REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aon_1_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 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 A N 3.351 126.166 122.820 -0.009 0.000 2.488 3 A HA 0.574 4.894 4.320 0.000 0.000 0.249 3 A C 0.462 178.039 177.584 -0.010 0.000 1.083 3 A CA 0.159 52.194 52.037 -0.003 0.000 0.768 3 A CB 0.167 19.168 19.000 0.002 0.000 1.017 3 A HN 0.612 nan 8.150 nan 0.000 0.496 4 K N 1.303 121.701 120.400 -0.004 0.000 2.177 4 K HA 0.432 4.752 4.320 0.000 0.000 0.238 4 K C -0.850 175.754 176.600 0.007 0.000 1.015 4 K CA -0.659 55.619 56.287 -0.014 0.000 0.922 4 K CB 0.892 33.387 32.500 -0.009 0.000 1.127 4 K HN 0.724 nan 8.250 nan 0.000 0.469 5 D N 0.591 120.988 120.400 -0.005 0.000 2.391 5 D HA 0.362 5.002 4.640 0.000 0.000 0.245 5 D C -1.363 175.066 176.300 0.215 0.000 1.069 5 D CA -0.626 53.418 54.000 0.074 0.000 0.831 5 D CB 1.322 42.123 40.800 0.002 0.000 1.204 5 D HN 0.056 nan 8.370 nan 0.000 0.503 6 V N 4.213 124.272 119.914 0.242 0.000 2.540 6 V HA 0.476 4.596 4.120 0.000 0.000 0.302 6 V C 0.127 176.288 176.094 0.111 0.000 1.035 6 V CA -0.792 61.613 62.300 0.174 0.000 0.873 6 V CB 1.896 33.743 31.823 0.040 0.000 0.992 6 V HN 0.406 nan 8.190 nan 0.000 0.428 7 K N 3.259 123.576 120.400 -0.137 0.000 2.328 7 K HA 0.785 5.105 4.320 0.000 0.000 0.246 7 K C -1.592 174.834 176.600 -0.291 0.000 0.955 7 K CA -0.551 55.607 56.287 -0.216 0.000 0.817 7 K CB 2.485 34.605 32.500 -0.633 0.000 1.208 7 K HN 0.429 nan 8.250 nan 0.000 0.432 8 F N -0.575 119.299 119.950 -0.126 0.000 2.654 8 F HA 0.407 4.934 4.527 -0.000 0.000 0.334 8 F C 1.352 177.100 175.800 -0.086 0.000 1.078 8 F CA -0.076 57.873 58.000 -0.085 0.000 0.986 8 F CB 0.900 39.871 39.000 -0.048 0.000 1.362 8 F HN 0.804 nan 8.300 nan 0.000 0.498 9 G N 1.478 110.379 108.800 0.167 0.000 2.672 9 G HA2 -0.463 3.497 3.960 0.000 0.000 0.356 9 G HA3 -0.463 3.497 3.960 0.000 0.000 0.356 9 G C 1.085 175.993 174.900 0.014 0.000 1.312 9 G CA 1.411 46.552 45.100 0.068 0.000 0.980 9 G HN 0.688 nan 8.290 nan 0.000 0.540 10 N N 1.285 119.988 118.700 0.005 0.000 2.025 10 N HA -0.030 4.710 4.740 0.000 0.000 0.194 10 N C 1.855 177.341 175.510 -0.041 0.000 1.044 10 N CA 1.866 54.906 53.050 -0.016 0.000 0.851 10 N CB -0.662 37.818 38.487 -0.011 0.000 1.036 10 N HN 0.615 nan 8.380 nan 0.000 0.422 11 D N 0.246 120.624 120.400 -0.037 0.000 2.242 11 D HA -0.255 4.385 4.640 0.000 0.000 0.190 11 D C 1.712 177.915 176.300 -0.162 0.000 1.012 11 D CA 1.943 55.897 54.000 -0.076 0.000 0.875 11 D CB -0.489 40.280 40.800 -0.052 0.000 0.922 11 D HN 0.384 nan 8.370 nan 0.000 0.448 12 A N 0.493 123.209 122.820 -0.173 0.000 1.825 12 A HA -0.161 4.159 4.320 0.000 0.000 0.214 12 A C 2.144 179.627 177.584 -0.168 0.000 1.206 12 A CA 1.634 53.511 52.037 -0.266 0.000 0.609 12 A CB -0.581 18.292 19.000 -0.212 0.000 0.851 12 A HN 0.089 nan 8.150 nan 0.000 0.445 13 R N -0.594 119.852 120.500 -0.092 0.000 2.113 13 R HA -0.167 4.173 4.340 0.000 0.000 0.244 13 R C 2.056 178.328 176.300 -0.046 0.000 1.142 13 R CA 1.724 57.791 56.100 -0.054 0.000 0.953 13 R CB -0.956 29.326 30.300 -0.030 0.000 0.860 13 R HN 0.395 nan 8.270 nan 0.000 0.438 14 V N 1.700 121.585 119.914 -0.048 0.000 2.252 14 V HA -0.318 3.802 4.120 0.000 0.000 0.249 14 V C 2.389 178.466 176.094 -0.029 0.000 1.056 14 V CA 1.795 64.076 62.300 -0.033 0.000 1.022 14 V CB -0.462 31.342 31.823 -0.031 0.000 0.641 14 V HN 0.262 nan 8.190 nan 0.000 0.445 15 K N -0.576 119.793 120.400 -0.052 0.000 2.020 15 K HA -0.157 4.163 4.320 0.000 0.000 0.212 15 K C 2.143 178.748 176.600 0.009 0.000 1.050 15 K CA 1.803 58.080 56.287 -0.017 0.000 0.929 15 K CB -0.659 31.812 32.500 -0.047 0.000 0.714 15 K HN 0.423 nan 8.250 nan 0.000 0.443 16 M N 0.194 119.788 119.600 -0.010 0.000 2.144 16 M HA -0.225 4.255 4.480 0.000 0.000 0.260 16 M C 2.184 178.489 176.300 0.008 0.000 1.067 16 M CA 1.231 56.536 55.300 0.008 0.000 1.095 16 M CB -0.335 32.262 32.600 -0.005 0.000 1.365 16 M HN 0.064 nan 8.290 nan 0.000 0.406 17 L N 0.453 121.676 121.223 0.000 0.000 1.988 17 L HA -0.168 4.172 4.340 0.000 0.000 0.207 17 L C 2.355 179.229 176.870 0.007 0.000 1.071 17 L CA 1.911 56.752 54.840 0.002 0.000 0.744 17 L CB -0.652 41.406 42.059 -0.002 0.000 0.893 17 L HN 0.145 nan 8.230 nan 0.000 0.433 18 R N -0.325 120.180 120.500 0.008 0.000 2.094 18 R HA -0.152 4.188 4.340 0.000 0.000 0.239 18 R C 2.208 178.518 176.300 0.016 0.000 1.137 18 R CA 1.368 57.475 56.100 0.012 0.000 0.943 18 R CB -1.405 28.905 30.300 0.016 0.000 0.850 18 R HN 0.603 nan 8.270 nan 0.000 0.433 19 G N 1.051 109.865 108.800 0.023 0.000 2.672 19 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 19 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 19 G C 1.452 176.362 174.900 0.016 0.000 1.238 19 G CA 1.325 46.441 45.100 0.026 0.000 0.791 19 G HN 0.301 nan 8.290 nan 0.000 0.606 20 V N 1.331 121.252 119.914 0.013 0.000 2.250 20 V HA -0.336 3.784 4.120 0.000 0.000 0.250 20 V C 2.298 178.396 176.094 0.006 0.000 1.060 20 V CA 3.119 65.424 62.300 0.008 0.000 1.030 20 V CB -1.034 30.793 31.823 0.006 0.000 0.643 20 V HN 0.616 nan 8.190 nan 0.000 0.445 21 N N -0.511 118.193 118.700 0.007 0.000 2.036 21 N HA -0.244 4.496 4.740 0.000 0.000 0.199 21 N C 1.811 177.324 175.510 0.005 0.000 1.036 21 N CA 2.224 55.277 53.050 0.006 0.000 0.870 21 N CB -0.413 38.077 38.487 0.006 0.000 1.055 21 N HN 0.467 nan 8.380 nan 0.000 0.436 22 V N 2.092 122.010 119.914 0.006 0.000 2.231 22 V HA -0.273 3.847 4.120 0.000 0.000 0.250 22 V C 2.308 178.404 176.094 0.003 0.000 1.058 22 V CA 1.573 63.876 62.300 0.005 0.000 1.022 22 V CB -0.770 31.057 31.823 0.006 0.000 0.640 22 V HN 0.424 nan 8.190 nan 0.000 0.445 23 L N 0.190 121.414 121.223 0.003 0.000 1.978 23 L HA -0.268 4.072 4.340 0.000 0.000 0.218 23 L C 2.527 179.397 176.870 0.000 0.000 1.075 23 L CA 3.081 57.921 54.840 0.000 0.000 0.767 23 L CB -1.292 40.767 42.059 -0.001 0.000 0.890 23 L HN 0.393 nan 8.230 nan 0.000 0.434 24 A N -0.433 122.388 122.820 0.001 0.000 1.858 24 A HA -0.230 4.090 4.320 0.000 0.000 0.216 24 A C 1.863 179.449 177.584 0.002 0.000 1.190 24 A CA 1.745 53.783 52.037 0.002 0.000 0.617 24 A CB -0.762 18.241 19.000 0.004 0.000 0.827 24 A HN 0.569 nan 8.150 nan 0.000 0.443 25 D N 0.023 120.425 120.400 0.003 0.000 2.221 25 D HA -0.058 4.582 4.640 0.000 0.000 0.204 25 D C 2.045 178.347 176.300 0.002 0.000 0.982 25 D CA 1.401 55.402 54.000 0.003 0.000 0.857 25 D CB -0.233 40.569 40.800 0.003 0.000 0.934 25 D HN 0.465 nan 8.370 nan 0.000 0.475 26 A N 0.252 123.072 122.820 0.001 0.000 1.935 26 A HA -0.021 4.299 4.320 0.000 0.000 0.214 26 A C 2.254 179.838 177.584 -0.000 0.000 1.178 26 A CA 0.649 52.686 52.037 0.000 0.000 0.640 26 A CB -0.348 18.652 19.000 -0.000 0.000 0.825 26 A HN 0.180 nan 8.150 nan 0.000 0.447 27 V N 0.998 120.912 119.914 -0.001 0.000 3.052 27 V HA -0.105 4.015 4.120 0.000 0.000 0.254 27 V C 2.299 178.393 176.094 -0.001 0.000 1.100 27 V CA 1.994 64.293 62.300 -0.002 0.000 1.112 27 V CB -0.489 31.332 31.823 -0.003 0.000 0.738 27 V HN 0.778 nan 8.190 nan 0.000 0.469 28 K N 0.796 121.196 120.400 0.001 0.000 2.148 28 K HA -0.069 4.251 4.320 0.000 0.000 0.204 28 K C 1.722 178.323 176.600 0.002 0.000 1.050 28 K CA 1.779 58.067 56.287 0.002 0.000 0.942 28 K CB -0.920 31.582 32.500 0.003 0.000 0.724 28 K HN 0.488 nan 8.250 nan 0.000 0.446 29 V N 0.397 120.312 119.914 0.001 0.000 3.330 29 V HA -0.099 4.021 4.120 0.000 0.000 0.273 29 V C 1.483 177.577 176.094 -0.000 0.000 1.179 29 V CA 1.586 63.887 62.300 0.001 0.000 1.174 29 V CB -1.340 30.483 31.823 0.001 0.000 0.794 29 V HN 0.553 nan 8.190 nan 0.000 0.527 30 T N -3.802 110.752 114.554 -0.001 0.000 3.215 30 T HA 0.347 4.697 4.350 0.000 0.000 0.271 30 T C 0.980 175.677 174.700 -0.004 0.000 1.012 30 T CA 0.165 62.263 62.100 -0.003 0.000 0.899 30 T CB 0.708 69.574 68.868 -0.003 0.000 1.089 30 T HN 0.296 nan 8.240 nan 0.000 0.552 31 L N 2.525 123.746 121.223 -0.003 0.000 2.022 31 L HA 0.498 4.838 4.340 0.000 0.000 0.204 31 L C 1.635 178.500 176.870 -0.009 0.000 1.076 31 L CA 1.419 56.256 54.840 -0.005 0.000 0.749 31 L CB -1.275 40.783 42.059 -0.001 0.000 0.903 31 L HN 0.439 nan 8.230 nan 0.000 0.439 32 G N -0.470 108.325 108.800 -0.009 0.000 2.794 32 G HA2 0.047 4.007 3.960 0.000 0.000 0.249 32 G HA3 0.047 4.007 3.960 0.000 0.000 0.249 32 G C -1.715 173.171 174.900 -0.023 0.000 1.236 32 G CA 0.129 45.219 45.100 -0.017 0.000 0.880 32 G HN 0.408 nan 8.290 nan 0.000 0.586 33 P HA 0.023 nan 4.420 nan 0.000 0.225 33 P C 0.597 177.878 177.300 -0.031 0.000 1.156 33 P CA 1.039 64.116 63.100 -0.039 0.000 0.787 33 P CB 0.405 32.069 31.700 -0.058 0.000 0.802 34 K N 0.701 121.084 120.400 -0.029 0.000 3.109 34 K HA 0.324 4.644 4.320 0.000 0.000 0.214 34 K C 0.844 177.438 176.600 -0.011 0.000 1.196 34 K CA -0.418 55.857 56.287 -0.019 0.000 1.115 34 K CB 0.566 33.055 32.500 -0.018 0.000 1.103 34 K HN 0.032 nan 8.250 nan 0.000 0.467 35 G N 0.860 109.654 108.800 -0.011 0.000 2.539 35 G HA2 0.154 4.114 3.960 0.000 0.000 0.258 35 G HA3 0.154 4.114 3.960 0.000 0.000 0.258 35 G C 0.159 175.056 174.900 -0.004 0.000 1.202 35 G CA -0.563 44.533 45.100 -0.006 0.000 0.851 35 G HN 0.159 nan 8.290 nan 0.000 0.556 36 R N -0.410 120.089 120.500 -0.002 0.000 2.531 36 R HA 0.256 4.596 4.340 0.000 0.000 0.260 36 R C 0.465 176.764 176.300 -0.002 0.000 1.144 36 R CA -0.518 55.581 56.100 -0.001 0.000 1.171 36 R CB 0.198 30.498 30.300 0.000 0.000 1.199 36 R HN 0.854 nan 8.270 nan 0.000 0.594 37 N N -1.143 117.557 118.700 -0.001 0.000 2.335 37 N HA 0.482 5.222 4.740 0.000 0.000 0.304 37 N C -0.940 174.570 175.510 -0.000 0.000 1.135 37 N CA -0.797 52.253 53.050 -0.001 0.000 0.817 37 N CB 1.870 40.356 38.487 -0.001 0.000 1.294 37 N HN 0.037 nan 8.380 nan 0.000 0.497 38 V N 0.837 120.751 119.914 -0.000 0.000 2.881 38 V HA 0.413 4.533 4.120 0.000 0.000 0.316 38 V C -0.110 175.985 176.094 0.000 0.000 1.070 38 V CA -0.805 61.495 62.300 -0.000 0.000 0.976 38 V CB 1.996 33.818 31.823 -0.000 0.000 1.038 38 V HN 0.494 nan 8.190 nan 0.000 0.446 39 V N 4.326 124.240 119.914 0.001 0.000 2.378 39 V HA 0.388 4.508 4.120 0.000 0.000 0.288 39 V C -0.627 175.468 176.094 0.002 0.000 1.016 39 V CA -0.530 61.771 62.300 0.001 0.000 0.840 39 V CB 1.493 33.317 31.823 0.001 0.000 0.994 39 V HN 0.493 nan 8.190 nan 0.000 0.431 40 L N 3.802 125.027 121.223 0.003 0.000 2.272 40 L HA 0.416 4.756 4.340 0.000 0.000 0.284 40 L C 0.141 177.015 176.870 0.007 0.000 1.045 40 L CA -0.146 54.697 54.840 0.004 0.000 0.842 40 L CB 0.633 42.695 42.059 0.005 0.000 1.224 40 L HN 0.653 nan 8.230 nan 0.000 0.430 41 D N 3.261 123.663 120.400 0.004 0.000 2.455 41 D HA 0.048 4.688 4.640 0.000 0.000 0.241 41 D C 0.025 176.331 176.300 0.011 0.000 1.138 41 D CA 0.621 54.623 54.000 0.003 0.000 0.877 41 D CB 0.946 41.743 40.800 -0.006 0.000 1.187 41 D HN 0.320 nan 8.370 nan 0.000 0.451 42 K N 1.825 122.237 120.400 0.021 0.000 2.138 42 K HA 0.257 4.577 4.320 0.000 0.000 0.263 42 K C 0.984 177.603 176.600 0.031 0.000 0.965 42 K CA -0.653 55.663 56.287 0.048 0.000 0.868 42 K CB 1.399 33.942 32.500 0.072 0.000 1.083 42 K HN 0.376 nan 8.250 nan 0.000 0.443 43 S N 1.840 117.566 115.700 0.044 0.000 2.343 43 S HA -0.068 4.402 4.470 0.000 0.000 0.219 43 S C 0.294 174.761 174.600 -0.221 0.000 1.033 43 S CA 1.202 59.322 58.200 -0.134 0.000 1.014 43 S CB -0.155 62.929 63.200 -0.193 0.000 0.915 43 S HN 0.391 nan 8.310 nan 0.000 0.435 44 F N 1.588 121.535 119.950 -0.005 0.000 2.405 44 F HA 0.619 5.146 4.527 0.000 0.000 0.355 44 F C 1.137 176.935 175.800 -0.004 0.000 1.121 44 F CA -0.124 57.873 58.000 -0.004 0.000 1.112 44 F CB 0.496 39.493 39.000 -0.004 0.000 1.126 44 F HN 0.437 nan 8.300 nan 0.000 0.481 45 G N 1.347 110.232 108.800 0.141 0.000 2.568 45 G HA2 0.150 4.110 3.960 0.000 0.000 0.222 45 G HA3 0.150 4.110 3.960 0.000 0.000 0.222 45 G C -0.511 174.419 174.900 0.050 0.000 1.321 45 G CA -0.654 44.498 45.100 0.087 0.000 0.893 45 G HN 1.096 nan 8.290 nan 0.000 0.569 46 A N 2.011 124.855 122.820 0.041 0.000 2.425 46 A HA 0.681 5.001 4.320 0.000 0.000 0.249 46 A C -0.691 176.908 177.584 0.026 0.000 1.084 46 A CA 0.134 52.186 52.037 0.026 0.000 0.781 46 A CB -0.127 18.886 19.000 0.021 0.000 1.019 46 A HN 0.913 nan 8.150 nan 0.000 0.490 47 P HA 0.179 nan 4.420 nan 0.000 0.271 47 P C -0.447 176.862 177.300 0.014 0.000 1.244 47 P CA 0.075 63.183 63.100 0.014 0.000 0.793 47 P CB 0.486 32.190 31.700 0.007 0.000 0.984 48 T N 1.624 116.185 114.554 0.012 0.000 2.779 48 T HA 0.509 4.859 4.350 0.000 0.000 0.280 48 T C 0.298 175.002 174.700 0.006 0.000 0.987 48 T CA -0.338 61.768 62.100 0.010 0.000 0.966 48 T CB 0.295 69.170 68.868 0.012 0.000 0.933 48 T HN 0.201 nan 8.240 nan 0.000 0.442 49 I N 2.571 123.144 120.570 0.005 0.000 2.392 49 I HA 0.656 4.826 4.170 0.000 0.000 0.295 49 I C 0.542 176.661 176.117 0.002 0.000 0.985 49 I CA -0.462 60.839 61.300 0.003 0.000 1.221 49 I CB 1.894 39.895 38.000 0.002 0.000 1.366 49 I HN 0.544 nan 8.210 nan 0.000 0.467 50 T N 3.722 118.276 114.554 0.001 0.000 2.749 50 T HA 0.358 4.708 4.350 0.000 0.000 0.310 50 T C -0.531 174.168 174.700 -0.001 0.000 1.496 50 T CA -0.643 61.456 62.100 -0.000 0.000 1.006 50 T CB 1.642 70.510 68.868 0.000 0.000 1.457 50 T HN 0.704 nan 8.240 nan 0.000 0.497 51 K N 0.771 121.170 120.400 -0.002 0.000 2.501 51 K HA 0.212 4.532 4.320 0.000 0.000 0.204 51 K C -0.769 175.829 176.600 -0.004 0.000 1.067 51 K CA -0.282 56.002 56.287 -0.003 0.000 1.060 51 K CB 0.578 33.075 32.500 -0.005 0.000 0.873 51 K HN 0.455 nan 8.250 nan 0.000 0.540 52 D N 0.633 121.030 120.400 -0.003 0.000 2.422 52 D HA 0.103 4.743 4.640 0.000 0.000 0.227 52 D C 1.280 177.577 176.300 -0.005 0.000 1.190 52 D CA -0.100 53.898 54.000 -0.004 0.000 0.905 52 D CB 0.985 41.783 40.800 -0.003 0.000 1.034 52 D HN 0.207 nan 8.370 nan 0.000 0.507 53 G N 2.540 111.336 108.800 -0.006 0.000 2.574 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 53 G C 1.631 176.527 174.900 -0.008 0.000 1.173 53 G CA 1.039 46.136 45.100 -0.006 0.000 0.772 53 G HN 0.488 nan 8.290 nan 0.000 0.585 54 V N 0.776 120.685 119.914 -0.009 0.000 2.317 54 V HA -0.255 3.865 4.120 0.000 0.000 0.251 54 V C 3.135 179.223 176.094 -0.009 0.000 1.065 54 V CA 2.473 64.767 62.300 -0.011 0.000 1.049 54 V CB -0.710 31.106 31.823 -0.012 0.000 0.651 54 V HN 0.411 nan 8.190 nan 0.000 0.450 55 S N -0.703 114.994 115.700 -0.006 0.000 2.345 55 S HA -0.152 4.318 4.470 0.000 0.000 0.220 55 S C 1.982 176.579 174.600 -0.005 0.000 1.031 55 S CA 1.448 59.645 58.200 -0.005 0.000 0.996 55 S CB -0.219 62.980 63.200 -0.003 0.000 0.882 55 S HN 0.347 nan 8.310 nan 0.000 0.445 56 V N 2.401 122.313 119.914 -0.004 0.000 2.215 56 V HA -0.333 3.787 4.120 0.000 0.000 0.249 56 V C 2.664 178.755 176.094 -0.006 0.000 1.054 56 V CA 2.065 64.363 62.300 -0.004 0.000 1.012 56 V CB -1.419 30.402 31.823 -0.004 0.000 0.639 56 V HN 0.561 nan 8.190 nan 0.000 0.448 57 A N -0.025 122.790 122.820 -0.007 0.000 1.882 57 A HA -0.413 3.907 4.320 0.000 0.000 0.220 57 A C 2.343 179.920 177.584 -0.011 0.000 1.253 57 A CA 3.102 55.133 52.037 -0.010 0.000 0.664 57 A CB -0.927 18.066 19.000 -0.013 0.000 0.838 57 A HN 0.566 nan 8.150 nan 0.000 0.460 58 R N -0.692 119.801 120.500 -0.011 0.000 2.178 58 R HA -0.267 4.073 4.340 0.000 0.000 0.257 58 R C 1.818 178.112 176.300 -0.010 0.000 1.163 58 R CA 2.259 58.352 56.100 -0.012 0.000 0.981 58 R CB -0.257 30.037 30.300 -0.011 0.000 0.878 58 R HN 0.545 nan 8.270 nan 0.000 0.454 59 E N -0.198 119.997 120.200 -0.007 0.000 2.385 59 E HA 0.080 4.430 4.350 0.000 0.000 0.194 59 E C -0.154 176.443 176.600 -0.006 0.000 1.013 59 E CA 0.080 56.476 56.400 -0.005 0.000 0.866 59 E CB 0.229 29.927 29.700 -0.002 0.000 0.832 59 E HN 0.218 nan 8.360 nan 0.000 0.500 60 I N 2.112 122.678 120.570 -0.007 0.000 2.517 60 I HA 0.116 4.286 4.170 0.000 0.000 0.285 60 I C 0.169 176.281 176.117 -0.007 0.000 1.106 60 I CA 0.501 61.798 61.300 -0.006 0.000 1.402 60 I CB 0.086 38.083 38.000 -0.005 0.000 1.399 60 I HN 0.086 nan 8.210 nan 0.000 0.535 61 E N 7.553 127.749 120.200 -0.006 0.000 2.415 61 E HA 0.368 4.718 4.350 0.000 0.000 0.302 61 E C -1.733 174.864 176.600 -0.006 0.000 0.907 61 E CA -0.543 55.853 56.400 -0.007 0.000 0.798 61 E CB 1.361 31.055 29.700 -0.010 0.000 1.315 61 E HN 0.463 nan 8.360 nan 0.000 0.396 62 L N 3.294 124.515 121.223 -0.003 0.000 2.421 62 L HA 0.365 4.705 4.340 0.000 0.000 0.263 62 L C 1.661 178.529 176.870 -0.005 0.000 1.122 62 L CA -0.377 54.464 54.840 0.000 0.000 0.804 62 L CB 0.939 43.004 42.059 0.010 0.000 1.150 62 L HN 0.733 nan 8.230 nan 0.000 0.457 63 E N 0.515 120.713 120.200 -0.003 0.000 2.051 63 E HA -0.161 4.189 4.350 0.000 0.000 0.189 63 E C 0.526 177.120 176.600 -0.011 0.000 0.979 63 E CA 0.355 56.749 56.400 -0.009 0.000 0.803 63 E CB 0.236 29.933 29.700 -0.005 0.000 0.761 63 E HN 0.675 nan 8.360 nan 0.000 0.451 64 D N 1.635 122.040 120.400 0.008 0.000 2.363 64 D HA -0.029 4.611 4.640 0.000 0.000 0.263 64 D C -0.498 175.808 176.300 0.011 0.000 1.258 64 D CA 0.228 54.242 54.000 0.023 0.000 0.907 64 D CB 0.530 41.367 40.800 0.062 0.000 1.107 64 D HN 0.078 nan 8.370 nan 0.000 0.495 65 K N 2.643 123.001 120.400 -0.070 0.000 2.188 65 K HA 0.051 4.371 4.320 0.000 0.000 0.246 65 K C 0.716 177.302 176.600 -0.024 0.000 1.026 65 K CA -0.477 55.724 56.287 -0.143 0.000 0.871 65 K CB 0.552 32.854 32.500 -0.329 0.000 1.042 65 K HN 0.369 nan 8.250 nan 0.000 0.509 66 F N -1.181 118.759 119.950 -0.017 0.000 2.530 66 F HA -0.377 4.150 4.527 -0.000 0.000 0.737 66 F C 1.817 177.608 175.800 -0.015 0.000 0.486 66 F CA 1.934 59.922 58.000 -0.019 0.000 0.768 66 F CB -1.381 37.610 39.000 -0.015 0.000 1.622 66 F HN 0.724 nan 8.300 nan 0.000 0.275 67 E N 0.087 120.420 120.200 0.222 0.000 2.038 67 E HA -0.258 4.092 4.350 0.000 0.000 0.195 67 E C 1.616 178.258 176.600 0.071 0.000 1.000 67 E CA 1.559 58.023 56.400 0.108 0.000 0.803 67 E CB -0.410 29.338 29.700 0.080 0.000 0.750 67 E HN 0.548 nan 8.360 nan 0.000 0.448 68 N N 0.482 119.214 118.700 0.054 0.000 2.104 68 N HA -0.190 4.550 4.740 0.000 0.000 0.190 68 N C 1.798 177.323 175.510 0.024 0.000 1.024 68 N CA 1.521 54.585 53.050 0.023 0.000 0.853 68 N CB 0.007 38.493 38.487 -0.001 0.000 1.008 68 N HN 0.088 nan 8.380 nan 0.000 0.424 69 M N -0.489 119.137 119.600 0.043 0.000 2.065 69 M HA -0.088 4.392 4.480 0.000 0.000 0.259 69 