1.053 168 K CA 0.258 56.541 56.287 -0.007 0.000 0.973 168 K CB 0.602 33.097 32.500 -0.008 0.000 0.924 168 K HN 0.004 nan 8.250 nan 0.000 0.477 169 V N 0.327 120.236 119.914 -0.008 0.000 3.528 169 V HA 0.257 4.378 4.120 0.000 0.000 0.294 169 V C -0.074 176.017 176.094 -0.006 0.000 1.404 169 V CA 0.753 63.049 62.300 -0.007 0.000 1.065 169 V CB 0.446 32.263 31.823 -0.010 0.000 0.904 169 V HN 0.557 nan 8.190 nan 0.000 0.435 170 G N 0.591 109.388 108.800 -0.005 0.000 2.555 170 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 170 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 170 G C -0.065 174.834 174.900 -0.002 0.000 1.275 170 G CA -0.045 45.054 45.100 -0.003 0.000 0.871 170 G HN 0.236 nan 8.290 nan 0.000 0.603 171 K N -0.139 120.261 120.400 0.000 0.000 2.283 171 K HA 0.034 4.354 4.320 0.000 0.000 0.202 171 K C 2.110 178.712 176.600 0.003 0.000 1.048 171 K CA 1.760 58.048 56.287 0.002 0.000 0.948 171 K CB 0.062 32.565 32.500 0.005 0.000 0.742 171 K HN 0.411 nan 8.250 nan 0.000 0.458 172 E N 0.242 120.443 120.200 0.002 0.000 2.140 172 E HA 0.054 4.404 4.350 0.000 0.000 0.191 172 E C 0.741 177.340 176.600 -0.001 0.000 0.973 172 E CA 0.320 56.722 56.400 0.003 0.000 0.829 172 E CB -0.153 29.550 29.700 0.005 0.000 0.781 172 E HN 0.294 nan 8.360 nan 0.000 0.466 173 G N 0.619 109.417 108.800 -0.004 0.000 2.583 173 G HA2 0.047 4.007 3.960 0.000 0.000 0.230 173 G HA3 0.047 4.007 3.960 0.000 0.000 0.230 173 G C -0.092 174.800 174.900 -0.014 0.000 1.249 173 G CA -0.328 44.768 45.100 -0.007 0.000 0.857 173 G HN 0.051 nan 8.290 nan 0.000 0.569 174 V N 2.754 122.658 119.914 -0.017 0.000 2.427 174 V HA 0.225 4.345 4.120 0.000 0.000 0.268 174 V C 0.400 176.474 176.094 -0.033 0.000 1.046 174 V CA 0.113 62.396 62.300 -0.028 0.000 0.970 174 V CB 0.468 32.272 31.823 -0.032 0.000 1.001 174 V HN 0.475 nan 8.190 nan 0.000 0.476 175 I N 5.279 125.825 120.570 -0.041 0.000 2.382 175 I HA 0.489 4.659 4.170 0.000 0.000 0.286 175 I C 0.480 176.563 176.117 -0.057 0.000 1.002 175 I CA -0.068 61.206 61.300 -0.044 0.000 1.135 175 I CB 1.941 39.917 38.000 -0.040 0.000 1.288 175 I HN 0.716 nan 8.210 nan 0.000 0.448 176 T N 2.682 117.204 114.554 -0.052 0.000 2.949 176 T HA 0.820 5.171 4.350 0.000 0.000 0.287 176 T C -0.406 174.265 174.700 -0.048 0.000 1.034 176 T CA -0.866 61.200 62.100 -0.057 0.000 1.018 176 T CB 2.034 70.870 68.868 -0.054 0.000 1.135 176 T HN 0.166 nan 8.240 nan 0.000 0.532 177 V N 1.117 121.002 119.914 -0.048 0.000 2.540 177 V HA 0.562 4.682 4.120 0.000 0.000 0.302 177 V C -0.246 175.828 176.094 -0.032 0.000 1.035 177 V CA -0.761 61.516 62.300 -0.039 0.000 0.873 177 V CB 1.377 33.176 31.823 -0.041 0.000 0.992 177 V HN 0.981 nan 8.190 nan 0.000 0.428 178 E N 1.508 121.691 120.200 -0.027 0.000 2.320 178 E HA 0.442 4.792 4.350 0.000 0.000 0.264 178 E C -1.381 175.207 176.600 -0.020 0.000 0.923 178 E CA -1.008 55.377 56.400 -0.024 0.000 0.796 178 E CB 1.723 31.409 29.700 -0.024 0.000 1.262 178 E HN 0.672 nan 8.360 nan 0.000 0.428 179 D N 0.464 120.854 120.400 -0.017 0.000 2.424 179 D HA 0.214 4.854 4.640 0.000 0.000 0.244 179 D C -0.111 176.180 176.300 -0.015 0.000 1.134 179 D CA 0.447 54.438 54.000 -0.015 0.000 0.881 179 D CB 0.828 41.620 40.800 -0.013 0.000 1.191 179 D HN 0.427 nan 8.370 nan 0.000 0.445 180 G N 0.096 108.888 108.800 -0.013 0.000 2.444 180 G HA2 0.330 4.290 3.960 0.000 0.000 0.268 180 G HA3 0.330 4.290 3.960 0.000 0.000 0.268 180 G C 1.048 175.941 174.900 -0.011 0.000 1.203 180 G CA -0.360 44.732 45.100 -0.012 0.000 0.835 180 G HN 0.501 nan 8.290 nan 0.000 0.543 181 T N -0.479 114.068 114.554 -0.011 0.000 3.044 181 T HA 0.315 4.665 4.350 0.000 0.000 0.255 181 T C 1.280 175.975 174.700 -0.009 0.000 1.073 181 T CA 0.804 62.898 62.100 -0.011 0.000 1.125 181 T CB 0.281 69.142 68.868 -0.012 0.000 0.908 181 T HN 0.721 nan 8.240 nan 0.000 0.480 182 G N 0.823 109.618 108.800 -0.009 0.000 3.212 182 G HA2 0.536 4.496 3.960 0.000 0.000 0.188 182 G HA3 0.536 4.496 3.960 0.000 0.000 0.188 182 G C 0.087 174.982 174.900 -0.008 0.000 1.254 182 G CA -0.316 44.779 45.100 -0.008 0.000 0.957 182 G HN 0.216 nan 8.290 nan 0.000 0.596 183 L N -0.760 120.459 121.223 -0.007 0.000 2.529 183 L HA 0.365 4.705 4.340 0.000 0.000 0.223 183 L C 0.667 177.532 176.870 -0.007 0.000 1.113 183 L CA 0.518 55.355 54.840 -0.007 0.000 0.861 183 L CB -0.247 41.809 42.059 -0.006 0.000 1.012 183 L HN 0.225 nan 8.230 nan 0.000 0.461 184 Q N 1.419 121.215 119.800 -0.007 0.000 2.243 184 Q HA 0.187 4.527 4.340 0.000 0.000 0.252 184 Q C -0.785 175.210 176.000 -0.009 0.000 0.909 184 Q CA -0.343 55.455 55.803 -0.008 0.000 0.922 184 Q CB 1.093 29.826 28.738 -0.007 0.000 1.215 184 Q HN 0.290 nan 8.270 nan 0.000 0.427 185 D N 2.095 122.490 120.400 -0.009 0.000 2.399 185 D HA 0.109 4.749 4.640 0.000 0.000 0.241 185 D C -0.274 176.019 176.300 -0.010 0.000 1.133 185 D CA 0.514 54.508 54.000 -0.010 0.000 0.890 185 D CB 0.960 41.754 40.800 -0.010 0.000 1.201 185 D HN 0.364 nan 8.370 nan 0.000 0.432 186 E N 0.424 120.617 120.200 -0.012 0.000 2.317 186 E HA 0.539 4.889 4.350 0.000 0.000 0.270 186 E C -0.843 175.749 176.600 -0.014 0.000 0.885 186 E CA -0.736 55.657 56.400 -0.012 0.000 0.760 186 E CB 2.620 32.313 29.700 -0.013 0.000 1.227 186 E HN 0.167 nan 8.360 nan 0.000 0.434 187 L N 2.843 124.058 121.223 -0.013 0.000 2.406 187 L HA 0.449 4.790 4.340 0.000 0.000 0.270 187 L C -1.638 175.224 176.870 -0.014 0.000 0.982 187 L CA -0.457 54.375 54.840 -0.014 0.000 0.843 187 L CB 0.924 42.975 42.059 -0.013 0.000 1.225 187 L HN 0.566 nan 8.230 nan 0.000 0.412 188 D N 4.078 124.469 120.400 -0.015 0.000 2.481 188 D HA 0.408 5.048 4.640 0.000 0.000 0.244 188 D C -0.548 175.743 176.300 -0.016 0.000 1.057 188 D CA -0.202 53.789 54.000 -0.015 0.000 0.848 188 D CB 3.129 43.920 40.800 -0.015 0.000 1.388 188 D HN 0.286 nan 8.370 nan 0.000 0.475 189 V N -0.435 119.471 119.914 -0.014 0.000 2.481 189 V HA 0.753 4.873 4.120 0.000 0.000 0.286 189 V C -0.010 176.076 176.094 -0.014 0.000 1.042 189 V CA -0.562 61.729 62.300 -0.014 0.000 0.928 189 V CB 1.541 33.358 31.823 -0.011 0.000 0.986 189 V HN 0.301 nan 8.190 nan 0.000 0.462 190 V N 2.702 122.607 119.914 -0.014 0.000 2.932 190 V HA 0.458 4.578 4.120 0.000 0.000 0.307 190 V C -0.325 175.762 176.094 -0.012 0.000 1.147 190 V CA -0.540 61.751 62.300 -0.014 0.000 0.951 190 V CB 2.212 34.025 31.823 -0.017 0.000 1.031 190 V HN 1.074 nan 8.190 nan 0.000 0.426 191 E N 3.385 123.579 120.200 -0.010 0.000 2.694 191 E HA 0.376 4.726 4.350 0.000 0.000 0.250 191 E C 0.329 176.925 176.600 -0.006 0.000 0.963 191 E CA 1.213 57.609 56.400 -0.006 0.000 0.949 191 E CB 0.603 30.300 29.700 -0.005 0.000 0.911 191 E HN 1.078 nan 8.360 nan 0.000 0.500 192 G N 1.442 110.242 108.800 -0.001 0.000 2.428 192 G HA2 0.547 4.507 3.960 0.000 0.000 0.305 192 G HA3 0.547 4.507 3.960 0.000 0.000 0.305 192 G C -1.175 173.732 174.900 0.012 0.000 1.260 192 G CA -0.470 44.630 45.100 0.000 0.000 0.853 192 G HN 0.424 nan 8.290 nan 0.000 0.480 193 M N -0.154 119.450 119.600 0.008 0.000 2.724 193 M HA 0.466 4.946 4.480 0.000 0.000 0.280 193 M C -2.468 173.821 176.300 -0.018 0.000 1.090 193 M CA -0.561 54.757 55.300 0.030 0.000 0.838 193 M CB 2.116 34.773 32.600 0.095 0.000 1.729 193 M HN 0.859 nan 8.290 nan 0.000 0.530 194 Q N 3.387 123.177 119.800 -0.016 0.000 2.331 194 Q HA 0.736 5.076 4.340 0.000 0.000 0.272 194 Q C -2.242 173.747 176.000 -0.018 0.000 1.062 194 Q CA -0.645 55.080 55.803 -0.129 0.000 0.806 194 Q CB 2.269 30.945 28.738 -0.102 0.000 1.312 194 Q HN 0.559 nan 8.270 nan 0.000 0.431 195 F N -0.103 119.848 119.950 0.001 0.000 2.578 195 F HA 0.484 5.011 4.527 0.000 0.000 0.311 195 F C -0.695 175.109 175.800 0.007 0.000 1.094 195 F CA -1.300 56.704 58.000 0.006 0.000 0.923 195 F CB 1.113 40.118 39.000 0.008 0.000 1.230 195 F HN 0.324 nan 8.300 nan 0.000 0.450 196 D N 2.819 123.363 120.400 0.239 0.000 2.597 196 D HA 0.203 4.843 4.640 0.000 0.000 0.228 196 D C -0.396 176.018 176.300 0.190 0.000 1.120 196 D CA 0.580 54.665 54.000 0.142 0.000 1.083 196 D CB -0.213 40.647 40.800 0.101 0.000 1.116 196 D HN 0.448 nan 8.370 nan 0.000 0.487 197 R N -0.139 120.488 120.500 0.211 0.000 2.522 197 R HA 0.591 4.931 4.340 0.000 0.000 0.283 197 R C -0.007 176.341 176.300 0.081 0.000 1.074 197 R CA -0.616 55.603 56.100 0.198 0.000 0.925 197 R CB 1.840 32.363 30.300 0.371 0.000 1.205 197 R HN 0.238 nan 8.270 nan 0.000 0.436 198 G N 1.319 110.121 108.800 0.003 0.000 2.552 198 G HA2 0.371 4.331 3.960 0.000 0.000 0.324 198 G HA3 0.371 4.331 3.960 0.000 0.000 0.324 198 G C -0.942 173.935 174.900 -0.037 0.000 1.217 198 G CA -0.636 44.390 45.100 -0.122 0.000 0.989 198 G HN 0.530 nan 8.290 nan 0.000 0.490 199 Y N -1.076 119.293 120.300 0.116 0.000 2.683 199 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 199 Y C 1.068 177.098 175.900 0.216 0.000 1.245 199 Y CA -0.975 57.241 58.100 0.193 0.000 1.485 199 Y CB 0.363 38.982 38.460 0.265 0.000 1.328 199 Y HN 0.164 nan 8.280 nan 0.000 0.603 200 L N 1.495 123.047 121.223 0.548 0.000 2.492 200 L HA 0.150 4.490 4.340 0.000 0.000 0.223 200 L C 0.637 177.714 176.870 0.344 0.000 1.132 200 L CA 0.998 56.075 54.840 0.395 0.000 0.850 200 L CB -0.084 42.184 42.059 0.348 0.000 0.966 200 L HN 0.759 nan 8.230 nan 0.000 0.454 201 S N -2.135 113.782 115.700 0.362 0.000 2.566 201 S HA 0.366 4.836 4.470 0.000 0.000 0.273 201 S C -2.239 172.194 174.600 -0.279 0.000 1.157 201 S CA -0.932 57.241 58.200 -0.045 0.000 0.938 201 S CB 1.512 64.420 63.200 -0.485 0.000 1.087 201 S HN -0.251 nan 8.310 nan 0.000 0.474 202 P HA -0.030 nan 4.420 nan 0.000 0.219 202 P C 0.370 177.337 177.300 -0.555 0.000 1.146 202 P CA 1.031 63.785 63.100 -0.577 0.000 0.808 202 P CB -0.083 31.384 31.700 -0.388 0.000 0.779 203 Y N -2.829 117.230 120.300 -0.401 0.000 2.632 203 Y HA -0.025 4.525 4.550 0.000 0.000 0.301 203 Y C 1.584 177.319 175.900 -0.275 0.000 1.172 203 Y CA 0.391 58.299 58.100 -0.321 0.000 1.328 203 Y CB -0.960 37.313 38.460 -0.311 0.000 1.016 203 Y HN -0.070 nan 8.280 nan 0.000 0.529 204 F N -0.441 119.449 119.950 -0.101 0.000 2.512 204 F HA 0.093 4.620 4.527 0.000 0.000 0.296 204 F C 1.058 176.779 175.800 -0.131 0.000 1.110 204 F CA -0.710 57.232 58.000 -0.096 0.000 1.446 204 F CB -0.578 38.366 39.000 -0.093 0.000 1.092 204 F HN -0.161 nan 8.300 nan 0.000 0.554 205 I N 2.949 123.476 120.570 -0.071 0.000 2.828 205 I HA -0.181 3.989 4.170 0.000 0.000 0.292 205 I C 1.070 177.177 176.117 -0.016 0.000 1.206 205 I CA 0.370 61.623 61.300 -0.079 0.000 1.420 205 I CB 0.232 38.136 38.000 -0.161 0.000 1.368 205 I HN 0.200 nan 8.210 nan 0.000 0.556 206 N N 6.009 124.713 118.700 0.007 0.000 2.184 206 N HA 0.023 4.763 4.740 0.000 0.000 0.206 206 N C -0.198 175.313 175.510 0.002 0.000 1.151 206 N CA -0.061 52.995 53.050 0.011 0.000 0.878 206 N CB 0.583 39.084 38.487 0.023 0.000 1.014 206 N HN 0.388 nan 8.380 nan 0.000 0.512 207 K N 1.840 122.240 120.400 -0.000 0.000 2.562 207 K HA 0.291 4.611 4.320 0.000 0.000 0.206 207 K C -1.968 174.629 176.600 -0.004 0.000 1.033 207 K CA -1.473 54.814 56.287 -0.000 0.000 1.029 207 K CB 2.361 34.864 32.500 0.006 0.000 1.393 207 K HN -0.043 nan 8.250 nan 0.000 0.539 208 P HA -0.196 nan 4.420 nan 0.000 0.217 208 P C 0.844 178.138 177.300 -0.010 0.000 1.148 208 P CA 1.230 64.317 63.100 -0.021 0.000 0.828 208 P CB 0.504 32.191 31.700 -0.023 0.000 0.783 209 E N -0.697 119.502 120.200 -0.003 0.000 2.204 209 E HA -0.061 4.289 4.350 0.000 0.000 0.194 209 E C 1.490 178.097 176.600 0.012 0.000 0.989 209 E CA 1.233 57.635 56.400 0.003 0.000 0.824 209 E CB -0.525 29.177 29.700 0.003 0.000 0.756 209 E HN 0.342 nan 8.360 nan 0.000 0.477 210 T N -1.123 113.441 114.554 0.017 0.000 3.022 210 T HA 0.198 4.548 4.350 0.000 0.000 0.250 210 T C 1.096 175.824 174.700 0.046 0.000 1.060 210 T CA 0.463 62.582 62.100 0.032 0.000 1.013 210 T CB 0.587 69.473 68.868 0.030 0.000 0.982 210 T HN 0.277 nan 8.240 nan 0.000 0.508 211 G N 1.863 110.685 108.800 0.036 0.000 2.338 211 G HA2 0.058 4.018 3.960 0.000 0.000 0.296 211 G HA3 0.058 4.018 3.960 0.000 0.000 0.296 211 G C 0.034 175.004 174.900 0.117 0.000 1.040 211 G CA 0.108 45.243 45.100 0.057 0.000 1.004 211 G HN 0.953 nan 8.290 nan 0.000 0.509 212 A N -1.292 121.574 122.820 0.077 0.000 2.566 212 A HA 0.888 5.208 4.320 0.000 0.000 0.292 212 A C -0.512 177.110 177.584 0.064 0.000 1.112 212 A CA -0.342 51.758 52.037 0.104 0.000 0.707 212 A CB 2.077 21.121 19.000 0.073 0.000 1.302 212 A HN 1.276 nan 8.150 nan 0.000 0.409 213 V N 1.545 121.510 119.914 0.085 0.000 2.357 213 V HA 0.390 4.510 4.120 0.000 0.000 