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 1mnf_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK 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 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 0.912 123.731 122.820 -0.002 0.000 2.498 3 A HA 0.534 4.854 4.320 0.000 0.000 0.239 3 A C 0.199 177.783 177.584 0.000 0.000 1.068 3 A CA 0.357 52.397 52.037 0.004 0.000 0.766 3 A CB -0.091 18.914 19.000 0.009 0.000 1.003 3 A HN 0.603 nan 8.150 nan 0.000 0.497 4 K N 1.120 121.524 120.400 0.007 0.000 2.185 4 K HA 0.442 4.762 4.320 0.000 0.000 0.240 4 K C -1.194 175.426 176.600 0.033 0.000 0.983 4 K CA -0.688 55.602 56.287 0.004 0.000 0.873 4 K CB 1.491 33.991 32.500 0.001 0.000 1.118 4 K HN 0.721 nan 8.250 nan 0.000 0.441 5 D N 1.016 121.448 120.400 0.052 0.000 2.344 5 D HA 0.296 4.936 4.640 0.000 0.000 0.239 5 D C -1.275 175.156 176.300 0.220 0.000 1.064 5 D CA -0.585 53.502 54.000 0.145 0.000 0.829 5 D CB 1.134 42.057 40.800 0.206 0.000 1.129 5 D HN 0.054 nan 8.370 nan 0.000 0.506 6 V N 4.867 124.851 119.914 0.115 0.000 2.384 6 V HA 0.417 4.537 4.120 0.000 0.000 0.287 6 V C 0.375 176.352 176.094 -0.196 0.000 1.020 6 V CA -0.741 61.538 62.300 -0.033 0.000 0.850 6 V CB 1.512 33.270 31.823 -0.109 0.000 0.987 6 V HN 0.377 nan 8.190 nan 0.000 0.436 7 K N 3.568 123.746 120.400 -0.371 0.000 2.208 7 K HA 0.744 5.064 4.320 0.000 0.000 0.247 7 K C -1.414 174.832 176.600 -0.590 0.000 0.953 7 K CA -0.509 55.491 56.287 -0.478 0.000 0.837 7 K CB 2.294 34.311 32.500 -0.806 0.000 1.131 7 K HN 0.421 nan 8.250 nan 0.000 0.431 8 F N -0.744 119.139 119.950 -0.112 0.000 2.654 8 F HA 0.326 4.853 4.527 0.000 0.000 0.334 8 F C 1.470 177.231 175.800 -0.065 0.000 1.078 8 F CA 0.016 57.978 58.000 -0.064 0.000 0.986 8 F CB 1.016 39.992 39.000 -0.041 0.000 1.362 8 F HN 0.809 nan 8.300 nan 0.000 0.498 9 G N 1.293 110.220 108.800 0.211 0.000 2.699 9 G HA2 -0.486 3.474 3.960 0.000 0.000 0.408 9 G HA3 -0.486 3.474 3.960 0.000 0.000 0.408 9 G C 1.453 176.374 174.900 0.036 0.000 1.112 9 G CA 1.307 46.464 45.100 0.095 0.000 0.885 9 G HN 0.776 nan 8.290 nan 0.000 0.690 10 N N 0.853 119.567 118.700 0.023 0.000 2.104 10 N HA -0.144 4.596 4.740 0.000 0.000 0.190 10 N C 1.779 177.276 175.510 -0.022 0.000 1.024 10 N CA 2.177 55.227 53.050 0.000 0.000 0.853 10 N CB -0.386 38.101 38.487 -0.000 0.000 1.008 10 N HN 0.515 nan 8.380 nan 0.000 0.424 11 D N 0.732 121.111 120.400 -0.034 0.000 2.104 11 D HA -0.103 4.537 4.640 0.000 0.000 0.194 11 D C 1.870 178.086 176.300 -0.140 0.000 0.994 11 D CA 1.283 