M C 2.367 178.688 176.300 0.034 0.000 1.071 69 M CA 1.845 57.169 55.300 0.040 0.000 1.109 69 M CB -1.192 31.456 32.600 0.079 0.000 1.313 69 M HN 0.334 nan 8.290 nan 0.000 0.408 70 G N 0.285 109.114 108.800 0.048 0.000 2.606 70 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 70 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 70 G C 1.611 176.520 174.900 0.014 0.000 1.152 70 G CA 1.765 46.881 45.100 0.028 0.000 0.765 70 G HN 0.588 nan 8.290 nan 0.000 0.595 71 A N -0.199 122.629 122.820 0.014 0.000 1.845 71 A HA -0.090 4.230 4.320 0.000 0.000 0.215 71 A C 2.413 179.994 177.584 -0.005 0.000 1.195 71 A CA 2.157 54.196 52.037 0.004 0.000 0.616 71 A CB -0.555 18.448 19.000 0.005 0.000 0.832 71 A HN 0.329 nan 8.150 nan 0.000 0.443 72 Q N -0.505 119.293 119.800 -0.005 0.000 2.152 72 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 72 Q C 2.145 178.133 176.000 -0.020 0.000 0.985 72 Q CA 1.819 57.614 55.803 -0.013 0.000 0.863 72 Q CB -0.624 28.107 28.738 -0.012 0.000 0.904 72 Q HN 0.797 nan 8.270 nan 0.000 0.422 73 M N -0.461 119.130 119.600 -0.014 0.000 2.080 73 M HA -0.168 4.312 4.480 0.000 0.000 0.260 73 M C 2.300 178.581 176.300 -0.032 0.000 1.068 73 M CA 1.274 56.563 55.300 -0.019 0.000 1.109 73 M CB -0.418 32.178 32.600 -0.007 0.000 1.342 73 M HN -0.016 nan 8.290 nan 0.000 0.405 74 V N 0.545 120.444 119.914 -0.024 0.000 2.244 74 V HA -0.272 3.848 4.120 0.000 0.000 0.244 74 V C 2.197 178.263 176.094 -0.047 0.000 1.042 74 V CA 1.878 64.161 62.300 -0.029 0.000 1.006 74 V CB -0.775 31.039 31.823 -0.015 0.000 0.641 74 V HN 0.426 nan 8.190 nan 0.000 0.446 75 K N -0.136 120.241 120.400 -0.038 0.000 2.107 75 K HA -0.326 3.994 4.320 0.000 0.000 0.211 75 K C 2.204 178.763 176.600 -0.068 0.000 1.049 75 K CA 2.282 58.543 56.287 -0.044 0.000 0.927 75 K CB -0.314 32.167 32.500 -0.032 0.000 0.714 75 K HN 0.594 nan 8.250 nan 0.000 0.452 76 E N 0.701 120.858 120.200 -0.071 0.000 2.023 76 E HA -0.210 4.140 4.350 0.000 0.000 0.196 76 E C 2.048 178.550 176.600 -0.165 0.000 1.003 76 E CA 1.542 57.886 56.400 -0.094 0.000 0.809 76 E CB -0.036 29.618 29.700 -0.077 0.000 0.755 76 E HN 0.161 nan 8.360 nan 0.000 0.449 77 V N 0.600 120.396 119.914 -0.196 0.000 2.453 77 V HA -0.126 3.994 4.120 0.000 0.000 0.247 77 V C 2.206 178.065 176.094 -0.391 0.000 1.048 77 V CA 1.902 63.975 62.300 -0.377 0.000 1.049 77 V CB -0.303 31.339 31.823 -0.302 0.000 0.672 77 V HN 0.448 nan 8.190 nan 0.000 0.457 78 A N -0.889 121.820 122.820 -0.185 0.000 2.019 78 A HA -0.190 4.130 4.320 0.000 0.000 0.219 78 A C 2.512 180.032 177.584 -0.106 0.000 1.164 78 A CA 2.170 54.144 52.037 -0.105 0.000 0.644 78 A CB -0.767 18.203 19.000 -0.050 0.000 0.805 78 A HN 0.608 nan 8.150 nan 0.000 0.449 79 S N -0.343 115.280 115.700 -0.129 0.000 2.345 79 S HA -0.145 4.325 4.470 0.000 0.000 0.219 79 S C 2.008 176.539 174.600 -0.116 0.000 1.031 79 S CA 1.453 59.595 58.200 -0.096 0.000 0.984 79 S CB -0.324 62.828 63.200 -0.080 0.000 0.874 79 S HN 0.591 nan 8.310 nan 0.000 0.451 80 K N 1.199 121.467 120.400 -0.219 0.000 2.127 80 K HA -0.174 4.146 4.320 0.000 0.000 0.208 80 K C 2.307 178.884 176.600 -0.037 0.000 1.047 80 K CA 1.277 57.428 56.287 -0.226 0.000 0.927 80 K CB -0.536 31.641 32.500 -0.538 0.000 0.716 80 K HN 0.472 nan 8.250 nan 0.000 0.450 81 A N 2.490 125.269 122.820 -0.068 0.000 1.842 81 A HA -0.286 4.034 4.320 0.000 0.000 0.217 81 A C 2.093 179.760 177.584 0.138 0.000 1.206 81 A CA 1.989 54.211 52.037 0.308 0.000 0.630 81 A CB -0.958 18.194 19.000 0.253 0.000 0.839 81 A HN 0.384 nan 8.150 nan 0.000 0.447 82 N N 0.253 118.974 118.700 0.035 0.000 2.061 82 N HA -0.231 4.509 4.740 0.000 0.000 0.193 82 N C 1.186 176.681 175.510 -0.024 0.000 1.030 82 N CA 2.128 55.167 53.050 -0.019 0.000 0.856 82 N CB -0.564 37.896 38.487 -0.045 0.000 1.023 82 N HN 0.404 nan 8.380 nan 0.000 0.424 83 D N 0.196 120.597 120.400 0.001 0.000 2.172 83 D HA -0.118 4.522 4.640 0.000 0.000 0.196 83 D C 0.623 176.949 176.300 0.043 0.000 0.999 83 D CA 1.407 55.416 54.000 0.016 0.000 0.856 83 D CB -0.271 40.540 40.800 0.018 0.000 0.934 83 D HN 0.451 nan 8.370 nan 0.000 0.453 84 A N -1.352 121.517 122.820 0.082 0.000 2.965 84 A HA 0.693 5.013 4.320 0.000 0.000 0.304 84 A C 0.822 178.437 177.584 0.052 0.000 1.214 84 A CA 0.474 52.560 52.037 0.082 0.000 0.977 84 A CB 0.404 19.476 19.000 0.120 0.000 1.127 84 A HN 0.111 nan 8.150 nan 0.000 0.572 85 A N -2.346 120.482 122.820 0.014 0.000 2.558 85 A HA 0.442 4.762 4.320 0.000 0.000 0.153 85 A C 1.530 179.069 177.584 -0.074 0.000 1.751 85 A CA 0.939 52.974 52.037 -0.004 0.000 1.222 85 A CB -0.717 18.289 19.000 0.010 0.000 1.413 85 A HN 2.044 nan 8.150 nan 0.000 0.398 86 G N -0.905 107.777 108.800 -0.196 0.000 2.199 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 86 G C -0.106 174.649 174.900 -0.242 0.000 0.982 86 G CA 0.948 45.777 45.100 -0.452 0.000 0.632 86 G HN 1.116 nan 8.290 nan 0.000 0.529 87 D N -2.920 117.412 120.400 -0.114 0.000 2.809 87 D HA 0.490 5.130 4.640 0.000 0.000 0.336 87 D C 1.086 177.372 176.300 -0.023 0.000 1.367 87 D CA 1.046 55.009 54.000 -0.062 0.000 0.815 87 D CB 0.568 41.342 40.800 -0.043 0.000 1.381 87 D HN 1.312 nan 8.370 nan 0.000 0.471 88 G N -0.467 108.327 108.800 -0.011 0.000 2.258 88 G HA2 -0.344 3.616 3.960 0.000 0.000 0.233 88 G HA3 -0.344 3.616 3.960 0.000 0.000 0.233 88 G C 1.164 176.070 174.900 0.011 0.000 1.006 88 G CA 1.238 46.343 45.100 0.008 0.000 0.620 88 G HN 0.589 nan 8.290 nan 0.000 0.511 89 T N 1.182 115.736 114.554 -0.000 0.000 2.656 89 T HA -0.307 4.043 4.350 0.000 0.000 0.262 89 T C 2.331 177.028 174.700 -0.004 0.000 1.070 89 T CA 3.010 65.106 62.100 -0.007 0.000 1.160 89 T CB -0.998 67.858 68.868 -0.019 0.000 0.855 89 T HN 0.636 nan 8.240 nan 0.000 0.456 90 T N 1.595 116.146 114.554 -0.004 0.000 2.612 90 T HA -0.106 4.244 4.350 0.000 0.000 0.259 90 T C 2.325 177.027 174.700 0.004 0.000 1.065 90 T CA 1.750 63.849 62.100 -0.002 0.000 1.167 90 T CB -1.061 67.805 68.868 -0.003 0.000 0.863 90 T HN 0.433 nan 8.240 nan 0.000 0.407 91 T N 2.359 116.917 114.554 0.007 0.000 2.624 91 T HA -0.278 4.072 4.350 0.000 0.000 0.266 91 T C 2.259 176.971 174.700 0.019 0.000 1.050 91 T CA 1.775 63.883 62.100 0.012 0.000 1.163 91 T CB -0.890 67.986 68.868 0.012 0.000 0.861 91 T HN 0.473 nan 8.240 nan 0.000 0.443 92 A N 1.118 123.955 122.820 0.028 0.000 1.869 92 A HA -0.237 4.083 4.320 0.000 0.000 0.218 92 A C 2.583 180.184 177.584 0.028 0.000 1.203 92 A CA 2.724 54.787 52.037 0.043 0.000 0.638 92 A CB -1.554 17.482 19.000 0.060 0.000 0.831 92 A HN 0.535 nan 8.150 nan 0.000 0.450 93 T N -0.132 114.430 114.554 0.014 0.000 2.624 93 T HA -0.194 4.156 4.350 0.000 0.000 0.268 93 T C 1.893 176.599 174.700 0.010 0.000 1.041 93 T CA 1.956 64.060 62.100 0.006 0.000 1.159 93 T CB -0.775 68.092 68.868 -0.001 0.000 0.863 93 T HN 0.208 nan 8.240 nan 0.000 0.434 94 V N 1.623 121.543 119.914 0.010 0.000 2.231 94 V HA -0.226 3.894 4.120 0.000 0.000 0.250 94 V C 2.534 178.636 176.094 0.013 0.000 1.058 94 V CA 1.888 64.194 62.300 0.010 0.000 1.022 94 V CB -0.902 30.927 31.823 0.010 0.000 0.640 94 V HN 0.420 nan 8.190 nan 0.000 0.445 95 L N -0.029 121.204 121.223 0.017 0.000 2.012 95 L HA -0.185 4.155 4.340 0.000 0.000 0.210 95 L C 2.811 179.693 176.870 0.020 0.000 1.073 95 L CA 1.633 56.484 54.840 0.020 0.000 0.748 95 L CB -0.997 41.077 42.059 0.025 0.000 0.891 95 L HN 0.370 nan 8.230 nan 0.000 0.431 96 A N -0.352 122.482 122.820 0.023 0.000 1.909 96 A HA -0.387 3.933 4.320 0.000 0.000 0.221 96 A C 2.270 179.863 177.584 0.015 0.000 1.223 96 A CA 2.563 54.613 52.037 0.021 0.000 0.658 96 A CB -0.874 18.136 19.000 0.017 0.000 0.831 96 A HN 0.560 nan 8.150 nan 0.000 0.462 97 Q N -0.936 118.871 119.800 0.012 0.000 1.975 97 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 97 Q C 2.296 178.302 176.000 0.010 0.000 0.990 97 Q CA 1.947 57.756 55.803 0.009 0.000 0.845 97 Q CB -0.472 28.270 28.738 0.008 0.000 0.913 97 Q HN 0.624 nan 8.270 nan 0.000 0.420 98 A N 1.125 123.951 122.820 0.011 0.000 1.887 98 A HA -0.325 3.995 4.320 0.000 0.000 0.225 98 A C 2.005 179.595 177.584 0.010 0.000 1.464 98 A CA 2.461 54.504 52.037 0.011 0.000 0.717 98 A CB -1.430 17.577 19.000 0.012 0.000 0.848 98 A HN 0.564 nan 8.150 nan 0.000 0.477 99 I N -0.527 120.050 120.570 0.012 0.000 2.058 99 I HA -0.300 3.870 4.170 0.000 0.000 0.235 99 I C 2.414 178.537 176.117 0.010 0.000 1.053 99 I CA 1.926 63.233 61.300 0.012 0.000 1.313 99 I CB -0.587 37.422 38.000 0.015 0.000 1.039 99 I HN 0.398 nan 8.210 nan 0.000 0.396 100 I N 0.606 121.183 120.570 0.011 0.000 2.182 100 I HA -0.389 3.781 4.170 0.000 0.000 0.248 100 I C 2.572 178.692 176.117 0.006 0.000 1.073 100 I CA 1.995 63.300 61.300 0.008 0.000 1.335 100 I CB -0.945 37.059 38.000 0.008 0.000 1.031 100 I HN 0.403 nan 8.210 nan 0.000 0.420 101 T N 0.109 114.667 114.554 0.006 0.000 2.595 101 T HA -0.166 4.184 4.350 0.000 0.000 0.264 101 T C 1.810 176.513 174.700 0.004 0.000 1.058 101 T CA 1.364 63.466 62.100 0.005 0.000 1.166 101 T CB -0.232 68.640 68.868 0.005 0.000 0.863 101 T HN 0.316 nan 8.240 nan 0.000 0.415 102 E N 0.978 121.181 120.200 0.005 0.000 2.007 102 E HA -0.063 4.287 4.350 0.000 0.000 0.194 102 E C 2.674 179.277 176.600 0.004 0.000 0.999 102 E CA 1.409 57.812 56.400 0.005 0.000 0.811 102 E CB -1.166 28.537 29.700 0.006 0.000 0.762 102 E HN 0.549 nan 8.360 nan 0.000 0.450 103 G N 1.095 109.898 108.800 0.005 0.000 2.485 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 103 G C 1.500 176.402 174.900 0.004 0.000 1.115 103 G CA 0.647 45.750 45.100 0.005 0.000 0.751 103 G HN 0.149 nan 8.290 nan 0.000 0.567 104 L N -0.182 121.042 121.223 0.003 0.000 2.418 104 L HA 0.268 4.608 4.340 0.000 0.000 0.218 104 L C 2.570 179.441 176.870 0.000 0.000 1.125 104 L CA 1.099 55.939 54.840 0.001 0.000 0.835 104 L CB -0.162 41.897 42.059 -0.000 0.000 0.953 104 L HN 0.162 nan 8.230 nan 0.000 0.454 105 K N -1.059 119.341 120.400 0.001 0.000 2.044 105 K HA 0.009 4.329 4.320 0.000 0.000 0.204 105 K C 2.131 178.732 176.600 0.001 0.000 1.049 105 K CA 1.051 57.339 56.287 0.001 0.000 0.945 105 K CB -0.243 32.258 32.500 0.001 0.000 0.724 105 K HN 0.278 nan 8.250 nan 0.000 0.440 106 A N 1.779 124.600 122.820 0.002 0.000 1.859 106 A HA -0.202 4.118 4.320 0.000 0.000 0.217 106 A C 2.473 180.058 177.584 0.002 0.000 1.198 106 A CA 2.394 54.432 52.037 0.002 0.000 0.629 106 A CB -1.297 17.705 19.000 0.003 0.000 0.830 106 A HN 0.197 nan 8.150 nan 0.000 0.446 107 V N -2.078 117.837 119.914 0.002 0.000 2.278 107 V HA -0.216 3.904 4.120 0.000 0.000 0.251 107 V C 2.524 178.618 176.094 0.001 0.000 1.062 107 V CA 2.347 64.649 62.300 0.002 0.000 1.038 107 V CB -1.692 30.132 31.823 0.002 0.000 0.646 107 V HN 0.655 nan 8.190 nan 0.000 0.447 108 A N 0.053 122.873 122.820 -0.000 0.000 2.168 108 A HA 0.441 4.761 4.320 0.000 0.000 0.215 108 A C 2.279 179.862 177.584 -0.001 0.000 1.152 108 A CA 1.441 53.477 52.037 -0.001 0.000 0.716 108 A CB -0.664 18.334 19.000 -0.003 0.000 0.794 108 A HN 1.008 nan 8.150 nan 0.000 0.465 109 A N -2.085 120.735 122.820 -0.001 0.000 2.132 109 A HA 0.436 4.756 4.320 0.000 0.000 0.213 109 A C 1.739 179.323 177.584 -0.001 0.000 1.154 109 A CA 1.473 53.509 52.037 -0.001 0.000 0.753 109 A CB -0.281 18.719 19.000 0.000 0.000 0.826 109 A HN 1.555 nan 8.150 nan 0.000 0.469 110 G N -2.032 106.768 108.800 -0.000 0.000 2.624 110 G HA2 -0.137 3.824 3.960 0.000 0.000 0.190 110 G HA3 -0.137 3.824 3.960 0.000 0.000 0.190 110 G C 0.294 175.195 174.900 0.001 0.000 1.008 110 G CA -0.050 45.050 45.100 -0.000 0.000 0.731 110 G HN 0.261 nan 8.290 nan 0.000 0.478 111 M N 1.506 121.107 119.600 0.001 0.000 2.240 111 M HA 0.208 4.688 4.480 0.000 0.000 0.317 111 M C 0.745 177.047 176.300 0.003 0.000 1.087 111 M CA -0.073 55.229 55.300 0.002 0.000 1.176 111 M CB 0.229 32.830 32.600 0.002 0.000 1.439 111 M HN 0.289 nan 8.290 nan 0.000 0.452 112 N N 2.145 120.847 118.700 0.003 0.000 2.470 112 N HA 0.125 4.865 4.740 0.000 0.000 0.268 112 N C -2.260 173.253 175.510 0.005 0.000 1.136 112 N CA -1.444 51.608 53.050 0.004 0.000 0.961 112 N CB 1.261 39.751 38.487 0.004 0.000 1.067 112 N HN 0.244 nan 8.380 nan 0.000 0.468 113 P HA -0.044 nan 4.420 nan 0.000 0.215 113 P C 1.530 178.834 177.300 0.007 0.000 1.157 113 P CA 0.947 64.050 63.100 0.006 0.000 0.859 113 P CB 0.180 31.885 31.700 0.007 0.000 0.786 114 M N -0.146 119.458 119.600 0.007 0.000 2.089 114 M HA -0.202 4.278 4.480 0.000 0.000 0.257 114 M C 1.421 177.724 176.300 0.006 0.000 1.071 114 M CA 1.854 57.159 55.300 0.007 0.000 1.096 114 M CB -1.262 31.343 32.600 0.007 0.000 1.330 114 M HN -0.133 nan 8.290 nan 0.000 0.403 115 D N -0.656 119.748 120.400 0.005 0.000 2.091 115 D HA -0.103 4.537 4.640 0.000 0.000 0.199 115 D C 2.141 178.444 176.300 0.005 0.000 0.980 115 D CA 1.308 55.311 54.000 0.005 0.000 0.831 115 D CB -0.439 40.363 40.800 0.004 0.000 0.987 115 D HN 0.344 nan 8.370 nan 0.000 0.460 116 L N 1.075 122.302 121.223 0.005 0.000 2.010 116 L HA -0.279 4.061 4.340 0.000 0.000 0.219 116 L C 2.623 179.497 176.870 0.007 0.000 1.077 116 L CA 1.614 56.457 54.840 0.006 0.000 0.773 116 L CB -0.613 41.449 42.059 0.006 0.000 0.892 116 L HN 0.062 nan 8.230 nan 0.000 0.436 117 K N 0.461 120.865 120.400 0.007 0.000 1.987 117 K HA -0.289 4.031 4.320 0.000 0.000 0.216 117 K C 2.309 178.913 176.600 0.008 0.000 1.051 117 K CA 2.020 58.312 56.287 0.009 0.000 0.942 117 K CB -0.220 32.286 32.500 0.009 0.000 0.722 117 K HN 0.083 nan 8.250 nan 0.000 0.444 118 R N -0.167 120.337 120.500 0.007 0.000 2.136 118 R HA -0.190 4.150 4.340 0.000 0.000 0.242 118 R C 2.383 178.687 176.300 0.005 0.000 1.131 118 R CA 2.226 58.329 56.100 0.006 0.000 0.937 118 R CB -1.017 29.286 30.300 0.005 0.000 0.863 118 R HN 0.512 nan 8.270 nan 0.000 0.435 119 G N 0.856 109.659 108.800 0.005 0.000 2.513 119 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 119 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 119 G C 1.487 176.391 174.900 0.005 0.000 1.160 119 G CA 1.333 46.436 45.100 0.005 0.000 0.767 119 G HN 0.338 nan 8.290 nan 0.000 0.571 120 I N 0.925 121.499 120.570 0.006 0.000 2.058 120 I HA -0.180 3.990 4.170 0.000 0.000 0.235 120 I C 2.495 178.616 176.117 0.006 0.000 1.053 120 I CA 1.586 62.890 61.300 0.007 0.000 1.313 120 I CB -0.433 37.573 38.000 0.009 0.000 1.039 120 I HN 0.114 nan 8.210 nan 0.000 0.396 121 D N 0.947 121.351 120.400 0.007 0.000 2.200 121 D HA -0.306 4.334 4.640 0.000 0.000 0.192 121 D C 1.951 178.252 176.300 0.002 0.000 1.008 121 D CA 1.754 55.757 54.000 0.004 0.000 0.872 121 D CB -0.398 40.404 40.800 0.005 0.000 0.923 121 D HN 0.384 nan 8.370 nan 0.000 0.447 122 K N 0.832 121.234 120.400 0.002 0.000 1.978 122 K HA -0.173 4.147 4.320 0.000 0.000 0.214 122 K C 2.231 178.832 176.600 0.002 0.000 1.049 122 K CA 1.607 57.895 56.287 0.002 0.000 0.939 122 K CB -0.226 32.276 32.500 0.002 0.000 0.721 122 K HN 0.041 nan 8.250 nan 0.000 0.441 123 A N 0.824 123.646 122.820 0.003 0.000 1.896 123 A HA -0.223 4.097 4.320 0.000 0.000 0.220 123 A C 2.297 179.883 177.584 0.003 0.000 1.206 123 A CA 2.396 54.436 52.037 0.004 0.000 0.647 123 A CB -1.125 17.878 19.000 0.006 0.000 0.828 123 A HN 0.239 nan 8.150 nan 0.000 0.455 124 V N -0.442 119.473 119.914 0.002 0.000 2.214 124 V HA -0.308 3.812 4.120 0.000 0.000 0.245 124 V C 2.653 178.744 176.094 -0.005 0.000 1.047 124 V CA 2.682 64.981 62.300 -0.001 0.000 0.998 124 V CB -1.678 30.143 31.823 -0.003 0.000 0.633 124 V HN 0.656 nan 8.190 nan 0.000 0.446 125 T N 0.632 115.182 114.554 -0.006 0.000 2.602 125 T HA -0.387 3.963 4.350 0.000 0.000 0.264 125 T C 1.956 176.652 174.700 -0.006 0.000 1.085 125 T CA 2.539 64.635 62.100 -0.008 0.000 1.164 125 T CB -0.745 68.120 68.868 -0.005 0.000 0.860 125 T HN 0.645 nan 8.240 nan 0.000 0.442 126 A N 1.424 124.242 122.820 -0.002 0.000 1.858 126 A HA 0.153 4.473 4.320 0.000 0.000 0.216 126 A C 2.726 180.310 177.584 0.000 0.000 1.190 126 A CA 2.192 54.229 52.037 -0.000 0.000 0.617 126 A CB -1.313 17.688 19.000 0.002 0.000 0.827 126 A HN 0.592 nan 8.150 nan 0.000 0.443 127 A N -0.538 122.283 122.820 0.001 0.000 1.940 127 A HA -0.036 4.284 4.320 0.000 0.000 0.219 127 A C 2.188 179.771 177.584 -0.001 0.000 1.176 127 A CA 1.889 53.928 52.037 0.002 0.000 0.631 127 A CB -0.985 18.017 19.000 0.003 0.000 0.814 127 A HN 0.473 nan 8.150 nan 0.000 0.446 128 V N -0.292 119.618 119.914 -0.006 0.000 2.407 128 V HA -0.243 3.877 4.120 0.000 0.000 0.248 128 V C 2.512 178.602 176.094 -0.007 0.000 1.055 128 V CA 2.331 64.625 62.300 -0.011 0.000 1.049 128 V CB -0.790 31.022 31.823 -0.019 0.000 0.662 128 V HN 0.537 nan 8.190 nan 0.000 0.455 129 E N 0.229 120.426 120.200 -0.005 0.000 2.017 129 E HA -0.164 4.186 4.350 0.000 0.000 0.193 129 E C 2.328 178.928 176.600 0.001 0.000 0.997 129 E CA 1.103 57.502 56.400 -0.002 0.000 0.804 129 E CB -0.353 29.346 29.700 -0.001 0.000 0.757 129 E HN 0.508 nan 8.360 nan 0.000 0.448 130 E N 0.133 120.335 120.200 0.003 0.000 2.136 130 E HA -0.249 4.101 4.350 0.000 0.000 0.202 130 E C 2.137 178.742 176.600 0.008 0.000 1.019 130 E CA 0.906 57.310 56.400 0.007 0.000 0.819 130 E CB -0.426 29.279 29.700 0.009 0.000 0.739 130 E HN 0.169 nan 8.360 nan 0.000 0.458 131 L N 1.410 122.636 121.223 0.005 0.000 2.012 131 L HA -0.214 4.126 4.340 0.000 0.000 0.210 131 L C 2.250 179.123 176.870 0.005 0.000 1.073 131 L CA 1.819 56.662 54.840 0.005 0.000 0.748 131 L CB -0.369 41.690 42.059 0.000 0.000 0.891 131 L HN 0.054 nan 8.230 nan 0.000 0.431 132 K N -1.038 119.363 120.400 0.002 0.000 2.044 132 K HA -0.209 4.111 4.320 0.000 0.000 0.210 132 K C 2.081 178.684 176.600 0.006 0.000 1.049 132 K CA 1.486 57.775 56.287 0.002 0.000 0.927 132 K CB -0.508 31.992 32.500 0.000 0.000 0.713 132 K HN 0.398 nan 8.250 nan 0.000 0.443 133 A N 1.865 124.689 122.820 0.007 0.000 1.841 133 A HA -0.193 4.127 4.320 0.000 0.000 0.216 133 A C 2.188 179.779 177.584 0.012 0.000 1.199 133 A CA 1.485 53.528 52.037 0.009 0.000 0.621 133 A CB -0.816 18.190 19.000 0.009 0.000 0.835 133 A HN 0.253 nan 8.150 nan 0.000 0.445 134 L N 0.627 121.858 121.223 0.014 0.000 2.081 134 L HA -0.055 4.285 4.340 0.000 0.000 0.212 134 L C 1.575 178.455 176.870 0.017 0.000 1.080 134 L CA 1.760 56.611 54.840 0.018 0.000 0.754 134 L CB -0.966 41.105 42.059 0.020 0.000 0.893 134 L HN 0.336 nan 8.230 nan 0.000 0.433 135 S N -0.635 115.072 115.700 0.013 0.000 