0.284 213 V C -0.351 175.760 176.094 0.027 0.000 1.018 213 V CA -0.260 62.072 62.300 0.054 0.000 0.841 213 V CB 1.022 32.890 31.823 0.074 0.000 0.991 213 V HN 0.863 nan 8.190 nan 0.000 0.437 214 E N 5.453 125.661 120.200 0.013 0.000 2.114 214 E HA 0.552 4.903 4.350 0.000 0.000 0.266 214 E C -1.232 175.365 176.600 -0.006 0.000 0.896 214 E CA -0.441 55.958 56.400 -0.001 0.000 0.750 214 E CB 1.960 31.658 29.700 -0.003 0.000 1.121 214 E HN 0.546 nan 8.360 nan 0.000 0.413 215 L N 3.107 124.322 121.223 -0.014 0.000 2.313 215 L HA 0.315 4.655 4.340 0.000 0.000 0.283 215 L C 0.162 177.019 176.870 -0.023 0.000 1.013 215 L CA -0.825 54.006 54.840 -0.015 0.000 0.816 215 L CB 1.463 43.511 42.059 -0.019 0.000 1.236 215 L HN 0.327 nan 8.230 nan 0.000 0.419 216 E N 2.340 122.528 120.200 -0.020 0.000 2.152 216 E HA 0.079 4.429 4.350 0.000 0.000 0.285 216 E C 0.404 176.975 176.600 -0.048 0.000 1.043 216 E CA -0.051 56.331 56.400 -0.030 0.000 0.839 216 E CB 1.243 30.930 29.700 -0.022 0.000 1.069 216 E HN 0.698 nan 8.360 nan 0.000 0.399 217 S N 2.379 118.039 115.700 -0.067 0.000 3.243 217 S HA -0.150 4.320 4.470 0.000 0.000 0.333 217 S C -2.313 172.188 174.600 -0.164 0.000 0.913 217 S CA -0.174 57.959 58.200 -0.112 0.000 1.310 217 S CB -1.593 61.536 63.200 -0.119 0.000 0.894 217 S HN 0.252 nan 8.310 nan 0.000 0.498 218 P HA 0.618 nan 4.420 nan 0.000 0.281 218 P C 0.136 177.344 177.300 -0.154 0.000 1.264 218 P CA -0.933 62.118 63.100 -0.083 0.000 0.824 218 P CB 0.353 32.052 31.700 -0.002 0.000 1.092 219 F N -0.066 119.880 119.950 -0.008 0.000 2.410 219 F HA 0.349 4.876 4.527 0.000 0.000 0.334 219 F C 0.838 176.636 175.800 -0.004 0.000 1.134 219 F CA 0.140 58.138 58.000 -0.004 0.000 1.227 219 F CB 0.180 39.177 39.000 -0.004 0.000 1.194 219 F HN 0.010 nan 8.300 nan 0.000 0.571 220 I N 3.781 124.463 120.570 0.186 0.000 2.410 220 I HA 0.209 4.379 4.170 0.000 0.000 0.286 220 I C -0.999 175.176 176.117 0.098 0.000 1.009 220 I CA -0.512 60.855 61.300 0.111 0.000 1.111 220 I CB 1.554 39.601 38.000 0.077 0.000 1.262 220 I HN 0.326 nan 8.210 nan 0.000 0.443 221 L N 7.701 128.967 121.223 0.072 0.000 2.290 221 L HA 0.449 4.789 4.340 0.000 0.000 0.284 221 L C -0.779 176.114 176.870 0.038 0.000 1.078 221 L CA -0.234 54.634 54.840 0.047 0.000 0.815 221 L CB 1.029 43.106 42.059 0.030 0.000 1.162 221 L HN 0.653 nan 8.230 nan 0.000 0.435 222 L N 6.313 127.553 121.223 0.029 0.000 2.599 222 L HA 0.400 4.740 4.340 0.000 0.000 0.241 222 L C 0.585 177.460 176.870 0.008 0.000 1.207 222 L CA -0.218 54.633 54.840 0.018 0.000 0.987 222 L CB 0.965 43.034 42.059 0.016 0.000 1.318 222 L HN 0.697 nan 8.230 nan 0.000 0.458 223 A N -0.106 122.720 122.820 0.009 0.000 2.296 223 A HA 0.287 4.607 4.320 0.000 0.000 0.264 223 A C 0.492 178.077 177.584 0.001 0.000 1.097 223 A CA 0.027 52.068 52.037 0.006 0.000 0.811 223 A CB 0.638 19.644 19.000 0.011 0.000 1.072 223 A HN 0.569 nan 8.150 nan 0.000 0.495 224 D N -1.836 118.565 120.400 0.001 0.000 2.502 224 D HA 0.113 4.753 4.640 0.000 0.000 0.232 224 D C 0.462 176.765 176.300 0.004 0.000 1.137 224 D CA 0.299 54.298 54.000 -0.002 0.000 0.827 224 D CB 0.132 40.930 40.800 -0.004 0.000 1.141 224 D HN 0.649 nan 8.370 nan 0.000 0.517 225 K N -0.176 120.229 120.400 0.008 0.000 2.177 225 K HA 0.489 4.809 4.320 0.000 0.000 0.238 225 K C -0.512 176.099 176.600 0.018 0.000 1.015 225 K CA -0.854 55.441 56.287 0.012 0.000 0.922 225 K CB 0.994 33.500 32.500 0.011 0.000 1.127 225 K HN -0.341 nan 8.250 nan 0.000 0.469 226 K N 1.389 121.802 120.400 0.020 0.000 2.310 226 K HA 0.184 4.504 4.320 0.000 0.000 0.290 226 K C -0.573 176.043 176.600 0.026 0.000 1.077 226 K CA -0.304 55.999 56.287 0.026 0.000 0.922 226 K CB 0.412 32.927 32.500 0.026 0.000 1.057 226 K HN 0.427 nan 8.250 nan 0.000 0.479 227 I N 3.722 124.311 120.570 0.031 0.000 2.389 227 I HA -0.037 4.133 4.170 0.000 0.000 0.295 227 I C 1.224 177.361 176.117 0.034 0.000 1.117 227 I CA 0.476 61.794 61.300 0.031 0.000 1.317 227 I CB -0.233 37.787 38.000 0.035 0.000 1.431 227 I HN 0.700 nan 8.210 nan 0.000 0.521 228 S N 4.491 120.207 115.700 0.027 0.000 2.591 228 S HA 0.113 4.583 4.470 0.000 0.000 0.235 228 S C 0.824 175.437 174.600 0.022 0.000 1.074 228 S CA -0.194 58.022 58.200 0.026 0.000 0.925 228 S CB 0.255 63.467 63.200 0.021 0.000 0.818 228 S HN 0.590 nan 8.310 nan 0.000 0.535 229 N N 1.301 120.012 118.700 0.018 0.000 2.498 229 N HA 0.354 5.094 4.740 0.000 0.000 0.287 229 N C 0.438 175.957 175.510 0.016 0.000 1.097 229 N CA -0.402 52.656 53.050 0.015 0.000 0.973 229 N CB 1.141 39.634 38.487 0.010 0.000 1.153 229 N HN 0.302 nan 8.380 nan 0.000 0.472 230 I N 1.942 122.520 120.570 0.015 0.000 3.291 230 I HA 0.033 4.203 4.170 0.000 0.000 0.279 230 I C 2.261 178.384 176.117 0.009 0.000 1.294 230 I CA 0.344 61.653 61.300 0.015 0.000 1.428 230 I CB -0.304 37.704 38.000 0.014 0.000 1.070 230 I HN 0.513 nan 8.210 nan 0.000 0.478 231 R N 1.817 122.321 120.500 0.006 0.000 2.066 231 R HA -0.165 4.176 4.340 0.000 0.000 0.232 231 R C 1.980 178.281 176.300 0.001 0.000 1.131 231 R CA 1.562 57.663 56.100 0.003 0.000 0.955 231 R CB -0.076 30.226 30.300 0.002 0.000 0.851 231 R HN 0.302 nan 8.270 nan 0.000 0.432 232 E N 0.084 120.286 120.200 0.003 0.000 2.273 232 E HA -0.228 4.122 4.350 0.000 0.000 0.198 232 E C 1.725 178.324 176.600 -0.002 0.000 1.002 232 E CA 1.606 58.007 56.400 0.001 0.000 0.828 232 E CB -0.075 29.628 29.700 0.005 0.000 0.747 232 E HN 0.260 nan 8.360 nan 0.000 0.491 233 M N -0.496 119.104 119.600 0.000 0.000 2.193 233 M HA 0.003 4.483 4.480 0.000 0.000 0.265 233 M C 1.669 177.962 176.300 -0.011 0.000 1.071 233 M CA 1.060 56.358 55.300 -0.003 0.000 1.140 233 M CB -0.058 32.545 32.600 0.005 0.000 1.369 233 M HN 0.069 nan 8.290 nan 0.000 0.423 234 L N 0.170 121.388 121.223 -0.009 0.000 2.064 234 L HA -0.262 4.078 4.340 0.000 0.000 0.216 234 L C -0.544 176.313 176.870 -0.021 0.000 1.077 234 L CA 1.512 56.344 54.840 -0.013 0.000 0.766 234 L CB -2.677 39.376 42.059 -0.009 0.000 0.890 234 L HN 0.264 nan 8.230 nan 0.000 0.435 235 P HA -0.136 nan 4.420 nan 0.000 0.214 235 P C 1.845 179.116 177.300 -0.048 0.000 1.162 235 P CA 2.065 65.145 63.100 -0.032 0.000 0.879 235 P CB -0.237 31.446 31.700 -0.028 0.000 0.786 236 V N -2.457 117.427 119.914 -0.049 0.000 2.453 236 V HA -0.115 4.005 4.120 0.000 0.000 0.247 236 V C 2.525 178.570 176.094 -0.080 0.000 1.048 236 V CA 1.301 63.557 62.300 -0.074 0.000 1.049 236 V CB -1.946 29.841 31.823 -0.060 0.000 0.672 236 V HN -0.095 nan 8.190 nan 0.000 0.457 237 L N 0.489 121.682 121.223 -0.049 0.000 2.465 237 L HA 0.077 4.417 4.340 0.000 0.000 0.224 237 L C 2.368 179.213 176.870 -0.041 0.000 1.145 237 L CA 1.844 56.661 54.840 -0.038 0.000 0.834 237 L CB -0.426 41.624 42.059 -0.015 0.000 0.944 237 L HN 0.551 nan 8.230 nan 0.000 0.451 238 E N -1.398 118.773 120.200 -0.048 0.000 2.364 238 E HA 0.007 4.357 4.350 0.000 0.000 0.196 238 E C 1.956 178.519 176.600 -0.062 0.000 0.990 238 E CA 0.640 57.014 56.400 -0.043 0.000 0.886 238 E CB 0.238 29.918 29.700 -0.033 0.000 0.866 238 E HN 0.509 nan 8.360 nan 0.000 0.493 239 A N 0.971 123.733 122.820 -0.096 0.000 1.903 239 A HA -0.048 4.272 4.320 0.000 0.000 0.213 239 A C 2.176 179.646 177.584 -0.189 0.000 1.185 239 A CA 1.085 53.040 52.037 -0.136 0.000 0.628 239 A CB -0.470 18.430 19.000 -0.168 0.000 0.830 239 A HN 0.245 nan 8.150 nan 0.000 0.446 240 V N -3.230 116.556 119.914 -0.213 0.000 3.573 240 V HA 0.368 4.488 4.120 0.000 0.000 0.270 240 V C 1.809 177.871 176.094 -0.053 0.000 1.221 240 V CA 1.175 63.353 62.300 -0.203 0.000 1.163 240 V CB -0.750 30.960 31.823 -0.188 0.000 0.847 240 V HN 0.445 nan 8.190 nan 0.000 0.468 241 A N 0.937 123.729 122.820 -0.046 0.000 1.887 241 A HA 0.154 4.474 4.320 0.000 0.000 0.210 241 A C 2.197 179.778 177.584 -0.005 0.000 1.221 241 A CA 1.005 53.034 52.037 -0.013 0.000 0.635 241 A CB -0.268 18.724 19.000 -0.014 0.000 0.881 241 A HN 0.472 nan 8.150 nan 0.000 0.456 242 K N 0.204 120.592 120.400 -0.019 0.000 2.439 242 K HA 0.137 4.457 4.320 0.000 0.000 0.197 242 K C 1.621 178.224 176.600 0.006 0.000 1.041 242 K CA 0.657 56.939 56.287 -0.008 0.000 0.970 242 K CB -0.082 32.407 32.500 -0.017 0.000 0.773 242 K HN 0.410 nan 8.250 nan 0.000 0.479 243 A N 0.855 123.679 122.820 0.007 0.000 2.208 243 A HA 0.154 4.474 4.320 0.000 0.000 0.209 243 A C 1.316 178.965 177.584 0.109 0.000 1.161 243 A CA 0.609 52.687 52.037 0.068 0.000 0.782 243 A CB -0.340 18.704 19.000 0.073 0.000 0.816 243 A HN 0.342 nan 8.150 nan 0.000 0.477 244 G N -0.173 108.670 108.800 0.071 0.000 2.356 244 G HA2 -0.266 3.694 3.960 0.000 0.000 0.296 244 G HA3 -0.266 3.694 3.960 0.000 0.000 0.296 244 G C 0.010 174.964 174.900 0.090 0.000 1.022 244 G CA 0.981 46.121 45.100 0.065 0.000 0.961 244 G HN 0.593 nan 8.290 nan 0.000 0.510 245 K N -0.467 120.015 120.400 0.136 0.000 2.477 245 K HA 0.504 4.824 4.320 0.000 0.000 0.255 245 K C -2.621 174.070 176.600 0.152 0.000 0.952 245 K CA -2.131 54.253 56.287 0.162 0.000 0.826 245 K CB 2.604 35.270 32.500 0.277 0.000 1.331 245 K HN -0.026 nan 8.250 nan 0.000 0.437 246 P HA 0.198 nan 4.420 nan 0.000 0.275 246 P C -1.169 176.205 177.300 0.123 0.000 1.266 246 P CA -0.638 62.510 63.100 0.079 0.000 0.793 246 P CB 0.601 32.322 31.700 0.035 0.000 1.074 247 L N 1.027 122.292 121.223 0.069 0.000 2.505 247 L HA 0.416 4.756 4.340 0.000 0.000 0.266 247 L C -1.736 175.140 176.870 0.010 0.000 0.954 247 L CA -0.770 54.116 54.840 0.077 0.000 0.852 247 L CB 1.562 43.658 42.059 0.062 0.000 1.282 247 L HN 0.280 nan 8.230 nan 0.000 0.403 248 L N 6.008 127.247 121.223 0.026 0.000 2.282 248 L HA 0.538 4.878 4.340 0.000 0.000 0.288 248 L C -0.652 176.227 176.870 0.014 0.000 1.033 248 L CA -0.466 54.370 54.840 -0.005 0.000 0.807 248 L CB 1.713 43.781 42.059 0.015 0.000 1.209 248 L HN 0.610 nan 8.230 nan 0.000 0.423 249 I N 6.081 126.646 120.570 -0.009 0.000 2.354 249 I HA 0.381 4.551 4.170 0.000 0.000 0.292 249 I C -0.351 175.791 176.117 0.042 0.000 0.989 249 I CA -0.413 60.896 61.300 0.016 0.000 1.188 249 I CB 1.825 39.828 38.000 0.005 0.000 1.342 249 I HN 0.440 nan 8.210 nan 0.000 0.457 250 I N 6.263 126.863 120.570 0.051 0.000 2.411 250 I HA 0.729 4.899 4.170 0.000 0.000 0.284 250 I C -0.046 176.083 176.117 0.019 0.000 1.012 250 I CA -0.106 61.225 61.300 0.051 0.000 1.119 250 I CB 1.581 39.616 38.000 0.058 0.000 1.261 250 I HN 0.690 nan 8.210 nan 0.000 0.448 251 A N 4.681 127.513 122.820 0.020 0.000 2.568 251 A HA 0.505 4.825 4.320 0.000 0.000 0.291 251 A C 0.692 178.285 177.584 0.016 0.000 1.159 251 A CA -0.499 51.545 52.037 0.012 0.000 0.679 251 A CB 1.103 20.116 19.000 0.021 0.000 1.285 251 A HN 0.566 nan 8.150 nan 0.000 0.428 252 E N 0.116 120.326 120.200 0.016 0.000 2.068 252 E HA -0.200 4.150 4.350 0.000 0.000 0.207 252 E C -0.086 176.536 176.600 0.037 0.000 1.032 252 E CA 2.102 58.517 56.400 0.025 0.000 0.839 252 E CB 0.112 29.828 29.700 0.026 0.000 0.758 252 E HN 0.595 nan 8.360 nan 0.000 0.457 253 D N -2.382 118.043 120.400 0.042 0.000 2.738 253 D HA 0.209 4.849 4.640 0.000 0.000 0.308 253 D C -1.652 174.684 176.300 0.061 0.000 1.311 253 D CA -0.451 53.583 54.000 0.056 0.000 0.799 253 D CB 1.854 42.684 40.800 0.051 0.000 1.332 253 D HN -0.208 nan 8.370 nan 0.000 0.441 254 V N 1.734 121.694 119.914 0.076 0.000 2.488 254 V HA 0.318 4.438 4.120 0.000 0.000 0.293 254 V C -0.336 175.803 176.094 0.075 0.000 1.027 254 V CA -0.674 61.673 62.300 0.080 0.000 0.862 254 V CB 1.498 33.386 31.823 0.108 0.000 1.008 254 V HN 0.405 nan 8.190 nan 0.000 0.428 255 E N 2.461 122.694 120.200 0.055 0.000 2.343 255 E HA 0.487 4.837 4.350 0.000 0.000 0.269 255 E C 1.437 178.062 176.600 0.041 0.000 1.047 255 E CA 0.809 57.236 56.400 0.044 0.000 0.874 255 E CB 1.547 31.267 29.700 0.033 0.000 1.033 255 E HN 0.690 nan 8.360 nan 0.000 0.409 256 G N 2.623 111.443 108.800 0.033 0.000 2.740 256 G HA2 -0.468 3.492 3.960 0.000 0.000 0.224 256 G HA3 -0.468 3.492 3.960 0.000 0.000 0.224 256 G C 1.303 176.214 174.900 0.017 0.000 1.156 256 G CA 1.482 46.595 45.100 0.022 0.000 0.766 256 G HN 0.761 nan 8.290 nan 0.000 0.623 257 E N 0.362 120.571 120.200 0.016 0.000 2.164 257 E HA -0.203 4.147 4.350 0.000 0.000 0.206 257 E C 2.491 179.101 176.600 0.017 0.000 1.032 257 E CA 1.629 58.036 56.400 0.012 0.000 0.832 257 E CB -0.275 29.433 29.700 0.013 0.000 0.742 257 E HN 0.486 nan 8.360 nan 0.000 0.460 258 A N -0.091 122.746 122.820 0.029 0.000 2.167 258 A HA 0.154 4.474 4.320 0.000 0.000 0.208 258 A C 1.855 179.476 177.584 0.061 0.000 1.198 258 A CA -0.013 52.048 52.037 0.039 0.000 0.863 258 A CB -0.128 18.897 19.000 0.041 