55.231 54.000 -0.087 0.000 0.830 11 D CB -0.507 40.229 40.800 -0.107 0.000 0.959 11 D HN 0.401 nan 8.370 nan 0.000 0.452 12 A N 1.109 123.844 122.820 -0.142 0.000 1.902 12 A HA -0.203 4.117 4.320 0.000 0.000 0.217 12 A C 2.208 179.754 177.584 -0.065 0.000 1.181 12 A CA 1.363 53.306 52.037 -0.158 0.000 0.623 12 A CB -0.428 18.501 19.000 -0.118 0.000 0.818 12 A HN 0.122 nan 8.150 nan 0.000 0.443 13 R N -0.424 120.056 120.500 -0.033 0.000 2.070 13 R HA -0.131 4.209 4.340 0.000 0.000 0.233 13 R C 2.259 178.553 176.300 -0.009 0.000 1.137 13 R CA 1.814 57.908 56.100 -0.010 0.000 0.945 13 R CB -0.918 29.381 30.300 -0.001 0.000 0.845 13 R HN 0.607 nan 8.270 nan 0.000 0.430 14 V N 0.161 120.064 119.914 -0.018 0.000 2.392 14 V HA -0.236 3.884 4.120 0.000 0.000 0.249 14 V C 1.979 178.071 176.094 -0.004 0.000 1.059 14 V CA 1.593 63.886 62.300 -0.012 0.000 1.051 14 V CB -0.441 31.371 31.823 -0.018 0.000 0.658 14 V HN 0.120 nan 8.190 nan 0.000 0.455 15 K N 0.127 120.519 120.400 -0.013 0.000 2.009 15 K HA -0.063 4.257 4.320 0.000 0.000 0.210 15 K C 2.288 178.916 176.600 0.048 0.000 1.049 15 K CA 2.283 58.585 56.287 0.024 0.000 0.929 15 K CB -0.636 31.884 32.500 0.034 0.000 0.714 15 K HN 0.561 nan 8.250 nan 0.000 0.440 16 M N 0.389 120.014 119.600 0.043 0.000 2.080 16 M HA -0.204 4.276 4.480 0.000 0.000 0.260 16 M C 2.308 178.625 176.300 0.028 0.000 1.068 16 M CA 1.230 56.556 55.300 0.043 0.000 1.109 16 M CB -0.493 32.129 32.600 0.036 0.000 1.342 16 M HN 0.046 nan 8.290 nan 0.000 0.405 17 L N 0.700 121.935 121.223 0.019 0.000 1.990 17 L HA -0.238 4.102 4.340 0.000 0.000 0.213 17 L C 2.450 179.328 176.870 0.014 0.000 1.072 17 L CA 1.994 56.842 54.840 0.014 0.000 0.755 17 L CB -0.550 41.514 42.059 0.009 0.000 0.889 17 L HN 0.166 nan 8.230 nan 0.000 0.432 18 R N -0.639 119.871 120.500 0.016 0.000 2.091 18 R HA -0.131 4.209 4.340 0.000 0.000 0.238 18 R C 2.229 178.540 176.300 0.018 0.000 1.136 18 R CA 1.236 57.346 56.100 0.016 0.000 0.959 18 R CB -1.066 29.245 30.300 0.019 0.000 0.856 18 R HN 0.621 nan 8.270 nan 0.000 0.437 19 G N 0.749 109.564 108.800 0.024 0.000 2.433 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 19 G C 1.485 176.393 174.900 0.013 0.000 1.186 19 G CA 1.105 46.217 45.100 0.021 0.000 0.779 19 G HN 0.338 nan 8.290 nan 0.000 0.543 20 V N -0.259 119.663 119.914 0.013 0.000 2.626 20 V HA -0.073 4.047 4.120 0.000 0.000 0.252 20 V C 2.165 178.263 176.094 0.007 0.000 1.067 20 V CA 2.098 64.404 62.300 0.009 0.000 1.081 20 V CB -0.512 31.318 31.823 0.011 0.000 0.686 20 V