2.626 135 S HA 0.079 4.549 4.470 0.000 0.000 0.303 135 S C -0.155 174.453 174.600 0.012 0.000 1.256 135 S CA -0.382 57.824 58.200 0.011 0.000 1.069 135 S CB -0.149 63.056 63.200 0.008 0.000 0.807 135 S HN 0.127 nan 8.310 nan 0.000 0.500 136 V N 9.190 129.112 119.914 0.013 0.000 2.370 136 V HA 0.356 4.476 4.120 0.000 0.000 0.283 136 V C -1.863 174.237 176.094 0.011 0.000 1.023 136 V CA -1.860 60.448 62.300 0.013 0.000 0.857 136 V CB 1.081 32.913 31.823 0.015 0.000 0.985 136 V HN 0.763 nan 8.190 nan 0.000 0.443 137 P HA 0.013 nan 4.420 nan 0.000 0.271 137 P C -0.507 176.799 177.300 0.010 0.000 1.228 137 P CA -0.022 63.084 63.100 0.009 0.000 0.797 137 P CB 0.345 32.050 31.700 0.008 0.000 0.914 138 C N 1.107 120.412 119.300 0.009 0.000 3.102 138 C HA 0.512 4.972 4.460 0.000 0.000 0.363 138 C C 0.831 175.826 174.990 0.008 0.000 1.048 138 C CA 0.377 59.400 59.018 0.009 0.000 1.330 138 C CB -0.762 26.984 27.740 0.010 0.000 1.771 138 C HN 0.625 nan 8.230 nan 0.000 0.526 139 S N 2.751 118.455 115.700 0.007 0.000 3.608 139 S HA 0.211 4.681 4.470 0.000 0.000 0.234 139 S C 0.193 174.797 174.600 0.006 0.000 1.077 139 S CA 0.748 58.952 58.200 0.007 0.000 0.827 139 S CB -0.214 62.989 63.200 0.006 0.000 0.964 139 S HN 0.946 nan 8.310 nan 0.000 0.547 140 D N 1.962 122.366 120.400 0.005 0.000 2.443 140 D HA 0.108 4.748 4.640 0.000 0.000 0.234 140 D C 0.805 177.107 176.300 0.004 0.000 1.172 140 D CA 0.408 54.410 54.000 0.004 0.000 0.878 140 D CB 0.277 41.080 40.800 0.004 0.000 1.204 140 D HN 0.139 nan 8.370 nan 0.000 0.453 141 S N 0.398 116.100 115.700 0.003 0.000 2.462 141 S HA -0.212 4.258 4.470 0.000 0.000 0.243 141 S C 1.512 176.113 174.600 0.003 0.000 1.003 141 S CA 1.276 59.477 58.200 0.002 0.000 0.970 141 S CB -0.276 62.925 63.200 0.001 0.000 0.762 141 S HN 0.639 nan 8.310 nan 0.000 0.510 142 K N 1.632 122.034 120.400 0.003 0.000 1.973 142 K HA -0.039 4.281 4.320 0.000 0.000 0.210 142 K C 2.325 178.928 176.600 0.005 0.000 1.045 142 K CA 1.219 57.508 56.287 0.004 0.000 0.937 142 K CB -0.458 32.045 32.500 0.004 0.000 0.721 142 K HN 0.263 nan 8.250 nan 0.000 0.438 143 A N 1.608 124.431 122.820 0.005 0.000 1.986 143 A HA -0.163 4.157 4.320 0.000 0.000 0.220 143 A C 2.046 179.634 177.584 0.007 0.000 1.171 143 A CA 1.450 53.491 52.037 0.007 0.000 0.640 143 A CB -0.571 18.434 19.000 0.007 0.000 0.811 143 A HN 0.354 nan 8.150 nan 0.000 0.451 144 I N -0.150 120.423 120.570 0.006 0.000 2.133 144 I HA -0.214 3.956 4.170 0.000 0.000 0.238 144 I C 2.953 179.073 176.117 0.004 0.000 1.074 144 I CA 1.537 62.840 61.300 0.005 0.000 1.342 144 I CB -1.740 36.262 38.000 0.004 0.000 1.053 144 I HN 0.350 nan 8.210 nan 0.000 0.404 145 A N -0.023 122.799 122.820 0.003 0.000 1.972 145 A HA -0.252 4.068 4.320 0.000 0.000 0.219 145 A C 2.214 179.800 177.584 0.003 0.000 1.169 145 A CA 1.704 53.742 52.037 0.002 0.000 0.635 145 A CB -0.578 18.423 19.000 0.001 0.000 0.810 145 A HN 0.479 nan 8.150 nan 0.000 0.446 146 Q N 0.108 119.911 119.800 0.004 0.000 1.857 146 Q HA -0.177 4.163 4.340 0.000 0.000 0.237 146 Q C 2.049 178.052 176.000 0.005 0.000 1.004 146 Q CA 2.884 58.690 55.803 0.005 0.000 0.881 146 Q CB -1.047 27.695 28.738 0.006 0.000 0.946 146 Q HN 0.548 nan 8.270 nan 0.000 0.421 147 V N 0.480 120.398 119.914 0.007 0.000 2.370 147 V HA -0.229 3.891 4.120 0.000 0.000 0.252 147 V C 1.835 177.935 176.094 0.009 0.000 1.068 147 V CA 2.909 65.214 62.300 0.009 0.000 1.061 147 V CB -1.347 30.483 31.823 0.011 0.000 0.656 147 V HN 0.581 nan 8.190 nan 0.000 0.455 148 G N 0.021 108.826 108.800 0.008 0.000 2.552 148 G HA2 -0.374 3.586 3.960 0.000 0.000 0.216 148 G HA3 -0.374 3.586 3.960 0.000 0.000 0.216 148 G C 1.772 176.675 174.900 0.006 0.000 1.240 148 G CA 2.405 47.509 45.100 0.008 0.000 0.796 148 G HN 0.761 nan 8.290 nan 0.000 0.568 149 T N 0.226 114.782 114.554 0.003 0.000 2.760 149 T HA -0.169 4.181 4.350 0.000 0.000 0.269 149 T C 2.352 177.053 174.700 0.001 0.000 1.047 149 T CA 1.621 63.722 62.100 0.002 0.000 1.139 149 T CB -0.384 68.484 68.868 0.001 0.000 0.855 149 T HN 0.319 nan 8.240 nan 0.000 0.471 150 I N 1.206 121.777 120.570 0.002 0.000 2.133 150 I HA -0.107 4.063 4.170 0.000 0.000 0.238 150 I C 3.037 179.154 176.117 0.001 0.000 1.074 150 I CA 1.436 62.736 61.300 -0.000 0.000 1.342 150 I CB -0.736 37.264 38.000 0.000 0.000 1.053 150 I HN 0.314 nan 8.210 nan 0.000 0.404 151 S N 0.701 116.404 115.700 0.006 0.000 2.442 151 S HA -0.081 4.389 4.470 0.000 0.000 0.236 151 S C 1.898 176.505 174.600 0.010 0.000 1.007 151 S CA 1.192 59.399 58.200 0.010 0.000 0.965 151 S CB -0.219 62.993 63.200 0.020 0.000 0.773 151 S HN 0.462 nan 8.310 nan 0.000 0.504 152 A N 1.028 123.852 122.820 0.008 0.000 2.238 152 A HA 0.284 4.604 4.320 0.000 0.000 0.208 152 A C 0.697 178.282 177.584 0.002 0.000 1.177 152 A CA 0.400 52.440 52.037 0.006 0.000 0.804 152 A CB -0.839 18.163 19.000 0.004 0.000 0.823 152 A HN 0.817 nan 8.150 nan 0.000 0.482 153 N N -0.844 117.856 118.700 -0.000 0.000 2.765 153 N HA -0.230 4.510 4.740 0.000 0.000 0.254 153 N C 0.370 175.877 175.510 -0.005 0.000 1.094 153 N CA 0.305 53.353 53.050 -0.005 0.000 0.680 153 N CB -1.111 37.373 38.487 -0.005 0.000 0.902 153 N HN 0.350 nan 8.380 nan 0.000 0.557 154 S N -1.323 114.374 115.700 -0.005 0.000 2.025 154 S HA -0.276 4.194 4.470 0.000 0.000 0.231 154 S C 0.028 174.626 174.600 -0.003 0.000 1.075 154 S CA 1.411 59.608 58.200 -0.005 0.000 1.586 154 S CB -0.955 62.241 63.200 -0.007 0.000 2.055 154 S HN 0.833 nan 8.310 nan 0.000 0.569 155 D N 2.693 123.091 120.400 -0.003 0.000 2.433 155 D HA 0.021 4.661 4.640 0.000 0.000 0.274 155 D C 1.052 177.351 176.300 -0.002 0.000 1.344 155 D CA 0.621 54.620 54.000 -0.002 0.000 0.989 155 D CB 0.297 41.096 40.800 -0.002 0.000 1.116 155 D HN 0.614 nan 8.370 nan 0.000 0.533 156 E N 1.414 121.613 120.200 -0.002 0.000 2.072 156 E HA -0.181 4.169 4.350 0.000 0.000 0.191 156 E C 2.021 178.620 176.600 -0.002 0.000 0.985 156 E CA 1.561 57.960 56.400 -0.001 0.000 0.801 156 E CB -0.037 29.662 29.700 -0.001 0.000 0.750 156 E HN 0.695 nan 8.360 nan 0.000 0.452 157 T N -0.444 114.109 114.554 -0.002 0.000 2.721 157 T HA -0.197 4.153 4.350 0.000 0.000 0.268 157 T C 2.048 176.746 174.700 -0.003 0.000 1.038 157 T CA 1.559 63.657 62.100 -0.003 0.000 1.145 157 T CB -0.729 68.137 68.868 -0.003 0.000 0.858 157 T HN -0.038 nan 8.240 nan 0.000 0.459 158 V N 2.307 122.219 119.914 -0.003 0.000 2.216 158 V HA 0.028 4.148 4.120 0.000 0.000 0.243 158 V C 3.204 179.297 176.094 -0.003 0.000 1.044 158 V CA 1.916 64.214 62.300 -0.003 0.000 0.995 158 V CB -1.672 30.150 31.823 -0.002 0.000 0.633 158 V HN 0.642 nan 8.190 nan 0.000 0.446 159 G N -0.189 108.611 108.800 -0.001 0.000 2.562 159 G HA2 -0.393 3.567 3.960 0.000 0.000 0.223 159 G HA3 -0.393 3.567 3.960 0.000 0.000 0.223 159 G C 1.553 176.452 174.900 -0.002 0.000 1.102 159 G CA 1.556 46.656 45.100 -0.000 0.000 0.742 159 G HN 0.556 nan 8.290 nan 0.000 0.587 160 K N -0.245 120.154 120.400 -0.002 0.000 1.965 160 K HA -0.092 4.228 4.320 0.000 0.000 0.220 160 K C 2.487 179.085 176.600 -0.004 0.000 1.046 160 K CA 1.438 57.724 56.287 -0.003 0.000 0.974 160 K CB -0.409 32.089 32.500 -0.003 0.000 0.738 160 K HN 0.146 nan 8.250 nan 0.000 0.444 161 L N 1.629 122.849 121.223 -0.006 0.000 2.064 161 L HA -0.250 4.090 4.340 0.000 0.000 0.216 161 L C 2.348 179.212 176.870 -0.009 0.000 1.077 161 L CA 1.693 56.528 54.840 -0.008 0.000 0.766 161 L CB -0.674 41.379 42.059 -0.009 0.000 0.890 161 L HN 0.378 nan 8.230 nan 0.000 0.435 162 I N -0.841 119.724 120.570 -0.009 0.000 2.151 162 I HA -0.367 3.803 4.170 0.000 0.000 0.243 162 I C 2.636 178.749 176.117 -0.007 0.000 1.080 162 I CA 1.452 62.746 61.300 -0.010 0.000 1.339 162 I CB -0.707 37.289 38.000 -0.007 0.000 1.039 162 I HN 0.291 nan 8.210 nan 0.000 0.409 163 A N 0.555 123.373 122.820 -0.004 0.000 1.873 163 A HA -0.211 4.109 4.320 0.000 0.000 0.215 163 A C 2.212 179.793 177.584 -0.004 0.000 1.186 163 A CA 1.662 53.697 52.037 -0.003 0.000 0.616 163 A CB -0.633 18.366 19.000 -0.001 0.000 0.823 163 A HN 0.458 nan 8.150 nan 0.000 0.442 164 E N 0.017 120.214 120.200 -0.005 0.000 2.049 164 E HA -0.194 4.156 4.350 0.000 0.000 0.198 164 E C 2.356 178.952 176.600 -0.007 0.000 1.007 164 E CA 1.056 57.453 56.400 -0.006 0.000 0.809 164 E CB -0.439 29.257 29.700 -0.006 0.000 0.749 164 E HN 0.602 nan 8.360 nan 0.000 0.450 165 A N 1.844 124.659 122.820 -0.009 0.000 1.862 165 A HA -0.297 4.023 4.320 0.000 0.000 0.217 165 A C 2.270 179.848 177.584 -0.010 0.000 1.251 165 A CA 2.421 54.452 52.037 -0.011 0.000 0.673 165 A CB -0.936 18.055 19.000 -0.015 0.000 0.843 165 A HN 0.197 nan 8.150 nan 0.000 0.458 166 M N -1.043 118.552 119.600 -0.009 0.000 2.331 166 M HA -0.205 4.275 4.480 0.000 0.000 0.260 166 M C 1.583 177.881 176.300 -0.004 0.000 1.072 166 M CA 1.951 57.248 55.300 -0.006 0.000 1.065 166 M CB -0.676 31.922 32.600 -0.004 0.000 1.392 166 M HN 0.588 nan 8.290 nan 0.000 0.427 167 D N 0.226 120.624 120.400 -0.004 0.000 2.347 167 D HA -0.073 4.567 4.640 0.000 0.000 0.215 167 D C 1.926 178.224 176.300 -0.004 0.000 0.976 167 D CA 0.849 54.847 54.000 -0.003 0.000 0.884 167 D CB 0.373 41.171 40.800 -0.003 0.000 0.915 167 D HN 0.104 nan 8.370 nan 0.000 0.526 168 K N -0.422 119.975 120.400 -0.005 0.000 2.159 168 K HA 0.110 4.430 4.320 0.000 0.000 0.210 168 K C 1.360 177.957 176.600 -0.005 0.000 1.026 168 K CA 0.360 56.643 56.287 -0.006 0.000 0.959 168 K CB -0.633 31.863 32.500 -0.008 0.000 0.890 168 K HN 0.017 nan 8.250 nan 0.000 0.459 169 V N 1.017 120.927 119.914 -0.007 0.000 3.514 169 V HA 0.216 4.336 4.120 0.000 0.000 0.301 169 V C 0.121 176.212 176.094 -0.004 0.000 1.346 169 V CA 0.809 63.106 62.300 -0.006 0.000 1.156 169 V CB -0.754 31.064 31.823 -0.008 0.000 1.029 169 V HN 0.635 nan 8.190 nan 0.000 0.428 170 G N 0.794 109.592 108.800 -0.003 0.000 2.796 170 G HA2 -0.230 3.730 3.960 0.000 0.000 0.571 170 G HA3 -0.230 3.730 3.960 0.000 0.000 0.571 170 G C 0.267 175.166 174.900 -0.001 0.000 1.370 170 G CA 0.132 45.231 45.100 -0.001 0.000 0.856 170 G HN 0.349 nan 8.290 nan 0.000 0.538 171 K N 0.010 120.411 120.400 0.001 0.000 2.097 171 K HA -0.036 4.284 4.320 0.000 0.000 0.205 171 K C 1.869 178.471 176.600 0.003 0.000 1.050 171 K CA 1.821 58.109 56.287 0.002 0.000 0.938 171 K CB 0.003 32.506 32.500 0.005 0.000 0.718 171 K HN 0.414 nan 8.250 nan 0.000 0.442 172 E N 0.274 120.476 120.200 0.004 0.000 2.479 172 E HA 0.072 4.422 4.350 0.000 0.000 0.193 172 E C 0.555 177.156 176.600 0.003 0.000 1.049 172 E CA -0.087 56.316 56.400 0.006 0.000 0.870 172 E CB 0.292 29.998 29.700 0.011 0.000 0.944 172 E HN 0.295 nan 8.360 nan 0.000 0.492 173 G N 0.023 108.822 108.800 -0.002 0.000 2.750 173 G HA2 0.167 4.127 3.960 0.000 0.000 0.250 173 G HA3 0.167 4.127 3.960 0.000 0.000 0.250 173 G C -0.245 174.648 174.900 -0.011 0.000 1.230 173 G CA -0.468 44.629 45.100 -0.005 0.000 0.883 173 G HN 0.059 nan 8.290 nan 0.000 0.573 174 V N 1.042 120.947 119.914 -0.015 0.000 2.333 174 V HA 0.326 4.446 4.120 0.000 0.000 0.274 174 V C -0.359 175.716 176.094 -0.031 0.000 1.028 174 V CA -0.340 61.945 62.300 -0.025 0.000 0.851 174 V CB 0.738 32.544 31.823 -0.028 0.000 1.000 174 V HN 0.437 nan 8.190 nan 0.000 0.456 175 I N 4.902 125.450 120.570 -0.038 0.000 2.474 175 I HA 0.716 4.886 4.170 0.000 0.000 0.294 175 I C 0.500 176.587 176.117 -0.051 0.000 1.005 175 I CA 0.050 61.326 61.300 -0.041 0.000 1.113 175 I CB 2.216 40.192 38.000 -0.040 0.000 1.289 175 I HN 0.758 nan 8.210 nan 0.000 0.436 176 T N 2.115 116.642 114.554 -0.045 0.000 2.831 176 T HA 0.929 5.279 4.350 0.000 0.000 0.287 176 T C -0.808 173.868 174.700 -0.040 0.000 1.070 176 T CA -0.792 61.280 62.100 -0.047 0.000 1.010 176 T CB 1.706 70.548 68.868 -0.043 0.000 1.264 176 T HN 0.257 nan 8.240 nan 0.000 0.532 177 V N 0.684 120.576 119.914 -0.037 0.000 2.841 177 V HA 0.663 4.783 4.120 0.000 0.000 0.310 177 V C -0.868 175.211 176.094 -0.024 0.000 1.090 177 V CA -0.865 61.417 62.300 -0.029 0.000 0.930 177 V CB 1.812 33.617 31.823 -0.029 0.000 1.014 177 V HN 1.071 nan 8.190 nan 0.000 0.425 178 E N 1.122 121.310 120.200 -0.021 0.000 2.416 178 E HA 0.494 4.844 4.350 0.000 0.000 0.273 178 E C -1.755 174.836 176.600 -0.015 0.000 0.935 178 E CA -1.080 55.309 56.400 -0.018 0.000 0.784 178 E CB 2.075 31.763 29.700 -0.020 0.000 1.301 178 E HN 0.704 nan 8.360 nan 0.000 0.454 179 D N 0.663 121.055 120.400 -0.013 0.000 2.414 179 D HA 0.273 4.913 4.640 0.000 0.000 0.242 179 D C 0.136 176.429 176.300 -0.012 0.000 1.129 179 D CA 0.322 54.315 54.000 -0.011 0.000 0.885 179 D CB 0.700 41.494 40.800 -0.010 0.000 1.198 179 D HN 0.462 nan 8.370 nan 0.000 0.437 180 G N -0.023 108.771 108.800 -0.011 0.000 2.483 180 G HA2 0.257 4.217 3.960 0.000 0.000 0.248 180 G HA3 0.257 4.217 3.960 0.000 0.000 0.248 180 G C 1.167 176.061 174.900 -0.010 0.000 1.248 180 G CA -0.269 44.825 45.100 -0.011 0.000 0.838 180 G HN 0.541 nan 8.290 nan 0.000 0.566 181 T N -0.173 114.375 114.554 -0.011 0.000 2.937 181 T HA 0.253 4.603 4.350 0.000 0.000 0.260 181 T C 1.373 176.068 174.700 -0.009 0.000 1.051 181 T CA 1.077 63.170 62.100 -0.010 0.000 1.141 181 T CB 0.033 68.894 68.868 -0.011 0.000 0.879 181 T HN 0.736 nan 8.240 nan 0.000 0.459 182 G N 0.610 109.405 108.800 -0.008 0.000 3.211 182 G HA2 0.531 4.491 3.960 0.000 0.000 0.167 182 G HA3 0.531 4.491 3.960 0.000 0.000 0.167 182 G C 0.196 175.092 174.900 -0.007 0.000 1.212 182 G CA -0.149 44.947 45.100 -0.007 0.000 0.928 182 G HN 0.241 nan 8.290 nan 0.000 0.607 183 L N -0.790 120.429 121.223 -0.006 0.000 2.416 183 L HA 0.373 4.713 4.340 0.000 0.000 0.216 183 L C 0.826 177.692 176.870 -0.006 0.000 1.098 183 L CA 0.596 55.432 54.840 -0.006 0.000 0.840 183 L CB -0.318 41.738 42.059 -0.005 0.000 0.981 183 L HN 0.202 nan 8.230 nan 0.000 0.462 184 Q N 1.220 121.016 119.800 -0.006 0.000 2.299 184 Q HA 0.168 4.508 4.340 0.000 0.000 0.246 184 Q C -0.773 175.223 176.000 -0.008 0.000 0.935 184 Q CA -0.224 55.575 55.803 -0.007 0.000 0.887 184 Q CB 0.975 29.709 28.738 -0.007 0.000 1.223 184 Q HN 0.234 nan 8.270 nan 0.000 0.439 185 D N 1.689 122.085 120.400 -0.007 0.000 2.341 185 D HA 0.212 4.852 4.640 0.000 0.000 0.245 185 D C -0.338 175.956 176.300 -0.009 0.000 1.106 185 D CA 0.166 54.161 54.000 -0.008 0.000 0.905 185 D CB 0.844 41.639 40.800 -0.008 0.000 1.202 185 D HN 0.274 nan 8.370 nan 0.000 0.426 186 E N 0.546 120.740 120.200 -0.011 0.000 2.275 186 E HA 0.458 4.808 4.350 0.000 0.000 0.270 186 E C -0.930 175.662 176.600 -0.013 0.000 0.882 186 E CA -0.699 55.695 56.400 -0.011 0.000 0.758 186 E CB 2.553 32.246 29.700 -0.012 0.000 1.195 186 E HN 0.206 nan 8.360 nan 0.000 0.419 187 L N 3.502 124.718 121.223 -0.012 0.000 2.343 187 L HA 0.503 4.843 4.340 0.000 0.000 0.278 187 L C -1.547 175.315 176.870 -0.013 0.000 0.996 187 L CA -0.434 54.398 54.840 -0.013 0.000 0.831 187 L CB 0.819 42.871 42.059 -0.012 0.000 1.232 187 L HN 0.530 nan 8.230 nan 0.000 0.413 188 D N 4.063 124.454 120.400 -0.015 0.000 2.671 188 D HA 0.451 5.091 4.640 0.000 0.000 0.232 188 D C -0.893 175.398 176.300 -0.016 0.000 1.114 188 D CA -0.155 53.836 54.000 -0.015 0.000 0.858 188 D CB 3.011 43.802 40.800 -0.016 0.000 1.544 188 D HN 0.326 nan 8.370 nan 0.000 0.471 189 V N -0.731 119.174 119.914 -0.014 0.000 2.384 189 V HA 0.780 4.900 4.120 0.000 0.000 0.287 189 V C -0.268 175.817 176.094 -0.015 0.000 1.020 189 V CA -0.596 61.695 62.300 -0.014 0.000 0.850 189 V CB 1.392 33.208 31.823 -0.012 0.000 0.987 189 V HN 0.311 nan 8.190 nan 0.000 0.436 190 V N 3.103 123.008 119.914 -0.016 0.000 3.078 190 V HA 0.585 4.705 4.120 0.000 0.000 0.311 190 V C -0.334 175.750 176.094 -0.016 0.000 1.138 190 V CA -0.569 61.721 62.300 -0.016 0.000 1.007 190 V CB 2.332 34.143 31.823 -0.020 0.000 1.045 190 V HN 1.024 nan 8.190 nan 0.000 0.432 191 E N 2.892 123.083 120.200 -0.014 0.000 2.606 191 E HA 0.438 4.788 4.350 0.000 0.000 0.248 191 E C 0.211 176.802 176.600 -0.014 0.000 1.005 191 E CA 0.959 57.352 56.400 -0.011 0.000 0.946 191 E CB 0.527 30.221 29.700 -0.009 0.000 0.928 191 E HN 1.039 nan 8.360 nan 0.000 0.494 192 G N 1.527 110.319 108.800 -0.013 0.000 2.550 192 G HA2 0.601 4.561 3.960 0.000 0.000 0.293 192 G HA3 0.601 4.561 3.960 0.000 0.000 0.293 192 G C -1.188 173.702 174.900 -0.017 0.000 1.402 192 G CA -0.634 44.455 45.100 -0.020 0.000 0.784 192 G HN 0.399 nan 8.290 nan 0.000 0.482 193 M N -0.325 119.256 119.600 -0.032 0.000 2.732 193 M HA 0.630 5.110 4.480 0.000 0.000 0.272 193 M C -2.258 173.981 176.300 -0.102 0.000 1.203 193 M CA -0.693 54.589 55.300 -0.030 0.000 0.841 193 M CB 2.390 35.002 32.600 0.021 0.000 1.685 193 M HN 0.785 nan 8.290 nan 0.000 0.492 194 Q N 2.276 122.017 119.800 -0.099 0.000 2.462 194 Q HA 0.732 5.072 4.340 0.000 0.000 0.285 194 Q C -2.260 173.685 176.000 -0.092 0.000 1.035 194 Q CA -0.615 55.054 55.803 -0.223 0.000 0.799 194 Q CB 2.801 31.458 28.738 -0.135 0.000 1.452 194 Q HN 0.639 nan 8.270 nan 0.000 0.404 195 F N -1.003 118.958 119.950 0.018 0.000 2.693 195 F HA 0.458 4.985 4.527 -0.000 0.000 0.309 195 F C -1.485 174.328 175.800 0.021 0.000 1.129 195 F CA -1.446 56.566 58.000 0.021 0.000 0.948 195 F CB 0.642 39.656 39.000 0.024 0.000 1.315 195 F HN 0.300 nan 8.300 nan 0.000 0.447 196 D N 2.118 122.735 120.400 0.361 0.000 2.416 196 D HA 0.426 5.066 4.640 0.000 0.000 0.240 196 D C -0.521 175.940 176.300 0.269 0.000 1.250 196 D CA 0.437 54.575 54.000 0.231 0.000 0.967 196 D CB 0.289 41.169 40.800 0.133 0.000 1.059 196 D HN 0.519 nan 8.370 nan 0.000 0.512 197 R N 0.835 121.522 120.500 0.312 0.000 2.585 197 R HA 0.485 4.825 4.340 0.000 0.000 0.288 197 R C -0.078 176.316 176.300 0.157 0.000 1.194 197 R CA -0.521 55.731 56.100 0.254 0.000 1.006 197 R CB 1.352 31.893 30.300 0.401 0.000 1.229 197 R HN 0.359 nan 8.270 nan 0.000 0.412 198 G N 1.831 110.640 108.800 0.015 0.000 2.528 198 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 198 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 198 G C -0.622 174.247 174.900 -0.052 0.000 1.192 198 G CA -0.423 44.588 45.100 -0.148 0.000 0.921 198 G HN 0.511 nan 8.290 nan 0.000 0.512 199 Y N -1.368 119.007 120.300 0.125 0.000 2.385 199 Y HA 0.402 4.952 4.550 0.000 0.000 0.346 199 Y C 0.601 176.556 175.900 0.092 0.000 1.270 199 Y CA -1.408 56.791 58.100 0.167 0.000 1.472 199 Y CB 0.298 38.878 38.460 0.200 0.000 1.354 199 Y HN 0.106 nan 8.280 nan 0.000 0.611 