0.000 0.904 258 A HN 0.334 nan 8.150 nan 0.000 0.484 259 L N -0.090 121.173 121.223 0.066 0.000 1.988 259 L HA -0.032 4.308 4.340 0.000 0.000 0.207 259 L C 2.648 179.545 176.870 0.046 0.000 1.071 259 L CA 1.823 56.720 54.840 0.095 0.000 0.744 259 L CB -0.361 41.752 42.059 0.089 0.000 0.893 259 L HN 0.300 nan 8.230 nan 0.000 0.433 260 A N -0.664 122.156 122.820 -0.000 0.000 2.024 260 A HA -0.214 4.106 4.320 0.000 0.000 0.220 260 A C 2.263 179.817 177.584 -0.049 0.000 1.164 260 A CA 2.226 54.232 52.037 -0.052 0.000 0.643 260 A CB -1.227 17.741 19.000 -0.053 0.000 0.806 260 A HN 0.684 nan 8.150 nan 0.000 0.451 261 T N -1.221 113.328 114.554 -0.009 0.000 2.732 261 T HA -0.025 4.325 4.350 0.000 0.000 0.261 261 T C 1.851 176.565 174.700 0.023 0.000 1.040 261 T CA 1.202 63.301 62.100 -0.001 0.000 1.145 261 T CB -0.569 68.304 68.868 0.010 0.000 0.866 261 T HN 0.276 nan 8.240 nan 0.000 0.427 262 L N 0.840 122.105 121.223 0.069 0.000 2.127 262 L HA -0.086 4.254 4.340 0.000 0.000 0.211 262 L C 2.878 179.848 176.870 0.166 0.000 1.089 262 L CA 0.798 55.721 54.840 0.138 0.000 0.757 262 L CB -0.670 41.515 42.059 0.210 0.000 0.899 262 L HN 0.185 nan 8.230 nan 0.000 0.434 263 V N -0.501 119.443 119.914 0.050 0.000 2.220 263 V HA -0.282 3.838 4.120 0.000 0.000 0.246 263 V C 2.342 178.377 176.094 -0.099 0.000 1.049 263 V CA 1.917 64.142 62.300 -0.124 0.000 1.003 263 V CB -0.359 31.295 31.823 -0.283 0.000 0.634 263 V HN 0.226 nan 8.190 nan 0.000 0.444 264 V N 0.508 120.357 119.914 -0.109 0.000 2.759 264 V HA -0.200 3.920 4.120 0.000 0.000 0.256 264 V C 2.237 178.314 176.094 -0.029 0.000 1.080 264 V CA 1.841 64.084 62.300 -0.094 0.000 1.101 264 V CB -1.056 30.707 31.823 -0.099 0.000 0.698 264 V HN 0.626 nan 8.190 nan 0.000 0.477 265 N N 0.754 119.457 118.700 0.005 0.000 2.289 265 N HA -0.159 4.581 4.740 0.000 0.000 0.184 265 N C 1.917 177.456 175.510 0.048 0.000 1.016 265 N CA 2.055 55.122 53.050 0.028 0.000 0.872 265 N CB 0.237 38.749 38.487 0.043 0.000 0.973 265 N HN 0.738 nan 8.380 nan 0.000 0.433 266 T N -1.420 113.180 114.554 0.075 0.000 2.980 266 T HA 0.045 4.395 4.350 0.000 0.000 0.239 266 T C 1.371 176.111 174.700 0.066 0.000 1.011 266 T CA -0.087 62.070 62.100 0.096 0.000 1.171 266 T CB -0.452 68.530 68.868 0.190 0.000 0.873 266 T HN 0.193 nan 8.240 nan 0.000 0.431 267 M N 2.277 121.909 119.600 0.052 0.000 2.921 267 M HA 0.359 4.839 4.480 0.000 0.000 0.319 267 M C -0.376 175.933 176.300 0.016 0.000 1.710 267 M CA 0.077 55.401 55.300 0.041 0.000 1.471 267 M CB -0.538 32.091 32.600 0.049 0.000 1.832 267 M HN 0.127 nan 8.290 nan 0.000 0.467 268 R N 2.153 122.665 120.500 0.020 0.000 2.994 268 R HA -0.110 4.230 4.340 0.000 0.000 0.267 268 R C -0.340 175.964 176.300 0.006 0.000 0.914 268 R CA 1.010 57.115 56.100 0.009 0.000 0.668 268 R CB -1.948 28.353 30.300 0.001 0.000 1.524 268 R HN 1.152 nan 8.270 nan 0.000 0.478 269 G N -0.331 108.477 108.800 0.013 0.000 2.559 269 G HA2 0.493 4.454 3.960 0.000 0.000 0.291 269 G HA3 0.493 4.454 3.960 0.000 0.000 0.291 269 G C 0.807 175.718 174.900 0.018 0.000 1.424 269 G CA -0.589 44.518 45.100 0.012 0.000 0.786 269 G HN 0.071 nan 8.290 nan 0.000 0.485 270 I N -0.323 120.256 120.570 0.015 0.000 2.034 270 I HA -0.109 4.061 4.170 0.000 0.000 0.228 270 I C 1.075 177.205 176.117 0.022 0.000 1.041 270 I CA 1.133 62.442 61.300 0.015 0.000 1.321 270 I CB -0.431 37.575 38.000 0.010 0.000 1.062 270 I HN 0.122 nan 8.210 nan 0.000 0.389 271 V N 2.053 121.981 119.914 0.024 0.000 2.439 271 V HA 0.077 4.197 4.120 0.000 0.000 0.271 271 V C 0.121 176.240 176.094 0.042 0.000 1.040 271 V CA -0.408 61.910 62.300 0.029 0.000 1.002 271 V CB 0.358 32.194 31.823 0.022 0.000 1.000 271 V HN 0.221 nan 8.190 nan 0.000 0.477 272 K N 4.453 124.878 120.400 0.043 0.000 2.267 272 K HA 0.576 4.896 4.320 0.000 0.000 0.282 272 K C -0.448 176.175 176.600 0.039 0.000 1.078 272 K CA -0.294 56.025 56.287 0.053 0.000 0.903 272 K CB 0.988 33.517 32.500 0.047 0.000 1.111 272 K HN 0.762 nan 8.250 nan 0.000 0.475 273 V N -0.216 119.720 119.914 0.036 0.000 3.167 273 V HA 0.988 5.108 4.120 0.000 0.000 0.310 273 V C -1.307 174.647 176.094 -0.233 0.000 1.207 273 V CA -1.010 61.261 62.300 -0.048 0.000 1.059 273 V CB 1.761 33.565 31.823 -0.032 0.000 1.079 273 V HN 0.706 nan 8.190 nan 0.000 0.446 274 A N 0.127 122.677 122.820 -0.449 0.000 2.604 274 A HA 1.059 5.379 4.320 0.000 0.000 0.295 274 A C -0.582 176.616 177.584 -0.644 0.000 1.067 274 A CA -0.245 51.133 52.037 -1.098 0.000 0.683 274 A CB 1.452 19.989 19.000 -0.772 0.000 1.281 274 A HN 2.644 nan 8.150 nan 0.000 0.407 275 A N 0.239 122.657 122.820 -0.669 0.000 2.475 275 A HA 0.902 5.222 4.320 0.000 0.000 0.301 275 A C -0.553 177.046 177.584 0.024 0.000 1.059 275 A CA -0.060 51.880 52.037 -0.161 0.000 0.710 275 A CB 1.466 20.444 19.000 -0.036 0.000 1.288 275 A HN 2.354 nan 8.150 nan 0.000 0.408 276 V N -1.072 118.892 119.914 0.084 0.000 3.049 276 V HA 0.634 4.754 4.120 0.000 0.000 0.309 276 V C -0.460 175.717 176.094 0.138 0.000 1.148 276 V CA -1.272 61.117 62.300 0.148 0.000 0.990 276 V CB 1.447 33.381 31.823 0.184 0.000 1.039 276 V HN 0.895 nan 8.190 nan 0.000 0.430 277 K N 1.769 122.247 120.400 0.131 0.000 2.319 277 K HA 0.614 4.934 4.320 0.000 0.000 0.265 277 K C 0.483 177.112 176.600 0.048 0.000 1.000 277 K CA 0.397 56.736 56.287 0.086 0.000 0.943 277 K CB 0.939 33.485 32.500 0.078 0.000 0.950 277 K HN 1.122 nan 8.250 nan 0.000 0.485 278 A N 3.539 126.345 122.820 -0.023 0.000 2.386 278 A HA 0.262 4.582 4.320 0.000 0.000 0.248 278 A C -2.113 175.361 177.584 -0.182 0.000 1.082 278 A CA -1.211 50.734 52.037 -0.152 0.000 0.789 278 A CB -0.285 18.647 19.000 -0.114 0.000 1.025 278 A HN 0.465 nan 8.150 nan 0.000 0.490 279 P HA 0.403 nan 4.420 nan 0.000 0.275 279 P C 0.552 177.795 177.300 -0.096 0.000 1.228 279 P CA 1.413 64.362 63.100 -0.252 0.000 0.786 279 P CB 0.582 32.011 31.700 -0.452 0.000 0.927 280 G N 2.055 110.873 108.800 0.030 0.000 2.860 280 G HA2 -0.028 3.932 3.960 0.000 0.000 0.553 280 G HA3 -0.028 3.932 3.960 0.000 0.000 0.553 280 G C -0.960 174.045 174.900 0.176 0.000 1.439 280 G CA -0.278 44.874 45.100 0.087 0.000 0.879 280 G HN 0.665 nan 8.290 nan 0.000 0.545 281 F N -1.297 118.649 119.950 -0.006 0.000 2.578 281 F HA 0.816 5.343 4.527 0.000 0.000 0.311 281 F C 0.952 176.755 175.800 0.005 0.000 1.094 281 F CA -0.044 57.956 58.000 -0.000 0.000 0.923 281 F CB 1.276 40.282 39.000 0.010 0.000 1.230 281 F HN 2.392 nan 8.300 nan 0.000 0.450 282 G N 2.345 111.186 108.800 0.068 0.000 2.536 282 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 282 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 282 G C 0.358 175.217 174.900 -0.068 0.000 1.152 282 G CA 0.510 45.611 45.100 0.003 0.000 0.970 282 G HN 0.755 nan 8.290 nan 0.000 0.549 283 D N 0.511 120.854 120.400 -0.095 0.000 2.264 283 D HA -0.001 4.639 4.640 0.000 0.000 0.208 283 D C 2.457 178.691 176.300 -0.109 0.000 0.966 283 D CA 1.181 55.132 54.000 -0.082 0.000 0.864 283 D CB -0.125 40.637 40.800 -0.063 0.000 0.933 283 D HN 0.290 nan 8.370 nan 0.000 0.499 284 R N 1.017 121.409 120.500 -0.180 0.000 2.066 284 R HA -0.017 4.323 4.340 0.000 0.000 0.232 284 R C 2.231 178.452 176.300 -0.131 0.000 1.131 284 R CA 1.018 57.011 56.100 -0.177 0.000 0.955 284 R CB -0.352 29.784 30.300 -0.273 0.000 0.851 284 R HN 0.153 nan 8.270 nan 0.000 0.432 285 R N 0.991 121.418 120.500 -0.121 0.000 2.127 285 R HA -0.159 4.181 4.340 0.000 0.000 0.238 285 R C 1.282 177.537 176.300 -0.075 0.000 1.134 285 R CA 1.456 57.502 56.100 -0.089 0.000 0.975 285 R CB -0.233 30.034 30.300 -0.054 0.000 0.865 285 R HN 0.077 nan 8.270 nan 0.000 0.447 286 K N 0.868 121.230 120.400 -0.062 0.000 1.988 286 K HA -0.176 4.144 4.320 0.000 0.000 0.221 286 K C 2.210 178.779 176.600 -0.051 0.000 1.053 286 K CA 2.016 58.274 56.287 -0.048 0.000 0.959 286 K CB -0.578 31.898 32.500 -0.040 0.000 0.728 286 K HN 0.351 nan 8.250 nan 0.000 0.447 287 A N 1.337 124.125 122.820 -0.055 0.000 1.929 287 A HA -0.070 4.250 4.320 0.000 0.000 0.216 287 A C 2.231 179.780 177.584 -0.059 0.000 1.176 287 A CA 1.123 53.130 52.037 -0.050 0.000 0.628 287 A CB -0.349 18.622 19.000 -0.048 0.000 0.816 287 A HN 0.209 nan 8.150 nan 0.000 0.444 288 M N -1.178 118.376 119.600 -0.077 0.000 2.149 288 M HA -0.148 4.332 4.480 0.000 0.000 0.261 288 M C 2.146 178.381 176.300 -0.109 0.000 1.064 288 M CA 1.398 56.642 55.300 -0.094 0.000 1.102 288 M CB -0.518 32.012 32.600 -0.118 0.000 1.369 288 M HN 0.498 nan 8.290 nan 0.000 0.408 289 L N 0.090 121.251 121.223 -0.103 0.000 2.131 289 L HA -0.133 4.207 4.340 0.000 0.000 0.206 289 L C 2.345 179.182 176.870 -0.055 0.000 1.087 289 L CA 1.561 56.343 54.840 -0.097 0.000 0.767 289 L CB -0.586 41.423 42.059 -0.083 0.000 0.917 289 L HN 0.197 nan 8.230 nan 0.000 0.441 290 Q N -0.188 119.586 119.800 -0.043 0.000 2.226 290 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 290 Q C 1.630 177.618 176.000 -0.019 0.000 0.975 290 Q CA 1.847 57.635 55.803 -0.026 0.000 0.866 290 Q CB -0.240 28.483 28.738 -0.024 0.000 0.915 290 Q HN 0.521 nan 8.270 nan 0.000 0.440 291 D N -0.328 120.057 120.400 -0.025 0.000 2.097 291 D HA -0.142 4.498 4.640 0.000 0.000 0.195 291 D C 1.725 178.028 176.300 0.004 0.000 0.989 291 D CA 1.476 55.468 54.000 -0.012 0.000 0.827 291 D CB -0.176 40.614 40.800 -0.016 0.000 0.966 291 D HN 0.387 nan 8.370 nan 0.000 0.456 292 I N 0.860 121.433 120.570 0.004 0.000 2.315 292 I HA -0.223 3.947 4.170 0.000 0.000 0.248 292 I C 2.443 178.577 176.117 0.029 0.000 1.117 292 I CA 0.809 62.131 61.300 0.035 0.000 1.404 292 I CB -0.397 37.631 38.000 0.046 0.000 1.071 292 I HN -0.076 nan 8.210 nan 0.000 0.419 293 A N 1.316 124.144 122.820 0.013 0.000 1.849 293 A HA -0.262 4.058 4.320 0.000 0.000 0.217 293 A C 2.429 180.022 177.584 0.015 0.000 1.202 293 A CA 2.924 54.970 52.037 0.014 0.000 0.629 293 A CB -1.363 17.640 19.000 0.006 0.000 0.834 293 A HN 0.398 nan 8.150 nan 0.000 0.447 294 T N 0.054 114.613 114.554 0.009 0.000 2.653 294 T HA -0.215 4.135 4.350 0.000 0.000 0.268 294 T C 1.822 176.528 174.700 0.010 0.000 1.035 294 T CA 1.739 63.844 62.100 0.007 0.000 1.154 294 T CB -0.474 68.395 68.868 0.003 0.000 0.862 294 T HN 0.362 nan 8.240 nan 0.000 0.441 295 L N 1.648 122.880 121.223 0.015 0.000 2.093 295 L HA -0.025 4.315 4.340 0.000 0.000 0.208 295 L C 2.380 179.258 176.870 0.014 0.000 1.085 295 L CA 2.039 56.889 54.840 0.016 0.000 0.755 295 L CB -0.821 41.254 42.059 0.027 0.000 0.904 295 L HN 0.430 nan 8.230 nan 0.000 0.435 296 T N -4.137 110.429 114.554 0.020 0.000 3.086 296 T HA 0.321 4.671 4.350 0.000 0.000 0.250 296 T C 1.335 176.045 174.700 0.017 0.000 1.074 296 T CA 0.160 62.270 62.100 0.017 0.000 0.988 296 T CB -0.323 68.561 68.868 0.028 0.000 0.988 296 T HN 0.574 nan 8.240 nan 0.000 0.530 297 G N 0.737 109.547 108.800 0.016 0.000 2.283 297 G HA2 -0.027 3.933 3.960 0.000 0.000 0.280 297 G HA3 -0.027 3.933 3.960 0.000 0.000 0.280 297 G C 0.370 175.287 174.900 0.028 0.000 1.029 297 G CA -0.068 45.042 45.100 0.018 0.000 0.840 297 G HN 1.049 nan 8.290 nan 0.000 0.505 298 G N -1.613 107.206 108.800 0.031 0.000 2.521 298 G HA2 0.730 4.690 3.960 0.000 0.000 0.323 298 G HA3 0.730 4.690 3.960 0.000 0.000 0.323 298 G C -0.227 174.689 174.900 0.027 0.000 1.211 298 G CA 0.174 45.297 45.100 0.039 0.000 0.979 298 G HN 0.538 nan 8.290 nan 0.000 0.490 299 T N 0.223 114.793 114.554 0.026 0.000 2.824 299 T HA 0.461 4.811 4.350 0.000 0.000 0.280 299 T C 0.276 174.983 174.700 0.012 0.000 0.995 299 T CA -0.358 61.752 62.100 0.016 0.000 1.009 299 T CB 1.490 70.366 68.868 0.014 0.000 0.955 299 T HN 0.676 nan 8.240 nan 0.000 0.452 300 V N 1.593 121.510 119.914 0.006 0.000 2.432 300 V HA 0.477 4.597 4.120 0.000 0.000 0.271 300 V C -0.102 175.993 176.094 0.001 0.000 1.046 300 V CA -0.795 61.506 62.300 0.001 0.000 0.945 300 V CB -0.127 31.693 31.823 -0.006 0.000 0.992 300 V HN 0.727 nan 8.190 nan 0.000 0.471 301 I N 4.633 125.204 120.570 0.002 0.000 2.241 301 I HA 0.248 4.418 4.170 0.000 0.000 0.294 301 I C 0.715 176.831 176.117 -0.000 0.000 1.145 301 I CA 0.755 62.056 61.300 0.001 0.000 1.261 301 I CB 0.139 38.140 38.000 0.002 0.000 1.475 301 I HN 0.665 nan 8.210 nan 0.000 0.533 302 S N 4.606 120.305 115.700 -0.002 0.000 2.513 302 S HA 0.247 4.717 4.470 0.000 0.000 0.276 302 S C 1.125 175.725 174.600 -0.001 0.000 1.254 302 S CA -0.787 57.412 58.200 -0.002 0.000 1.053 302 S CB 1.434 64.632 63.200 -0.004 0.000 0.958 302 S HN 0.462 nan 8.310 nan 0.000 0.491 303 E N 2.373 122.573 120.200 0.001 0.000 2.208 303 E HA -0.121 4.229 4.350 0.000 0.000 0.193 303 E C 0.884 177.485 