HN 0.204 nan 8.190 nan 0.000 0.468 21 N N 0.960 119.665 118.700 0.008 0.000 2.188 21 N HA -0.080 4.660 4.740 0.000 0.000 0.184 21 N C 1.821 177.334 175.510 0.004 0.000 1.018 21 N CA 1.777 54.830 53.050 0.006 0.000 0.858 21 N CB -0.391 38.099 38.487 0.006 0.000 0.989 21 N HN 0.509 nan 8.380 nan 0.000 0.426 22 V N 1.557 121.474 119.914 0.004 0.000 2.358 22 V HA -0.173 3.947 4.120 0.000 0.000 0.246 22 V C 2.363 178.456 176.094 -0.001 0.000 1.047 22 V CA 1.003 63.304 62.300 0.001 0.000 1.035 22 V CB -0.509 31.314 31.823 0.001 0.000 0.658 22 V HN 0.185 nan 8.190 nan 0.000 0.452 23 L N 1.090 122.312 121.223 -0.001 0.000 1.961 23 L HA -0.072 4.268 4.340 0.000 0.000 0.210 23 L C 2.496 179.364 176.870 -0.003 0.000 1.072 23 L CA 2.603 57.441 54.840 -0.004 0.000 0.749 23 L CB -1.215 40.842 42.059 -0.004 0.000 0.889 23 L HN 0.197 nan 8.230 nan 0.000 0.432 24 A N -0.678 122.142 122.820 -0.001 0.000 1.892 24 A HA -0.266 4.054 4.320 0.000 0.000 0.218 24 A C 2.012 179.596 177.584 -0.001 0.000 1.188 24 A CA 2.094 54.131 52.037 0.000 0.000 0.631 24 A CB -1.126 17.875 19.000 0.003 0.000 0.822 24 A HN 0.622 nan 8.150 nan 0.000 0.447 25 D N -0.130 120.270 120.400 -0.000 0.000 2.149 25 D HA -0.056 4.584 4.640 0.000 0.000 0.198 25 D C 2.153 178.451 176.300 -0.002 0.000 0.990 25 D CA 1.503 55.502 54.000 -0.001 0.000 0.839 25 D CB -0.353 40.447 40.800 -0.000 0.000 0.948 25 D HN 0.462 nan 8.370 nan 0.000 0.460 26 A N 0.171 122.989 122.820 -0.004 0.000 1.897 26 A HA -0.058 4.262 4.320 0.000 0.000 0.215 26 A C 2.464 180.045 177.584 -0.006 0.000 1.181 26 A CA 0.823 52.857 52.037 -0.005 0.000 0.620 26 A CB -0.460 18.536 19.000 -0.007 0.000 0.821 26 A HN 0.143 nan 8.150 nan 0.000 0.443 27 V N 1.214 121.125 119.914 -0.006 0.000 2.407 27 V HA -0.202 3.918 4.120 0.000 0.000 0.245 27 V C 2.474 178.565 176.094 -0.004 0.000 1.041 27 V CA 2.081 64.377 62.300 -0.006 0.000 1.040 27 V CB -0.577 31.241 31.823 -0.008 0.000 0.671 27 V HN 0.835 nan 8.190 nan 0.000 0.455 28 K N 1.426 121.824 120.400 -0.003 0.000 2.442 28 K HA -0.097 4.223 4.320 0.000 0.000 0.198 28 K C 1.733 178.332 176.600 -0.001 0.000 1.044 28 K CA 1.651 57.937 56.287 -0.001 0.000 0.948 28 K CB -0.599 31.901 32.500 0.000 0.000 0.762 28 K HN 0.491 nan 8.250 nan 0.000 0.472 29 V N -0.261 119.652 119.914 -0.002 0.000 2.913 29 V HA -0.141 3.979 4.120 0.000 0.000 0.260 29 V C 2.193 178.286 176.094 -0.002 0.000 1.098 29 V CA 1.695 63.994 62.300 -0.001 0.000 1.121 29 V CB -1.014 30.808 31.823 -0.002 0.000 0.714 29 V HN 0.549 nan 8.190 nan 0.000 0.487 30 