200 L N 1.651 123.109 121.223 0.391 0.000 2.791 200 L HA 0.353 4.693 4.340 0.000 0.000 0.239 200 L C 0.111 176.946 176.870 -0.059 0.000 1.203 200 L CA 0.340 55.290 54.840 0.183 0.000 1.002 200 L CB -0.662 41.498 42.059 0.167 0.000 1.295 200 L HN 0.734 nan 8.230 nan 0.000 0.504 201 S N -1.584 113.977 115.700 -0.232 0.000 2.581 201 S HA 0.336 4.806 4.470 0.000 0.000 0.306 201 S C -2.447 171.679 174.600 -0.791 0.000 1.080 201 S CA -0.577 57.243 58.200 -0.634 0.000 0.925 201 S CB 1.261 63.658 63.200 -1.339 0.000 1.128 201 S HN -0.129 nan 8.310 nan 0.000 0.451 202 P HA -0.005 nan 4.420 nan 0.000 0.218 202 P C 0.520 177.581 177.300 -0.398 0.000 1.149 202 P CA 0.864 63.636 63.100 -0.546 0.000 0.817 202 P CB -0.091 31.458 31.700 -0.252 0.000 0.785 203 Y N -2.364 117.724 120.300 -0.353 0.000 2.751 203 Y HA -0.082 4.468 4.550 -0.000 0.000 0.310 203 Y C 1.577 177.522 175.900 0.075 0.000 1.176 203 Y CA 0.507 58.522 58.100 -0.142 0.000 1.360 203 Y CB -1.178 37.222 38.460 -0.100 0.000 0.999 203 Y HN -0.011 nan 8.280 nan 0.000 0.532 204 F N -0.794 119.103 119.950 -0.087 0.000 2.505 204 F HA 0.171 4.698 4.527 0.000 0.000 0.289 204 F C 1.157 176.891 175.800 -0.110 0.000 1.101 204 F CA -1.043 56.905 58.000 -0.088 0.000 1.446 204 F CB -0.729 38.209 39.000 -0.103 0.000 1.123 204 F HN -0.182 nan 8.300 nan 0.000 0.564 205 I N 3.429 123.996 120.570 -0.005 0.000 2.906 205 I HA -0.211 3.959 4.170 0.000 0.000 0.301 205 I C 1.178 177.296 176.117 0.001 0.000 1.221 205 I CA 0.554 61.837 61.300 -0.030 0.000 1.435 205 I CB 0.222 38.164 38.000 -0.097 0.000 1.345 205 I HN 0.244 nan 8.210 nan 0.000 0.558 206 N N 5.120 123.827 118.700 0.012 0.000 2.181 206 N HA 0.023 4.763 4.740 0.000 0.000 0.207 206 N C -0.138 175.372 175.510 0.001 0.000 1.182 206 N CA -0.126 52.927 53.050 0.006 0.000 0.893 206 N CB 0.632 39.124 38.487 0.009 0.000 1.032 206 N HN 0.389 nan 8.380 nan 0.000 0.513 207 K N 2.181 122.584 120.400 0.005 0.000 2.606 207 K HA 0.321 4.641 4.320 0.000 0.000 0.196 207 K C -1.786 174.816 176.600 0.004 0.000 1.048 207 K CA -1.921 54.369 56.287 0.006 0.000 1.017 207 K CB 2.025 34.535 32.500 0.017 0.000 1.413 207 K HN 0.005 nan 8.250 nan 0.000 0.568 208 P HA -0.232 nan 4.420 nan 0.000 0.214 208 P C 0.891 178.188 177.300 -0.005 0.000 1.169 208 P CA 1.358 64.447 63.100 -0.018 0.000 0.908 208 P CB 0.451 32.135 31.700 -0.026 0.000 0.791 209 E N -0.823 119.376 120.200 -0.001 0.000 2.331 209 E HA -0.092 4.258 4.350 0.000 0.000 0.199 209 E C 1.616 178.227 176.600 0.018 0.000 1.008 209 E CA 1.226 57.630 56.400 0.006 0.000 0.843 209 E CB -0.617 29.087 29.700 0.006 0.000 0.761 209 E HN 0.363 nan 8.360 nan 0.000 0.507 210 T N -1.452 113.116 114.554 0.024 0.000 3.001 210 T HA 0.198 4.548 4.350 0.000 0.000 0.251 210 T C 1.167 175.902 174.700 0.058 0.000 1.040 210 T CA 0.436 62.562 62.100 0.042 0.000 0.985 210 T CB 0.670 69.563 68.868 0.041 0.000 1.011 210 T HN 0.277 nan 8.240 nan 0.000 0.509 211 G N 1.941 110.768 108.800 0.046 0.000 2.321 211 G HA2 -0.043 3.917 3.960 0.000 0.000 0.287 211 G HA3 -0.043 3.917 3.960 0.000 0.000 0.287 211 G C 0.143 175.118 174.900 0.125 0.000 1.018 211 G CA 0.297 45.438 45.100 0.068 0.000 0.855 211 G HN 0.925 nan 8.290 nan 0.000 0.507 212 A N -1.529 121.345 122.820 0.091 0.000 2.435 212 A HA 0.897 5.217 4.320 0.000 0.000 0.296 212 A C -0.370 177.265 177.584 0.085 0.000 1.147 212 A CA -0.300 51.807 52.037 0.117 0.000 0.775 212 A CB 2.102 21.155 19.000 0.088 0.000 1.340 212 A HN 1.132 nan 8.150 nan 0.000 0.427 213 V N 1.790 121.766 119.914 0.104 0.000 2.305 213 V HA 0.284 4.404 4.120 0.000 0.000 0.275 213 V C -0.485 175.637 176.094 0.047 0.000 1.020 213 V CA -0.293 62.053 62.300 0.078 0.000 0.811 213 V CB 0.648 32.541 31.823 0.117 0.000 1.031 213 V HN 0.869 nan 8.190 nan 0.000 0.439 214 E N 5.289 125.504 120.200 0.026 0.000 2.115 214 E HA 0.533 4.883 4.350 0.000 0.000 0.282 214 E C -0.978 175.622 176.600 0.001 0.000 0.987 214 E CA -0.336 56.070 56.400 0.009 0.000 0.797 214 E CB 1.693 31.396 29.700 0.004 0.000 1.086 214 E HN 0.533 nan 8.360 nan 0.000 0.397 215 L N 2.884 124.104 121.223 -0.005 0.000 2.329 215 L HA 0.309 4.649 4.340 0.000 0.000 0.279 215 L C 0.205 177.063 176.870 -0.019 0.000 1.014 215 L CA -0.994 53.839 54.840 -0.011 0.000 0.814 215 L CB 1.457 43.510 42.059 -0.011 0.000 1.257 215 L HN 0.339 nan 8.230 nan 0.000 0.424 216 E N 1.979 122.167 120.200 -0.020 0.000 2.105 216 E HA 0.067 4.417 4.350 0.000 0.000 0.285 216 E C 0.480 177.050 176.600 -0.051 0.000 1.055 216 E CA -0.040 56.341 56.400 -0.031 0.000 0.843 216 E CB 1.083 30.768 29.700 -0.024 0.000 1.067 216 E HN 0.668 nan 8.360 nan 0.000 0.398 217 S N 2.039 117.698 115.700 -0.068 0.000 3.252 217 S HA -0.184 4.286 4.470 0.000 0.000 0.349 217 S C -2.231 172.269 174.600 -0.167 0.000 0.899 217 S CA -0.030 58.103 58.200 -0.112 0.000 1.273 217 S CB -1.701 61.425 63.200 -0.123 0.000 0.868 217 S HN 0.248 nan 8.310 nan 0.000 0.472 218 P HA 0.556 nan 4.420 nan 0.000 0.277 218 P C 0.356 177.586 177.300 -0.116 0.000 1.276 218 P CA -0.754 62.312 63.100 -0.057 0.000 0.788 218 P CB 0.311 32.029 31.700 0.030 0.000 1.114 219 F N -0.673 119.270 119.950 -0.011 0.000 2.368 219 F HA 0.450 4.977 4.527 0.000 0.000 0.315 219 F C 0.696 176.495 175.800 -0.002 0.000 1.145 219 F CA -0.021 57.976 58.000 -0.006 0.000 1.095 219 F CB 0.170 39.167 39.000 -0.007 0.000 1.286 219 F HN -0.022 nan 8.300 nan 0.000 0.530 220 I N 2.719 123.413 120.570 0.207 0.000 2.499 220 I HA 0.232 4.402 4.170 0.000 0.000 0.288 220 I C -1.333 174.847 176.117 0.105 0.000 1.048 220 I CA -0.784 60.589 61.300 0.122 0.000 1.062 220 I CB 1.947 39.998 38.000 0.084 0.000 1.238 220 I HN 0.241 nan 8.210 nan 0.000 0.426 221 L N 7.534 128.806 121.223 0.083 0.000 2.289 221 L HA 0.531 4.871 4.340 0.000 0.000 0.285 221 L C -0.996 175.909 176.870 0.059 0.000 1.049 221 L CA -0.350 54.527 54.840 0.061 0.000 0.804 221 L CB 1.336 43.422 42.059 0.045 0.000 1.195 221 L HN 0.624 nan 8.230 nan 0.000 0.428 222 L N 6.215 127.467 121.223 0.049 0.000 2.502 222 L HA 0.420 4.760 4.340 0.000 0.000 0.247 222 L C 0.552 177.440 176.870 0.030 0.000 1.180 222 L CA -0.320 54.546 54.840 0.043 0.000 0.956 222 L CB 1.043 43.127 42.059 0.042 0.000 1.282 222 L HN 0.730 nan 8.230 nan 0.000 0.470 223 A N 0.360 123.197 122.820 0.029 0.000 2.251 223 A HA 0.308 4.628 4.320 0.000 0.000 0.278 223 A C 0.449 178.042 177.584 0.016 0.000 1.206 223 A CA 0.177 52.226 52.037 0.021 0.000 0.822 223 A CB 0.600 19.614 19.000 0.023 0.000 1.187 223 A HN 0.607 nan 8.150 nan 0.000 0.504 224 D N -2.520 117.887 120.400 0.013 0.000 2.490 224 D HA 0.126 4.766 4.640 0.000 0.000 0.246 224 D C 0.180 176.486 176.300 0.010 0.000 1.196 224 D CA 0.218 54.223 54.000 0.008 0.000 0.812 224 D CB 0.121 40.924 40.800 0.006 0.000 1.191 224 D HN 0.629 nan 8.370 nan 0.000 0.531 225 K N -0.357 120.051 120.400 0.013 0.000 2.313 225 K HA 0.635 4.955 4.320 0.000 0.000 0.235 225 K C -0.684 175.927 176.600 0.018 0.000 1.035 225 K CA -1.000 55.296 56.287 0.014 0.000 0.868 225 K CB 1.382 33.889 32.500 0.012 0.000 1.232 225 K HN -0.355 nan 8.250 nan 0.000 0.459 226 K N 0.846 121.257 120.400 0.018 0.000 2.270 226 K HA 0.267 4.587 4.320 0.000 0.000 0.276 226 K C -0.441 176.172 176.600 0.022 0.000 1.023 226 K CA -0.330 55.970 56.287 0.022 0.000 0.955 226 K CB 0.470 32.982 32.500 0.020 0.000 0.975 226 K HN 0.459 nan 8.250 nan 0.000 0.471 227 I N 2.998 123.584 120.570 0.027 0.000 2.371 227 I HA 0.090 4.260 4.170 0.000 0.000 0.282 227 I C 0.867 177.000 176.117 0.026 0.000 1.031 227 I CA -0.072 61.244 61.300 0.026 0.000 1.180 227 I CB 0.366 38.384 38.000 0.031 0.000 1.336 227 I HN 0.747 nan 8.210 nan 0.000 0.467 228 S N 4.297 120.009 115.700 0.019 0.000 2.517 228 S HA 0.112 4.582 4.470 0.000 0.000 0.228 228 S C 0.849 175.457 174.600 0.014 0.000 1.060 228 S CA -0.012 58.197 58.200 0.017 0.000 0.937 228 S CB 0.155 63.362 63.200 0.012 0.000 0.840 228 S HN 0.597 nan 8.310 nan 0.000 0.546 229 N N 0.943 119.650 118.700 0.011 0.000 2.529 229 N HA 0.266 5.006 4.740 0.000 0.000 0.278 229 N C 0.507 176.022 175.510 0.008 0.000 1.146 229 N CA -0.170 52.885 53.050 0.008 0.000 0.980 229 N CB 1.061 39.551 38.487 0.005 0.000 1.124 229 N HN 0.157 nan 8.380 nan 0.000 0.458 230 I N 3.299 123.873 120.570 0.007 0.000 2.286 230 I HA -0.088 4.082 4.170 0.000 0.000 0.245 230 I C 2.465 178.582 176.117 0.001 0.000 1.104 230 I CA 0.569 61.872 61.300 0.005 0.000 1.397 230 I CB -0.669 37.334 38.000 0.004 0.000 1.072 230 I HN 0.630 nan 8.210 nan 0.000 0.417 231 R N 1.448 121.948 120.500 -0.001 0.000 2.261 231 R HA -0.381 3.959 4.340 0.000 0.000 0.241 231 R C 2.148 178.445 176.300 -0.005 0.000 1.113 231 R CA 2.831 58.929 56.100 -0.003 0.000 0.908 231 R CB -0.494 29.804 30.300 -0.002 0.000 0.938 231 R HN 0.345 nan 8.270 nan 0.000 0.427 232 E N -0.185 120.014 120.200 -0.003 0.000 2.236 232 E HA -0.259 4.091 4.350 0.000 0.000 0.205 232 E C 1.855 178.450 176.600 -0.008 0.000 1.028 232 E CA 2.289 58.687 56.400 -0.004 0.000 0.827 232 E CB -0.248 29.453 29.700 0.001 0.000 0.735 232 E HN 0.390 nan 8.360 nan 0.000 0.470 233 M N -0.515 119.080 119.600 -0.008 0.000 2.288 233 M HA 0.051 4.531 4.480 0.000 0.000 0.266 233 M C 1.804 178.090 176.300 -0.024 0.000 1.072 233 M CA 0.910 56.201 55.300 -0.015 0.000 1.132 233 M CB -0.317 32.276 32.600 -0.012 0.000 1.386 233 M HN 0.059 nan 8.290 nan 0.000 0.432 234 L N 0.348 121.559 121.223 -0.020 0.000 2.054 234 L HA -0.290 4.050 4.340 0.000 0.000 0.220 234 L C -0.395 176.457 176.870 -0.031 0.000 1.081 234 L CA 1.850 56.676 54.840 -0.023 0.000 0.780 234 L CB -2.679 39.370 42.059 -0.017 0.000 0.893 234 L HN 0.245 nan 8.230 nan 0.000 0.438 235 P HA -0.158 nan 4.420 nan 0.000 0.208 235 P C 1.851 179.119 177.300 -0.054 0.000 1.195 235 P CA 2.411 65.490 63.100 -0.037 0.000 0.927 235 P CB -0.369 31.313 31.700 -0.030 0.000 0.778 236 V N -1.113 118.766 119.914 -0.057 0.000 2.252 236 V HA -0.235 3.885 4.120 0.000 0.000 0.249 236 V C 2.696 178.730 176.094 -0.099 0.000 1.056 236 V CA 2.163 64.413 62.300 -0.085 0.000 1.022 236 V CB -2.340 29.441 31.823 -0.070 0.000 0.641 236 V HN -0.062 nan 8.190 nan 0.000 0.445 237 L N 1.115 122.296 121.223 -0.070 0.000 2.270 237 L HA -0.211 4.129 4.340 0.000 0.000 0.217 237 L C 2.496 179.323 176.870 -0.071 0.000 1.107 237 L CA 2.563 57.364 54.840 -0.066 0.000 0.772 237 L CB -0.852 41.181 42.059 -0.042 0.000 0.902 237 L HN 0.712 nan 8.230 nan 0.000 0.439 238 E N -1.444 118.715 120.200 -0.069 0.000 2.190 238 E HA -0.052 4.298 4.350 0.000 0.000 0.191 238 E C 2.115 178.663 176.600 -0.086 0.000 0.978 238 E CA 0.639 57.001 56.400 -0.063 0.000 0.839 238 E CB -0.007 29.664 29.700 -0.048 0.000 0.787 238 E HN 0.552 nan 8.360 nan 0.000 0.473 239 A N 1.178 123.928 122.820 -0.117 0.000 1.858 239 A HA -0.156 4.164 4.320 0.000 0.000 0.216 239 A C 2.353 179.799 177.584 -0.230 0.000 1.190 239 A CA 1.817 53.757 52.037 -0.162 0.000 0.617 239 A CB -1.028 17.857 19.000 -0.191 0.000 0.827 239 A HN 0.324 nan 8.150 nan 0.000 0.443 240 V N -2.961 116.781 119.914 -0.287 0.000 3.305 240 V HA 0.216 4.336 4.120 0.000 0.000 0.269 240 V C 2.122 178.139 176.094 -0.128 0.000 1.157 240 V CA 1.389 63.493 62.300 -0.326 0.000 1.157 240 V CB -1.127 30.515 31.823 -0.302 0.000 0.772 240 V HN 0.518 nan 8.190 nan 0.000 0.498 241 A N 1.042 123.803 122.820 -0.097 0.000 1.855 241 A HA 0.042 4.362 4.320 0.000 0.000 0.213 241 A C 2.228 179.791 177.584 -0.034 0.000 1.195 241 A CA 1.397 53.404 52.037 -0.050 0.000 0.610 241 A CB -0.368 18.605 19.000 -0.046 0.000 0.837 241 A HN 0.523 nan 8.150 nan 0.000 0.444 242 K N -0.012 120.362 120.400 -0.043 0.000 2.487 242 K HA 0.219 4.539 4.320 0.000 0.000 0.192 242 K C 1.526 178.119 176.600 -0.011 0.000 1.027 242 K CA 0.518 56.791 56.287 -0.025 0.000 1.054 242 K CB -0.003 32.480 32.500 -0.028 0.000 0.824 242 K HN 0.417 nan 8.250 nan 0.000 0.510 243 A N 0.498 123.306 122.820 -0.020 0.000 2.178 243 A HA 0.185 4.505 4.320 0.000 0.000 0.211 243 A C 1.610 179.254 177.584 0.101 0.000 1.157 243 A CA 0.722 52.783 52.037 0.040 0.000 0.780 243 A CB -0.282 18.699 19.000 -0.031 0.000 0.828 243 A HN 0.359 nan 8.150 nan 0.000 0.476 244 G N -0.491 108.344 108.800 0.059 0.000 2.205 244 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 244 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 244 G C 0.305 175.258 174.900 0.088 0.000 0.977 244 G CA 1.164 46.300 45.100 0.060 0.000 0.652 244 G HN 0.626 nan 8.290 nan 0.000 0.539 245 K N 0.313 120.813 120.400 0.167 0.000 2.185 245 K HA 0.576 4.896 4.320 0.000 0.000 0.240 245 K C -2.418 174.286 176.600 0.174 0.000 0.983 245 K CA -2.169 54.228 56.287 0.184 0.000 0.873 245 K CB 1.516 34.180 32.500 0.273 0.000 1.118 245 K HN -0.016 nan 8.250 nan 0.000 0.441 246 P HA 0.164 nan 4.420 nan 0.000 0.277 246 P C -1.268 176.116 177.300 0.141 0.000 1.276 246 P CA -0.589 62.557 63.100 0.077 0.000 0.788 246 P CB 0.496 32.212 31.700 0.026 0.000 1.114 247 L N 0.822 122.087 121.223 0.070 0.000 2.543 247 L HA 0.423 4.763 4.340 0.000 0.000 0.265 247 L C -1.910 174.975 176.870 0.025 0.000 0.945 247 L CA -0.698 54.195 54.840 0.089 0.000 0.869 247 L CB 1.544 43.642 42.059 0.064 0.000 1.294 247 L HN 0.281 nan 8.230 nan 0.000 0.405 248 L N 5.414 126.666 121.223 0.048 0.000 2.331 248 L HA 0.654 4.994 4.340 0.000 0.000 0.275 248 L C -0.935 175.967 176.870 0.054 0.000 1.022 248 L CA -0.513 54.347 54.840 0.035 0.000 0.812 248 L CB 2.001 44.088 42.059 0.046 0.000 1.257 248 L HN 0.672 nan 8.230 nan 0.000 0.435 249 I N 4.506 125.112 120.570 0.060 0.000 2.569 249 I HA 0.477 4.647 4.170 0.000 0.000 0.296 249 I C -0.654 175.524 176.117 0.103 0.000 1.028 249 I CA -0.622 60.721 61.300 0.072 0.000 1.082 249 I CB 2.503 40.536 38.000 0.056 0.000 1.264 249 I HN 0.444 nan 8.210 nan 0.000 0.429 250 I N 4.648 125.273 120.570 0.091 0.000 2.534 250 I HA 0.740 4.910 4.170 0.000 0.000 0.286 250 I C -0.290 175.859 176.117 0.053 0.000 1.094 250 I CA -0.151 61.205 61.300 0.092 0.000 1.055 250 I CB 1.795 39.862 38.000 0.113 0.000 1.225 250 I HN 0.786 nan 8.210 nan 0.000 0.435 251 A N 4.841 127.687 122.820 0.043 0.000 2.588 251 A HA 0.519 4.839 4.320 0.000 0.000 0.309 251 A C 0.418 178.015 177.584 0.021 0.000 1.173 251 A CA -0.457 51.596 52.037 0.027 0.000 0.631 251 A CB 0.885 19.905 19.000 0.033 0.000 1.364 251 A HN 0.501 nan 8.150 nan 0.000 0.526 252 E N 0.447 120.659 120.200 0.020 0.000 2.007 252 E HA -0.121 4.229 4.350 0.000 0.000 0.203 252 E C -0.006 176.611 176.600 0.028 0.000 1.020 252 E CA 1.935 58.347 56.400 0.021 0.000 0.845 252 E CB 0.037 29.750 29.700 0.022 0.000 0.779 252 E HN 0.611 nan 8.360 nan 0.000 0.466 253 D N -2.174 118.246 120.400 0.034 0.000 2.851 253 D HA 0.239 4.879 4.640 0.000 0.000 0.339 253 D C -1.596 174.734 176.300 0.049 0.000 1.347 253 D CA -0.486 53.540 54.000 0.043 0.000 0.888 253 D CB 1.711 42.531 40.800 0.033 0.000 1.431 253 D HN -0.161 nan 8.370 nan 0.000 0.509 254 V N 1.821 121.768 119.914 0.055 0.000 2.498 254 V HA 0.263 4.383 4.120 0.000 0.000 0.283 254 V C -0.861 175.260 176.094 0.045 0.000 1.015 254 V CA -0.731 61.604 62.300 0.058 0.000 0.867 254 V CB 1.354 33.230 31.823 0.088 0.000 1.025 254 V HN 0.361 nan 8.190 nan 0.000 0.441 255 E N 2.514 122.732 120.200 0.031 0.000 2.360 255 E HA 0.364 4.714 4.350 0.000 0.000 0.269 255 E C 1.534 178.144 176.600 0.017 0.000 1.022 255 E CA 0.782 57.194 56.400 0.020 0.000 0.887 255 E CB 1.160 30.868 29.700 0.014 0.000 0.990 255 E HN 0.689 nan 8.360 nan 0.000 0.426 256 G N 3.277 112.081 108.800 0.007 0.000 2.728 256 G HA2 -0.486 3.474 3.960 0.000 0.000 0.224 256 G HA3 -0.486 3.474 3.960 0.000 0.000 0.224 256 G C 1.338 176.238 174.900 0.001 0.000 1.139 256 G CA 1.565 46.664 45.100 -0.003 0.000 0.761 256 G HN 0.731 nan 8.290 nan 0.000 0.621 257 E N 0.401 120.602 120.200 0.003 0.000 2.086 257 E HA -0.198 4.152 4.350 0.000 0.000 0.205 257 E C 2.617 179.222 176.600 0.009 0.000 1.027 257 E CA 1.841 58.243 56.400 0.003 0.000 0.830 257 E CB -0.351 29.352 29.700 0.004 0.000 0.751 257 E HN 0.478 nan 8.360 nan 0.000 0.456 258 A N 0.397 123.227 122.820 0.017 0.000 1.997 258 A HA 0.104 4.424 4.320 0.000 0.000 0.212 258 A C 2.057 179.666 177.584 0.042 0.000 1.178 258 A CA 0.355 52.407 52.037 0.025 0.000 0.698 258 A CB -0.382 18.634 19.000 0.027 0.000 0.842 258 A HN 0.386 nan 8.150 nan 0.000 0.458 259 L N -0.068 121.184 121.223 0.048 0.000 1.948 259 L HA -0.104 4.236 4.340 0.000 0.000 0.212 259 L C 2.767 179.671 176.870 0.057 0.000 1.074 259 L CA 1.779 56.665 54.840 0.076 0.000 0.753 259 L CB -0.524 41.570 42.059 0.058 0.000 0.888 259 L HN 0.345 nan 8.230 nan 0.000 0.432 260 A N -0.361 122.461 122.820 0.004 0.000 1.971 260 A HA -0.332 3.988 4.320 0.000 0.000 0.222 260 A C 2.300 179.874 177.584 -0.016 0.000 1.182 260 A CA 2.934 54.949 52.037 -0.037 0.000 0.649 260 A CB -1.524 17.447 19.000 -0.049 0.000 0.818 260 A HN 0.754 nan 8.150 nan 0.000 0.458 261 T N -1.319 113.240 114.554 0.008 0.000 2.643 261 T HA -0.116 4.234 4.350 0.000 0.000 0.264 261 T C 1.849 176.568 174.700 0.031 0.000 1.045 261 T CA 1.440 63.547 62.100 0.012 0.000 1.155 261 T CB -0.794 68.081 68.868 0.011 0.000 0.863 261 T HN 0.328 nan 8.240 nan 0.000 0.420 262 L N 1.088 122.344 121.223 0.056 0.000 2.043 262 L HA -0.120 4.220 4.340 0.000 0.000 0.212 262 L C 3.007 179.955 176.870 0.130 0.000 1.075 262 L CA 1.172 56.053 54.840 0.068 0.000 0.752 262 L CB -1.102 41.000 42.059 0.071 0.000 0.891 262 L HN 0.183 nan 8.230 nan 0.000 0.432 263 V N -0.212 119.825 119.914 0.205 0.000 2.233 263 V HA -0.335 3.785 4.120 0.000 0.000 0.252 263 V C 2.415 178.584 176.094 0.125 0.000 1.063 263 V CA 2.246 64.689 62.300 0.240 0.000 1.032 263 V CB -0.617 31.191 31.823 -0.026 0.000 0.645 263 V HN 0.245 nan 8.190 nan 0.000 0.446 264 V N 0.439 120.373 119.914 0.034 0.000 2.453 264 V HA -0.206 3.914 4.120 0.000 0.000 0.247 264 V C 2.384 178.502 176.094 0.041 0.000 1.048 264 V CA 1.980 64.295 62.300 0.026 0.000 1.049 264 V CB -1.028 30.791 31.823 -0.006 0.000 0.672 264 V HN 0.651 nan 8.190 nan 0.000 0.457 265 N N 0.848 119.569 118.700 0.035 0.000 2.258 265 N HA -0.199 4.541 4.740 0.000 0.000 0.187 265 N C 1.848 177.371 175.510 0.022 0.000 1.012 265 N CA 2.372 55.434 53.050 0.021 0.000 0.870 265 N CB 0.032 38.526 38.487 0.011 0.000 0.977 265 N HN 0.738 nan 8.380 nan 0.000 0.434 266 T N -1.368 113.213 114.554 0.045 0.000 2.898 266 T HA 0.048 4.398 4.350 0.000 0.000 0.241 266 T C 1.422 