176.600 0.001 0.000 0.988 303 E CA 0.846 57.247 56.400 0.002 0.000 0.828 303 E CB -0.066 29.636 29.700 0.004 0.000 0.763 303 E HN 0.725 nan 8.360 nan 0.000 0.478 304 E N 0.124 120.324 120.200 0.000 0.000 2.515 304 E HA -0.017 4.333 4.350 0.000 0.000 0.201 304 E C 1.408 178.007 176.600 -0.001 0.000 1.071 304 E CA 0.284 56.684 56.400 -0.000 0.000 0.880 304 E CB 0.038 29.737 29.700 -0.001 0.000 0.828 304 E HN 0.285 nan 8.360 nan 0.000 0.540 305 I N -2.091 118.478 120.570 -0.001 0.000 4.312 305 I HA 0.243 4.413 4.170 0.000 0.000 0.324 305 I C 1.516 177.633 176.117 -0.001 0.000 1.298 305 I CA 0.307 61.606 61.300 -0.001 0.000 1.231 305 I CB 1.029 39.028 38.000 -0.002 0.000 1.152 305 I HN 0.227 nan 8.210 nan 0.000 0.421 306 G N 1.448 110.248 108.800 -0.000 0.000 2.352 306 G HA2 -0.204 3.756 3.960 0.000 0.000 0.204 306 G HA3 -0.204 3.756 3.960 0.000 0.000 0.204 306 G C 0.361 175.261 174.900 -0.000 0.000 1.004 306 G CA -0.414 44.686 45.100 -0.000 0.000 0.648 306 G HN 0.163 nan 8.290 nan 0.000 0.491 307 M N 1.547 121.147 119.600 -0.001 0.000 2.239 307 M HA 0.532 5.012 4.480 0.000 0.000 0.348 307 M C 0.421 176.721 176.300 -0.000 0.000 1.239 307 M CA 0.692 55.992 55.300 -0.001 0.000 1.114 307 M CB 0.775 33.374 32.600 -0.001 0.000 1.641 307 M HN 0.275 nan 8.290 nan 0.000 0.453 308 E N 1.678 121.877 120.200 -0.001 0.000 2.281 308 E HA 0.380 4.730 4.350 0.000 0.000 0.257 308 E C 0.189 176.788 176.600 -0.002 0.000 0.971 308 E CA -0.648 55.752 56.400 -0.001 0.000 0.839 308 E CB 1.483 31.183 29.700 -0.001 0.000 1.238 308 E HN 0.738 nan 8.360 nan 0.000 0.412 309 L N 0.895 122.117 121.223 -0.001 0.000 2.217 309 L HA -0.054 4.286 4.340 0.000 0.000 0.211 309 L C 1.950 178.816 176.870 -0.008 0.000 1.107 309 L CA 0.827 55.665 54.840 -0.003 0.000 0.783 309 L CB -0.220 41.839 42.059 -0.000 0.000 0.919 309 L HN 0.567 nan 8.230 nan 0.000 0.442 310 E N 0.689 120.885 120.200 -0.006 0.000 2.268 310 E HA -0.166 4.184 4.350 0.000 0.000 0.195 310 E C 0.585 177.178 176.600 -0.010 0.000 0.995 310 E CA 0.848 57.242 56.400 -0.009 0.000 0.836 310 E CB 0.091 29.787 29.700 -0.006 0.000 0.763 310 E HN 0.311 nan 8.360 nan 0.000 0.491 311 K N 0.574 120.968 120.400 -0.009 0.000 3.000 311 K HA 0.327 4.647 4.320 0.000 0.000 0.239 311 K C -0.961 175.633 176.600 -0.010 0.000 1.269 311 K CA -0.208 56.073 56.287 -0.009 0.000 1.220 311 K CB 1.494 33.990 32.500 -0.006 0.000 1.645 311 K HN -0.030 nan 8.250 nan 0.000 0.423 312 A N 0.208 123.019 122.820 -0.015 0.000 2.459 312 A HA 0.661 4.981 4.320 0.000 0.000 0.296 312 A C -0.470 177.095 177.584 -0.031 0.000 1.039 312 A CA -0.654 51.372 52.037 -0.018 0.000 0.698 312 A CB 1.232 20.223 19.000 -0.015 0.000 1.261 312 A HN 0.215 nan 8.150 nan 0.000 0.405 313 T N 1.539 116.074 114.554 -0.033 0.000 2.905 313 T HA 0.462 4.813 4.350 0.000 0.000 0.283 313 T C 1.415 176.076 174.700 -0.066 0.000 1.031 313 T CA -0.559 61.510 62.100 -0.052 0.000 1.002 313 T CB 0.689 69.534 68.868 -0.038 0.000 1.200 313 T HN 0.398 nan 8.240 nan 0.000 0.560 314 L N 0.826 121.985 121.223 -0.108 0.000 2.043 314 L HA -0.163 4.177 4.340 0.000 0.000 0.212 314 L C 2.694 179.566 176.870 0.003 0.000 1.075 314 L CA 1.786 56.542 54.840 -0.139 0.000 0.752 314 L CB -1.108 40.826 42.059 -0.209 0.000 0.891 314 L HN 0.848 nan 8.230 nan 0.000 0.432 315 E N -0.450 119.757 120.200 0.013 0.000 2.333 315 E HA -0.265 4.085 4.350 0.000 0.000 0.200 315 E C 1.004 177.626 176.600 0.038 0.000 1.010 315 E CA 1.556 57.978 56.400 0.037 0.000 0.841 315 E CB -0.387 29.325 29.700 0.021 0.000 0.757 315 E HN 0.571 nan 8.360 nan 0.000 0.508 316 D N 0.296 120.711 120.400 0.025 0.000 2.240 316 D HA 0.041 4.681 4.640 0.000 0.000 0.206 316 D C 0.334 176.662 176.300 0.046 0.000 0.963 316 D CA 0.169 54.184 54.000 0.026 0.000 0.863 316 D CB 0.125 40.931 40.800 0.009 0.000 0.973 316 D HN 0.119 nan 8.370 nan 0.000 0.501 317 L N 1.271 122.535 121.223 0.068 0.000 2.426 317 L HA 0.281 4.621 4.340 0.000 0.000 0.271 317 L C 1.446 178.407 176.870 0.151 0.000 1.169 317 L CA -0.035 54.876 54.840 0.118 0.000 0.836 317 L CB 0.500 42.656 42.059 0.162 0.000 1.112 317 L HN -0.142 nan 8.230 nan 0.000 0.465 318 G N 2.053 110.924 108.800 0.118 0.000 2.616 318 G HA2 0.463 4.423 3.960 0.000 0.000 0.268 318 G HA3 0.463 4.423 3.960 0.000 0.000 0.268 318 G C -0.751 174.191 174.900 0.069 0.000 1.213 318 G CA -0.340 44.810 45.100 0.082 0.000 0.926 318 G HN 0.559 nan 8.290 nan 0.000 0.523 319 Q N -1.286 118.515 119.800 0.001 0.000 2.284 319 Q HA 0.551 4.891 4.340 0.000 0.000 0.269 319 Q C -1.141 174.816 176.000 -0.072 0.000 1.026 319 Q CA -0.684 55.066 55.803 -0.088 0.000 0.831 319 Q CB 2.451 31.096 28.738 -0.155 0.000 1.322 319 Q HN 0.833 nan 8.270 nan 0.000 0.419 320 A N 1.760 124.528 122.820 -0.087 0.000 2.486 320 A HA 0.402 4.722 4.320 0.000 0.000 0.300 320 A C -0.222 177.315 177.584 -0.079 0.000 1.048 320 A CA -0.590 51.409 52.037 -0.064 0.000 0.696 320 A CB 1.523 20.501 19.000 -0.035 0.000 1.278 320 A HN 0.777 nan 8.150 nan 0.000 0.405 321 K N -0.170 120.191 120.400 -0.066 0.000 2.283 321 K HA -0.001 4.319 4.320 0.000 0.000 0.202 321 K C 0.699 177.264 176.600 -0.057 0.000 1.048 321 K CA 1.243 57.490 56.287 -0.066 0.000 0.948 321 K CB 0.068 32.537 32.500 -0.052 0.000 0.742 321 K HN 0.618 nan 8.250 nan 0.000 0.458 322 R N -1.469 119.000 120.500 -0.051 0.000 2.747 322 R HA 0.421 4.761 4.340 0.000 0.000 0.272 322 R C -2.043 174.230 176.300 -0.045 0.000 1.032 322 R CA -0.719 55.354 56.100 -0.045 0.000 0.896 322 R CB 2.540 32.815 30.300 -0.040 0.000 1.253 322 R HN -0.110 nan 8.270 nan 0.000 0.461 323 V N 1.533 121.421 119.914 -0.043 0.000 2.851 323 V HA 0.486 4.606 4.120 0.000 0.000 0.290 323 V C -1.755 174.311 176.094 -0.045 0.000 1.330 323 V CA -0.549 61.721 62.300 -0.050 0.000 0.944 323 V CB 1.833 33.630 31.823 -0.043 0.000 1.090 323 V HN 0.581 nan 8.190 nan 0.000 0.436 324 V N 5.637 125.517 119.914 -0.057 0.000 2.495 324 V HA 0.868 4.988 4.120 0.000 0.000 0.298 324 V C -0.702 175.368 176.094 -0.040 0.000 1.031 324 V CA -0.456 61.822 62.300 -0.036 0.000 0.871 324 V CB 1.622 33.426 31.823 -0.031 0.000 0.988 324 V HN 0.792 nan 8.190 nan 0.000 0.432 325 I N 6.263 126.843 120.570 0.015 0.000 2.509 325 I HA 0.584 4.754 4.170 0.000 0.000 0.293 325 I C 0.185 176.393 176.117 0.151 0.000 1.020 325 I CA -0.247 61.087 61.300 0.057 0.000 1.088 325 I CB 2.000 40.068 38.000 0.114 0.000 1.267 325 I HN 0.990 nan 8.210 nan 0.000 0.430 326 N N 4.345 123.103 118.700 0.096 0.000 3.167 326 N HA 0.326 5.066 4.740 0.000 0.000 0.323 326 N C 0.565 175.939 175.510 -0.227 0.000 1.478 326 N CA -0.807 52.319 53.050 0.127 0.000 0.753 326 N CB 1.127 39.650 38.487 0.060 0.000 1.721 326 N HN 0.431 nan 8.380 nan 0.000 0.618 327 K N -0.187 120.045 120.400 -0.280 0.000 2.117 327 K HA -0.258 4.062 4.320 0.000 0.000 0.215 327 K C -0.343 175.974 176.600 -0.472 0.000 1.053 327 K CA 3.027 58.987 56.287 -0.545 0.000 0.935 327 K CB -0.335 32.068 32.500 -0.162 0.000 0.719 327 K HN 0.801 nan 8.250 nan 0.000 0.460 328 D N -2.137 118.121 120.400 -0.236 0.000 2.783 328 D HA 0.103 4.743 4.640 0.000 0.000 0.306 328 D C -1.074 175.182 176.300 -0.074 0.000 1.633 328 D CA -0.461 53.458 54.000 -0.136 0.000 0.796 328 D CB 0.782 41.534 40.800 -0.081 0.000 1.230 328 D HN -0.097 nan 8.370 nan 0.000 0.441 329 T N -0.397 114.103 114.554 -0.090 0.000 2.952 329 T HA 0.631 4.981 4.350 0.000 0.000 0.305 329 T C -0.791 173.817 174.700 -0.154 0.000 1.064 329 T CA -0.571 61.471 62.100 -0.097 0.000 1.008 329 T CB 2.145 70.966 68.868 -0.080 0.000 1.078 329 T HN -0.108 nan 8.240 nan 0.000 0.459 330 T N 2.372 116.735 114.554 -0.319 0.000 2.812 330 T HA 0.694 5.045 4.350 0.000 0.000 0.282 330 T C -0.355 173.976 174.700 -0.614 0.000 0.990 330 T CA -0.598 61.219 62.100 -0.472 0.000 0.960 330 T CB 1.470 69.958 68.868 -0.633 0.000 0.948 330 T HN 0.748 nan 8.240 nan 0.000 0.438 331 T N 3.490 117.831 114.554 -0.354 0.000 2.881 331 T HA 0.634 4.984 4.350 0.000 0.000 0.291 331 T C -0.336 174.260 174.700 -0.174 0.000 0.990 331 T CA -0.967 60.973 62.100 -0.267 0.000 0.976 331 T CB 0.164 68.933 68.868 -0.166 0.000 0.970 331 T HN 0.624 nan 8.240 nan 0.000 0.438 332 I N 2.951 123.439 120.570 -0.135 0.000 2.392 332 I HA 0.675 4.845 4.170 0.000 0.000 0.295 332 I C -0.977 175.112 176.117 -0.046 0.000 0.985 332 I CA -1.239 60.021 61.300 -0.066 0.000 1.221 332 I CB 1.294 39.283 38.000 -0.018 0.000 1.366 332 I HN 0.570 nan 8.210 nan 0.000 0.467 333 I N 4.984 125.528 120.570 -0.042 0.000 2.406 333 I HA 0.307 4.477 4.170 0.000 0.000 0.290 333 I C -0.573 175.524 176.117 -0.033 0.000 0.999 333 I CA -0.354 60.923 61.300 -0.037 0.000 1.124 333 I CB 1.297 39.272 38.000 -0.041 0.000 1.289 333 I HN 0.707 nan 8.210 nan 0.000 0.441 334 D N 5.077 125.461 120.400 -0.027 0.000 4.044 334 D HA -0.117 4.523 4.640 0.000 0.000 0.242 334 D C -0.146 176.138 176.300 -0.027 0.000 1.076 334 D CA 0.755 54.739 54.000 -0.026 0.000 1.171 334 D CB -0.122 40.660 40.800 -0.030 0.000 0.866 334 D HN 0.820 nan 8.370 nan 0.000 0.413 335 G N 1.451 110.241 108.800 -0.018 0.000 2.353 335 G HA2 0.454 4.414 3.960 0.000 0.000 0.284 335 G HA3 0.454 4.414 3.960 0.000 0.000 0.284 335 G C 1.357 176.246 174.900 -0.017 0.000 1.172 335 G CA -0.383 44.708 45.100 -0.015 0.000 0.854 335 G HN 0.343 nan 8.290 nan 0.000 0.485 336 V N 2.574 122.474 119.914 -0.023 0.000 3.444 336 V HA 0.041 4.162 4.120 0.000 0.000 0.271 336 V C 2.022 178.109 176.094 -0.010 0.000 1.188 336 V CA 0.552 62.839 62.300 -0.023 0.000 1.168 336 V CB -1.170 30.632 31.823 -0.035 0.000 0.810 336 V HN 0.762 nan 8.190 nan 0.000 0.500 337 G N 1.185 109.982 108.800 -0.004 0.000 2.225 337 G HA2 0.068 4.028 3.960 0.000 0.000 0.245 337 G HA3 0.068 4.028 3.960 0.000 0.000 0.245 337 G C 0.124 175.024 174.900 -0.001 0.000 1.249 337 G CA -0.213 44.887 45.100 0.001 0.000 0.919 337 G HN 0.302 nan 8.290 nan 0.000 0.486 338 E N 1.734 121.934 120.200 0.000 0.000 2.481 338 E HA -0.050 4.300 4.350 0.000 0.000 0.263 338 E C 1.237 177.836 176.600 -0.001 0.000 0.992 338 E CA -0.099 56.300 56.400 -0.001 0.000 0.938 338 E CB 0.748 30.448 29.700 0.000 0.000 0.933 338 E HN 0.543 nan 8.360 nan 0.000 0.453 339 E N 2.053 122.251 120.200 -0.003 0.000 2.077 339 E HA -0.171 4.179 4.350 0.000 0.000 0.193 339 E C 1.755 178.354 176.600 -0.002 0.000 0.989 339 E CA 1.371 57.769 56.400 -0.003 0.000 0.800 339 E CB -0.213 29.485 29.700 -0.004 0.000 0.746 339 E HN 0.584 nan 8.360 nan 0.000 0.452 340 A N 1.101 123.920 122.820 -0.002 0.000 1.978 340 A HA -0.108 4.212 4.320 0.000 0.000 0.220 340 A C 2.327 179.910 177.584 -0.001 0.000 1.170 340 A CA 2.039 54.075 52.037 -0.002 0.000 0.636 340 A CB -0.387 18.613 19.000 -0.001 0.000 0.810 340 A HN 0.267 nan 8.150 nan 0.000 0.448 341 A N -0.151 122.668 122.820 -0.001 0.000 1.855 341 A HA 0.093 4.413 4.320 0.000 0.000 0.213 341 A C 2.065 179.649 177.584 -0.001 0.000 1.195 341 A CA 1.206 53.243 52.037 -0.000 0.000 0.610 341 A CB -0.520 18.481 19.000 0.001 0.000 0.837 341 A HN 0.433 nan 8.150 nan 0.000 0.444 342 I N -0.319 120.251 120.570 -0.000 0.000 2.226 342 I HA -0.252 3.918 4.170 0.000 0.000 0.245 342 I C 2.504 178.620 176.117 -0.002 0.000 1.100 342 I CA 1.079 62.379 61.300 -0.000 0.000 1.374 342 I CB -0.249 37.751 38.000 0.000 0.000 1.057 342 I HN 0.242 nan 8.210 nan 0.000 0.413 343 Q N 0.627 120.425 119.800 -0.002 0.000 2.230 343 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 343 Q C 2.311 178.309 176.000 -0.004 0.000 0.963 343 Q CA 1.475 57.276 55.803 -0.003 0.000 0.866 343 Q CB -0.837 27.899 28.738 -0.003 0.000 0.931 343 Q HN 0.568 nan 8.270 nan 0.000 0.452 344 G N 0.353 109.151 108.800 -0.003 0.000 2.402 344 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 344 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 344 G C 1.680 176.577 174.900 -0.005 0.000 1.162 344 G CA 0.759 45.857 45.100 -0.004 0.000 0.777 344 G HN 0.275 nan 8.290 nan 0.000 0.539 345 R N 0.034 120.532 120.500 -0.005 0.000 2.096 345 R HA -0.002 4.338 4.340 0.000 0.000 0.235 345 R C 2.647 178.942 176.300 -0.008 0.000 1.127 345 R CA 1.218 57.314 56.100 -0.006 0.000 0.968 345 R CB -0.727 29.570 30.300 -0.006 0.000 0.861 345 R HN 0.220 nan 8.270 nan 0.000 0.440 346 V N 0.621 120.531 119.914 -0.007 0.000 2.287 346 V HA -0.275 3.845 4.120 0.000 0.000 0.248 346 V C 2.330 178.419 176.094 -0.008 0.000 1.053 346 V CA 2.058 64.353 62.300 -0.008 0.000 1.027 346 V CB -0.961 30.859 31.823 -0.006 0.000 0.646 346 V HN 0.557 nan 8.190 nan 0.000 0.447 347 A N -1.011 121.804 122.820 -0.007 0.000 1.940 347 A HA -0.313 4.007 4.320 0.000 0.000 0.219 347 A C 2.172 179.752 177.584 -0.008 0.000 