T N -2.383 112.170 114.554 -0.003 0.000 3.081 30 T HA 0.213 4.563 4.350 0.000 0.000 0.255 30 T C 0.651 175.350 174.700 -0.002 0.000 1.113 30 T CA -0.092 62.006 62.100 -0.003 0.000 1.082 30 T CB -0.283 68.582 68.868 -0.005 0.000 0.939 30 T HN 0.338 nan 8.240 nan 0.000 0.506 31 L N 2.706 123.929 121.223 -0.001 0.000 2.499 31 L HA 0.478 4.818 4.340 0.000 0.000 0.273 31 L C 0.953 177.824 176.870 0.002 0.000 1.195 31 L CA 1.706 56.546 54.840 0.001 0.000 0.882 31 L CB -0.636 41.424 42.059 0.002 0.000 1.133 31 L HN 0.757 nan 8.230 nan 0.000 0.483 32 G N 4.320 113.121 108.800 0.001 0.000 2.746 32 G HA2 -0.143 3.817 3.960 0.000 0.000 0.685 32 G HA3 -0.143 3.817 3.960 0.000 0.000 0.685 32 G C -1.922 172.975 174.900 -0.005 0.000 1.350 32 G CA -0.307 44.793 45.100 0.000 0.000 0.837 32 G HN 0.603 nan 8.290 nan 0.000 0.564 33 P HA 0.021 nan 4.420 nan 0.000 0.226 33 P C 0.801 178.093 177.300 -0.013 0.000 1.153 33 P CA 1.075 64.164 63.100 -0.018 0.000 0.777 33 P CB 0.169 31.849 31.700 -0.034 0.000 0.794 34 K N 0.221 120.618 120.400 -0.005 0.000 2.514 34 K HA 0.256 4.576 4.320 0.000 0.000 0.207 34 K C 1.064 177.664 176.600 0.001 0.000 1.035 34 K CA -0.246 56.041 56.287 -0.001 0.000 1.113 34 K CB 0.318 32.822 32.500 0.006 0.000 0.846 34 K HN 0.043 nan 8.250 nan 0.000 0.491 35 G N 1.711 110.510 108.800 -0.001 0.000 2.474 35 G HA2 0.007 3.967 3.960 0.000 0.000 0.233 35 G HA3 0.007 3.967 3.960 0.000 0.000 0.233 35 G C 0.155 175.054 174.900 -0.001 0.000 1.278 35 G CA -0.277 44.823 45.100 -0.001 0.000 0.861 35 G HN 0.071 nan 8.290 nan 0.000 0.567 36 R N 0.818 121.317 120.500 -0.001 0.000 2.553 36 R HA 0.228 4.568 4.340 0.000 0.000 0.263 36 R C 0.055 176.354 176.300 -0.003 0.000 1.066 36 R CA -0.823 55.276 56.100 -0.002 0.000 1.135 36 R CB 0.460 30.760 30.300 -0.001 0.000 1.148 36 R HN 0.650 nan 8.270 nan 0.000 0.558 37 N N -0.822 117.877 118.700 -0.003 0.000 2.518 37 N HA 0.282 5.022 4.740 0.000 0.000 0.283 37 N C -0.918 174.589 175.510 -0.004 0.000 1.119 37 N CA -0.368 52.679 53.050 -0.004 0.000 0.983 37 N CB 1.319 39.804 38.487 -0.003 0.000 1.139 37 N HN 0.076 nan 8.380 nan 0.000 0.465 38 V N 2.254 122.165 119.914 -0.005 0.000 2.555 38 V HA 0.342 4.462 4.120 0.000 0.000 0.302 38 V C -0.390 175.700 176.094 -0.007 0.000 1.038 38 V CA -0.765 61.531 62.300 -0.007 0.000 0.887 38 V CB 1.859 33.677 31.823 -0.008 0.000 0.991 38 V HN 0.324 nan 8.190 nan 0.000 0.434 39 V N 6.485 126.394 119.914 -0.008 0.000 2.350 39 V HA 0.447 4.567 4.120 0.000 0.000 0.276 39 V C -0.182 175.905 176.094 -0.012 0.000 