176.160 174.700 0.064 0.000 1.024 266 T CA 0.208 62.330 62.100 0.037 0.000 1.174 266 T CB -0.576 68.306 68.868 0.024 0.000 0.873 266 T HN 0.255 nan 8.240 nan 0.000 0.422 267 M N 1.906 121.574 119.600 0.113 0.000 2.921 267 M HA 0.523 5.003 4.480 0.000 0.000 0.319 267 M C 0.465 176.806 176.300 0.069 0.000 1.710 267 M CA 0.635 56.002 55.300 0.113 0.000 1.471 267 M CB -1.294 31.416 32.600 0.184 0.000 1.832 267 M HN 0.614 nan 8.290 nan 0.000 0.467 268 R N 1.078 121.604 120.500 0.044 0.000 2.958 268 R HA 0.157 4.497 4.340 0.000 0.000 0.277 268 R C -0.305 176.008 176.300 0.022 0.000 0.940 268 R CA 0.822 56.938 56.100 0.027 0.000 0.664 268 R CB -3.004 27.313 30.300 0.027 0.000 1.551 268 R HN 1.846 nan 8.270 nan 0.000 0.455 269 G N -1.011 107.799 108.800 0.016 0.000 2.559 269 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 269 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 269 G C 0.758 175.660 174.900 0.004 0.000 1.424 269 G CA -0.267 44.839 45.100 0.010 0.000 0.786 269 G HN 0.669 nan 8.290 nan 0.000 0.485 270 I N -0.244 120.326 120.570 -0.000 0.000 2.528 270 I HA -0.094 4.076 4.170 0.000 0.000 0.129 270 I C 1.210 177.323 176.117 -0.008 0.000 1.009 270 I CA 0.548 61.845 61.300 -0.004 0.000 1.319 270 I CB -0.567 37.429 38.000 -0.007 0.000 1.133 270 I HN 0.100 nan 8.210 nan 0.000 0.441 271 V N 1.576 121.483 119.914 -0.013 0.000 2.694 271 V HA -0.051 4.069 4.120 0.000 0.000 0.306 271 V C 0.143 176.221 176.094 -0.025 0.000 1.054 271 V CA 0.280 62.569 62.300 -0.019 0.000 1.161 271 V CB 0.135 31.942 31.823 -0.027 0.000 0.916 271 V HN 0.347 nan 8.190 nan 0.000 0.490 272 K N 3.908 124.290 120.400 -0.031 0.000 2.535 272 K HA 0.674 4.994 4.320 0.000 0.000 0.253 272 K C -0.816 175.733 176.600 -0.085 0.000 0.953 272 K CA -0.466 55.790 56.287 -0.050 0.000 0.863 272 K CB 1.652 34.135 32.500 -0.028 0.000 1.111 272 K HN 0.664 nan 8.250 nan 0.000 0.431 273 V N -0.507 119.310 119.914 -0.161 0.000 3.069 273 V HA 1.009 5.129 4.120 0.000 0.000 0.312 273 V C -1.381 174.417 176.094 -0.493 0.000 1.369 273 V CA -0.822 61.349 62.300 -0.216 0.000 1.047 273 V CB 1.487 33.226 31.823 -0.140 0.000 1.098 273 V HN 0.753 nan 8.190 nan 0.000 0.473 274 A N -0.653 121.884 122.820 -0.472 0.000 2.601 274 A HA 1.069 5.389 4.320 0.000 0.000 0.291 274 A C -0.651 176.801 177.584 -0.220 0.000 1.075 274 A CA -0.250 51.313 52.037 -0.791 0.000 0.671 274 A CB 1.150 19.749 19.000 -0.669 0.000 1.277 274 A HN 2.707 nan 8.150 nan 0.000 0.417 275 A N -0.272 122.565 122.820 0.029 0.000 2.539 275 A HA 0.917 5.237 4.320 0.000 0.000 0.296 275 A C -0.737 177.010 177.584 0.271 0.000 1.073 275 A CA -0.041 52.090 52.037 0.158 0.000 0.700 275 A CB 1.468 20.544 19.000 0.126 0.000 1.296 275 A HN 2.381 nan 8.150 nan 0.000 0.405 276 V N -1.119 118.926 119.914 0.219 0.000 2.888 276 V HA 0.622 4.742 4.120 0.000 0.000 0.309 276 V C -0.414 175.781 176.094 0.168 0.000 1.114 276 V CA -1.257 61.179 62.300 0.227 0.000 0.940 276 V CB 1.307 33.295 31.823 0.275 0.000 1.021 276 V HN 0.934 nan 8.190 nan 0.000 0.426 277 K N 2.066 122.539 120.400 0.122 0.000 2.455 277 K HA 0.476 4.796 4.320 0.000 0.000 0.269 277 K C 0.494 177.081 176.600 -0.022 0.000 0.972 277 K CA 0.659 56.977 56.287 0.052 0.000 0.938 277 K CB 0.446 32.967 32.500 0.034 0.000 0.931 277 K HN 1.150 nan 8.250 nan 0.000 0.507 278 A N 3.362 126.138 122.820 -0.073 0.000 2.316 278 A HA 0.339 4.659 4.320 0.000 0.000 0.284 278 A C -2.089 175.321 177.584 -0.291 0.000 1.115 278 A CA -1.460 50.457 52.037 -0.200 0.000 0.812 278 A CB -0.025 18.909 19.000 -0.110 0.000 1.064 278 A HN 0.502 nan 8.150 nan 0.000 0.489 279 P HA 0.370 nan 4.420 nan 0.000 0.272 279 P C 0.536 177.740 177.300 -0.160 0.000 1.230 279 P CA 1.307 64.153 63.100 -0.423 0.000 0.788 279 P CB 0.521 31.844 31.700 -0.629 0.000 0.949 280 G N 1.329 110.112 108.800 -0.028 0.000 2.880 280 G HA2 -0.042 3.918 3.960 0.000 0.000 0.617 280 G HA3 -0.042 3.918 3.960 0.000 0.000 0.617 280 G C -0.898 174.098 174.900 0.159 0.000 1.493 280 G CA -0.284 44.839 45.100 0.040 0.000 0.916 280 G HN 0.658 nan 8.290 nan 0.000 0.553 281 F N -0.828 119.102 119.950 -0.033 0.000 2.578 281 F HA 0.827 5.354 4.527 0.000 0.000 0.311 281 F C 0.951 176.744 175.800 -0.011 0.000 1.094 281 F CA -0.267 57.720 58.000 -0.021 0.000 0.923 281 F CB 1.138 40.133 39.000 -0.008 0.000 1.230 281 F HN 2.350 nan 8.300 nan 0.000 0.450 282 G N 2.208 111.057 108.800 0.082 0.000 2.564 282 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 282 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 282 G C 0.549 175.402 174.900 -0.077 0.000 1.242 282 G CA 0.539 45.642 45.100 0.005 0.000 0.951 282 G HN 0.842 nan 8.290 nan 0.000 0.564 283 D N 0.157 120.503 120.400 -0.090 0.000 2.242 283 D HA -0.230 4.410 4.640 0.000 0.000 0.190 283 D C 2.404 178.630 176.300 -0.124 0.000 1.012 283 D CA 2.065 56.009 54.000 -0.094 0.000 0.875 283 D CB -0.181 40.563 40.800 -0.093 0.000 0.922 283 D HN 0.374 nan 8.370 nan 0.000 0.448 284 R N 0.737 121.116 120.500 -0.201 0.000 2.097 284 R HA -0.157 4.183 4.340 0.000 0.000 0.236 284 R C 2.372 178.590 176.300 -0.137 0.000 1.135 284 R CA 1.944 57.922 56.100 -0.204 0.000 0.934 284 R CB -0.578 29.532 30.300 -0.317 0.000 0.846 284 R HN 0.381 nan 8.270 nan 0.000 0.431 285 R N 0.865 121.293 120.500 -0.119 0.000 2.153 285 R HA -0.213 4.127 4.340 0.000 0.000 0.252 285 R C 1.540 177.802 176.300 -0.063 0.000 1.158 285 R CA 1.673 57.725 56.100 -0.079 0.000 0.975 285 R CB -0.441 29.832 30.300 -0.045 0.000 0.871 285 R HN 0.035 nan 8.270 nan 0.000 0.450 286 K N 1.112 121.478 120.400 -0.056 0.000 1.981 286 K HA -0.212 4.108 4.320 0.000 0.000 0.228 286 K C 2.324 178.901 176.600 -0.038 0.000 1.050 286 K CA 1.989 58.252 56.287 -0.040 0.000 1.001 286 K CB -1.021 31.456 32.500 -0.039 0.000 0.738 286 K HN 0.373 nan 8.250 nan 0.000 0.447 287 A N 2.154 124.947 122.820 -0.045 0.000 1.859 287 A HA -0.243 4.077 4.320 0.000 0.000 0.217 287 A C 2.317 179.880 177.584 -0.035 0.000 1.198 287 A CA 2.540 54.554 52.037 -0.038 0.000 0.629 287 A CB -0.586 18.386 19.000 -0.047 0.000 0.830 287 A HN 0.303 nan 8.150 nan 0.000 0.446 288 M N -1.477 118.093 119.600 -0.050 0.000 2.758 288 M HA -0.295 4.185 4.480 0.000 0.000 0.262 288 M C 2.219 178.502 176.300 -0.028 0.000 1.052 288 M CA 2.362 57.633 55.300 -0.049 0.000 1.059 288 M CB -1.539 31.012 32.600 -0.083 0.000 1.265 288 M HN 0.487 nan 8.290 nan 0.000 0.486 289 L N 0.514 121.715 121.223 -0.036 0.000 2.042 289 L HA -0.235 4.105 4.340 0.000 0.000 0.210 289 L C 2.555 179.430 176.870 0.007 0.000 1.076 289 L CA 2.137 56.969 54.840 -0.013 0.000 0.749 289 L CB -0.932 41.117 42.059 -0.016 0.000 0.893 289 L HN 0.385 nan 8.230 nan 0.000 0.432 290 Q N 0.040 119.839 119.800 -0.002 0.000 2.077 290 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 290 Q C 1.782 177.789 176.000 0.011 0.000 0.989 290 Q CA 2.452 58.257 55.803 0.004 0.000 0.853 290 Q CB -0.541 28.194 28.738 -0.004 0.000 0.907 290 Q HN 0.635 nan 8.270 nan 0.000 0.418 291 D N -0.364 120.042 120.400 0.010 0.000 2.133 291 D HA -0.172 4.468 4.640 0.000 0.000 0.195 291 D C 1.771 178.092 176.300 0.035 0.000 0.997 291 D CA 1.677 55.687 54.000 0.018 0.000 0.840 291 D CB -0.182 40.628 40.800 0.017 0.000 0.947 291 D HN 0.385 nan 8.370 nan 0.000 0.452 292 I N 0.716 121.316 120.570 0.051 0.000 2.202 292 I HA -0.248 3.922 4.170 0.000 0.000 0.242 292 I C 2.453 178.602 176.117 0.053 0.000 1.091 292 I CA 0.858 62.202 61.300 0.074 0.000 1.368 292 I CB -0.401 37.665 38.000 0.111 0.000 1.058 292 I HN -0.014 nan 8.210 nan 0.000 0.410 293 A N 1.086 123.931 122.820 0.041 0.000 1.852 293 A HA -0.290 4.030 4.320 0.000 0.000 0.217 293 A C 2.387 179.988 177.584 0.027 0.000 1.215 293 A CA 3.040 55.097 52.037 0.034 0.000 0.641 293 A CB -1.424 17.591 19.000 0.025 0.000 0.838 293 A HN 0.393 nan 8.150 nan 0.000 0.450 294 T N 0.080 114.646 114.554 0.021 0.000 2.564 294 T HA -0.289 4.061 4.350 0.000 0.000 0.264 294 T C 1.819 176.528 174.700 0.015 0.000 1.100 294 T CA 2.051 64.160 62.100 0.015 0.000 1.171 294 T CB -0.697 68.178 68.868 0.012 0.000 0.863 294 T HN 0.410 nan 8.240 nan 0.000 0.430 295 L N 1.441 122.675 121.223 0.019 0.000 2.079 295 L HA -0.101 4.239 4.340 0.000 0.000 0.210 295 L C 2.520 179.397 176.870 0.012 0.000 1.081 295 L CA 2.501 57.350 54.840 0.016 0.000 0.752 295 L CB -1.127 40.945 42.059 0.022 0.000 0.896 295 L HN 0.550 nan 8.230 nan 0.000 0.433 296 T N -4.082 110.484 114.554 0.020 0.000 3.081 296 T HA 0.304 4.654 4.350 0.000 0.000 0.250 296 T C 1.381 176.090 174.700 0.014 0.000 1.100 296 T CA 0.289 62.398 62.100 0.015 0.000 1.038 296 T CB -0.347 68.538 68.868 0.027 0.000 0.962 296 T HN 0.688 nan 8.240 nan 0.000 0.516 297 G N 0.696 109.506 108.800 0.017 0.000 2.221 297 G HA2 -0.015 3.945 3.960 0.000 0.000 0.265 297 G HA3 -0.015 3.945 3.960 0.000 0.000 0.265 297 G C 0.336 175.254 174.900 0.029 0.000 1.041 297 G CA -0.128 44.983 45.100 0.018 0.000 0.807 297 G HN 1.038 nan 8.290 nan 0.000 0.502 298 G N -1.491 107.330 108.800 0.035 0.000 2.491 298 G HA2 0.718 4.678 3.960 0.000 0.000 0.327 298 G HA3 0.718 4.678 3.960 0.000 0.000 0.327 298 G C -0.176 174.746 174.900 0.036 0.000 1.189 298 G CA 0.219 45.346 45.100 0.045 0.000 0.956 298 G HN 0.532 nan 8.290 nan 0.000 0.491 299 T N 0.055 114.631 114.554 0.036 0.000 2.859 299 T HA 0.455 4.805 4.350 0.000 0.000 0.281 299 T C 0.246 174.961 174.700 0.025 0.000 1.005 299 T CA -0.330 61.785 62.100 0.026 0.000 1.025 299 T CB 1.488 70.370 68.868 0.023 0.000 0.977 299 T HN 0.797 nan 8.240 nan 0.000 0.458 300 V N 1.316 121.241 119.914 0.019 0.000 2.385 300 V HA 0.517 4.637 4.120 0.000 0.000 0.269 300 V C -0.213 175.888 176.094 0.013 0.000 1.043 300 V CA -0.863 61.446 62.300 0.016 0.000 0.906 300 V CB -0.057 31.773 31.823 0.012 0.000 0.995 300 V HN 0.665 nan 8.190 nan 0.000 0.467 301 I N 4.987 125.565 120.570 0.013 0.000 2.278 301 I HA 0.225 4.395 4.170 0.000 0.000 0.300 301 I C 0.876 176.997 176.117 0.008 0.000 1.174 301 I CA 0.930 62.236 61.300 0.010 0.000 1.347 301 I CB -0.088 37.918 38.000 0.011 0.000 1.473 301 I HN 0.687 nan 8.210 nan 0.000 0.595 302 S N 5.250 120.954 115.700 0.006 0.000 2.475 302 S HA 0.241 4.711 4.470 0.000 0.000 0.281 302 S C 1.142 175.744 174.600 0.004 0.000 1.198 302 S CA -0.700 57.502 58.200 0.004 0.000 1.063 302 S CB 1.169 64.370 63.200 0.002 0.000 0.972 302 S HN 0.441 nan 8.310 nan 0.000 0.486 303 E N 2.227 122.429 120.200 0.004 0.000 2.347 303 E HA -0.088 4.262 4.350 0.000 0.000 0.196 303 E C 0.520 177.122 176.600 0.003 0.000 1.008 303 E CA 0.618 57.021 56.400 0.004 0.000 0.852 303 E CB 0.030 29.733 29.700 0.005 0.000 0.783 303 E HN 0.715 nan 8.360 nan 0.000 0.505 304 E N 0.142 120.343 120.200 0.003 0.000 2.416 304 E HA 0.088 4.438 4.350 0.000 0.000 0.189 304 E C 1.067 177.667 176.600 0.001 0.000 1.091 304 E CA 0.036 56.437 56.400 0.002 0.000 0.889 304 E CB 0.160 29.860 29.700 0.001 0.000 1.015 304 E HN 0.244 nan 8.360 nan 0.000 0.479 305 I N -1.737 118.834 120.570 0.002 0.000 4.670 305 I HA 0.176 4.346 4.170 0.000 0.000 0.339 305 I C 1.346 177.464 176.117 0.002 0.000 1.310 305 I CA 0.061 61.361 61.300 0.001 0.000 1.288 305 I CB 1.156 39.157 38.000 0.002 0.000 1.427 305 I HN 0.222 nan 8.210 nan 0.000 0.494 306 G N 2.001 110.802 108.800 0.002 0.000 2.253 306 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 306 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 306 G C 0.454 175.355 174.900 0.002 0.000 0.998 306 G CA -0.014 45.087 45.100 0.002 0.000 0.621 306 G HN 0.276 nan 8.290 nan 0.000 0.524 307 M N 1.291 120.892 119.600 0.002 0.000 2.269 307 M HA 0.411 4.891 4.480 0.000 0.000 0.350 307 M C 0.497 176.799 176.300 0.002 0.000 1.429 307 M CA 0.788 56.089 55.300 0.002 0.000 1.063 307 M CB 0.615 33.217 32.600 0.003 0.000 1.841 307 M HN 0.389 nan 8.290 nan 0.000 0.455 308 E N 2.311 122.512 120.200 0.001 0.000 2.316 308 E HA 0.363 4.713 4.350 0.000 0.000 0.258 308 E C 0.238 176.838 176.600 0.000 0.000 0.952 308 E CA -0.701 55.700 56.400 0.001 0.000 0.818 308 E CB 1.401 31.101 29.700 0.000 0.000 1.260 308 E HN 0.739 nan 8.360 nan 0.000 0.416 309 L N 0.909 122.132 121.223 0.000 0.000 2.027 309 L HA -0.139 4.201 4.340 0.000 0.000 0.206 309 L C 2.149 179.015 176.870 -0.007 0.000 1.074 309 L CA 1.266 56.105 54.840 -0.002 0.000 0.745 309 L CB -0.447 41.612 42.059 0.000 0.000 0.898 309 L HN 0.632 nan 8.230 nan 0.000 0.433 310 E N 0.477 120.673 120.200 -0.006 0.000 2.160 310 E HA -0.196 4.154 4.350 0.000 0.000 0.195 310 E C 0.651 177.245 176.600 -0.010 0.000 0.991 310 E CA 0.956 57.350 56.400 -0.010 0.000 0.810 310 E CB -0.065 29.630 29.700 -0.007 0.000 0.742 310 E HN 0.230 nan 8.360 nan 0.000 0.466 311 K N 0.763 121.159 120.400 -0.007 0.000 3.006 311 K HA 0.302 4.622 4.320 0.000 0.000 0.262 311 K C -0.913 175.683 176.600 -0.006 0.000 1.289 311 K CA -0.069 56.215 56.287 -0.006 0.000 1.245 311 K CB 0.890 33.388 32.500 -0.003 0.000 1.614 311 K HN 0.071 nan 8.250 nan 0.000 0.322 312 A N -0.214 122.599 122.820 -0.011 0.000 2.540 312 A HA 0.711 5.031 4.320 0.000 0.000 0.297 312 A C -0.672 176.899 177.584 -0.023 0.000 1.056 312 A CA -0.679 51.351 52.037 -0.012 0.000 0.700 312 A CB 1.374 20.369 19.000 -0.009 0.000 1.280 312 A HN 0.203 nan 8.150 nan 0.000 0.398 313 T N 1.643 116.184 114.554 -0.022 0.000 2.901 313 T HA 0.454 4.804 4.350 0.000 0.000 0.293 313 T C 1.142 175.823 174.700 -0.031 0.000 1.084 313 T CA -0.568 61.511 62.100 -0.036 0.000 1.008 313 T CB 1.095 69.947 68.868 -0.027 0.000 1.170 313 T HN 0.479 nan 8.240 nan 0.000 0.509 314 L N 1.218 122.405 121.223 -0.061 0.000 2.085 314 L HA -0.252 4.088 4.340 0.000 0.000 0.218 314 L C 2.586 179.487 176.870 0.053 0.000 1.080 314 L CA 2.135 56.955 54.840 -0.033 0.000 0.776 314 L CB -1.169 40.849 42.059 -0.069 0.000 0.891 314 L HN 0.896 nan 8.230 nan 0.000 0.437 315 E N -0.908 119.313 120.200 0.036 0.000 2.394 315 E HA -0.259 4.091 4.350 0.000 0.000 0.202 315 E C 0.903 177.529 176.600 0.042 0.000 1.029 315 E CA 1.562 57.988 56.400 0.043 0.000 0.855 315 E CB -0.420 29.295 29.700 0.025 0.000 0.770 315 E HN 0.632 nan 8.360 nan 0.000 0.527 316 D N 0.126 120.549 120.400 0.039 0.000 2.380 316 D HA 0.076 4.716 4.640 0.000 0.000 0.212 316 D C 0.519 176.852 176.300 0.054 0.000 1.021 316 D CA -0.061 53.961 54.000 0.036 0.000 0.884 316 D CB 0.204 41.016 40.800 0.021 0.000 1.001 316 D HN 0.100 nan 8.370 nan 0.000 0.506 317 L N 1.085 122.355 121.223 0.079 0.000 2.473 317 L HA 0.294 4.634 4.340 0.000 0.000 0.265 317 L C 1.447 178.386 176.870 0.114 0.000 1.243 317 L CA 0.331 55.241 54.840 0.116 0.000 0.822 317 L CB 0.097 42.275 42.059 0.199 0.000 1.101 317 L HN -0.123 nan 8.230 nan 0.000 0.507 318 G N -0.540 108.324 108.800 0.106 0.000 2.552 318 G HA2 0.688 4.648 3.960 0.000 0.000 0.324 318 G HA3 0.688 4.648 3.960 0.000 0.000 0.324 318 G C -1.253 173.675 174.900 0.047 0.000 1.217 318 G CA -0.366 44.774 45.100 0.067 0.000 0.989 318 G HN 0.475 nan 8.290 nan 0.000 0.490 319 Q N -1.304 118.494 119.800 -0.004 0.000 2.352 319 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 319 Q C -1.079 174.881 176.000 -0.066 0.000 1.006 319 Q CA -0.718 55.043 55.803 -0.071 0.000 0.880 319 Q CB 2.526 31.175 28.738 -0.147 0.000 1.392 319 Q HN 0.886 nan 8.270 nan 0.000 0.401 320 A N 1.195 123.968 122.820 -0.079 0.000 2.566 320 A HA 0.515 4.835 4.320 0.000 0.000 0.292 320 A C -0.367 177.169 177.584 -0.081 0.000 1.112 320 A CA -0.651 51.347 52.037 -0.064 0.000 0.707 320 A CB 1.378 20.352 19.000 -0.043 0.000 1.302 320 A HN 0.721 nan 8.150 nan 0.000 0.409 321 K N -0.282 120.078 120.400 -0.067 0.000 2.366 321 K HA 0.122 4.442 4.320 0.000 0.000 0.198 321 K C 0.437 177.003 176.600 -0.057 0.000 1.044 321 K CA 0.918 57.165 56.287 -0.067 0.000 0.973 321 K CB 0.170 32.637 32.500 -0.055 0.000 0.767 321 K HN 0.536 nan 8.250 nan 0.000 0.475 322 R N -0.793 119.678 120.500 -0.050 0.000 2.733 322 R HA 0.480 4.820 4.340 0.000 0.000 0.272 322 R C -1.998 174.278 176.300 -0.040 0.000 1.029 322 R CA -0.744 55.332 56.100 -0.041 0.000 0.888 322 R CB 2.571 32.849 30.300 -0.036 0.000 1.251 322 R HN -0.109 nan 8.270 nan 0.000 0.464 323 V N 1.206 121.099 119.914 -0.034 0.000 2.963 323 V HA 0.512 4.632 4.120 0.000 0.000 0.272 323 V C -1.852 174.228 176.094 -0.023 0.000 1.559 323 V CA -0.574 61.704 62.300 -0.038 0.000 0.959 323 V CB 2.055 33.858 31.823 -0.034 0.000 1.202 323 V HN 0.621 nan 8.190 nan 0.000 0.447 324 V N 4.406 124.303 119.914 -0.028 0.000 2.925 324 V HA 0.911 5.031 4.120 0.000 0.000 0.311 324 V C -1.141 174.960 176.094 0.012 0.000 1.104 324 V CA -0.738 61.563 62.300 0.001 0.000 0.954 324 V CB 1.944 33.768 31.823 0.000 0.000 1.022 324 V HN 0.812 nan 8.190 nan 0.000 0.427 325 I N 4.250 124.865 120.570 0.076 0.000 2.647 325 I HA 0.632 4.802 4.170 0.000 0.000 0.295 325 I C -0.158 176.080 176.117 0.201 0.000 1.078 325 I CA -0.294 61.083 61.300 0.128 0.000 1.048 325 I CB 2.212 40.346 38.000 0.222 0.000 1.239 325 I HN 1.015 nan 8.210 nan 0.000 0.421 326 N N 4.106 122.896 118.700 0.150 0.000 2.966 326 N HA 0.318 5.058 4.740 0.000 0.000 0.314 326 N C 0.606 176.072 175.510 -0.073 0.000 1.397 326 N CA -0.784 52.363 53.050 0.162 0.000 0.776 326 N CB 1.151 39.685 38.487 0.078 0.000 1.576 326 N HN 0.544 nan 8.380 nan 0.000 0.592 327 K N -0.513 119.828 120.400 -0.098 0.000 2.163 327 K HA -0.234 4.086 4.320 0.000 0.000 0.210 327 K C -0.440 175.828 176.600 -0.553 0.000 1.048 327 K CA 2.764 58.769 56.287 -0.471 0.000 0.928 327 K CB -0.275 32.163 32.500 -0.104 0.000 0.716 327 K HN 0.779 nan 8.250 nan 0.000 0.459 328 D N -1.832 118.414 120.400 -0.257 0.000 2.783 328 D HA 0.103 4.743 4.640 0.000 0.000 0.306 328 D C -0.918 175.357 176.300 -0.043 0.000 1.633 328 D CA -0.416 53.490 54.000 -0.156 0.000 0.796 328 D CB 0.330 41.072 40.800 -0.096 0.000 1.230 328 D HN -0.080 nan 8.370 nan 0.000 0.441 329 T N -0.226 114.309 114.554 -0.033 0.000 3.041 329 T HA 0.611 4.961 4.350 0.000 0.000 0.321 329 T C -1.008 173.673 174.700 -0.032 0.000 1.184 329 T CA -0.399 61.703 62.100 0.003 0.000 1.050 329 T CB 2.283 71.150 68.868 -0.002 0.000 1.159 329 T HN -0.086 nan 8.240 nan 0.000 0.469 330 T N 1.989 116.466 114.554 -0.129 0.000 2.841 330 T HA 0.737 5.087 4.350 0.000 0.000 0.283 330 T C -0.623 173.786 174.700 -0.486 0.000 1.000 330 T CA -0.627 61.310 62.100 -0.272 0.000 0.977 330 T CB 1.793 70.493 68.868 -0.280 0.000 0.979 330 T HN 0.643 nan 8.240 nan 0.000 0.446 331 T N 3.121 117.497 