1.176 347 A CA 2.131 54.164 52.037 -0.007 0.000 0.631 347 A CB -0.488 18.509 19.000 -0.006 0.000 0.814 347 A HN 0.659 nan 8.150 nan 0.000 0.446 348 Q N -0.591 119.204 119.800 -0.008 0.000 2.020 348 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 348 Q C 2.080 178.072 176.000 -0.012 0.000 0.982 348 Q CA 1.742 57.539 55.803 -0.010 0.000 0.838 348 Q CB -0.344 28.388 28.738 -0.010 0.000 0.899 348 Q HN 0.772 nan 8.270 nan 0.000 0.423 349 I N 0.196 120.758 120.570 -0.014 0.000 2.252 349 I HA -0.256 3.914 4.170 0.000 0.000 0.245 349 I C 2.467 178.574 176.117 -0.017 0.000 1.102 349 I CA 0.851 62.140 61.300 -0.018 0.000 1.385 349 I CB -0.321 37.667 38.000 -0.020 0.000 1.064 349 I HN 0.113 nan 8.210 nan 0.000 0.414 350 R N 0.623 121.115 120.500 -0.014 0.000 2.096 350 R HA -0.243 4.097 4.340 0.000 0.000 0.240 350 R C 2.252 178.545 176.300 -0.011 0.000 1.139 350 R CA 1.696 57.788 56.100 -0.012 0.000 0.952 350 R CB -0.738 29.556 30.300 -0.010 0.000 0.854 350 R HN 0.540 nan 8.270 nan 0.000 0.436 351 Q N 0.948 120.742 119.800 -0.010 0.000 2.030 351 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 351 Q C 2.010 178.004 176.000 -0.010 0.000 0.986 351 Q CA 1.717 57.514 55.803 -0.009 0.000 0.843 351 Q CB -0.023 28.711 28.738 -0.008 0.000 0.904 351 Q HN 0.427 nan 8.270 nan 0.000 0.420 352 Q N -0.065 119.728 119.800 -0.012 0.000 2.248 352 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 352 Q C 1.959 177.950 176.000 -0.014 0.000 0.984 352 Q CA 1.286 57.080 55.803 -0.014 0.000 0.875 352 Q CB -0.163 28.564 28.738 -0.018 0.000 0.910 352 Q HN 0.510 nan 8.270 nan 0.000 0.433 353 I N 1.040 121.601 120.570 -0.015 0.000 2.614 353 I HA -0.236 3.934 4.170 0.000 0.000 0.258 353 I C 2.437 178.548 176.117 -0.010 0.000 1.189 353 I CA 0.898 62.189 61.300 -0.015 0.000 1.462 353 I CB -0.531 37.459 38.000 -0.017 0.000 1.092 353 I HN 0.316 nan 8.210 nan 0.000 0.442 354 E N 1.767 121.962 120.200 -0.008 0.000 2.209 354 E HA -0.299 4.051 4.350 0.000 0.000 0.196 354 E C 1.610 178.208 176.600 -0.003 0.000 0.993 354 E CA 1.461 57.858 56.400 -0.005 0.000 0.819 354 E CB -0.119 29.578 29.700 -0.004 0.000 0.745 354 E HN 0.484 nan 8.360 nan 0.000 0.477 355 E N 1.237 121.434 120.200 -0.004 0.000 2.048 355 E HA -0.127 4.223 4.350 0.000 0.000 0.202 355 E C 1.051 177.652 176.600 0.002 0.000 1.021 355 E CA 2.020 58.420 56.400 -0.001 0.000 0.825 355 E CB -0.447 29.252 29.700 -0.002 0.000 0.756 355 E HN 0.496 nan 8.360 nan 0.000 0.454 356 A N -0.515 122.307 122.820 0.003 0.000 2.687 356 A HA -0.269 4.051 4.320 0.000 0.000 0.299 356 A C 1.237 178.828 177.584 0.013 0.000 1.497 356 A CA 1.188 53.229 52.037 0.007 0.000 0.751 356 A CB -2.346 16.657 19.000 0.005 0.000 1.048 356 A HN 0.313 nan 8.150 nan 0.000 0.464 357 T N -1.221 113.343 114.554 0.016 0.000 3.043 357 T HA 0.345 4.695 4.350 0.000 0.000 0.263 357 T C 0.806 175.525 174.700 0.031 0.000 1.094 357 T CA 1.175 63.287 62.100 0.020 0.000 1.127 357 T CB 0.117 68.996 68.868 0.019 0.000 0.905 357 T HN 1.429 nan 8.240 nan 0.000 0.490 358 S N -0.156 115.569 115.700 0.042 0.000 2.537 358 S HA 0.301 4.771 4.470 0.000 0.000 0.270 358 S C -0.951 173.690 174.600 0.069 0.000 1.142 358 S CA -0.700 57.539 58.200 0.065 0.000 0.870 358 S CB 1.622 64.883 63.200 0.102 0.000 1.112 358 S HN 0.020 nan 8.310 nan 0.000 0.466 359 D N 1.349 121.794 120.400 0.074 0.000 2.371 359 D HA 0.056 4.696 4.640 0.000 0.000 0.221 359 D C 0.910 177.268 176.300 0.096 0.000 0.986 359 D CA 0.790 54.830 54.000 0.065 0.000 0.899 359 D CB -0.001 40.834 40.800 0.057 0.000 0.902 359 D HN 0.575 nan 8.370 nan 0.000 0.530 360 Y N 0.812 121.112 120.300 0.000 0.000 2.301 360 Y HA -0.012 4.538 4.550 0.000 0.000 0.295 360 Y C 1.238 177.134 175.900 -0.008 0.000 1.119 360 Y CA 1.128 59.227 58.100 -0.001 0.000 1.162 360 Y CB 0.202 38.663 38.460 0.002 0.000 1.046 360 Y HN -0.172 nan 8.280 nan 0.000 0.538 361 D N -0.531 119.905 120.400 0.060 0.000 2.149 361 D HA -0.072 4.568 4.640 0.000 0.000 0.201 361 D C 2.129 178.390 176.300 -0.065 0.000 0.972 361 D CA 0.928 54.916 54.000 -0.021 0.000 0.835 361 D CB -0.115 40.710 40.800 0.042 0.000 0.966 361 D HN 0.164 nan 8.370 nan 0.000 0.476 362 R N 0.560 121.039 120.500 -0.034 0.000 2.066 362 R HA -0.106 4.234 4.340 0.000 0.000 0.232 362 R C 2.077 178.340 176.300 -0.062 0.000 1.131 362 R CA 1.149 57.228 56.100 -0.036 0.000 0.955 362 R CB -0.037 30.256 30.300 -0.013 0.000 0.851 362 R HN 0.220 nan 8.270 nan 0.000 0.432 363 E N 0.361 120.513 120.200 -0.080 0.000 2.204 363 E HA -0.217 4.133 4.350 0.000 0.000 0.194 363 E C 1.650 178.160 176.600 -0.150 0.000 0.989 363 E CA 1.144 57.486 56.400 -0.096 0.000 0.824 363 E CB 0.207 29.858 29.700 -0.081 0.000 0.756 363 E HN 0.028 nan 8.360 nan 0.000 0.477 364 K N 0.212 120.469 120.400 -0.237 0.000 2.116 364 K HA 0.023 4.343 4.320 0.000 0.000 0.203 364 K C 2.071 178.578 176.600 -0.156 0.000 1.052 364 K CA 0.529 56.655 56.287 -0.268 0.000 0.952 364 K CB 0.040 32.279 32.500 -0.435 0.000 0.729 364 K HN 0.118 nan 8.250 nan 0.000 0.446 365 L N 0.188 121.340 121.223 -0.118 0.000 2.217 365 L HA -0.089 4.251 4.340 0.000 0.000 0.211 365 L C 2.351 179.186 176.870 -0.059 0.000 1.107 365 L CA 0.739 55.533 54.840 -0.077 0.000 0.783 365 L CB -0.220 41.804 42.059 -0.058 0.000 0.919 365 L HN 0.211 nan 8.230 nan 0.000 0.442 366 Q N 0.718 120.482 119.800 -0.060 0.000 2.079 366 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 366 Q C 1.974 177.951 176.000 -0.039 0.000 0.974 366 Q CA 1.553 57.330 55.803 -0.043 0.000 0.840 366 Q CB 0.025 28.740 28.738 -0.039 0.000 0.898 366 Q HN 0.406 nan 8.270 nan 0.000 0.430 367 E N -0.545 119.625 120.200 -0.051 0.000 2.209 367 E HA -0.196 4.154 4.350 0.000 0.000 0.196 367 E C 2.056 178.639 176.600 -0.027 0.000 0.993 367 E CA 0.849 57.227 56.400 -0.038 0.000 0.819 367 E CB 0.007 29.677 29.700 -0.050 0.000 0.745 367 E HN 0.245 nan 8.360 nan 0.000 0.477 368 R N -0.033 120.445 120.500 -0.037 0.000 2.075 368 R HA -0.058 4.282 4.340 0.000 0.000 0.226 368 R C 2.397 178.686 176.300 -0.018 0.000 1.114 368 R CA 0.838 56.922 56.100 -0.028 0.000 0.972 368 R CB -0.065 30.210 30.300 -0.041 0.000 0.869 368 R HN 0.036 nan 8.270 nan 0.000 0.437 369 V N 1.207 121.108 119.914 -0.021 0.000 2.332 369 V HA -0.284 3.836 4.120 0.000 0.000 0.248 369 V C 2.445 178.534 176.094 -0.009 0.000 1.055 369 V CA 2.022 64.313 62.300 -0.014 0.000 1.038 369 V CB -0.864 30.949 31.823 -0.016 0.000 0.651 369 V HN 0.407 nan 8.190 nan 0.000 0.450 370 A N 0.173 122.987 122.820 -0.009 0.000 1.851 370 A HA -0.246 4.074 4.320 0.000 0.000 0.216 370 A C 2.312 179.898 177.584 0.003 0.000 1.195 370 A CA 2.090 54.125 52.037 -0.004 0.000 0.622 370 A CB -0.542 18.455 19.000 -0.005 0.000 0.831 370 A HN 0.467 nan 8.150 nan 0.000 0.444 371 K N -0.948 119.458 120.400 0.009 0.000 2.063 371 K HA -0.157 4.163 4.320 0.000 0.000 0.208 371 K C 1.943 178.555 176.600 0.020 0.000 1.048 371 K CA 1.354 57.654 56.287 0.022 0.000 0.928 371 K CB -0.703 31.822 32.500 0.042 0.000 0.713 371 K HN 0.396 nan 8.250 nan 0.000 0.442 372 L N 0.778 122.009 121.223 0.013 0.000 2.007 372 L HA -0.041 4.299 4.340 0.000 0.000 0.205 372 L C 2.197 179.070 176.870 0.006 0.000 1.073 372 L CA 1.997 56.843 54.840 0.011 0.000 0.744 372 L CB -0.892 41.170 42.059 0.005 0.000 0.898 372 L HN 0.143 nan 8.230 nan 0.000 0.435 373 A N -1.457 121.364 122.820 0.001 0.000 2.132 373 A HA 0.207 4.527 4.320 0.000 0.000 0.213 373 A C 2.156 179.739 177.584 -0.002 0.000 1.154 373 A CA 0.797 52.833 52.037 -0.001 0.000 0.753 373 A CB -0.972 18.026 19.000 -0.003 0.000 0.826 373 A HN 0.494 nan 8.150 nan 0.000 0.469 374 G N -0.401 108.398 108.800 -0.000 0.000 2.403 374 G HA2 0.368 4.328 3.960 0.000 0.000 0.216 374 G HA3 0.368 4.328 3.960 0.000 0.000 0.216 374 G C 1.116 176.015 174.900 -0.002 0.000 1.154 374 G CA 0.681 45.780 45.100 -0.001 0.000 0.784 374 G HN 1.656 nan 8.290 nan 0.000 0.538 375 G N -1.766 107.034 108.800 -0.001 0.000 2.782 375 G HA2 0.033 3.993 3.960 0.000 0.000 0.228 375 G HA3 0.033 3.993 3.960 0.000 0.000 0.228 375 G C -0.726 174.169 174.900 -0.008 0.000 1.372 375 G CA -0.343 44.754 45.100 -0.004 0.000 0.862 375 G HN 0.993 nan 8.290 nan 0.000 0.547 376 V N 0.508 120.414 119.914 -0.013 0.000 2.531 376 V HA 0.729 4.849 4.120 0.000 0.000 0.301 376 V C 0.751 176.832 176.094 -0.021 0.000 1.034 376 V CA -0.057 62.231 62.300 -0.020 0.000 0.865 376 V CB 1.378 33.185 31.823 -0.027 0.000 0.995 376 V HN 2.050 nan 8.190 nan 0.000 0.424 377 A N 4.741 127.547 122.820 -0.023 0.000 2.276 377 A HA 0.719 5.039 4.320 0.000 0.000 0.300 377 A C -0.158 177.410 177.584 -0.027 0.000 1.235 377 A CA -0.384 51.640 52.037 -0.022 0.000 0.867 377 A CB 0.862 19.851 19.000 -0.020 0.000 1.137 377 A HN 1.399 nan 8.150 nan 0.000 0.527 378 V N 2.124 122.023 119.914 -0.025 0.000 2.435 378 V HA 0.719 4.839 4.120 0.000 0.000 0.290 378 V C -0.314 175.765 176.094 -0.025 0.000 1.030 378 V CA -0.674 61.609 62.300 -0.027 0.000 0.881 378 V CB 0.968 32.775 31.823 -0.028 0.000 0.983 378 V HN 0.630 nan 8.190 nan 0.000 0.445 379 I N 5.124 125.678 120.570 -0.027 0.000 2.336 379 I HA 0.463 4.633 4.170 0.000 0.000 0.292 379 I C 0.233 176.337 176.117 -0.022 0.000 0.991 379 I CA -0.484 60.802 61.300 -0.023 0.000 1.227 379 I CB 1.527 39.512 38.000 -0.025 0.000 1.366 379 I HN 0.637 nan 8.210 nan 0.000 0.466 380 K N 5.985 126.374 120.400 -0.019 0.000 2.263 380 K HA 0.445 4.765 4.320 0.000 0.000 0.272 380 K C -0.926 175.664 176.600 -0.015 0.000 1.033 380 K CA -0.667 55.609 56.287 -0.018 0.000 0.884 380 K CB 2.156 34.646 32.500 -0.016 0.000 1.107 380 K HN 0.302 nan 8.250 nan 0.000 0.460 381 V N 2.921 122.826 119.914 -0.015 0.000 2.408 381 V HA 0.186 4.306 4.120 0.000 0.000 0.267 381 V C 0.772 176.859 176.094 -0.011 0.000 1.047 381 V CA -0.498 61.794 62.300 -0.013 0.000 0.937 381 V CB 0.995 32.810 31.823 -0.013 0.000 0.999 381 V HN 0.892 nan 8.190 nan 0.000 0.472 382 G N 3.536 112.330 108.800 -0.010 0.000 2.400 382 G HA2 0.754 4.714 3.960 0.000 0.000 0.301 382 G HA3 0.754 4.714 3.960 0.000 0.000 0.301 382 G C -0.381 174.514 174.900 -0.008 0.000 1.154 382 G CA 0.260 45.354 45.100 -0.009 0.000 0.852 382 G HN 1.198 nan 8.290 nan 0.000 0.511 383 A N -0.068 122.748 122.820 -0.007 0.000 2.586 383 A HA 0.797 5.117 4.320 0.000 0.000 0.290 383 A C 0.705 178.285 177.584 -0.006 0.000 1.086 383 A CA 0.355 52.388 52.037 -0.007 0.000 0.665 383 A CB 0.540 19.536 19.000 -0.006 0.000 1.279 383 A HN 1.721 nan 8.150 nan 0.000 0.423 384 A N -0.345 122.472 122.820 -0.006 0.000 1.855 384 A HA 0.429 4.749 4.320 0.000 0.000 0.213 384 A C 1.408 178.989 177.584 -0.005 0.000 1.195 384 A CA 2.286 54.320 52.037 -0.005 0.000 0.610 384 A CB -0.653 18.345 19.000 -0.005 0.000 0.837 384 A HN 1.841 nan 8.150 nan 0.000 0.444 385 T N -2.269 112.282 114.554 -0.005 0.000 2.940 385 T HA 0.358 4.708 4.350 0.000 0.000 0.288 385 T C 0.733 175.430 174.700 -0.005 0.000 1.033 385 T CA 0.004 62.101 62.100 -0.005 0.000 1.033 385 T CB 1.625 70.490 68.868 -0.004 0.000 1.079 385 T HN 0.382 nan 8.240 nan 0.000 0.496 386 E N 1.153 121.350 120.200 -0.005 0.000 2.110 386 E HA -0.102 4.248 4.350 0.000 0.000 0.193 386 E C 1.911 178.509 176.600 -0.005 0.000 0.988 386 E CA 1.283 57.680 56.400 -0.005 0.000 0.804 386 E CB -0.048 29.649 29.700 -0.005 0.000 0.745 386 E HN 0.576 nan 8.360 nan 0.000 0.458 387 V N 0.955 120.866 119.914 -0.004 0.000 2.261 387 V HA -0.251 3.869 4.120 0.000 0.000 0.246 387 V C 2.348 178.439 176.094 -0.004 0.000 1.047 387 V CA 2.150 64.447 62.300 -0.004 0.000 1.015 387 V CB -0.655 31.166 31.823 -0.003 0.000 0.642 387 V HN 0.315 nan 8.190 nan 0.000 0.446 388 E N -0.500 119.697 120.200 -0.004 0.000 2.097 388 E HA -0.275 4.075 4.350 0.000 0.000 0.196 388 E C 2.267 178.864 176.600 -0.005 0.000 1.000 388 E CA 1.750 58.147 56.400 -0.005 0.000 0.804 388 E CB -0.135 29.562 29.700 -0.005 0.000 0.740 388 E HN 0.438 nan 8.360 nan 0.000 0.454 389 M N 0.677 120.274 119.600 -0.006 0.000 2.126 389 M HA -0.213 4.267 4.480 0.000 0.000 0.259 389 M C 1.932 178.228 176.300 -0.006 0.000 1.073 389 M CA 1.784 57.081 55.300 -0.006 0.000 1.103 389 M CB -0.342 32.254 32.600 -0.007 0.000 1.284 389 M HN -0.067 nan 8.290 nan 0.000 0.420 390 K N -0.422 119.974 120.400 -0.006 0.000 2.515 390 K HA -0.129 4.191 4.320 0.000 0.000 0.196 390 K C 1.812 178.410 176.600 -0.004 0.000 1.038 390 K CA 0.453 56.737 56.287 -0.005 0.000 0.967 390 K CB 0.038 32.535 32.500 -0.005 0.000 0.780 390 K HN 0.340 nan 8.250 nan 0.000 0.483 391 E N 1.482 121.680 120.200 -0.003 0.000 2.057 391 E HA -0.108 4.242 4.350 0.000 0.000 0.190 391 E C 1.765 178.364 176.600 -0.003 0.000 