114.554 -0.296 0.000 2.971 331 T HA 0.661 5.011 4.350 0.000 0.000 0.304 331 T C -0.758 173.838 174.700 -0.173 0.000 1.038 331 T CA -0.855 61.089 62.100 -0.260 0.000 1.007 331 T CB 0.278 69.052 68.868 -0.157 0.000 1.055 331 T HN 0.622 nan 8.240 nan 0.000 0.451 332 I N 2.718 123.192 120.570 -0.159 0.000 2.525 332 I HA 0.724 4.894 4.170 0.000 0.000 0.301 332 I C -0.943 175.134 176.117 -0.066 0.000 0.992 332 I CA -1.304 59.942 61.300 -0.091 0.000 1.162 332 I CB 1.715 39.675 38.000 -0.066 0.000 1.332 332 I HN 0.544 nan 8.210 nan 0.000 0.458 333 I N 3.906 124.445 120.570 -0.051 0.000 2.410 333 I HA 0.327 4.497 4.170 0.000 0.000 0.286 333 I C -1.044 175.050 176.117 -0.039 0.000 1.009 333 I CA -0.312 60.962 61.300 -0.044 0.000 1.111 333 I CB 1.380 39.355 38.000 -0.042 0.000 1.262 333 I HN 0.712 nan 8.210 nan 0.000 0.443 334 D N 5.125 125.505 120.400 -0.033 0.000 4.248 334 D HA -0.103 4.537 4.640 0.000 0.000 0.248 334 D C -0.093 176.188 176.300 -0.032 0.000 1.056 334 D CA 0.786 54.767 54.000 -0.031 0.000 1.191 334 D CB -0.180 40.600 40.800 -0.034 0.000 0.870 334 D HN 0.814 nan 8.370 nan 0.000 0.410 335 G N 1.429 110.215 108.800 -0.023 0.000 2.353 335 G HA2 0.435 4.395 3.960 0.000 0.000 0.284 335 G HA3 0.435 4.395 3.960 0.000 0.000 0.284 335 G C 1.396 176.284 174.900 -0.020 0.000 1.172 335 G CA -0.370 44.719 45.100 -0.019 0.000 0.854 335 G HN 0.386 nan 8.290 nan 0.000 0.485 336 V N 2.826 122.725 119.914 -0.025 0.000 3.383 336 V HA -0.006 4.114 4.120 0.000 0.000 0.272 336 V C 2.120 178.206 176.094 -0.013 0.000 1.181 336 V CA 0.706 62.991 62.300 -0.024 0.000 1.171 336 V CB -1.247 30.556 31.823 -0.033 0.000 0.800 336 V HN 0.799 nan 8.190 nan 0.000 0.515 337 G N 1.292 110.088 108.800 -0.007 0.000 2.224 337 G HA2 0.005 3.965 3.960 0.000 0.000 0.239 337 G HA3 0.005 3.965 3.960 0.000 0.000 0.239 337 G C 0.062 174.960 174.900 -0.003 0.000 1.240 337 G CA -0.229 44.870 45.100 -0.001 0.000 0.896 337 G HN 0.338 nan 8.290 nan 0.000 0.496 338 E N 2.394 122.593 120.200 -0.001 0.000 2.417 338 E HA -0.013 4.337 4.350 0.000 0.000 0.261 338 E C 1.313 177.912 176.600 -0.002 0.000 1.000 338 E CA -0.237 56.162 56.400 -0.002 0.000 0.919 338 E CB 0.832 30.532 29.700 -0.000 0.000 0.955 338 E HN 0.554 nan 8.360 nan 0.000 0.455 339 E N 2.752 122.950 120.200 -0.003 0.000 2.086 339 E HA -0.274 4.076 4.350 0.000 0.000 0.200 339 E C 1.725 178.323 176.600 -0.002 0.000 1.012 339 E CA 1.665 58.063 56.400 -0.003 0.000 0.812 339 E CB -0.323 29.374 29.700 -0.004 0.000 0.743 339 E HN 0.615 nan 8.360 nan 0.000 0.453 340 A N 1.812 124.631 122.820 -0.002 0.000 1.859 340 A HA -0.242 4.078 4.320 0.000 0.000 0.218 340 A C 2.500 180.084 177.584 -0.001 0.000 1.209 340 A CA 3.145 55.182 52.037 -0.001 0.000 0.639 340 A CB -1.177 17.823 19.000 -0.001 0.000 0.835 340 A HN 0.323 nan 8.150 nan 0.000 0.450 341 A N -0.124 122.697 122.820 0.000 0.000 1.859 341 A HA -0.215 4.105 4.320 0.000 0.000 0.218 341 A C 2.147 179.732 177.584 0.001 0.000 1.209 341 A CA 1.989 54.027 52.037 0.001 0.000 0.639 341 A CB -0.993 18.009 19.000 0.003 0.000 0.835 341 A HN 0.578 nan 8.150 nan 0.000 0.450 342 I N -0.621 119.950 120.570 0.001 0.000 2.053 342 I HA -0.381 3.789 4.170 0.000 0.000 0.236 342 I C 2.812 178.929 176.117 0.000 0.000 1.038 342 I CA 1.903 63.204 61.300 0.002 0.000 1.304 342 I CB -0.750 37.251 38.000 0.001 0.000 1.023 342 I HN 0.388 nan 8.210 nan 0.000 0.395 343 Q N 0.835 120.634 119.800 -0.001 0.000 2.133 343 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 343 Q C 2.279 178.278 176.000 -0.002 0.000 0.991 343 Q CA 2.033 57.835 55.803 -0.002 0.000 0.867 343 Q CB -1.232 27.505 28.738 -0.002 0.000 0.911 343 Q HN 0.716 nan 8.270 nan 0.000 0.417 344 G N 0.925 109.724 108.800 -0.002 0.000 2.433 344 G HA2 -0.339 3.621 3.960 0.000 0.000 0.216 344 G HA3 -0.339 3.621 3.960 0.000 0.000 0.216 344 G C 1.617 176.515 174.900 -0.002 0.000 1.186 344 G CA 1.041 46.140 45.100 -0.002 0.000 0.779 344 G HN 0.309 nan 8.290 nan 0.000 0.543 345 R N 0.295 120.794 120.500 -0.002 0.000 2.113 345 R HA -0.128 4.212 4.340 0.000 0.000 0.244 345 R C 2.654 178.951 176.300 -0.004 0.000 1.142 345 R CA 1.880 57.978 56.100 -0.002 0.000 0.953 345 R CB -1.028 29.271 30.300 -0.000 0.000 0.860 345 R HN 0.244 nan 8.270 nan 0.000 0.438 346 V N 0.758 120.669 119.914 -0.003 0.000 2.250 346 V HA -0.339 3.781 4.120 0.000 0.000 0.250 346 V C 2.415 178.505 176.094 -0.006 0.000 1.060 346 V CA 2.230 64.527 62.300 -0.005 0.000 1.030 346 V CB -1.315 30.506 31.823 -0.003 0.000 0.643 346 V HN 0.607 nan 8.190 nan 0.000 0.445 347 A N -0.666 122.151 122.820 -0.005 0.000 1.896 347 A HA -0.392 3.928 4.320 0.000 0.000 0.220 347 A C 2.154 179.734 177.584 -0.007 0.000 1.206 347 A CA 2.671 54.705 52.037 -0.005 0.000 0.647 347 A CB -0.715 18.283 19.000 -0.004 0.000 0.828 347 A HN 0.695 nan 8.150 nan 0.000 0.455 348 Q N -0.578 119.218 119.800 -0.007 0.000 1.998 348 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 348 Q C 2.184 178.177 176.000 -0.012 0.000 1.002 348 Q CA 1.963 57.761 55.803 -0.009 0.000 0.858 348 Q CB -0.501 28.231 28.738 -0.009 0.000 0.932 348 Q HN 0.767 nan 8.270 nan 0.000 0.416 349 I N 0.460 121.022 120.570 -0.014 0.000 2.091 349 I HA -0.347 3.823 4.170 0.000 0.000 0.239 349 I C 2.499 178.606 176.117 -0.017 0.000 1.061 349 I CA 1.120 62.409 61.300 -0.018 0.000 1.317 349 I CB -0.514 37.475 38.000 -0.018 0.000 1.031 349 I HN 0.211 nan 8.210 nan 0.000 0.401 350 R N 0.646 121.138 120.500 -0.013 0.000 2.159 350 R HA -0.293 4.047 4.340 0.000 0.000 0.249 350 R C 2.127 178.421 176.300 -0.011 0.000 1.136 350 R CA 2.005 58.098 56.100 -0.011 0.000 0.951 350 R CB -1.187 29.108 30.300 -0.008 0.000 0.876 350 R HN 0.582 nan 8.270 nan 0.000 0.440 351 Q N 0.896 120.690 119.800 -0.010 0.000 1.975 351 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 351 Q C 2.052 178.045 176.000 -0.012 0.000 0.990 351 Q CA 1.942 57.739 55.803 -0.009 0.000 0.845 351 Q CB -0.105 28.628 28.738 -0.009 0.000 0.913 351 Q HN 0.445 nan 8.270 nan 0.000 0.420 352 Q N -0.067 119.724 119.800 -0.015 0.000 2.315 352 Q HA -0.215 4.125 4.340 0.000 0.000 0.213 352 Q C 1.909 177.897 176.000 -0.020 0.000 0.994 352 Q CA 1.567 57.359 55.803 -0.018 0.000 0.906 352 Q CB -0.343 28.381 28.738 -0.023 0.000 0.918 352 Q HN 0.550 nan 8.270 nan 0.000 0.427 353 I N 1.094 121.653 120.570 -0.019 0.000 3.176 353 I HA -0.187 3.983 4.170 0.000 0.000 0.275 353 I C 2.337 178.447 176.117 -0.012 0.000 1.298 353 I CA 0.577 61.866 61.300 -0.018 0.000 1.445 353 I CB -0.520 37.470 38.000 -0.017 0.000 1.075 353 I HN 0.333 nan 8.210 nan 0.000 0.482 354 E N 1.530 121.724 120.200 -0.010 0.000 2.058 354 E HA -0.285 4.065 4.350 0.000 0.000 0.194 354 E C 1.588 178.184 176.600 -0.006 0.000 0.997 354 E CA 1.374 57.770 56.400 -0.007 0.000 0.801 354 E CB -0.355 29.342 29.700 -0.006 0.000 0.746 354 E HN 0.369 nan 8.360 nan 0.000 0.450 355 E N 1.422 121.618 120.200 -0.007 0.000 2.113 355 E HA -0.211 4.139 4.350 0.000 0.000 0.210 355 E C 1.377 177.975 176.600 -0.002 0.000 1.040 355 E CA 1.963 58.360 56.400 -0.005 0.000 0.847 355 E CB -0.650 29.045 29.700 -0.008 0.000 0.755 355 E HN 0.541 nan 8.360 nan 0.000 0.459 356 A N -0.410 122.408 122.820 -0.004 0.000 2.744 356 A HA -0.318 4.002 4.320 0.000 0.000 0.300 356 A C 1.396 178.985 177.584 0.008 0.000 1.512 356 A CA 1.430 53.467 52.037 0.001 0.000 0.851 356 A CB -2.346 16.656 19.000 0.002 0.000 0.987 356 A HN 0.295 nan 8.150 nan 0.000 0.507 357 T N -0.784 113.775 114.554 0.008 0.000 3.098 357 T HA 0.276 4.626 4.350 0.000 0.000 0.266 357 T C 0.675 175.390 174.700 0.025 0.000 1.145 357 T CA 1.426 63.534 62.100 0.014 0.000 1.092 357 T CB -0.194 68.681 68.868 0.011 0.000 0.908 357 T HN 1.438 nan 8.240 nan 0.000 0.526 358 S N -0.200 115.519 115.700 0.032 0.000 2.556 358 S HA 0.239 4.709 4.470 0.000 0.000 0.280 358 S C -1.136 173.502 174.600 0.063 0.000 1.141 358 S CA -0.780 57.454 58.200 0.057 0.000 0.883 358 S CB 1.295 64.550 63.200 0.092 0.000 1.103 358 S HN 0.019 nan 8.310 nan 0.000 0.453 359 D N 1.655 122.101 120.400 0.077 0.000 2.363 359 D HA 0.103 4.743 4.640 0.000 0.000 0.226 359 D C 0.761 177.139 176.300 0.129 0.000 1.020 359 D CA 0.653 54.698 54.000 0.076 0.000 0.892 359 D CB 0.039 40.876 40.800 0.061 0.000 0.900 359 D HN 0.540 nan 8.370 nan 0.000 0.531 360 Y N 0.614 120.913 120.300 -0.003 0.000 2.464 360 Y HA 0.085 4.635 4.550 0.000 0.000 0.288 360 Y C 1.120 177.013 175.900 -0.011 0.000 1.133 360 Y CA 0.746 58.843 58.100 -0.004 0.000 1.223 360 Y CB 0.172 38.630 38.460 -0.003 0.000 1.187 360 Y HN -0.216 nan 8.280 nan 0.000 0.539 361 D N -0.018 120.371 120.400 -0.018 0.000 2.117 361 D HA -0.081 4.559 4.640 0.000 0.000 0.198 361 D C 2.138 178.379 176.300 -0.098 0.000 0.982 361 D CA 1.278 55.210 54.000 -0.115 0.000 0.828 361 D CB -0.145 40.641 40.800 -0.023 0.000 0.967 361 D HN 0.199 nan 8.370 nan 0.000 0.464 362 R N 0.515 120.991 120.500 -0.039 0.000 2.066 362 R HA -0.104 4.236 4.340 0.000 0.000 0.232 362 R C 2.137 178.410 176.300 -0.045 0.000 1.131 362 R CA 1.218 57.300 56.100 -0.031 0.000 0.955 362 R CB -0.041 30.257 30.300 -0.004 0.000 0.851 362 R HN 0.194 nan 8.270 nan 0.000 0.432 363 E N 0.438 120.616 120.200 -0.036 0.000 2.097 363 E HA -0.281 4.069 4.350 0.000 0.000 0.196 363 E C 1.701 178.245 176.600 -0.093 0.000 1.000 363 E CA 1.540 57.919 56.400 -0.036 0.000 0.804 363 E CB 0.116 29.824 29.700 0.014 0.000 0.740 363 E HN 0.003 nan 8.360 nan 0.000 0.454 364 K N 0.613 120.895 120.400 -0.197 0.000 1.973 364 K HA -0.092 4.228 4.320 0.000 0.000 0.212 364 K C 2.208 178.720 176.600 -0.146 0.000 1.047 364 K CA 1.417 57.555 56.287 -0.247 0.000 0.937 364 K CB -0.637 31.605 32.500 -0.430 0.000 0.721 364 K HN 0.144 nan 8.250 nan 0.000 0.440 365 L N 0.644 121.791 121.223 -0.128 0.000 2.064 365 L HA -0.333 4.007 4.340 0.000 0.000 0.216 365 L C 2.627 179.463 176.870 -0.057 0.000 1.077 365 L CA 1.659 56.450 54.840 -0.083 0.000 0.766 365 L CB -0.615 41.405 42.059 -0.066 0.000 0.890 365 L HN 0.332 nan 8.230 nan 0.000 0.435 366 Q N 0.617 120.386 119.800 -0.051 0.000 2.014 366 Q HA -0.264 4.076 4.340 0.000 0.000 0.207 366 Q C 1.986 177.971 176.000 -0.025 0.000 0.993 366 Q CA 2.178 57.963 55.803 -0.031 0.000 0.850 366 Q CB -0.206 28.517 28.738 -0.024 0.000 0.916 366 Q HN 0.487 nan 8.270 nan 0.000 0.417 367 E N -0.482 119.700 120.200 -0.031 0.000 2.130 367 E HA -0.248 4.102 4.350 0.000 0.000 0.196 367 E C 2.163 178.757 176.600 -0.011 0.000 0.998 367 E CA 1.330 57.720 56.400 -0.017 0.000 0.806 367 E CB -0.188 29.499 29.700 -0.022 0.000 0.738 367 E HN 0.297 nan 8.360 nan 0.000 0.459 368 R N 0.410 120.895 120.500 -0.025 0.000 2.073 368 R HA -0.114 4.226 4.340 0.000 0.000 0.234 368 R C 2.507 178.803 176.300 -0.007 0.000 1.134 368 R CA 1.296 57.386 56.100 -0.015 0.000 0.952 368 R CB -0.511 29.770 30.300 -0.031 0.000 0.850 368 R HN 0.052 nan 8.270 nan 0.000 0.433 369 V N 1.442 121.348 119.914 -0.013 0.000 2.324 369 V HA -0.326 3.794 4.120 0.000 0.000 0.250 369 V C 2.443 178.536 176.094 -0.002 0.000 1.060 369 V CA 2.030 64.325 62.300 -0.008 0.000 1.042 369 V CB -0.919 30.898 31.823 -0.011 0.000 0.650 369 V HN 0.443 nan 8.190 nan 0.000 0.450 370 A N 0.018 122.838 122.820 -0.000 0.000 1.829 370 A HA -0.222 4.098 4.320 0.000 0.000 0.216 370 A C 2.271 179.861 177.584 0.010 0.000 1.207 370 A CA 1.997 54.037 52.037 0.005 0.000 0.622 370 A CB -0.695 18.309 19.000 0.007 0.000 0.846 370 A HN 0.392 nan 8.150 nan 0.000 0.447 371 K N -0.804 119.607 120.400 0.019 0.000 2.066 371 K HA -0.247 4.073 4.320 0.000 0.000 0.221 371 K C 1.920 178.534 176.600 0.023 0.000 1.056 371 K CA 1.911 58.215 56.287 0.029 0.000 0.950 371 K CB -1.187 31.345 32.500 0.054 0.000 0.726 371 K HN 0.429 nan 8.250 nan 0.000 0.456 372 L N 0.389 121.624 121.223 0.021 0.000 1.988 372 L HA -0.070 4.270 4.340 0.000 0.000 0.207 372 L C 2.237 179.111 176.870 0.007 0.000 1.071 372 L CA 2.207 57.056 54.840 0.016 0.000 0.744 372 L CB -0.784 41.284 42.059 0.014 0.000 0.893 372 L HN 0.214 nan 8.230 nan 0.000 0.433 373 A N -1.130 121.693 122.820 0.004 0.000 2.067 373 A HA 0.125 4.445 4.320 0.000 0.000 0.217 373 A C 2.219 179.803 177.584 0.000 0.000 1.156 373 A CA 0.896 52.934 52.037 0.001 0.000 0.683 373 A CB -1.217 17.783 19.000 -0.000 0.000 0.808 373 A HN 0.513 nan 8.150 nan 0.000 0.455 374 G N -0.378 108.423 108.800 0.002 0.000 2.422 374 G HA2 0.337 4.297 3.960 0.000 0.000 0.218 374 G HA3 0.337 4.297 3.960 0.000 0.000 0.218 374 G C 1.111 176.009 174.900 -0.003 0.000 1.140 374 G CA 0.709 45.809 45.100 0.000 0.000 0.775 374 G HN 1.672 nan 8.290 nan 0.000 0.545 375 G N -1.785 107.013 108.800 -0.003 0.000 2.856 375 G HA2 0.015 3.975 3.960 0.000 0.000 0.674 375 G HA3 0.015 3.975 3.960 0.000 0.000 0.674 375 G C -0.630 174.263 174.900 -0.012 0.000 1.519 375 G CA -0.354 44.742 45.100 -0.008 0.000 0.940 375 G HN 0.941 nan 8.290 nan 0.000 0.564 376 V N 1.290 121.194 119.914 -0.017 0.000 2.409 376 V HA 0.721 4.841 4.120 0.000 0.000 0.291 376 V C 0.905 176.985 176.094 -0.023 0.000 1.020 376 V CA -0.075 62.211 62.300 -0.023 0.000 0.848 376 V CB 1.237 33.042 31.823 -0.031 0.000 0.990 376 V HN 1.954 nan 8.190 nan 0.000 0.430 377 A N 5.025 127.831 122.820 -0.022 0.000 2.363 377 A HA 0.764 5.084 4.320 0.000 0.000 0.270 377 A C -0.103 177.466 177.584 -0.025 0.000 1.121 377 A CA -0.263 51.761 52.037 -0.021 0.000 0.800 377 A CB 0.872 19.861 19.000 -0.019 0.000 1.052 377 A HN 1.410 nan 8.150 nan 0.000 0.493 378 V N 0.757 120.657 119.914 -0.024 0.000 2.960 378 V HA 0.868 4.988 4.120 0.000 0.000 0.315 378 V C -0.498 175.583 176.094 -0.023 0.000 1.087 378 V CA -0.895 61.389 62.300 -0.026 0.000 0.982 378 V CB 1.562 33.369 31.823 -0.026 0.000 1.039 378 V HN 0.716 nan 8.190 nan 0.000 0.437 379 I N 1.714 122.270 120.570 -0.024 0.000 2.730 379 I HA 0.578 4.748 4.170 0.000 0.000 0.298 379 I C -0.559 175.547 176.117 -0.019 0.000 1.089 379 I CA -0.815 60.472 61.300 -0.020 0.000 1.041 379 I CB 2.630 40.617 38.000 -0.021 0.000 1.235 379 I HN 0.638 nan 8.210 nan 0.000 0.423 380 K N 4.705 125.095 120.400 -0.016 0.000 2.572 380 K HA 0.413 4.733 4.320 0.000 0.000 0.244 380 K C -1.089 175.504 176.600 -0.013 0.000 0.965 380 K CA -0.646 55.632 56.287 -0.015 0.000 0.943 380 K CB 2.141 34.633 32.500 -0.014 0.000 1.154 380 K HN 0.277 nan 8.250 nan 0.000 0.447 381 V N 2.746 122.652 119.914 -0.012 0.000 2.458 381 V HA 0.019 4.139 4.120 0.000 0.000 0.287 381 V C 1.049 177.138 176.094 -0.009 0.000 1.009 381 V CA 0.019 62.313 62.300 -0.010 0.000 1.091 381 V CB 0.298 32.116 31.823 -0.009 0.000 0.960 381 V HN 0.846 nan 8.190 nan 0.000 0.476 382 G N 3.558 112.353 108.800 -0.008 0.000 2.507 382 G HA2 0.718 4.678 3.960 0.000 0.000 0.271 382 G HA3 0.718 4.678 3.960 0.000 0.000 0.271 382 G C -0.327 174.570 174.900 -0.006 0.000 1.189 382 G CA 0.230 45.326 45.100 -0.007 0.000 0.859 382 G HN 1.348 nan 8.290 nan 0.000 0.542 383 A N -0.617 122.199 122.820 -0.006 0.000 2.583 383 A HA 0.748 5.068 4.320 0.000 0.000 0.292 383 A C 0.553 178.134 177.584 -0.005 0.000 1.045 383 A CA 0.397 52.431 52.037 -0.005 0.000 0.672 383 A CB 0.444 19.441 19.000 -0.005 0.000 1.283 383 A HN 1.822 nan 8.150 nan 0.000 0.419 384 A N 0.337 123.155 122.820 -0.004 0.000 1.823 384 A HA 0.378 4.698 4.320 0.000 0.000 0.214 384 A C 1.534 179.115 177.584 -0.004 0.000 1.225 384 A CA 2.295 54.329 52.037 -0.004 0.000 0.604 384 A CB -0.954 18.044 19.000 -0.004 0.000 0.878 384 A HN 1.891 nan 8.150 nan 0.000 0.450 385 T N -1.456 113.096 114.554 -0.004 0.000 2.913 385 T HA 0.250 4.600 4.350 0.000 0.000 0.287 385 T C 0.885 175.583 174.700 -0.004 0.000 1.008 385 T CA 0.218 62.315 62.100 -0.004 0.000 1.067 385 T CB 1.226 70.092 68.868 -0.003 0.000 0.996 385 T HN 0.467 nan 8.240 nan 0.000 0.513 386 E N 1.942 122.139 120.200 -0.004 0.000 2.204 386 E HA -0.079 4.271 4.350 0.000 0.000 0.194 386 E C 1.752 178.350 176.600 -0.004 0.000 0.989 386 E CA 0.838 57.235 56.400 -0.005 0.000 0.824 386 E CB 0.051 29.748 29.700 -0.005 0.000 0.756 386 E HN 0.581 nan 8.360 nan 0.000 0.477 387 V N 1.291 121.203 119.914 -0.004 0.000 2.221 387 V HA -0.269 3.851 4.120 0.000 0.000 0.242 387 V C 2.461 178.553 176.094 -0.003 0.000 1.041 387 V CA 2.249 64.547 62.300 -0.003 0.000 0.995 387 V CB -0.846 30.976 31.823 -0.003 0.000 0.635 387 V HN 0.398 nan 8.190 nan 0.000 0.448 388 E N -0.265 119.933 120.200 -0.003 0.000 2.114 388 E HA -0.327 4.023 4.350 0.000 0.000 0.199 388 E C 2.211 178.810 176.600 -0.003 0.000 1.008 388 E CA 2.109 58.508 56.400 -0.003 0.000 0.810 388 E CB -0.225 29.474 29.700 -0.003 0.000 0.739 388 E HN 0.407 nan 8.360 nan 0.000 0.456 389 M N 1.294 120.891 119.600 -0.004 0.000 2.882 389 M HA -0.256 4.224 4.480 0.000 0.000 0.276 389 M C 2.001 178.298 176.300 -0.004 0.000 1.060 389 M CA 2.140 57.438 55.300 -0.004 0.000 1.072 389 M CB -0.737 31.860 32.600 -0.005 0.000 1.214 389 M HN 0.032 nan 8.290 nan 0.000 0.521 390 K N -0.353 120.045 120.400 -0.004 0.000 2.218 390 K HA -0.204 4.116 4.320 0.000 0.000 0.205 390 K C 1.964 178.564 176.600 -0.001 0.000 1.046 390 K CA 1.357 57.642 56.287 -0.003 0.000 0.933 390 K CB -0.277 32.222 32.500 -0.003 0.000 0.728 390 K HN 0.428 nan 8.250 nan 0.000 0.454 391 E N 1.979 122.178 120.200 -0.001 0.000 2.006 391 E HA -0.213 4.137 4.350 0.000 0.000 0.192 391 E C 1.915 178.516 176.600 0.001 0.000 0.993 391 E CA 1.460 57.860 56.400 0.001 0.000 0.808 391 E CB -0.041 29.659 29.700 -0.000 0.000 0.764 391 E HN 0.159 nan 8.360 nan 0.000 0.449 392 K N 1.003 121.403 120.400 -0.000 0.000 2.059 392 K HA -0.247 4.073 4.320 0.000 0.000 0.212 392 K C 2.368 178.968 176.600 -0.000 0.000 1.050 392 K CA 2.228 58.515 56.287 -0.001 0.000 0.927 392 K CB -0.255 32.243 32.500 -0.002 0.000 0.714 392 K HN -0.012 nan 8.250 nan 0.000 0.447 393 K N 0.075 120.474 120.400 -0.002 0.000 2.089 393 K HA -0.243 4.077 4.320 0.000 0.000 0.210 393 K C 1.912 178.513 176.600 0.001 0.000 1.048 393 K CA 1.573 57.859 56.287 -0.003 0.000 0.926 393 K CB -0.286 32.212 32.500 -0.004 0.000 0.714 393 K HN 0.300 nan 8.250 nan 0.000 0.448 394 A N 1.495 124.318 122.820 0.005 0.000 1.841 394 A HA -0.203 4.117 4.320 0.000 0.000 0.216 394 A C 2.097 179.691 177.584 0.018 0.000 1.199 394 A CA 1.926 53.971 52.037 0.013 0.000 0.621 394 A CB -0.713 18.295 19.000 0.013 0.000 0.835 394 A HN 0.418 nan 8.150 nan 0.000 0.445 395 R N -0.661 119.847 120.500 0.014 0.000 2.174 395 R HA -0.162 4.178 4.340 0.000 0.000 0.253 395 R C 1.962 178.271 176.300 0.016 0.000 1.165 395 R CA 1.578 57.687 56.100 0.015 0.000 0.984 395 R CB -0.791 29.515 30.300 0.008 0.000 0.873 395 R HN 0.445 nan 8.270 nan 0.000 0.456 396 V N 1.039 120.957 119.914 0.007 0.000 2.223 396 V HA -0.261 3.859 4.120 0.000 0.000 0.244 396 V C 1.969 178.060 176.094 -0.005 0.000 1.045 396 V CA 2.077 64.376 62.300 -0.001 0.000 1.000 396 V CB -0.563 31.255 31.823 -0.009 0.000 0.635 396 V HN 0.361 nan 8.190 nan 0.000 0.445 397 E N 0.123 120.318 120.200 -0.009 0.000 2.171 397 E HA -0.259 4.091 4.350 0.000 0.000 0.197 397 E C 1.831 178.441 176.600 0.017 0.000 0.997 397 E CA 1.540 57.921 56.400 -0.032 0.000 0.810 397 E CB -0.258 29.433 29.700 -0.014 0.000 0.738 397 E HN 0.642 nan 8.360 nan 0.000 0.467 398 D N 0.630 121.077 120.400 0.078 0.000 2.119 398 D HA -0.179 4.461 4.640 0.000 0.000 0.199 398 D C 1.977 178.348 176.300 0.119 0.000 0.987 398 D CA 1.551 55.634 54.000 0.137 0.000 0.858 398 D CB -0.794 40.051 40.800 0.074 0.000 1.008 398 D HN 0.158 nan 8.370 nan 0.000 0.450 399 A N 1.280 124.135 122.820 0.059 0.000 1.882 399 A HA -0.283 4.037 4.320 0.000 0.000 0.220 399 A C 2.357 179.967 177.584 0.043 0.000 1.253 399 A CA 2.376 54.439 52.037 0.043 0.000 0.664 399 A CB -1.387 17.625 19.000 0.020 0.000 0.838 399 A HN 0.378 nan 8.150 nan 0.000 0.460 400 L N -1.581 119.645 121.223 0.005 0.000 2.040 400 L HA -0.374 3.966 4.340 0.000 0.000 0.228 400 L C 2.626 179.491 176.870 -0.009 0.000 1.092 400 L CA 2.587 57.408 54.840 -0.033 0.000 0.805 400 L CB -0.586 41.415 42.059 -0.096 0.000 0.905 400 L HN 0.621 nan 8.230 nan 0.000 0.443 401 H N -0.353 118.720 119.070 0.004 0.000 2.355 401 H HA -0.263 4.293 4.556 0.000 0.000 0.293 401 H C 2.169 177.501 175.328 0.007 0.000 1.060 401 H CA 1.895 57.947 56.048 0.007 0.000 1.167 401 H CB -0.856 28.912 29.762 0.009 0.000 1.376 401 H HN 0.598 nan 8.280 nan 0.000 0.549 402 A N 0.385 123.311 122.820 0.177 0.000 1.923 402 A HA -0.320 4.000 4.320 0.000 0.000 0.222 402 A C 2.703 180.323 177.584 0.060 0.000 1.258 402 A CA 3.360 55.448 52.037 0.085 0.000 0.670 402 A CB -1.415 17.621 19.000 0.059 0.000 0.834 402 A HN 0.610 nan 8.150 nan 0.000 0.470 403 T N -0.581 114.003 114.554 0.050 0.000 2.635 403 T HA -0.215 4.135 4.350 0.000 0.000 0.267 403 T C 2.009 176.727 174.700 0.030 0.000 1.040 403 T CA 1.718 63.836 62.100 0.030 0.000 1.156 403 T CB -0.309 68.569 68.868 0.017 0.000 0.863 403 T HN 0.582 nan 8.240 nan 0.000 0.430 404 R N 0.870 121.392 120.500 0.036 0.000 2.091 404 R HA -0.040 4.300 4.340 0.000 0.000 0.238 404 R C 2.835 179.158 176.300 0.039 0.000 1.136 404 R CA 1.405 57.525 56.100 0.034 0.000 0.959 404 R CB -0.531 29.791 30.300 0.037 0.000 0.856 404 R HN 0.405 nan 8.270 nan 0.000 0.437 405 A N 1.142 123.993 122.820 0.052 0.000 1.898 405 A HA -0.070 4.250 4.320 0.000 0.000 0.216 405 A C 2.389 179.989 177.584 0.027 0.000 1.181 405 A CA 1.520 53.581 52.037 0.040 0.000 0.620 405 A CB -0.655 18.370 19.000 0.043 0.000 0.819 405 A HN 0.394 nan 8.150 nan 0.000 0.442 406 A N -0.319 122.517 122.820 0.027 0.000 1.883 406 A HA -0.062 4.258 4.320 0.000 0.000 0.217 406 A C 2.248 179.842 177.584 0.016 0.000 1.186 406 A CA 2.029 54.078 52.037 0.020 0.000 0.624 406 A CB -1.123 17.888 19.000 0.019 0.000 0.822 406 A HN 0.411 nan 8.150 nan 0.000 0.444 407 V N 0.253 120.178 119.914 0.017 0.000 2.220 407 V HA -0.343 3.777 4.120 0.000 0.000 0.246 407 V C 2.399 178.501 176.094 0.013 0.000 1.049 407 V CA 2.463 64.772 62.300 0.014 0.000 1.003 407 V CB -1.206 30.625 31.823 0.014 0.000 0.634 407 V HN 0.691 nan 8.190 nan 0.000 0.444 408 E N 0.138 120.347 120.200 0.016 0.000 2.108 408 E HA -0.267 4.083 4.350 0.000 0.000 0.203 408 E C 1.536 178.142 176.600 0.010 0.000 1.022 408 E CA 1.886 58.294 56.400 0.014 0.000 0.823 408 E CB -0.151 29.558 29.700 0.016 0.000 0.744 408 E HN 0.738 nan 8.360 nan 0.000 0.456 409 E N -0.636 119.570 120.200 0.010 0.000 2.759 409 E HA 0.264 4.614 4.350 0.000 0.000 0.220 409 E C 0.352 176.956 176.600 0.007 0.000 0.974 409 E CA 0.094 56.498 56.400 0.006 0.000 1.148 409 E CB 1.435 31.136 29.700 0.002 0.000 1.059 409 E HN 0.243 nan 8.360 nan 0.000 0.493 410 G N 1.442 110.248 108.800 0.009 0.000 2.698 410 G HA2 -0.231 3.729 3.960 0.000 0.000 0.233 410 G HA3 -0.231 3.729 3.960 0.000 0.000 0.233 410 G C -0.115 174.791 174.900 0.010 0.000 1.352 410 G CA -0.299 44.807 45.100 0.010 0.000 0.879 410 G HN 0.571 nan 8.290 nan 0.000 0.567 411 V N -2.885 117.036 119.914 0.011 0.000 3.167 411 V HA 1.018 5.138 4.120 0.000 0.000 0.310 411 V C 0.490 176.591 176.094 0.012 0.000 1.207 411 V CA 0.514 62.821 62.300 0.011 0.000 1.059 411 V CB 1.442 33.272 31.823 0.011 0.000 1.079 411 V HN 2.624 nan 8.190 nan 0.000 0.446 412 V N -2.302 117.619 119.914 0.011 0.000 3.226 412 V HA 0.993 5.113 4.120 0.000 0.000 0.304 412 V C 0.320 176.421 176.094 0.012 0.000 1.336 412 V CA -0.797 61.511 62.300 0.014 0.000 1.066 412 V CB 0.982 32.813 31.823 0.013 0.000 1.087 412 V HN 2.466 nan 8.190 nan 0.000 0.451 413 A N 0.194 123.023 122.820 0.016 0.000 2.567 413 A HA 0.511 4.831 4.320 0.000 0.000 0.240 413 A C 1.223 178.809 177.584 0.003 0.000 1.053 413 A CA 0.649 52.693 52.037 0.011 0.000 0.755 413 A CB -0.239 18.773 19.000 0.019 0.000 0.978 413 A HN 2.242 nan 8.150 nan 0.000 0.507 414 G N 1.463 110.259 108.800 -0.007 0.000 3.393 414 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 414 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 414 G C 0.775 175.664 174.900 -0.018 0.000 1.097 414 G CA 0.681 45.774 45.100 -0.011 0.000 0.780 414 G HN 1.162 nan 8.290 nan 0.000 0.540 415 G N -0.261 108.525 108.800 -0.023 0.000 3.314 415 G HA2 0.402 4.362 3.960 0.000 0.000 0.238 415 G HA3 0.402 4.362 3.960 0.000 0.000 0.238 415 G C 1.190 176.087 174.900 -0.006 0.000 1.184 415 G CA 0.262 45.344 45.100 -0.029 0.000 0.806 415 G HN 1.200 nan 8.290 nan 0.000 0.536 416 G N -1.040 107.760 108.800 0.001 0.000 2.175 416 G HA2 -0.340 3.620 3.960 0.000 0.000 0.244 416 G HA3 -0.340 3.620 3.960 0.000 0.000 0.244 416 G C 1.245 176.155 174.900 0.016 0.000 0.982 416 G CA 0.459 45.565 45.100 0.010 0.000 0.641 416 G HN 0.525 nan 8.290 nan 0.000 0.527 417 V N 1.175 121.097 119.914 0.014 0.000 2.220 417 V HA -0.014 4.106 4.120 0.000 0.000 0.246 417 V C 3.333 179.442 176.094 0.025 0.000 1.049 417 V CA 3.119 65.431 62.300 0.020 0.000 1.003 417 V CB -1.635 30.196 31.823 0.012 0.000 0.634 417 V HN 1.267 nan 8.190 nan 0.000 0.444 418 A N 0.389 123.221 122.820 0.020 0.000 1.923 418 A HA -0.274 4.046 4.320 0.000 0.000 0.222 418 A C 2.227 179.824 177.584 0.021 0.000 1.258 418 A CA 2.604 54.653 52.037 0.021 0.000 0.670 418 A CB -0.842 18.167 19.000 0.015 0.000 0.834 418 A HN 0.438 nan 8.150 nan 0.000 0.470 419 L N -0.755 120.479 121.223 0.019 0.000 2.017 419 L HA -0.164 4.176 4.340 0.000 0.000 0.208 419 L C 2.656 179.539 176.870 0.022 0.000 1.073 419 L CA 1.502 56.353 54.840 0.018 0.000 0.745 419 L CB -1.279 40.790 42.059 0.016 0.000 0.894 419 L HN 0.361 nan 8.230 nan 0.000 0.432 420 I N -0.133 120.453 120.570 0.026 0.000 2.151 420 I HA -0.326 3.844 4.170 0.000 0.000 0.243 420 I C 2.736 178.873 176.117 0.033 0.000 1.080 420 I CA 1.251 62.569 61.300 0.030 0.000 1.339 420 I CB -0.930 37.092 38.000 0.036 0.000 1.039 420 I HN 0.291 nan 8.210 nan 0.000 0.409 421 R N 1.408 121.930 120.500 0.037 0.000 2.147 421 R HA -0.198 4.142 4.340 0.000 0.000 0.225 421 R C 2.415 178.733 176.300 0.031 0.000 1.120 421 R CA 2.933 59.057 56.100 0.041 0.000 0.891 421 R CB -1.045 29.280 30.300 0.043 0.000 0.822 421 R HN 0.302 nan 8.270 nan 0.000 0.433 422 V N -0.951 118.978 119.914 0.025 0.000 2.277 422 V HA -0.305 3.815 4.120 0.000 0.000 0.253 422 V C 2.170 178.275 176.094 0.018 0.000 1.067 422 V CA 2.282 64.594 62.300 0.019 0.000 1.047 422 V CB -1.706 30.126 31.823 0.015 0.000 0.649 422 V HN 0.516 nan 8.190 nan 0.000 0.447 423 A N 1.748 124.580 122.820 0.018 0.000 1.849 423 A HA -0.235 4.085 4.320 0.000 0.000 0.217 423 A C 2.689 180.283 177.584 0.017 0.000 1.202 423 A CA 3.632 55.679 52.037 0.017 0.000 0.629 423 A CB -1.483 17.527 19.000 0.017 0.000 0.834 423 A HN 1.205 nan 8.150 nan 0.000 0.447 424 S N -0.238 115.474 115.700 0.021 0.000 2.402 424 S HA -0.248 4.222 4.470 0.000 0.000 0.233 424 S C 1.886 176.497 174.600 0.018 0.000 1.030 424 S CA 1.546 59.758 58.200 0.021 0.000 1.003 424 S CB -0.382 62.834 63.200 0.027 0.000 0.813 424 S HN 0.464 nan 8.310 nan 0.000 0.477 425 K N 2.288 122.700 120.400 0.019 0.000 1.970 425 K HA -0.038 4.282 4.320 0.000 0.000 0.225 425 K C 1.585 178.193 176.600 0.012 0.000 1.045 425 K CA 1.424 57.721 56.287 0.016 0.000 1.002 425 K CB -1.338 31.171 32.500 0.016 0.000 0.743 425 K HN 0.709 nan 8.250 nan 0.000 0.445 426 L N -0.064 121.166 121.223 0.011 0.000 2.436 426 L HA 0.268 4.608 4.340 0.000 0.000 0.244 426 L C 0.979 177.854 176.870 0.008 0.000 1.396 426 L CA -0.162 54.683 54.840 0.009 0.000 1.217 426 L CB -0.352 41.712 42.059 0.007 0.000 1.420 426 L HN 0.014 nan 8.230 nan 0.000 0.434 427 A N -0.234 122.592 122.820 0.009 0.000 2.275 427 A HA 0.072 4.392 4.320 0.000 0.000 0.212 427 A C 1.573 179.161 177.584 0.006 0.000 1.201 427 A CA 0.182 52.224 52.037 0.008 0.000 0.843 427 A CB -0.010 18.995 19.000 0.009 0.000 0.873 427 A HN 0.623 nan 8.150 nan 0.000 0.492 428 D N -0.792 119.612 120.400 0.006 0.000 2.369 428 D HA 0.039 4.679 4.640 0.000 0.000 0.231 428 D C 0.574 176.877 176.300 0.004 0.000 0.967 428 D CA -0.034 53.969 54.000 0.005 0.000 0.905 428 D CB -0.279 40.523 40.800 0.004 0.000 1.044 428 D HN 0.271 nan 8.370 nan 0.000 0.487 429 L N 2.880 124.106 121.223 0.005 0.000 4.017 429 L HA -0.229 4.111 4.340 0.000 0.000 0.482 429 L C 0.085 176.957 176.870 0.004 0.000 1.045 429 L CA 0.829 55.672 54.840 0.004 0.000 0.650 429 L CB -0.093 41.968 42.059 0.005 0.000 0.973 429 L HN -0.053 nan 8.230 nan 0.000 0.913 430 R N 3.654 124.156 120.500 0.003 0.000 2.923 430 R HA 0.879 5.219 4.340 0.000 0.000 0.252 430 R C 0.048 176.350 176.300 0.003 0.000 1.130 430 R CA -0.330 55.772 56.100 0.003 0.000 1.043 430 R CB 1.400 31.702 30.300 0.003 0.000 1.205 430 R HN 0.770 nan 8.270 nan 0.000 0.495 431 G N -0.168 108.634 108.800 0.003 0.000 2.658 431 G HA2 0.378 4.338 3.960 0.000 0.000 0.292 431 G HA3 0.378 4.338 3.960 0.000 0.000 0.292 431 G C -0.246 174.655 174.900 0.002 0.000 1.320 431 G CA -0.387 44.715 45.100 0.003 0.000 0.933 431 G HN 0.261 nan 8.290 nan 0.000 0.476 432 Q N 0.282 120.084 119.800 0.002 0.000 1.809 432 Q HA -0.057 4.283 4.340 0.000 0.000 0.269 432 Q C 1.423 177.424 176.000 0.002 0.000 0.984 432 Q CA 0.968 56.773 55.803 0.002 0.000 0.885 432 Q CB -0.524 28.215 28.738 0.002 0.000 0.933 432 Q HN 0.688 nan 8.270 nan 0.000 0.422 433 N N 0.910 119.611 118.700 0.002 0.000 2.407 433 N HA -0.124 4.616 4.740 0.000 0.000 0.250 433 N C 0.739 176.251 175.510 0.002 0.000 1.236 433 N CA -0.001 53.051 53.050 0.002 0.000 0.879 433 N CB 0.458 38.946 38.487 0.003 0.000 1.088 433 N HN 0.344 nan 8.380 nan 0.000 0.450 434 E N 2.348 122.550 120.200 0.002 0.000 2.160 434 E HA -0.255 4.095 4.350 0.000 0.000 0.195 434 E C 0.323 176.924 176.600 0.003 0.000 0.991 434 E CA 1.301 57.702 56.400 0.002 0.000 0.810 434 E CB 0.120 29.821 29.700 0.002 0.000 0.742 434 E HN 0.631 nan 8.360 nan 0.000 0.466 435 D N 0.278 120.680 120.400 0.003 0.000 2.351 435 D HA -0.145 4.495 4.640 0.000 0.000 0.216 435 D C 1.559 177.861 176.300 0.004 0.000 0.968 435 D CA 0.833 54.835 54.000 0.003 0.000 0.899 435 D CB 0.046 40.848 40.800 0.003 0.000 0.907 435 D HN 0.474 nan 8.370 nan 0.000 0.514 436 Q N -0.307 119.495 119.800 0.003 0.000 2.297 436 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 436 Q C 1.736 177.738 176.000 0.004 0.000 0.931 436 Q CA 0.121 55.926 55.803 0.004 0.000 0.885 436 Q CB 0.198 28.938 28.738 0.003 0.000 0.991 436 Q HN 0.187 nan 8.270 nan 0.000 0.498 437 N N 0.830 119.532 118.700 0.003 0.000 2.043 437 N HA -0.142 4.598 4.740 0.000 0.000 0.193 437 N C 2.050 177.562 175.510 0.004 0.000 1.037 437 N CA 1.484 54.536 53.050 0.004 0.000 0.851 437 N CB -0.429 38.060 38.487 0.003 0.000 1.027 437 N HN 0.040 nan 8.380 nan 0.000 0.422 438 V N 1.339 121.256 119.914 0.004 0.000 2.252 438 V HA -0.217 3.903 4.120 0.000 0.000 0.249 438 V C 2.603 178.700 176.094 0.005 0.000 1.056 438 V CA 2.139 64.442 62.300 0.004 0.000 1.022 438 V CB -1.568 30.257 31.823 0.004 0.000 0.641 438 V HN 0.358 nan 8.190 nan 0.000 0.445 439 G N 0.348 109.151 108.800 0.005 0.000 2.513 439 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 439 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 439 G C 1.524 176.427 174.900 0.006 0.000 1.160 439 G CA 1.578 46.681 45.100 0.006 0.000 0.767 439 G HN 0.553 nan 8.290 nan 0.000 0.571 440 I N 0.002 120.575 120.570 0.006 0.000 2.252 440 I HA -0.087 4.083 4.170 0.000 0.000 0.245 440 I C 2.766 178.887 176.117 0.006 0.000 1.102 440 I CA 1.172 62.475 61.300 0.006 0.000 1.385 440 I CB -0.222 37.781 38.000 0.005 0.000 1.064 440 I HN 0.019 nan 8.210 nan 0.000 0.414 441 K N 1.111 121.515 120.400 0.006 0.000 1.969 441 K HA -0.135 4.185 4.320 0.000 0.000 0.216 441 K C 2.007 178.611 176.600 0.007 0.000 1.048 441 K CA 1.469 57.760 56.287 0.006 0.000 0.948 441 K CB -0.928 31.576 32.500 0.006 0.000 0.726 441 K HN 0.021 nan 8.250 nan 0.000 0.442 442 V N 1.316 121.234 119.914 0.007 0.000 2.242 442 V HA -0.407 3.713 4.120 0.000 0.000 0.257 442 V C 2.213 178.312 176.094 0.009 0.000 1.073 442 V CA 2.354 64.659 62.300 0.008 0.000 1.058 442 V CB -1.160 30.667 31.823 0.007 0.000 0.664 442 V HN 0.513 nan 8.190 nan 0.000 0.451 443 A N -0.296 122.530 122.820 0.009 0.000 1.852 443 A HA -0.254 4.066 4.320 0.000 0.000 0.217 443 A C 2.182 179.772 177.584 0.010 0.000 1.215 443 A CA 2.617 54.660 52.037 0.010 0.000 0.641 443 A CB -0.816 18.190 19.000 0.009 0.000 0.838 443 A HN 0.501 nan 8.150 nan 0.000 0.450 444 L N -1.207 120.022 121.223 0.009 0.000 1.944 444 L HA -0.262 4.078 4.340 0.000 0.000 0.218 444 L C 2.823 179.699 176.870 0.011 0.000 1.075 444 L CA 2.166 57.012 54.840 0.010 0.000 0.767 444 L CB -0.630 41.435 42.059 0.010 0.000 0.890 444 L HN 0.546 nan 8.230 nan 0.000 0.434 445 R N 0.349 120.855 120.500 0.010 0.000 2.226 445 R HA -0.230 4.110 4.340 0.000 0.000 0.246 445 R C 2.032 178.338 176.300 0.011 0.000 1.161 445 R CA 1.451 57.557 56.100 0.010 0.000 0.997 445 R CB -0.223 30.082 30.300 0.009 0.000 0.870 445 R HN 0.442 nan 8.270 nan 0.000 0.465 446 A N 0.371 123.198 122.820 0.011 0.000 2.066 446 A HA -0.043 4.277 4.320 0.000 0.000 0.218 446 A C 1.983 179.576 177.584 0.014 0.000 1.157 446 A CA 0.920 52.964 52.037 0.012 0.000 0.670 446 A CB -0.208 18.799 19.000 0.013 0.000 0.804 446 A HN 0.370 nan 8.150 nan 0.000 0.453 447 M N -0.689 118.919 119.600 0.014 0.000 2.476 447 M HA -0.046 4.434 4.480 0.000 0.000 0.262 447 M C 1.357 177.667 176.300 0.016 0.000 1.079 447 M CA 0.868 56.177 55.300 0.015 0.000 1.104 447 M CB -0.236 32.373 32.600 0.014 0.000 1.409 447 M HN 0.417 nan 8.290 nan 0.000 0.467 448 E N 0.777 120.987 120.200 0.016 0.000 2.427 448 E HA -0.004 4.346 4.350 0.000 0.000 0.196 448 E C 2.075 178.685 176.600 0.016 0.000 1.028 448 E CA 0.432 56.843 56.400 0.017 0.000 0.864 448 E CB 0.032 29.741 29.700 0.016 0.000 0.813 448 E HN 0.487 nan 8.360 nan 0.000 0.514 449 A N 2.478 125.307 122.820 0.015 0.000 1.852 449 A HA -0.202 4.118 4.320 0.000 0.000 0.217 449 A C -0.307 177.285 177.584 0.014 0.000 1.215 449 A CA 1.663 53.708 52.037 0.014 0.000 0.641 449 A CB -1.736 17.272 19.000 0.013 0.000 0.838 449 A HN 0.125 nan 8.150 nan 0.000 0.450 450 P HA -0.209 nan 4.420 nan 0.000 0.216 450 P C 1.784 179.094 177.300 0.016 0.000 1.167 450 P CA 1.528 64.636 63.100 0.013 0.000 0.914 450 P CB -0.140 31.568 31.700 0.012 0.000 0.793 451 L N -0.447 120.788 121.223 0.020 0.000 1.970 451 L HA -0.196 4.144 4.340 0.000 0.000 0.212 451 L C 2.383 179.273 176.870 0.032 0.000 1.071 451 L CA 1.979 56.837 54.840 0.030 0.000 0.751 451 L CB -0.981 41.100 42.059 0.036 0.000 0.889 451 L HN -0.211 nan 8.230 nan 0.000 0.432 452 R N -1.006 119.509 120.500 0.024 0.000 2.103 452 R HA -0.251 4.089 4.340 0.000 0.000 0.242 452 R C 2.342 178.653 176.300 0.019 0.000 1.142 452 R CA 1.695 57.806 56.100 0.019 0.000 0.960 452 R CB -0.506 29.802 30.300 0.014 0.000 0.858 452 R HN 0.462 nan 8.270 nan 0.000 0.439 453 Q N 0.863 120.672 119.800 0.016 0.000 2.084 453 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 453 Q C 1.853 177.862 176.000 0.015 0.000 0.978 453 Q CA 1.569 57.380 55.803 0.013 0.000 0.844 453 Q CB -0.062 28.682 28.738 0.010 0.000 0.898 453 Q HN 0.233 nan 8.270 nan 0.000 0.426 454 I N -0.341 120.240 120.570 0.019 0.000 2.076 454 I HA -0.251 3.920 4.170 0.000 0.000 0.237 454 I C 2.257 178.394 176.117 0.035 0.000 1.059 454 I CA 1.070 62.382 61.300 0.019 0.000 1.317 454 I CB -1.528 36.483 38.000 0.018 0.000 1.037 454 I HN 0.099 nan 8.210 nan 0.000 0.398 455 V N 1.225 121.174 119.914 0.058 0.000 2.277 455 V HA -0.310 3.810 4.120 0.000 0.000 0.253 455 V C 2.647 178.765 176.094 0.040 0.000 1.067 455 V CA 2.034 64.378 62.300 0.074 0.000 1.047 455 V CB -0.892 30.959 31.823 0.046 0.000 0.649 455 V HN 0.359 nan 8.190 nan 0.000 0.447 456 L N 1.004 122.242 121.223 0.025 0.000 1.989 456 L HA -0.194 4.146 4.340 0.000 0.000 0.211 456 L C 2.198 179.077 176.870 0.015 0.000 1.071 456 L CA 2.185 57.034 54.840 0.015 0.000 0.749 456 L CB -1.127 40.939 42.059 0.012 0.000 0.890 456 L HN 0.342 nan 8.230 nan 0.000 0.431 457 N N -0.884 117.825 118.700 0.014 0.000 2.289 457 N HA -0.161 4.579 4.740 0.000 0.000 0.184 457 N C 1.663 177.179 175.510 0.010 0.000 1.016 457 N CA 1.621 54.676 53.050 0.009 0.000 0.872 457 N CB -0.754 37.736 38.487 0.005 0.000 0.973 457 N HN 0.463 nan 8.380 nan 0.000 0.433 458 C N -0.598 118.713 119.300 0.018 0.000 2.576 458 C HA 0.324 4.784 4.460 0.000 0.000 0.267 458 C C 1.653 176.656 174.990 0.022 0.000 1.364 458 C CA 0.117 59.147 59.018 0.020 0.000 1.723 458 C CB -1.054 26.707 27.740 0.036 0.000 1.778 458 C HN 0.602 nan 8.230 nan 0.000 0.572 459 G N 1.062 109.873 108.800 0.019 0.000 2.136 459 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 459 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 459 G C -0.237 174.673 174.900 0.018 0.000 0.989 459 G CA 0.127 45.236 45.100 0.015 0.000 0.682 459 G HN 0.516 nan 8.290 nan 0.000 0.522 460 E N 0.165 120.379 120.200 0.023 0.000 2.239 460 E HA 0.418 4.768 4.350 0.000 0.000 0.261 460 E C 0.084 