0.969 391 E CA 0.988 57.387 56.400 -0.002 0.000 0.812 391 E CB 0.215 29.913 29.700 -0.003 0.000 0.777 391 E HN 0.097 nan 8.360 nan 0.000 0.455 392 K N 1.089 121.486 120.400 -0.004 0.000 2.032 392 K HA -0.176 4.144 4.320 0.000 0.000 0.209 392 K C 2.290 178.887 176.600 -0.005 0.000 1.048 392 K CA 1.449 57.733 56.287 -0.005 0.000 0.927 392 K CB -0.103 32.394 32.500 -0.006 0.000 0.712 392 K HN -0.088 nan 8.250 nan 0.000 0.441 393 K N 0.114 120.509 120.400 -0.007 0.000 2.127 393 K HA -0.198 4.122 4.320 0.000 0.000 0.208 393 K C 1.873 178.469 176.600 -0.007 0.000 1.047 393 K CA 1.490 57.772 56.287 -0.009 0.000 0.927 393 K CB -0.148 32.347 32.500 -0.010 0.000 0.716 393 K HN 0.249 nan 8.250 nan 0.000 0.450 394 A N 0.961 123.780 122.820 -0.002 0.000 1.929 394 A HA -0.108 4.212 4.320 0.000 0.000 0.216 394 A C 2.076 179.666 177.584 0.009 0.000 1.176 394 A CA 1.156 53.195 52.037 0.004 0.000 0.628 394 A CB -0.307 18.697 19.000 0.006 0.000 0.816 394 A HN 0.299 nan 8.150 nan 0.000 0.444 395 R N -0.725 119.779 120.500 0.006 0.000 2.115 395 R HA -0.016 4.324 4.340 0.000 0.000 0.226 395 R C 1.961 178.264 176.300 0.006 0.000 1.100 395 R CA 1.130 57.235 56.100 0.008 0.000 0.980 395 R CB -0.330 29.972 30.300 0.003 0.000 0.875 395 R HN 0.384 nan 8.270 nan 0.000 0.445 396 V N 1.047 120.960 119.914 -0.002 0.000 2.295 396 V HA -0.252 3.868 4.120 0.000 0.000 0.246 396 V C 1.884 177.968 176.094 -0.017 0.000 1.049 396 V CA 1.889 64.183 62.300 -0.009 0.000 1.024 396 V CB -0.385 31.430 31.823 -0.015 0.000 0.648 396 V HN 0.336 nan 8.190 nan 0.000 0.447 397 E N -0.265 119.924 120.200 -0.019 0.000 2.110 397 E HA -0.226 4.124 4.350 0.000 0.000 0.193 397 E C 2.018 178.621 176.600 0.005 0.000 0.988 397 E CA 1.358 57.733 56.400 -0.040 0.000 0.804 397 E CB -0.150 29.531 29.700 -0.031 0.000 0.745 397 E HN 0.589 nan 8.360 nan 0.000 0.458 398 D N 0.147 120.578 120.400 0.051 0.000 2.084 398 D HA -0.153 4.487 4.640 0.000 0.000 0.194 398 D C 1.920 178.273 176.300 0.088 0.000 0.990 398 D CA 1.396 55.453 54.000 0.095 0.000 0.826 398 D CB -0.227 40.606 40.800 0.054 0.000 0.971 398 D HN 0.168 nan 8.370 nan 0.000 0.453 399 A N 0.973 123.818 122.820 0.042 0.000 1.858 399 A HA -0.155 4.165 4.320 0.000 0.000 0.216 399 A C 2.349 179.954 177.584 0.034 0.000 1.190 399 A CA 1.152 53.208 52.037 0.032 0.000 0.617 399 A CB -1.036 17.972 19.000 0.013 0.000 0.827 399 A HN 0.249 nan 8.150 nan 0.000 0.443 400 L N -1.076 120.150 121.223 0.004 0.000 2.034 400 L HA -0.314 4.026 4.340 0.000 0.000 0.217 400 L C 2.622 179.496 176.870 0.007 0.000 1.077 400 L CA 2.392 57.217 54.840 -0.025 0.000 0.769 400 L CB -0.472 41.537 42.059 -0.083 0.000 0.890 400 L HN 0.532 nan 8.230 nan 0.000 0.435 401 H N -0.600 118.467 119.070 -0.004 0.000 2.265 401 H HA -0.155 4.401 4.556 0.000 0.000 0.295 401 H C 2.142 177.470 175.328 0.000 0.000 1.084 401 H CA 1.731 57.778 56.048 -0.002 0.000 1.261 401 H CB -0.490 29.270 29.762 -0.004 0.000 1.360 401 H HN 0.534 nan 8.280 nan 0.000 0.487 402 A N -0.147 122.759 122.820 0.143 0.000 2.015 402 A HA -0.128 4.192 4.320 0.000 0.000 0.219 402 A C 2.569 180.185 177.584 0.054 0.000 1.163 402 A CA 1.928 54.009 52.037 0.072 0.000 0.646 402 A CB -0.604 18.424 19.000 0.047 0.000 0.806 402 A HN 0.491 nan 8.150 nan 0.000 0.448 403 T N -0.653 113.931 114.554 0.049 0.000 2.851 403 T HA -0.066 4.284 4.350 0.000 0.000 0.262 403 T C 2.041 176.759 174.700 0.031 0.000 1.043 403 T CA 1.143 63.262 62.100 0.031 0.000 1.140 403 T CB -0.189 68.690 68.868 0.018 0.000 0.872 403 T HN 0.475 nan 8.240 nan 0.000 0.446 404 R N 0.930 121.454 120.500 0.040 0.000 2.096 404 R HA 0.031 4.371 4.340 0.000 0.000 0.235 404 R C 2.708 179.035 176.300 0.045 0.000 1.127 404 R CA 1.279 57.402 56.100 0.039 0.000 0.968 404 R CB -0.365 29.962 30.300 0.046 0.000 0.861 404 R HN 0.384 nan 8.270 nan 0.000 0.440 405 A N 0.648 123.501 122.820 0.055 0.000 1.970 405 A HA 0.033 4.353 4.320 0.000 0.000 0.216 405 A C 2.257 179.861 177.584 0.033 0.000 1.170 405 A CA 1.239 53.303 52.037 0.045 0.000 0.645 405 A CB -0.311 18.716 19.000 0.044 0.000 0.816 405 A HN 0.365 nan 8.150 nan 0.000 0.447 406 A N -0.365 122.473 122.820 0.030 0.000 1.930 406 A HA 0.048 4.368 4.320 0.000 0.000 0.217 406 A C 2.183 179.780 177.584 0.021 0.000 1.175 406 A CA 1.644 53.695 52.037 0.023 0.000 0.627 406 A CB -0.810 18.202 19.000 0.021 0.000 0.815 406 A HN 0.330 nan 8.150 nan 0.000 0.443 407 V N 0.164 120.090 119.914 0.021 0.000 2.261 407 V HA -0.291 3.829 4.120 0.000 0.000 0.246 407 V C 2.422 178.527 176.094 0.018 0.000 1.047 407 V CA 2.358 64.669 62.300 0.018 0.000 1.015 407 V CB -0.923 30.910 31.823 0.016 0.000 0.642 407 V HN 0.636 nan 8.190 nan 0.000 0.446 408 E N -0.112 120.101 120.200 0.022 0.000 2.058 408 E HA -0.210 4.140 4.350 0.000 0.000 0.194 408 E C 1.691 178.303 176.600 0.020 0.000 0.997 408 E CA 1.659 58.072 56.400 0.022 0.000 0.801 408 E CB -0.030 29.686 29.700 0.026 0.000 0.746 408 E HN 0.706 nan 8.360 nan 0.000 0.450 409 E N -1.028 119.184 120.200 0.020 0.000 2.676 409 E HA 0.248 4.598 4.350 0.000 0.000 0.225 409 E C 0.281 176.892 176.600 0.018 0.000 0.944 409 E CA 0.148 56.559 56.400 0.019 0.000 1.156 409 E CB 1.709 31.421 29.700 0.020 0.000 1.117 409 E HN 0.218 nan 8.360 nan 0.000 0.523 410 G N 1.489 110.300 108.800 0.018 0.000 2.728 410 G HA2 -0.193 3.767 3.960 0.000 0.000 0.294 410 G HA3 -0.193 3.767 3.960 0.000 0.000 0.294 410 G C -0.274 174.637 174.900 0.018 0.000 1.342 410 G CA -0.477 44.634 45.100 0.017 0.000 0.866 410 G HN 0.474 nan 8.290 nan 0.000 0.534 411 V N -2.258 117.667 119.914 0.017 0.000 2.919 411 V HA 1.001 5.121 4.120 0.000 0.000 0.316 411 V C 0.724 176.830 176.094 0.019 0.000 1.077 411 V CA 0.277 62.587 62.300 0.017 0.000 0.977 411 V CB 1.297 33.130 31.823 0.015 0.000 1.039 411 V HN 2.541 nan 8.190 nan 0.000 0.441 412 V N -1.054 118.871 119.914 0.019 0.000 3.181 412 V HA 0.987 5.107 4.120 0.000 0.000 0.307 412 V C 0.316 176.423 176.094 0.022 0.000 1.310 412 V CA -0.789 61.524 62.300 0.022 0.000 1.067 412 V CB 1.111 32.949 31.823 0.024 0.000 1.081 412 V HN 2.177 nan 8.190 nan 0.000 0.453 413 A N 0.307 123.143 122.820 0.027 0.000 2.548 413 A HA 0.522 4.842 4.320 0.000 0.000 0.247 413 A C 1.303 178.899 177.584 0.020 0.000 1.067 413 A CA 0.555 52.608 52.037 0.026 0.000 0.757 413 A CB -0.133 18.890 19.000 0.039 0.000 0.996 413 A HN 2.128 nan 8.150 nan 0.000 0.504 414 G N 1.680 110.487 108.800 0.010 0.000 3.042 414 G HA2 0.287 4.247 3.960 0.000 0.000 0.212 414 G HA3 0.287 4.247 3.960 0.000 0.000 0.212 414 G C 0.850 175.755 174.900 0.007 0.000 1.166 414 G CA 0.713 45.817 45.100 0.007 0.000 0.767 414 G HN 1.127 nan 8.290 nan 0.000 0.546 415 G N -0.530 108.278 108.800 0.014 0.000 3.314 415 G HA2 0.408 4.368 3.960 0.000 0.000 0.238 415 G HA3 0.408 4.368 3.960 0.000 0.000 0.238 415 G C 1.221 176.143 174.900 0.037 0.000 1.184 415 G CA 0.281 45.392 45.100 0.018 0.000 0.806 415 G HN 1.111 nan 8.290 nan 0.000 0.536 416 G N -0.679 108.140 108.800 0.032 0.000 2.299 416 G HA2 -0.393 3.567 3.960 0.000 0.000 0.237 416 G HA3 -0.393 3.567 3.960 0.000 0.000 0.237 416 G C 1.483 176.409 174.900 0.043 0.000 1.027 416 G CA 0.605 45.727 45.100 0.038 0.000 0.619 416 G HN 0.631 nan 8.290 nan 0.000 0.513 417 V N 1.550 121.494 119.914 0.050 0.000 2.252 417 V HA -0.186 3.934 4.120 0.000 0.000 0.255 417 V C 3.380 179.506 176.094 0.052 0.000 1.071 417 V CA 3.579 65.914 62.300 0.059 0.000 1.050 417 V CB -1.573 30.285 31.823 0.058 0.000 0.654 417 V HN 1.357 nan 8.190 nan 0.000 0.448 418 A N -0.233 122.613 122.820 0.043 0.000 1.892 418 A HA -0.198 4.122 4.320 0.000 0.000 0.218 418 A C 2.228 179.833 177.584 0.036 0.000 1.188 418 A CA 2.162 54.222 52.037 0.039 0.000 0.631 418 A CB -0.591 18.428 19.000 0.032 0.000 0.822 418 A HN 0.419 nan 8.150 nan 0.000 0.447 419 L N -0.435 120.808 121.223 0.034 0.000 2.017 419 L HA -0.139 4.201 4.340 0.000 0.000 0.208 419 L C 2.568 179.457 176.870 0.032 0.000 1.073 419 L CA 1.464 56.322 54.840 0.030 0.000 0.745 419 L CB -1.115 40.961 42.059 0.028 0.000 0.894 419 L HN 0.358 nan 8.230 nan 0.000 0.432 420 I N -0.168 120.425 120.570 0.038 0.000 2.248 420 I HA -0.339 3.831 4.170 0.000 0.000 0.248 420 I C 2.745 178.886 176.117 0.040 0.000 1.107 420 I CA 1.247 62.571 61.300 0.040 0.000 1.373 420 I CB -0.457 37.572 38.000 0.050 0.000 1.055 420 I HN 0.329 nan 8.210 nan 0.000 0.418 421 R N 1.098 121.625 120.500 0.046 0.000 2.061 421 R HA -0.143 4.197 4.340 0.000 0.000 0.230 421 R C 2.362 178.681 176.300 0.032 0.000 1.140 421 R CA 2.328 58.456 56.100 0.045 0.000 0.940 421 R CB -0.700 29.631 30.300 0.052 0.000 0.839 421 R HN 0.285 nan 8.270 nan 0.000 0.429 422 V N -0.819 119.112 119.914 0.029 0.000 2.469 422 V HA -0.136 3.984 4.120 0.000 0.000 0.251 422 V C 2.155 178.260 176.094 0.019 0.000 1.064 422 V CA 1.879 64.192 62.300 0.022 0.000 1.066 422 V CB -1.265 30.570 31.823 0.020 0.000 0.667 422 V HN 0.424 nan 8.190 nan 0.000 0.461 423 A N 1.502 124.334 122.820 0.020 0.000 1.873 423 A HA -0.157 4.163 4.320 0.000 0.000 0.215 423 A C 2.627 180.220 177.584 0.015 0.000 1.186 423 A CA 2.574 54.621 52.037 0.017 0.000 0.616 423 A CB -1.131 17.880 19.000 0.018 0.000 0.823 423 A HN 1.026 nan 8.150 nan 0.000 0.442 424 S N -0.463 115.248 115.700 0.018 0.000 2.474 424 S HA -0.095 4.375 4.470 0.000 0.000 0.235 424 S C 1.786 176.393 174.600 0.011 0.000 0.997 424 S CA 1.211 59.420 58.200 0.014 0.000 0.949 424 S CB -0.266 62.945 63.200 0.017 0.000 0.766 424 S HN 0.545 nan 8.310 nan 0.000 0.517 425 K N 1.219 121.627 120.400 0.013 0.000 1.984 425 K HA 0.035 4.355 4.320 0.000 0.000 0.209 425 K C 1.049 177.654 176.600 0.007 0.000 1.046 425 K CA 1.295 57.588 56.287 0.010 0.000 0.934 425 K CB -0.581 31.926 32.500 0.012 0.000 0.717 425 K HN 0.526 nan 8.250 nan 0.000 0.438 426 L N -0.149 121.079 121.223 0.008 0.000 2.873 426 L HA 0.304 4.644 4.340 0.000 0.000 0.236 426 L C 0.880 177.753 176.870 0.005 0.000 1.375 426 L CA -0.184 54.659 54.840 0.006 0.000 1.239 426 L CB 0.199 42.261 42.059 0.006 0.000 1.603 426 L HN -0.096 nan 8.230 nan 0.000 0.430 427 A N -1.299 121.524 122.820 0.005 0.000 2.415 427 A HA 0.181 4.501 4.320 0.000 0.000 0.248 427 A C 1.147 178.733 177.584 0.002 0.000 1.299 427 A CA -0.004 52.035 52.037 0.004 0.000 0.899 427 A CB -0.139 18.863 19.000 0.004 0.000 0.997 427 A HN 0.415 nan 8.150 nan 0.000 0.506 428 D N -0.955 119.446 120.400 0.002 0.000 2.423 428 D HA 0.103 4.743 4.640 0.000 0.000 0.208 428 D C 0.405 176.706 176.300 0.001 0.000 1.068 428 D CA -0.159 53.842 54.000 0.001 0.000 0.860 428 D CB 0.011 40.811 40.800 0.001 0.000 0.992 428 D HN 0.300 nan 8.370 nan 0.000 0.504 429 L N 2.296 123.520 121.223 0.002 0.000 2.653 429 L HA -0.096 4.244 4.340 0.000 0.000 0.288 429 L C 0.428 177.299 176.870 0.001 0.000 1.243 429 L CA 0.914 55.755 54.840 0.002 0.000 0.906 429 L CB 0.035 42.095 42.059 0.002 0.000 1.154 429 L HN -0.115 nan 8.230 nan 0.000 0.498 430 R N 3.107 123.608 120.500 0.001 0.000 2.912 430 R HA 0.749 5.089 4.340 0.000 0.000 0.262 430 R C -0.029 176.272 176.300 0.001 0.000 1.057 430 R CA -0.299 55.802 56.100 0.001 0.000 0.981 430 R CB 1.416 31.717 30.300 0.001 0.000 1.201 430 R HN 0.772 nan 8.270 nan 0.000 0.484 431 G N -0.054 108.746 108.800 0.001 0.000 3.122 431 G HA2 0.301 4.261 3.960 0.000 0.000 0.180 431 G HA3 0.301 4.261 3.960 0.000 0.000 0.180 431 G C -0.181 174.720 174.900 0.001 0.000 1.279 431 G CA -0.103 44.997 45.100 0.001 0.000 0.987 431 G HN 0.353 nan 8.290 nan 0.000 0.589 432 Q N -0.593 119.207 119.800 0.001 0.000 2.499 432 Q HA 0.164 4.504 4.340 0.000 0.000 0.213 432 Q C 1.101 177.101 176.000 0.001 0.000 0.929 432 Q CA 0.013 55.816 55.803 0.001 0.000 0.904 432 Q CB -0.115 28.623 28.738 0.000 0.000 1.052 432 Q HN 0.530 nan 8.270 nan 0.000 0.589 433 N N 1.536 120.237 118.700 0.001 0.000 2.483 433 N HA -0.082 4.658 4.740 0.000 0.000 0.264 433 N C 0.651 176.162 175.510 0.001 0.000 1.197 433 N CA -0.063 52.988 53.050 0.001 0.000 0.927 433 N CB 0.595 39.083 38.487 0.002 0.000 1.065 433 N HN 0.261 nan 8.380 nan 0.000 0.461 434 E N 2.527 122.728 120.200 0.001 0.000 2.187 434 E HA -0.296 4.054 4.350 0.000 0.000 0.199 434 E C 0.436 177.037 176.600 0.002 0.000 1.004 434 E CA 1.696 58.096 56.400 0.001 0.000 0.813 434 E CB 0.165 29.865 29.700 0.001 0.000 0.736 434 E HN 0.599 nan 8.360 nan 0.000 0.468 435 D N -0.053 120.348 120.400 0.002 0.000 2.219 435 D HA -0.119 4.521 4.640 0.000 0.000 0.205 435 D C 1.742 178.043 176.300 0.003 0.000 0.970 435 D CA 0.824 54.826 54.000 0.002 0.000 0.851 435 D CB -0.063 40.739 40.800 0.003 0.000 0.943 435 D HN 0.403 nan 8.370 nan 0.000 0.488 436 Q N -0.047 119.754 119.800 0.002 0.000 2.187 436 Q HA -0.047 4.294 4.340 0.000 0.000 0.199 436 Q C 1.721 177.722 176.000 0.002 0.000 0.957 436 Q CA 0.418 56.222 55.803 0.002 0.000 0.857 436 Q CB 0.179 28.918 28.738 0.002 0.000 0.929 436 Q HN 0.168 nan 8.270 nan 0.000 0.453 437 N N 0.192 118.894 118.700 0.002 0.000 2.025 437 N HA -0.157 4.583 4.740 0.000 0.000 0.194 437 N C 1.882 177.393 175.510 0.003 0.000 1.044 437 N CA 1.362 54.413 53.050 0.002 0.000 0.851 437 N CB -0.624 37.864 38.487 0.002 0.000 1.036 437 N HN 0.028 nan 8.380 nan 0.000 0.422 438 V N 1.033 120.948 119.914 0.003 0.000 2.278 438 V HA -0.250 3.870 4.120 0.000 0.000 0.251 438 V C 2.445 178.542 176.094 0.004 0.000 1.062 438 V CA 2.148 64.450 62.300 0.003 0.000 1.038 438 V CB -1.480 30.345 31.823 0.003 0.000 0.646 438 V HN 0.406 nan 8.190 nan 0.000 0.447 439 G N 0.155 108.957 108.800 0.004 0.000 2.491 439 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 439 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 439 G C 1.536 176.439 174.900 0.004 0.000 1.180 439 G CA 1.430 46.532 45.100 0.004 0.000 0.774 439 G HN 0.524 nan 8.290 nan 0.000 0.562 440 I N 0.469 121.041 120.570 0.003 0.000 2.179 440 I HA -0.161 4.009 4.170 0.000 0.000 0.242 440 I C 2.823 178.943 176.117 0.004 0.000 1.088 440 I CA 1.414 62.717 61.300 0.003 0.000 1.357 440 I CB -0.216 37.785 38.000 0.003 0.000 1.051 440 I HN 0.085 nan 8.210 nan 0.000 0.409 441 K N 0.499 120.902 120.400 0.004 0.000 2.009 441 K HA -0.159 4.161 4.320 0.000 0.000 0.210 441 K C 2.183 178.787 176.600 0.006 0.000 1.049 441 K CA 1.549 57.839 56.287 0.005 0.000 0.929 441 K CB -0.498 32.004 32.500 0.004 0.000 0.714 441 K HN 0.103 nan 8.250 nan 0.000 0.440 442 V N 1.546 121.464 119.914 0.006 0.000 2.250 442 V HA -0.360 3.760 4.120 0.000 0.000 0.253 442 V C 2.395 178.494 176.094 0.008 0.000 1.065 442 V CA 2.307 64.611 62.300 0.007 0.000 1.039 442 V CB -0.732 31.095 31.823 0.007 0.000 0.647 442 V HN 0.461 nan 8.190 nan 0.000 0.446 443 A N -1.096 121.729 122.820 0.008 0.000 1.898 443 A HA -0.117 4.203 4.320 0.000 0.000 0.216 443 A C 2.212 179.802 177.584 0.010 0.000 1.181 443 A CA 1.725 53.768 52.037 0.009 0.000 0.620 443 A CB -0.469 18.535 19.000 0.007 0.000 0.819 443 A HN 0.490 nan 8.150 nan 0.000 0.442 444 L N -0.907 120.322 121.223 0.009 0.000 1.994 444 L HA -0.194 4.146 4.340 0.000 0.000 0.208 444 L C 2.856 179.733 176.870 0.011 0.000 1.071 444 L CA 1.953 56.799 54.840 0.010 0.000 0.745 444 L CB -0.443 41.621 42.059 0.008 0.000 0.892 444 L HN 0.496 nan 8.230 nan 0.000 0.431 445 R N 0.270 120.776 120.500 0.010 0.000 2.189 445 R HA -0.138 4.202 4.340 0.000 0.000 0.223 445 R C 2.097 178.404 176.300 0.012 0.000 1.092 445 R CA 1.111 57.217 56.100 0.010 0.000 0.989 445 R CB -0.108 30.196 30.300 0.008 0.000 0.876 445 R HN 0.351 nan 8.270 nan 0.000 0.457 446 A N 0.866 123.694 122.820 0.012 0.000 2.015 446 A HA -0.094 4.226 4.320 0.000 0.000 0.219 446 A C 2.035 179.629 177.584 0.017 0.000 1.163 446 A CA 1.100 53.145 52.037 0.014 0.000 0.646 446 A CB -0.297 18.712 19.000 0.015 0.000 0.806 446 A HN 0.362 nan 8.150 nan 0.000 0.448 447 M N -0.415 119.196 119.600 0.017 0.000 2.557 447 M HA -0.076 4.404 4.480 0.000 0.000 0.259 447 M C 1.172 177.486 176.300 0.022 0.000 1.086 447 M CA 0.900 56.212 55.300 0.020 0.000 1.096 447 M CB -0.249 32.363 32.600 0.019 0.000 1.424 447 M HN 0.445 nan 8.290 nan 0.000 0.488 448 E N 0.483 120.696 120.200 0.020 0.000 2.478 448 E HA 0.056 4.407 4.350 0.000 0.000 0.194 448 E C 1.996 178.609 176.600 0.022 0.000 1.045 448 E CA 0.339 56.752 56.400 0.022 0.000 0.868 448 E CB 0.086 29.797 29.700 0.018 0.000 0.885 448 E HN 0.477 nan 8.360 nan 0.000 0.505 449 A N 2.660 125.492 122.820 0.020 0.000 1.851 449 A HA -0.124 4.196 4.320 0.000 0.000 0.216 449 A C -0.262 177.335 177.584 0.021 0.000 1.195 449 A CA 1.225 53.274 52.037 0.019 0.000 0.622 449 A CB -1.481 17.530 19.000 0.017 0.000 0.831 449 A HN 0.115 nan 8.150 nan 0.000 0.444 450 P HA -0.182 nan 4.420 nan 0.000 0.214 450 P C 1.788 179.107 177.300 0.032 0.000 1.163 450 P CA 1.234 64.349 63.100 0.025 0.000 0.889 450 P CB -0.131 31.584 31.700 0.025 0.000 0.790 451 L N -0.573 120.673 121.223 0.038 0.000 1.989 451 L HA -0.186 4.154 4.340 0.000 0.000 0.211 451 L C 2.459 179.355 176.870 0.044 0.000 1.071 451 L CA 1.977 56.848 54.840 0.052 0.000 0.749 451 L CB -0.763 41.331 42.059 0.060 0.000 0.890 451 L HN -0.265 nan 8.230 nan 0.000 0.431 452 R N -1.067 119.451 120.500 0.030 0.000 2.117 452 R HA -0.242 4.098 4.340 0.000 0.000 0.243 452 R C 2.371 178.684 176.300 0.021 0.000 1.143 452 R CA 1.825 57.937 56.100 0.019 0.000 0.968 452 R CB -0.352 29.956 30.300 0.013 0.000 0.863 452 R HN 0.465 nan 8.270 nan 0.000 0.444 453 Q N 0.493 120.307 119.800 0.024 0.000 2.046 453 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 453 Q C 1.847 177.864 176.000 0.028 0.000 0.975 453 Q CA 1.486 57.302 55.803 0.022 0.000 0.836 453 Q CB -0.059 28.690 28.738 0.018 0.000 0.896 453 Q HN 0.255 nan 8.270 nan 0.000 0.428 454 I N -0.117 120.475 120.570 0.037 0.000 2.113 454 I HA -0.299 3.871 4.170 0.000 0.000 0.242 454 I C 2.158 178.313 176.117 0.063 0.000 1.064 454 I CA 1.298 62.626 61.300 0.046 0.000 1.320 454 I CB -1.121 36.912 38.000 0.055 0.000 1.028 454 I HN 0.119 nan 8.210 nan 0.000 0.406 455 V N 0.802 120.762 119.914 0.077 0.000 2.332 455 V HA -0.269 3.851 4.120 0.000 0.000 0.248 455 V C 2.527 178.648 176.094 0.045 0.000 1.055 455 V CA 1.647 63.996 62.300 0.082 0.000 1.038 455 V CB -0.605 31.231 31.823 0.021 0.000 0.651 455 V HN 0.322 nan 8.190 nan 0.000 0.450 456 L N 0.670 121.910 121.223 0.028 0.000 2.027 456 L HA -0.134 4.206 4.340 0.000 0.000 0.206 456 L C 2.247 179.129 176.870 0.020 0.000 1.074 456 L CA 1.920 56.771 54.840 0.018 0.000 0.745 456 L CB -0.852 41.215 42.059 0.013 0.000 0.898 456 L HN 0.307 nan 8.230 nan 0.000 0.433 457 N N -0.745 117.968 118.700 0.022 0.000 2.137 457 N HA -0.222 4.518 4.740 0.000 0.000 0.190 457 N C 1.764 177.286 175.510 0.020 0.000 1.017 457 N CA 1.836 54.897 53.050 0.018 0.000 0.859 457 N CB -0.987 37.510 38.487 0.016 0.000 1.002 457 N HN 0.441 nan 8.380 nan 0.000 0.428 458 C N -0.752 118.566 119.300 0.031 0.000 2.500 458 C HA 0.234 4.694 4.460 0.000 0.000 0.273 458 C C 1.766 176.774 174.990 0.031 0.000 1.428 458 C CA 0.402 59.440 59.018 0.034 0.000 1.766 458 C CB -1.244 26.535 27.740 0.064 0.000 1.817 458 C HN 0.663 nan 8.230 nan 0.000 0.543 459 G N 0.804 109.619 108.800 0.025 0.000 2.159 459 G HA2 -0.174 3.786 3.960 0.000 0.000 0.256 459 G HA3 -0.174 3.786 3.960 0.000 0.000 0.256 459 G C -0.161 174.751 174.900 0.020 0.000 0.977 459 G CA 0.262 45.373 45.100 0.019 0.000 0.652 459 G HN 0.597 nan 8.290 nan 0.000 0.531 460 E N 0.530 120.746 120.200 0.026 0.000 2.254 460 E HA 0.412 4.762 4.350 0.000 0.000 0.261 460 E C -0.041 176.553 176.600 -0.009 0.000 1.051 460 E CA -0.826 55.581 56.400 0.011 0.000 0.902 460 E CB 0.947 30.656 29.700 0.015 0.000 1.168 460 E HN 0.365 nan 8.360 nan 0.000 0.423 461 E N 1.657 121.842 120.200 -0.026 0.000 2.366 461 E HA 0.040 4.390 4.350 0.000 0.000 0.266 461 E C -1.714 174.857 176.600 -0.048 0.000 1.015 461 E CA -1.334 55.048 56.400 -0.030 0.000 0.906 461 E CB 0.791 30.473 29.700 -0.029 0.000 0.979 461 E HN 0.245 nan 8.360 nan 0.000 0.443 462 P HA -0.145 nan 4.420 nan 0.000 0.212 462 P C 1.560 178.839 177.300 -0.034 0.000 1.179 462 P CA 1.170 64.252 63.100 -0.031 0.000 0.898 462 P CB 0.019 31.713 31.700 -0.010 0.000 0.775 463 S N -0.257 115.430 115.700 -0.022 0.000 2.399 463 S HA -0.218 4.252 4.470 0.000 0.000 0.235 463 S C 2.048 176.632 174.600 -0.027 0.000 1.063 463 S CA 2.177 60.366 58.200 -0.018 0.000 1.070 463 S CB -2.010 61.182 63.200 -0.013 0.000 0.904 463 S HN -0.056 nan 8.310 nan 0.000 0.456 464 V N 1.306 121.199 119.914 -0.035 0.000 2.307 464 V HA -0.102 4.018 4.120 0.000 0.000 0.245 464 V C 2.706 178.768 176.094 -0.053 0.000 1.045 464 V CA 1.639 63.916 62.300 -0.038 0.000 1.024 464 V CB -0.746 31.059 31.823 -0.031 0.000 0.651 464 V HN 0.482 nan 8.190 nan 0.000 0.449 465 V N 0.193 120.048 119.914 -0.098 0.000 2.343 465 V HA -0.269 3.851 4.120 0.000 0.000 0.247 465 V C 2.691 178.762 176.094 -0.039 0.000 1.051 465 V CA 2.030 64.250 62.300 -0.133 0.000 1.036 465 V CB -1.070 30.499 31.823 -0.424 0.000 0.654 465 V HN 0.562 nan 8.190 nan 0.000 0.451 466 A N 0.789 123.590 122.820 -0.031 0.000 1.859 466 A HA -0.359 3.961 4.320 0.000 0.000 0.217 466 A C 2.061 179.647 177.584 0.004 0.000 1.198 466 A CA 2.642 54.681 52.037 0.003 0.000 0.629 466 A CB -1.093 17.908 19.000 0.001 0.000 0.830 466 A HN 0.697 nan 8.150 nan 0.000 0.446 467 N N -0.445 118.247 118.700 -0.013 0.000 2.061 467 N HA -0.215 4.525 4.740 0.000 0.000 0.193 467 N C 1.770 177.263 175.510 -0.027 0.000 1.030 467 N CA 3.368 56.407 53.050 -0.017 0.000 0.856 467 N CB -0.565 37.908 38.487 -0.024 0.000 1.023 467 N HN 0.526 nan 8.380 nan 0.000 0.424 468 T N -2.257 112.261 114.554 -0.062 0.000 2.951 468 T HA 0.010 4.360 4.350 0.000 0.000 0.268 468 T C 1.913 176.600 174.700 -0.022 0.000 1.073 468 T CA 1.132 63.164 62.100 -0.113 0.000 1.134 468 T CB -0.651 68.036 68.868 -0.301 0.000 0.884 468 T HN 0.034 nan 8.240 nan 0.000 0.479 469 V N 1.897 121.835 119.914 0.040 0.000 2.343 469 V HA -0.132 3.988 4.120 0.000 0.000 0.247 469 V C 2.855 179.033 176.094 0.141 0.000 1.051 469 V CA 1.877 64.264 62.300 0.145 0.000 1.036 469 V CB -0.520 31.388 31.823 0.141 0.000 0.654 469 V HN 0.535 nan 8.190 nan 0.000 0.451 470 K N 0.301 120.744 120.400 0.071 0.000 2.103 470 K HA -0.154 4.166 4.320 0.000 0.000 0.207 470 K C 2.157 178.775 176.600 0.031 0.000 1.048 470 K CA 1.546 57.861 56.287 0.047 0.000 0.930 470 K CB -0.694 31.820 32.500 0.023 0.000 0.716 470 K HN 0.574 nan 8.250 nan 0.000 0.444 471 G N 1.109 109.918 108.800 0.015 0.000 2.498 471 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 471 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 471 G C 0.846 175.711 174.900 -0.059 0.000 1.119 471 G CA 0.821 45.906 45.100 -0.024 0.000 0.766 471 G HN 0.380 nan 8.290 nan 0.000 0.552 472 G N -1.047 107.740 108.800 -0.022 0.000 2.630 472 G HA2 0.515 4.475 3.960 0.000 0.000 0.223 472 G HA3 0.515 4.475 3.960 0.000 0.000 0.223 472 G C -0.947 173.930 174.900 -0.039 0.000 1.434 472 G CA -0.395 44.626 45.100 -0.131 0.000 1.057 472 G HN 0.149 nan 8.290 nan 0.000 0.570 473 D N -2.096 118.293 120.400 -0.019 0.000 2.583 473 D HA 0.481 5.121 4.640 0.000 0.000 0.248 473 D C 0.750 177.091 176.300 0.068 0.000 1.209 473 D CA 0.589 54.598 54.000 0.014 0.000 0.848 473 D CB 1.902 42.687 40.800 -0.025 0.000 1.431 473 D HN 0.887 nan 8.370 nan 0.000 0.436 474 G N 1.617 110.452 108.800 0.057 0.000 2.634 474 G HA2 -0.326 3.634 3.960 0.000 0.000 0.309 474 G HA3 -0.326 3.634 3.960 0.000 0.000 0.309 474 G C 0.349 175.306 174.900 0.094 0.000 1.265 474 G CA 0.143 45.283 45.100 0.065 0.000 0.998 474 G HN 0.593 nan 8.290 nan 0.000 0.551 475 N N 0.481 119.242 118.700 0.102 0.000 2.327 475 N HA 0.152 4.892 4.740 0.000 0.000 0.231 475 N C 0.012 175.612 175.510 0.150 0.000 1.130 475 N CA 0.076 53.188 53.050 0.103 0.000 0.845 475 N CB 0.310 38.838 38.487 0.069 0.000 1.073 475 N HN 0.480 nan 8.380 nan 0.000 0.496 476 Y N 1.265 121.595 120.300 0.049 0.000 2.425 476 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 476 Y C 0.831 176.792 175.900 0.101 0.000 1.157 476 Y CA 0.299 58.442 58.100 0.070 0.000 1.372 476 Y CB 0.489 38.981 38.460 0.054 0.000 1.253 476 Y HN 0.136 nan 8.280 nan 0.000 0.536 477 G N 3.675 112.299 108.800 -0.292 0.000 2.561 477 G HA2 0.270 4.230 3.960 0.000 0.000 0.310 477 G HA3 0.270 4.230 3.960 0.000 0.000 0.310 477 G C -2.536 172.333 174.900 -0.052 0.000 1.292 477 G CA -0.895 44.145 45.100 -0.099 0.000 0.811 477 G HN 0.575 nan 8.290 nan 0.000 0.482 478 Y N 1.131 121.391 120.300 -0.067 0.000 2.393 478 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 478 Y C -0.530 175.268 175.900 -0.169 0.000 0.988 478 Y CA -1.555 56.439 58.100 -0.175 0.000 1.078 478 Y CB 2.061 40.459 38.460 -0.103 0.000 1.203 478 Y HN 0.478 nan 8.280 nan 0.000 0.453 479 N N 4.578 122.869 118.700 -0.683 0.000 2.609 479 N HA 0.293 5.033 4.740 0.000 0.000 0.234 479 N C 0.366 175.373 175.510 -0.839 0.000 1.001 479 N CA 0.347 53.068 53.050 -0.548 0.000 0.926 479 N CB 1.183 39.464 38.487 -0.344 0.000 1.130 479 N HN 0.855 nan 8.380 nan 0.000 0.510 480 A N 3.540 125.958 122.820 -0.670 0.000 1.986 480 A HA -0.131 4.189 4.320 0.000 0.000 0.220 480 A C 2.070 179.475 177.584 -0.298 0.000 1.171 480 A CA 1.958 53.711 52.037 -0.474 0.000 0.640 480 A CB -0.769 18.178 19.000 -0.088 0.000 0.811 480 A HN 0.729 nan 8.150 