176.682 176.600 -0.004 0.000 1.016 460 E CA -0.848 55.560 56.400 0.014 0.000 0.882 460 E CB 0.645 30.363 29.700 0.030 0.000 1.190 460 E HN 0.214 nan 8.360 nan 0.000 0.415 461 E N 2.136 122.322 120.200 -0.023 0.000 2.220 461 E HA 0.070 4.420 4.350 0.000 0.000 0.272 461 E C -1.748 174.831 176.600 -0.035 0.000 1.099 461 E CA -1.495 54.890 56.400 -0.026 0.000 0.907 461 E CB 0.695 30.378 29.700 -0.029 0.000 1.022 461 E HN 0.186 nan 8.360 nan 0.000 0.428 462 P HA -0.175 nan 4.420 nan 0.000 0.208 462 P C 1.547 178.837 177.300 -0.017 0.000 1.200 462 P CA 1.648 64.740 63.100 -0.013 0.000 0.924 462 P CB 0.023 31.723 31.700 -0.001 0.000 0.774 463 S N -0.523 115.171 115.700 -0.010 0.000 2.408 463 S HA -0.239 4.231 4.470 0.000 0.000 0.241 463 S C 2.002 176.595 174.600 -0.012 0.000 1.080 463 S CA 2.325 60.521 58.200 -0.007 0.000 1.109 463 S CB -2.035 61.161 63.200 -0.006 0.000 0.966 463 S HN -0.065 nan 8.310 nan 0.000 0.449 464 V N 1.645 121.547 119.914 -0.021 0.000 2.229 464 V HA -0.140 3.980 4.120 0.000 0.000 0.243 464 V C 2.716 178.792 176.094 -0.030 0.000 1.042 464 V CA 1.776 64.060 62.300 -0.026 0.000 1.000 464 V CB -0.963 30.841 31.823 -0.031 0.000 0.637 464 V HN 0.490 nan 8.190 nan 0.000 0.446 465 V N 0.306 120.179 119.914 -0.068 0.000 2.252 465 V HA -0.339 3.781 4.120 0.000 0.000 0.249 465 V C 2.733 178.833 176.094 0.009 0.000 1.056 465 V CA 2.300 64.549 62.300 -0.086 0.000 1.022 465 V CB -1.375 30.266 31.823 -0.304 0.000 0.641 465 V HN 0.585 nan 8.190 nan 0.000 0.445 466 A N 0.736 123.555 122.820 -0.001 0.000 1.870 466 A HA -0.434 3.886 4.320 0.000 0.000 0.219 466 A C 2.027 179.628 177.584 0.028 0.000 1.224 466 A CA 3.054 55.105 52.037 0.023 0.000 0.650 466 A CB -1.279 17.729 19.000 0.014 0.000 0.836 466 A HN 0.727 nan 8.150 nan 0.000 0.454 467 N N -0.337 118.370 118.700 0.013 0.000 2.055 467 N HA -0.266 4.474 4.740 0.000 0.000 0.200 467 N C 1.793 177.310 175.510 0.012 0.000 1.037 467 N CA 4.203 57.258 53.050 0.009 0.000 0.881 467 N CB -0.965 37.520 38.487 -0.004 0.000 1.075 467 N HN 0.606 nan 8.380 nan 0.000 0.470 468 T N -2.271 112.278 114.554 -0.007 0.000 2.849 468 T HA -0.091 4.259 4.350 0.000 0.000 0.270 468 T C 1.920 176.633 174.700 0.022 0.000 1.066 468 T CA 1.641 63.716 62.100 -0.043 0.000 1.130 468 T CB -0.817 67.934 68.868 -0.195 0.000 0.864 468 T HN 0.087 nan 8.240 nan 0.000 0.481 469 V N 1.421 121.377 119.914 0.070 0.000 2.453 469 V HA -0.054 4.066 4.120 0.000 0.000 0.247 469 V C 2.861 179.020 176.094 0.107 0.000 1.048 469 V CA 1.336 63.693 62.300 0.095 0.000 1.049 469 V CB -0.455 31.424 31.823 0.094 0.000 0.672 469 V HN 0.429 nan 8.190 nan 0.000 0.457 470 K N 0.868 121.312 120.400 0.073 0.000 2.057 470 K HA -0.115 4.205 4.320 0.000 0.000 0.207 470 K C 2.278 178.921 176.600 0.072 0.000 1.049 470 K CA 1.512 57.836 56.287 0.063 0.000 0.931 470 K CB -1.038 31.485 32.500 0.039 0.000 0.714 470 K HN 0.519 nan 8.250 nan 0.000 0.440 471 G N 1.591 110.432 108.800 0.068 0.000 2.586 471 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 471 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 471 G C 1.089 176.035 174.900 0.076 0.000 1.216 471 G CA 1.351 46.484 45.100 0.055 0.000 0.786 471 G HN 0.462 nan 8.290 nan 0.000 0.583 472 G N -0.689 108.215 108.800 0.174 0.000 2.518 472 G HA2 0.406 4.366 3.960 0.000 0.000 0.284 472 G HA3 0.406 4.366 3.960 0.000 0.000 0.284 472 G C -0.375 174.610 174.900 0.142 0.000 1.362 472 G CA 0.331 45.532 45.100 0.169 0.000 1.065 472 G HN 0.386 nan 8.290 nan 0.000 0.561 473 D N -2.509 117.968 120.400 0.129 0.000 2.664 473 D HA 0.502 5.142 4.640 0.000 0.000 0.292 473 D C 0.733 177.106 176.300 0.122 0.000 1.214 473 D CA 0.556 54.613 54.000 0.096 0.000 0.932 473 D CB 1.205 42.027 40.800 0.036 0.000 1.420 473 D HN 1.008 nan 8.370 nan 0.000 0.471 474 G N 0.987 109.838 108.800 0.085 0.000 2.574 474 G HA2 -0.300 3.660 3.960 0.000 0.000 0.286 474 G HA3 -0.300 3.660 3.960 0.000 0.000 0.286 474 G C 0.192 175.154 174.900 0.103 0.000 1.212 474 G CA 0.070 45.218 45.100 0.081 0.000 0.979 474 G HN 0.536 nan 8.290 nan 0.000 0.557 475 N N 0.489 119.254 118.700 0.108 0.000 2.327 475 N HA 0.149 4.889 4.740 0.000 0.000 0.231 475 N C -0.065 175.534 175.510 0.150 0.000 1.130 475 N CA 0.097 53.207 53.050 0.100 0.000 0.845 475 N CB 0.259 38.787 38.487 0.069 0.000 1.073 475 N HN 0.475 nan 8.380 nan 0.000 0.496 476 Y N 1.357 121.688 120.300 0.052 0.000 2.402 476 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 476 Y C 0.651 176.615 175.900 0.108 0.000 1.076 476 Y CA -0.282 57.862 58.100 0.075 0.000 1.299 476 Y CB 0.280 38.778 38.460 0.063 0.000 1.197 476 Y HN 0.087 nan 8.280 nan 0.000 0.517 477 G N 4.277 112.879 108.800 -0.329 0.000 2.749 477 G HA2 0.308 4.268 3.960 0.000 0.000 0.300 477 G HA3 0.308 4.268 3.960 0.000 0.000 0.300 477 G C -2.447 172.338 174.900 -0.192 0.000 1.352 477 G CA -0.896 44.059 45.100 -0.242 0.000 0.789 477 G HN 0.563 nan 8.290 nan 0.000 0.509 478 Y N 1.321 121.478 120.300 -0.239 0.000 2.352 478 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 478 Y C -0.402 175.318 175.900 -0.300 0.000 0.992 478 Y CA -1.589 56.240 58.100 -0.450 0.000 1.100 478 Y CB 1.770 39.828 38.460 -0.671 0.000 1.192 478 Y HN 0.425 nan 8.280 nan 0.000 0.458 479 N N 4.733 122.953 118.700 -0.799 0.000 2.462 479 N HA 0.246 4.986 4.740 0.000 0.000 0.242 479 N C 0.375 175.260 175.510 -1.041 0.000 1.010 479 N CA 0.565 53.223 53.050 -0.653 0.000 0.939 479 N CB 1.624 39.887 38.487 -0.374 0.000 1.127 479 N HN 0.955 nan 8.380 nan 0.000 0.509 480 A N 4.055 126.383 122.820 -0.819 0.000 1.933 480 A HA -0.088 4.232 4.320 0.000 0.000 0.218 480 A C 2.047 179.422 177.584 -0.348 0.000 1.175 480 A CA 1.801 53.478 52.037 -0.601 0.000 0.628 480 A CB -0.646 18.222 19.000 -0.219 0.000 0.814 480 A HN 0.734 nan 8.150 nan 0.000 0.444 481 A N -0.657 122.002 122.820 -0.268 0.000 2.019 481 A HA -0.066 4.254 4.320 0.000 0.000 0.219 481 A C 2.225 179.716 177.584 -0.155 0.000 1.164 481 A CA 2.437 54.375 52.037 -0.165 0.000 0.644 481 A CB -0.783 18.140 19.000 -0.129 0.000 0.805 481 A HN 0.870 nan 8.150 nan 0.000 0.449 482 T N -5.123 109.301 114.554 -0.217 0.000 2.975 482 T HA 0.280 4.630 4.350 0.000 0.000 0.257 482 T C 0.306 174.913 174.700 -0.156 0.000 1.003 482 T CA 0.699 62.707 62.100 -0.153 0.000 0.932 482 T CB -0.114 68.679 68.868 -0.125 0.000 1.087 482 T HN 0.542 nan 8.240 nan 0.000 0.512 483 E N 0.758 120.775 120.200 -0.305 0.000 2.868 483 E HA -0.155 4.195 4.350 0.000 0.000 0.278 483 E C -0.787 175.813 176.600 -0.000 0.000 1.009 483 E CA 0.622 56.951 56.400 -0.119 0.000 0.856 483 E CB -1.693 28.052 29.700 0.076 0.000 1.428 483 E HN 0.750 nan 8.360 nan 0.000 0.423 484 E N 0.010 120.090 120.200 -0.201 0.000 2.199 484 E HA 0.366 4.716 4.350 0.000 0.000 0.265 484 E C -0.715 175.848 176.600 -0.062 0.000 0.882 484 E CA -0.626 55.762 56.400 -0.020 0.000 0.759 484 E CB 1.030 30.732 29.700 0.004 0.000 1.148 484 E HN 0.044 nan 8.360 nan 0.000 0.412 485 Y N 1.112 121.491 120.300 0.133 0.000 2.295 485 Y HA 0.603 5.153 4.550 0.000 0.000 0.331 485 Y C 1.324 177.252 175.900 0.046 0.000 1.311 485 Y CA 0.488 58.598 58.100 0.017 0.000 1.430 485 Y CB 1.083 39.516 38.460 -0.046 0.000 1.339 485 Y HN 0.711 nan 8.280 nan 0.000 0.552 486 G N 0.166 109.054 108.800 0.147 0.000 2.441 486 G HA2 -0.075 3.885 3.960 0.000 0.000 0.222 486 G HA3 -0.075 3.885 3.960 0.000 0.000 0.222 486 G C -1.613 173.452 174.900 0.276 0.000 1.254 486 G CA -1.008 44.288 45.100 0.326 0.000 0.959 486 G HN 0.550 nan 8.290 nan 0.000 0.474 487 N N 1.636 120.452 118.700 0.194 0.000 2.558 487 N HA 0.193 4.933 4.740 0.000 0.000 0.233 487 N C 1.891 177.440 175.510 0.065 0.000 1.038 487 N CA -0.531 52.604 53.050 0.143 0.000 0.934 487 N CB 0.575 39.130 38.487 0.114 0.000 1.175 487 N HN 0.395 nan 8.380 nan 0.000 0.512 488 M N 2.782 122.403 119.600 0.035 0.000 2.116 488 M HA -0.254 4.226 4.480 0.000 0.000 0.255 488 M C 1.668 177.970 176.300 0.003 0.000 1.075 488 M CA 1.543 56.840 55.300 -0.004 0.000 1.087 488 M CB -0.676 31.916 32.600 -0.014 0.000 1.340 488 M HN 0.556 nan 8.290 nan 0.000 0.402 489 I N -0.136 120.446 120.570 0.020 0.000 2.202 489 I HA -0.274 3.896 4.170 0.000 0.000 0.242 489 I C 1.965 178.091 176.117 0.016 0.000 1.091 489 I CA 1.174 62.484 61.300 0.017 0.000 1.368 489 I CB -0.554 37.460 38.000 0.023 0.000 1.058 489 I HN 0.210 nan 8.210 nan 0.000 0.410 490 D N 0.900 121.316 120.400 0.026 0.000 2.123 490 D HA -0.177 4.463 4.640 0.000 0.000 0.196 490 D C 2.124 178.433 176.300 0.014 0.000 0.992 490 D CA 1.424 55.438 54.000 0.024 0.000 0.833 490 D CB -0.251 40.570 40.800 0.036 0.000 0.954 490 D HN 0.314 nan 8.370 nan 0.000 0.455 491 M N -0.500 119.107 119.600 0.011 0.000 2.700 491 M HA 0.070 4.550 4.480 0.000 0.000 0.249 491 M C 1.053 177.343 176.300 -0.017 0.000 1.082 491 M CA 0.818 56.114 55.300 -0.007 0.000 1.077 491 M CB -0.018 32.569 32.600 -0.022 0.000 1.477 491 M HN 0.092 nan 8.290 nan 0.000 0.529 492 G N 1.676 110.471 108.800 -0.009 0.000 2.176 492 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 492 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 492 G C -0.175 174.713 174.900 -0.020 0.000 1.024 492 G CA -0.317 44.776 45.100 -0.012 0.000 0.755 492 G HN 0.421 nan 8.290 nan 0.000 0.507 493 I N 1.196 121.751 120.570 -0.024 0.000 2.502 493 I HA 0.542 4.712 4.170 0.000 0.000 0.276 493 I C 0.565 176.670 176.117 -0.020 0.000 1.057 493 I CA -0.754 60.526 61.300 -0.033 0.000 1.163 493 I CB 0.223 38.189 38.000 -0.057 0.000 1.288 493 I HN 0.375 nan 8.210 nan 0.000 0.479 494 L N 2.645 123.860 121.223 -0.012 0.000 2.389 494 L HA 0.879 5.219 4.340 0.000 0.000 0.249 494 L C -1.414 175.455 176.870 -0.003 0.000 1.083 494 L CA -0.833 54.004 54.840 -0.004 0.000 0.876 494 L CB 2.623 44.683 42.059 0.002 0.000 1.489 494 L HN 0.007 nan 8.230 nan 0.000 0.412 495 D N -0.390 120.011 120.400 0.002 0.000 2.964 495 D HA 0.416 5.056 4.640 0.000 0.000 0.234 495 D C -2.803 173.501 176.300 0.006 0.000 1.223 495 D CA -1.080 52.922 54.000 0.003 0.000 0.889 495 D CB 2.581 43.382 40.800 0.002 0.000 1.609 495 D HN 0.298 nan 8.370 nan 0.000 0.523 496 P HA 0.011 nan 4.420 nan 0.000 0.261 496 P C 0.934 178.239 177.300 0.007 0.000 1.183 496 P CA 0.257 63.364 63.100 0.011 0.000 0.761 496 P CB 0.628 32.338 31.700 0.017 0.000 0.785 497 T N 3.125 117.683 114.554 0.007 0.000 2.649 497 T HA -0.277 4.073 4.350 0.000 0.000 0.268 497 T C 1.642 176.341 174.700 -0.002 0.000 1.036 497 T CA 1.633 63.735 62.100 0.003 0.000 1.157 497 T CB -0.376 68.494 68.868 0.004 0.000 0.861 497 T HN 0.514 nan 8.240 nan 0.000 0.445 498 K N 0.730 121.129 120.400 -0.000 0.000 2.034 498 K HA -0.188 4.132 4.320 0.000 0.000 0.214 498 K C 2.448 179.042 176.600 -0.010 0.000 1.051 498 K CA 2.119 58.402 56.287 -0.006 0.000 0.931 498 K CB -0.519 31.982 32.500 0.002 0.000 0.715 498 K HN 0.385 nan 8.250 nan 0.000 0.446 499 V N -0.798 119.115 119.914 -0.002 0.000 2.287 499 V HA -0.225 3.895 4.120 0.000 0.000 0.248 499 V C 1.966 178.060 176.094 0.001 0.000 1.053 499 V CA 2.443 64.744 62.300 0.001 0.000 1.027 499 V CB -1.367 30.457 31.823 0.001 0.000 0.646 499 V HN 0.354 nan 8.190 nan 0.000 0.447 500 T N 0.352 114.906 114.554 0.000 0.000 2.665 500 T HA -0.270 4.080 4.350 0.000 0.000 0.268 500 T C 1.947 176.644 174.700 -0.005 0.000 1.035 500 T CA 2.586 64.687 62.100 0.001 0.000 1.151 500 T CB -0.445 68.424 68.868 0.002 0.000 0.862 500 T HN 0.655 nan 8.240 nan 0.000 0.438 501 R N 0.910 121.400 120.500 -0.017 0.000 2.088 501 R HA -0.138 4.202 4.340 0.000 0.000 0.232 501 R C 2.662 178.926 176.300 -0.059 0.000 1.136 501 R CA 2.011 58.090 56.100 -0.035 0.000 0.926 501 R CB -0.594 29.680 30.300 -0.044 0.000 0.837 501 R HN 0.301 nan 8.270 nan 0.000 0.429 502 S N 0.940 116.593 115.700 -0.079 0.000 2.412 502 S HA -0.344 4.126 4.470 0.000 0.000 0.246 502 S C 2.085 176.656 174.600 -0.048 0.000 1.073 502 S CA 1.757 59.875 58.200 -0.136 0.000 1.186 502 S CB -0.913 62.257 63.200 -0.050 0.000 1.084 502 S HN 0.643 nan 8.310 nan 0.000 0.434 503 A N 2.267 125.111 122.820 0.041 0.000 1.870 503 A HA -0.180 4.140 4.320 0.000 0.000 0.219 503 A C 2.146 179.775 177.584 0.074 0.000 1.224 503 A CA 2.012 54.100 52.037 0.086 0.000 0.650 503 A CB -1.176 17.852 19.000 0.048 0.000 0.836 503 A HN 0.455 nan 8.150 nan 0.000 0.454 504 L N -0.311 120.929 121.223 0.029 0.000 2.043 504 L HA -0.271 4.069 4.340 0.000 0.000 0.212 504 L C 2.582 179.462 176.870 0.017 0.000 1.075 504 L CA 2.722 57.574 54.840 0.021 0.000 0.752 504 L CB -1.141 40.921 42.059 0.004 0.000 0.891 504 L HN 0.616 nan 8.230 nan 0.000 0.432 505 Q N -1.398 118.387 119.800 -0.025 0.000 2.046 505 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 505 Q C 2.105 178.120 176.000 0.025 0.000 0.975 505 Q CA 1.678 57.449 55.803 -0.053 0.000 0.836 505 Q CB -0.299 28.338 28.738 -0.168 0.000 0.896 505 Q HN 0.448 nan 8.270 nan 0.000 0.428 506 Y N 0.683 120.982 120.300 -0.001 0.000 2.165 506 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 506 Y C 2.434 178.333 175.900 -0.001 0.000 1.155 506 Y CA 0.823 58.922 58.100 -0.002 0.000 1.164 506 Y CB -0.933 37.525 38.460 -0.004 0.000 0.978 506 Y HN 0.147 nan 8.280 nan 0.000 0.513 507 A N -0.009 122.915 122.820 0.173 0.000 1.865 507 A HA -0.181 4.139 4.320 0.000 0.000 0.217 507 A C 2.549 180.176 177.584 0.071 0.000 1.191 507 A CA 2.335 54.426 52.037 0.091 0.000 0.623 507 A CB -1.382 17.655 19.000 0.062 0.000 0.826 507 A HN 0.401 nan 8.150 nan 0.000 0.444 508 A N -0.613 122.244 122.820 0.062 0.000 1.892 508 A HA -0.186 4.134 4.320 0.000 0.000 0.218 508 A C 2.468 180.082 177.584 0.051 0.000 1.188 508 A CA 2.569 54.632 52.037 0.043 0.000 0.631 508 A CB -1.253 17.764 19.000 0.029 0.000 0.822 508 A HN 0.731 nan 8.150 nan 0.000 0.447 509 S N -0.832 114.915 115.700 0.079 0.000 2.427 509 S HA -0.224 4.246 4.470 0.000 0.000 0.231 509 S C 1.979 176.616 174.600 0.063 0.000 1.045 509 S CA 2.429 60.681 58.200 0.087 0.000 1.154 509 S CB -1.001 62.300 63.200 0.168 0.000 1.093 509 S HN 0.893 nan 8.310 nan 0.000 0.422 510 V N 2.198 122.150 119.914 0.063 0.000 2.324 510 V HA -0.139 3.981 4.120 0.000 0.000 0.250 510 V C 2.622 178.731 176.094 0.025 0.000 1.060 510 V CA 2.496 64.815 62.300 0.032 0.000 1.042 510 V CB -1.482 30.350 31.823 0.016 0.000 0.650 510 V HN 0.689 nan 8.190 nan 0.000 0.450 511 A N 0.249 123.086 122.820 0.028 0.000 1.842 511 A HA -0.154 4.166 4.320 0.000 0.000 0.217 511 A C 2.479 180.073 177.584 0.017 0.000 1.206 511 A CA 2.415 54.464 52.037 0.020 0.000 0.630 511 A CB -1.786 17.227 19.000 0.021 0.000 0.839 511 A HN 0.760 nan 8.150 nan 0.000 0.447 512 G N -0.748 108.063 108.800 0.019 0.000 2.469 512 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 512 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 512 G C 1.431 176.340 174.900 0.014 0.000 1.136 512 G CA 1.292 46.401 45.100 0.016 0.000 0.759 512 G HN 0.374 nan 8.290 nan 0.000 0.562 513 L N 0.355 121.588 121.223 0.017 0.000 1.990 513 L HA -0.090 4.250 4.340 0.000 0.000 0.213 513 L C 3.053 179.927 176.870 0.008 0.000 1.072 513 L CA 1.809 56.657 54.840 0.014 0.000 0.755 513 L CB -0.487 41.581 42.059 0.016 0.000 0.889 513 L HN 0.274 nan 8.230 nan 0.000 0.432 514 M N -1.553 118.051 119.600 0.007 0.000 2.077 514 M HA -0.225 4.255 4.480 0.000 0.000 0.261 514 M C 2.213 178.513 176.300 0.001 0.000 1.070 514 M CA 1.792 57.093 55.300 0.002 0.000 1.125 514 M CB -0.482 32.119 32.600 0.002 0.000 1.339 514 M HN 0.172 nan 8.290 nan 0.000 0.409 515 I N 0.329 120.902 120.570 0.004 0.000 2.479 515 I HA -0.286 3.884 4.170 0.000 0.000 0.258 515 I C 1.936 178.056 176.117 0.005 0.000 1.165 515 I CA 1.663 62.966 61.300 0.004 0.000 1.422 515 I CB -0.845 37.159 38.000 0.007 0.000 1.087 515 I HN 0.476 nan 8.210 nan 0.000 0.441 516 T N -4.205 110.353 114.554 0.005 0.000 3.092 516 T HA 0.137 4.487 4.350 0.000 0.000 0.258 516 T C 0.647 175.350 174.700 0.004 0.000 1.031 516 T CA -0.252 61.852 62.100 0.007 0.000 0.925 516 T CB -0.260 68.613 68.868 0.008 0.000 1.036 516 T HN -0.007 nan 8.240 nan 0.000 0.544 517 T N 2.844 117.398 114.554 -0.001 0.000 2.780 517 T HA 0.285 4.635 4.350 0.000 0.000 0.294 517 T C 0.570 175.264 174.700 -0.010 0.000 0.949 517 T CA -0.440 61.655 62.100 -0.009 0.000 1.074 517 T CB 1.335 70.193 68.868 -0.017 0.000 0.910 517 T HN 0.118 nan 8.240 nan 0.000 0.501 518 E N 0.573 120.767 120.200 -0.009 0.000 2.490 518 E HA 0.179 4.529 4.350 0.000 0.000 0.209 518 E C 0.200 176.776 176.600 -0.041 0.000 0.971 518 E CA 0.055 56.464 56.400 0.014 0.000 0.988 518 E CB 0.741 30.477 29.700 0.059 0.000 1.029 518 E HN 0.554 nan 8.360 nan 0.000 0.496 519 C N 0.345 119.570 119.300 -0.124 0.000 2.994 519 C HA 0.720 5.180 4.460 0.000 0.000 0.305 519 C C -1.503 173.364 174.990 -0.204 0.000 1.251 519 C CA -0.536 58.301 59.018 -0.302 0.000 1.478 519 C CB 0.856 28.361 27.740 -0.392 0.000 1.922 519 C HN 0.142 nan 8.230 nan 0.000 0.472 520 M N 4.457 123.921 119.600 -0.225 0.000 2.277 520 M HA 0.500 4.980 4.480 0.000 0.000 0.282 520 M C -1.222 175.154 176.300 0.127 0.000 1.074 520 M CA -0.390 54.902 55.300 -0.014 0.000 0.954 520 M CB 2.016 34.632 32.600 0.028 0.000 1.672 520 M HN 0.384 nan 8.290 nan 0.000 0.471 521 V N 1.190 121.166 119.914 0.103 0.000 2.715 521 V HA 0.927 5.047 4.120 0.000 0.000 0.310 521 V C -0.175 175.927 176.094 0.013 0.000 1.054 521 V CA -0.371 61.971 62.300 0.069 0.000 0.928 521 V CB 2.171 33.994 31.823 -0.001 0.000 1.007 521 V HN 0.951 nan 8.190 nan 0.000 0.437 522 T N 1.051 115.558 114.554 -0.078 0.000 2.686 522 T HA 0.270 4.620 4.350 0.000 0.000 0.308 522 T C -1.796 172.801 174.700 -0.172 0.000 1.667 522 T CA -0.600 61.391 62.100 -0.182 0.000 0.987 522 T CB 1.797 70.422 68.868 -0.405 0.000 1.652 522 T HN 0.643 nan 8.240 nan 0.000 0.496 523 D N 1.185 121.489 120.400 -0.161 0.000 2.371 523 D HA 0.406 5.046 4.640 0.000 0.000 0.242 523 D C 0.198 176.413 176.300 -0.141 0.000 1.218 523 D CA -0.095 53.834 54.000 -0.118 0.000 0.945 523 D CB 0.473 41.219 40.800 -0.090 0.000 1.137 523 D HN 0.423 nan 8.370 nan 0.000 0.464 524 L N 1.907 123.077 121.223 -0.088 0.000 2.375 524 L HA 0.281 4.621 4.340 0.000 0.000 0.271 524 L C -1.243 175.586 176.870 -0.069 0.000 1.107 524 L CA -1.477 53.319 54.840 -0.073 0.000 0.806 524 L CB 0.376 42.414 42.059 -0.036 0.000 1.146 524 L HN 0.306 nan 8.230 nan 0.000 0.447 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 525 P CB 0.000 31.680 31.700 -0.033 0.000 0.726