nan 0.000 0.451 481 A N -0.723 121.953 122.820 -0.241 0.000 1.902 481 A HA -0.058 4.262 4.320 0.000 0.000 0.217 481 A C 2.295 179.778 177.584 -0.169 0.000 1.181 481 A CA 2.381 54.324 52.037 -0.157 0.000 0.623 481 A CB -0.863 18.064 19.000 -0.121 0.000 0.818 481 A HN 0.896 nan 8.150 nan 0.000 0.443 482 T N -2.992 111.421 114.554 -0.234 0.000 3.044 482 T HA 0.223 4.573 4.350 0.000 0.000 0.260 482 T C 0.236 174.793 174.700 -0.240 0.000 1.019 482 T CA 0.691 62.675 62.100 -0.194 0.000 0.921 482 T CB -0.387 68.382 68.868 -0.164 0.000 1.053 482 T HN 0.663 nan 8.240 nan 0.000 0.533 483 E N 0.561 120.519 120.200 -0.404 0.000 2.440 483 E HA -0.217 4.133 4.350 0.000 0.000 0.246 483 E C -0.857 175.536 176.600 -0.345 0.000 1.165 483 E CA 0.630 56.777 56.400 -0.422 0.000 0.726 483 E CB -2.443 27.217 29.700 -0.067 0.000 1.271 483 E HN 0.731 nan 8.360 nan 0.000 0.397 484 E N -0.211 119.732 120.200 -0.428 0.000 2.212 484 E HA 0.483 4.833 4.350 0.000 0.000 0.268 484 E C -0.692 175.693 176.600 -0.358 0.000 0.902 484 E CA -0.772 55.455 56.400 -0.288 0.000 0.779 484 E CB 0.998 30.618 29.700 -0.134 0.000 1.172 484 E HN 0.142 nan 8.360 nan 0.000 0.409 485 Y N 0.839 121.120 120.300 -0.031 0.000 2.300 485 Y HA 0.629 5.179 4.550 0.000 0.000 0.328 485 Y C 1.193 176.963 175.900 -0.217 0.000 1.270 485 Y CA 0.373 58.354 58.100 -0.198 0.000 1.352 485 Y CB 1.390 39.716 38.460 -0.223 0.000 1.286 485 Y HN 0.659 nan 8.280 nan 0.000 0.536 486 G N 0.561 109.215 108.800 -0.243 0.000 2.360 486 G HA2 -0.027 3.933 3.960 0.000 0.000 0.276 486 G HA3 -0.027 3.933 3.960 0.000 0.000 0.276 486 G C -1.856 173.045 174.900 0.003 0.000 1.256 486 G CA -1.125 43.965 45.100 -0.017 0.000 0.890 486 G HN 0.519 nan 8.290 nan 0.000 0.486 487 N N 1.270 120.026 118.700 0.093 0.000 2.415 487 N HA 0.146 4.886 4.740 0.000 0.000 0.246 487 N C 1.688 177.214 175.510 0.026 0.000 1.078 487 N CA -0.539 52.565 53.050 0.089 0.000 0.942 487 N CB 0.836 39.380 38.487 0.097 0.000 1.140 487 N HN 0.368 nan 8.380 nan 0.000 0.501 488 M N 3.480 123.086 119.600 0.011 0.000 2.144 488 M HA -0.180 4.300 4.480 0.000 0.000 0.260 488 M C 1.683 177.981 176.300 -0.004 0.000 1.067 488 M CA 1.297 56.590 55.300 -0.012 0.000 1.095 488 M CB -0.519 32.079 32.600 -0.003 0.000 1.365 488 M HN 0.591 nan 8.290 nan 0.000 0.406 489 I N 0.006 120.584 120.570 0.013 0.000 2.233 489 I HA -0.263 3.907 4.170 0.000 0.000 0.243 489 I C 1.920 178.042 176.117 0.008 0.000 1.093 489 I CA 1.048 62.355 61.300 0.012 0.000 1.380 489 I CB -0.407 37.605 38.000 0.020 0.000 1.067 489 I HN 0.185 nan 8.210 nan 0.000 0.413 490 D N 0.825 121.234 120.400 0.014 0.000 2.116 490 D HA -0.211 4.429 4.640 0.000 0.000 0.193 490 D C 2.105 178.405 176.300 -0.001 0.000 0.998 490 D CA 1.598 55.605 54.000 0.012 0.000 0.836 490 D CB -0.265 40.549 40.800 0.023 0.000 0.951 490 D HN 0.300 nan 8.370 nan 0.000 0.449 491 M N -0.650 118.944 119.600 -0.010 0.000 2.686 491 M HA 0.096 4.576 4.480 0.000 0.000 0.246 491 M C 1.022 177.303 176.300 -0.033 0.000 1.096 491 M CA 0.769 56.052 55.300 -0.029 0.000 1.076 491 M CB 0.131 32.700 32.600 -0.053 0.000 1.504 491 M HN 0.111 nan 8.290 nan 0.000 0.524 492 G N 1.651 110.438 108.800 -0.021 0.000 2.198 492 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 492 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 492 G C -0.205 174.680 174.900 -0.025 0.000 1.042 492 G CA -0.359 44.730 45.100 -0.019 0.000 0.791 492 G HN 0.393 nan 8.290 nan 0.000 0.502 493 I N 1.369 121.923 120.570 -0.028 0.000 2.503 493 I HA 0.463 4.633 4.170 0.000 0.000 0.277 493 I C 0.522 176.630 176.117 -0.014 0.000 1.078 493 I CA -1.038 60.244 61.300 -0.030 0.000 1.184 493 I CB 0.297 38.267 38.000 -0.050 0.000 1.353 493 I HN 0.393 nan 8.210 nan 0.000 0.490 494 L N 1.956 123.175 121.223 -0.007 0.000 2.354 494 L HA 0.839 5.179 4.340 0.000 0.000 0.264 494 L C -1.248 175.625 176.870 0.004 0.000 1.008 494 L CA -0.625 54.216 54.840 0.002 0.000 0.819 494 L CB 2.965 45.028 42.059 0.006 0.000 1.339 494 L HN 0.043 nan 8.230 nan 0.000 0.420 495 D N 1.710 122.116 120.400 0.009 0.000 2.350 495 D HA 0.517 5.157 4.640 0.000 0.000 0.245 495 D C -2.610 173.698 176.300 0.013 0.000 1.036 495 D CA -1.368 52.638 54.000 0.010 0.000 0.848 495 D CB 2.286 43.093 40.800 0.011 0.000 1.307 495 D HN 0.386 nan 8.370 nan 0.000 0.469 496 P HA 0.054 nan 4.420 nan 0.000 0.267 496 P C 0.787 178.098 177.300 0.019 0.000 1.200 496 P CA 0.000 63.111 63.100 0.018 0.000 0.772 496 P CB 0.672 32.383 31.700 0.020 0.000 0.855 497 T N 1.410 115.976 114.554 0.020 0.000 2.777 497 T HA -0.161 4.189 4.350 0.000 0.000 0.266 497 T C 1.646 176.360 174.700 0.023 0.000 1.040 497 T CA 1.064 63.176 62.100 0.020 0.000 1.141 497 T CB -0.357 68.522 68.868 0.019 0.000 0.868 497 T HN 0.473 nan 8.240 nan 0.000 0.444 498 K N 0.669 121.083 120.400 0.024 0.000 2.052 498 K HA -0.187 4.133 4.320 0.000 0.000 0.215 498 K C 2.443 179.063 176.600 0.033 0.000 1.053 498 K CA 1.963 58.268 56.287 0.030 0.000 0.934 498 K CB -0.559 31.959 32.500 0.031 0.000 0.717 498 K HN 0.321 nan 8.250 nan 0.000 0.450 499 V N -0.120 119.808 119.914 0.024 0.000 2.358 499 V HA -0.179 3.941 4.120 0.000 0.000 0.246 499 V C 1.824 177.936 176.094 0.029 0.000 1.047 499 V CA 2.463 64.776 62.300 0.021 0.000 1.035 499 V CB -0.663 31.160 31.823 0.000 0.000 0.658 499 V HN 0.353 nan 8.190 nan 0.000 0.452 500 T N 0.617 115.186 114.554 0.025 0.000 2.684 500 T HA -0.213 4.137 4.350 0.000 0.000 0.267 500 T C 1.922 176.642 174.700 0.034 0.000 1.036 500 T CA 2.320 64.436 62.100 0.028 0.000 1.148 500 T CB -0.400 68.482 68.868 0.024 0.000 0.863 500 T HN 0.653 nan 8.240 nan 0.000 0.436 501 R N 0.958 121.477 120.500 0.032 0.000 2.075 501 R HA -0.117 4.223 4.340 0.000 0.000 0.230 501 R C 2.636 178.963 176.300 0.045 0.000 1.140 501 R CA 1.995 58.111 56.100 0.028 0.000 0.928 501 R CB -0.609 29.703 30.300 0.019 0.000 0.834 501 R HN 0.247 nan 8.270 nan 0.000 0.429 502 S N 0.869 116.614 115.700 0.074 0.000 2.378 502 S HA -0.298 4.172 4.470 0.000 0.000 0.229 502 S C 2.099 176.831 174.600 0.221 0.000 1.052 502 S CA 1.636 59.936 58.200 0.166 0.000 1.084 502 S CB -0.659 62.657 63.200 0.193 0.000 0.950 502 S HN 0.630 nan 8.310 nan 0.000 0.440 503 A N 1.327 124.227 122.820 0.133 0.000 1.873 503 A HA -0.128 4.192 4.320 0.000 0.000 0.218 503 A C 2.173 179.823 177.584 0.109 0.000 1.193 503 A CA 1.691 53.794 52.037 0.110 0.000 0.629 503 A CB -0.864 18.170 19.000 0.056 0.000 0.826 503 A HN 0.471 nan 8.150 nan 0.000 0.447 504 L N -1.136 120.129 121.223 0.070 0.000 2.027 504 L HA -0.214 4.126 4.340 0.000 0.000 0.206 504 L C 2.828 179.717 176.870 0.031 0.000 1.074 504 L CA 1.920 56.786 54.840 0.044 0.000 0.745 504 L CB -0.512 41.562 42.059 0.025 0.000 0.898 504 L HN 0.538 nan 8.230 nan 0.000 0.433 505 Q N -1.330 118.472 119.800 0.004 0.000 2.084 505 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 505 Q C 2.007 177.949 176.000 -0.097 0.000 0.978 505 Q CA 1.910 57.665 55.803 -0.080 0.000 0.844 505 Q CB -0.134 28.507 28.738 -0.162 0.000 0.898 505 Q HN 0.461 nan 8.270 nan 0.000 0.426 506 Y N -0.110 120.190 120.300 0.001 0.000 2.200 506 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 506 Y C 2.298 178.198 175.900 0.001 0.000 1.137 506 Y CA 1.043 59.142 58.100 -0.000 0.000 1.163 506 Y CB -0.486 37.972 38.460 -0.003 0.000 0.988 506 Y HN 0.137 nan 8.280 nan 0.000 0.518 507 A N -0.041 122.877 122.820 0.163 0.000 1.908 507 A HA -0.183 4.137 4.320 0.000 0.000 0.218 507 A C 2.431 180.051 177.584 0.061 0.000 1.181 507 A CA 1.978 54.071 52.037 0.093 0.000 0.627 507 A CB -1.268 17.770 19.000 0.064 0.000 0.818 507 A HN 0.401 nan 8.150 nan 0.000 0.445 508 A N -0.516 122.327 122.820 0.037 0.000 1.969 508 A HA -0.059 4.261 4.320 0.000 0.000 0.218 508 A C 2.464 180.054 177.584 0.010 0.000 1.169 508 A CA 2.157 54.202 52.037 0.014 0.000 0.635 508 A CB -0.827 18.171 19.000 -0.003 0.000 0.810 508 A HN 0.750 nan 8.150 nan 0.000 0.445 509 S N -0.633 115.071 115.700 0.007 0.000 2.338 509 S HA -0.134 4.336 4.470 0.000 0.000 0.218 509 S C 1.944 176.563 174.600 0.033 0.000 1.032 509 S CA 1.691 59.894 58.200 0.005 0.000 0.999 509 S CB -0.763 62.429 63.200 -0.014 0.000 0.905 509 S HN 0.563 nan 8.310 nan 0.000 0.439 510 V N 1.761 121.711 119.914 0.060 0.000 2.594 510 V HA 0.018 4.138 4.120 0.000 0.000 0.253 510 V C 2.652 178.768 176.094 0.037 0.000 1.069 510 V CA 1.890 64.222 62.300 0.053 0.000 1.082 510 V CB -1.094 30.767 31.823 0.062 0.000 0.680 510 V HN 0.653 nan 8.190 nan 0.000 0.469 511 A N -0.074 122.766 122.820 0.032 0.000 1.872 511 A HA 0.048 4.368 4.320 0.000 0.000 0.214 511 A C 2.386 179.982 177.584 0.019 0.000 1.187 511 A CA 1.589 53.641 52.037 0.024 0.000 0.614 511 A CB -1.382 17.631 19.000 0.022 0.000 0.826 511 A HN 0.595 nan 8.150 nan 0.000 0.442 512 G N -0.093 108.716 108.800 0.016 0.000 2.440 512 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 512 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 512 G C 1.403 176.312 174.900 0.015 0.000 1.154 512 G CA 1.241 46.348 45.100 0.012 0.000 0.767 512 G HN 0.318 nan 8.290 nan 0.000 0.552 513 L N 0.311 121.545 121.223 0.018 0.000 2.013 513 L HA -0.013 4.327 4.340 0.000 0.000 0.212 513 L C 3.047 179.930 176.870 0.021 0.000 1.073 513 L CA 1.524 56.377 54.840 0.021 0.000 0.753 513 L CB -0.793 41.281 42.059 0.025 0.000 0.890 513 L HN 0.262 nan 8.230 nan 0.000 0.432 514 M N -1.625 117.989 119.600 0.023 0.000 2.099 514 M HA -0.208 4.272 4.480 0.000 0.000 0.262 514 M C 2.202 178.514 176.300 0.020 0.000 1.067 514 M CA 1.619 56.932 55.300 0.023 0.000 1.124 514 M CB -0.341 32.273 32.600 0.023 0.000 1.353 514 M HN 0.135 nan 8.290 nan 0.000 0.410 515 I N 0.119 120.700 120.570 0.018 0.000 2.657 515 I HA -0.229 3.941 4.170 0.000 0.000 0.261 515 I C 1.586 177.714 176.117 0.017 0.000 1.212 515 I CA 1.291 62.601 61.300 0.016 0.000 1.453 515 I CB -0.409 37.599 38.000 0.013 0.000 1.092 515 I HN 0.401 nan 8.210 nan 0.000 0.452 516 T N -4.179 110.386 114.554 0.019 0.000 3.174 516 T HA 0.189 4.539 4.350 0.000 0.000 0.269 516 T C 0.522 175.236 174.700 0.025 0.000 1.017 516 T CA -0.315 61.797 62.100 0.020 0.000 0.899 516 T CB -0.256 68.622 68.868 0.017 0.000 1.077 516 T HN -0.077 nan 8.240 nan 0.000 0.552 517 T N 2.551 117.120 114.554 0.026 0.000 2.771 517 T HA 0.319 4.669 4.350 0.000 0.000 0.291 517 T C 0.565 175.286 174.700 0.035 0.000 0.954 517 T CA -0.482 61.635 62.100 0.027 0.000 1.045 517 T CB 1.482 70.364 68.868 0.024 0.000 0.917 517 T HN 0.105 nan 8.240 nan 0.000 0.484 518 E N 0.606 120.834 120.200 0.046 0.000 2.465 518 E HA 0.165 4.515 4.350 0.000 0.000 0.209 518 E C 0.242 176.889 176.600 0.078 0.000 0.951 518 E CA 0.104 56.552 56.400 0.081 0.000 0.997 518 E CB 0.773 30.538 29.700 0.108 0.000 1.025 518 E HN 0.546 nan 8.360 nan 0.000 0.500 519 C N 0.460 119.760 119.300 -0.001 0.000 2.898 519 C HA 0.723 5.183 4.460 0.000 0.000 0.304 519 C C -1.359 173.565 174.990 -0.109 0.000 1.237 519 C CA -0.538 58.389 59.018 -0.152 0.000 1.529 519 C CB 0.762 28.405 27.740 -0.162 0.000 2.021 519 C HN 0.144 nan 8.230 nan 0.000 0.474 520 M N 4.820 124.338 119.600 -0.137 0.000 2.224 520 M HA 0.464 4.944 4.480 0.000 0.000 0.281 520 M C -1.284 175.068 176.300 0.086 0.000 1.025 520 M CA -0.388 54.943 55.300 0.051 0.000 0.954 520 M CB 2.011 34.752 32.600 0.237 0.000 1.639 520 M HN 0.403 nan 8.290 nan 0.000 0.461 521 V N 1.710 121.623 119.914 -0.002 0.000 2.495 521 V HA 0.856 4.976 4.120 0.000 0.000 0.298 521 V C -0.170 175.838 176.094 -0.143 0.000 1.031 521 V CA -0.326 61.944 62.300 -0.049 0.000 0.871 521 V CB 2.019 33.812 31.823 -0.052 0.000 0.988 521 V HN 0.935 nan 8.190 nan 0.000 0.432 522 T N 2.012 116.439 114.554 -0.213 0.000 2.718 522 T HA 0.278 4.629 4.350 0.000 0.000 0.306 522 T C -1.552 173.023 174.700 -0.209 0.000 1.485 522 T CA -0.647 61.275 62.100 -0.298 0.000 0.997 522 T CB 1.883 70.376 68.868 -0.626 0.000 1.504 522 T HN 0.675 nan 8.240 nan 0.000 0.497 523 D N 1.553 121.848 120.400 -0.175 0.000 2.357 523 D HA 0.259 4.899 4.640 0.000 0.000 0.242 523 D C 0.259 176.503 176.300 -0.094 0.000 1.153 523 D CA -0.156 53.780 54.000 -0.107 0.000 0.918 523 D CB 0.751 41.504 40.800 -0.078 0.000 1.181 523 D HN 0.407 nan 8.370 nan 0.000 0.435 524 L N 2.374 123.571 121.223 -0.044 0.000 2.456 524 L HA 0.099 4.439 4.340 0.000 0.000 0.272 524 L C -1.344 175.515 176.870 -0.018 0.000 1.189 524 L CA -1.346 53.485 54.840 -0.015 0.000 0.846 524 L CB 0.082 42.141 42.059 0.000 0.000 1.111 524 L HN 0.240 nan 8.230 nan 0.000 0.475 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.100 63.100 0.001 0.000 0.800 525 P CB 0.000 31.713 31.700 0.022 0.000 0.726