1.028 39 V CA -0.412 61.882 62.300 -0.009 0.000 0.860 39 V CB 1.246 33.065 31.823 -0.008 0.000 0.990 39 V HN 0.594 nan 8.190 nan 0.000 0.453 40 L N 3.860 125.076 121.223 -0.012 0.000 2.287 40 L HA 0.520 4.860 4.340 0.000 0.000 0.287 40 L C 0.025 176.883 176.870 -0.019 0.000 1.022 40 L CA -0.528 54.302 54.840 -0.016 0.000 0.814 40 L CB 1.572 43.621 42.059 -0.015 0.000 1.217 40 L HN 0.529 nan 8.230 nan 0.000 0.420 41 D N 3.123 123.507 120.400 -0.026 0.000 2.360 41 D HA 0.266 4.906 4.640 0.000 0.000 0.242 41 D C -0.525 175.751 176.300 -0.041 0.000 1.184 41 D CA 0.235 54.215 54.000 -0.034 0.000 0.930 41 D CB 0.943 41.718 40.800 -0.042 0.000 1.161 41 D HN 0.344 nan 8.370 nan 0.000 0.447 42 K N -0.139 120.231 120.400 -0.050 0.000 2.426 42 K HA 0.228 4.548 4.320 0.000 0.000 0.251 42 K C 0.975 177.500 176.600 -0.125 0.000 0.941 42 K CA -0.577 55.675 56.287 -0.057 0.000 0.808 42 K CB 1.818 34.309 32.500 -0.016 0.000 1.265 42 K HN 0.416 nan 8.250 nan 0.000 0.432 43 S N 0.983 116.571 115.700 -0.187 0.000 2.382 43 S HA -0.051 4.419 4.470 0.000 0.000 0.228 43 S C 0.355 174.511 174.600 -0.740 0.000 1.027 43 S CA 0.883 58.803 58.200 -0.467 0.000 0.991 43 S CB -0.224 62.693 63.200 -0.472 0.000 0.823 43 S HN 0.406 nan 8.310 nan 0.000 0.469 44 F N 1.185 121.132 119.950 -0.004 0.000 2.562 44 F HA 0.697 5.224 4.527 0.000 0.000 0.319 44 F C 0.788 176.586 175.800 -0.003 0.000 1.154 44 F CA -0.011 57.987 58.000 -0.003 0.000 0.931 44 F CB 1.774 40.772 39.000 -0.003 0.000 1.198 44 F HN 0.472 nan 8.300 nan 0.000 0.444 45 G N 1.332 110.234 108.800 0.169 0.000 2.297 45 G HA2 0.441 4.401 3.960 0.000 0.000 0.209 45 G HA3 0.441 4.401 3.960 0.000 0.000 0.209 45 G C -1.657 173.273 174.900 0.051 0.000 1.267 45 G CA -0.398 44.760 45.100 0.096 0.000 1.127 45 G HN 1.044 nan 8.290 nan 0.000 0.498 46 A N 0.624 123.465 122.820 0.035 0.000 2.312 46 A HA 0.886 5.206 4.320 0.000 0.000 0.326 46 A C -1.916 175.674 177.584 0.010 0.000 1.172 46 A CA -0.893 51.155 52.037 0.019 0.000 0.821 46 A CB 0.449 19.459 19.000 0.016 0.000 1.166 46 A HN 0.637 nan 8.150 nan 0.000 0.493 47 P HA 0.168 nan 4.420 nan 0.000 0.269 47 P C -0.218 177.081 177.300 -0.001 0.000 1.211 47 P CA 0.263 63.360 63.100 -0.005 0.000 0.781 47 P CB 0.337 32.032 31.700 -0.008 0.000 0.877 48 T N 2.107 116.658 114.554 -0.004 0.000 2.799 48 T HA 0.478 4.828 4.350 0.000 0.000 0.286 48 T C 0.229 174.926 174.700 -0.004 0.000 0.973 48 T CA -0.215 61.883 62.100 -0.003 0.000 1.035 48 T CB 0.014 68.880 68.868 -0.004 0.000 0.932 48 T HN 0.172 nan 8.240 nan 0.000 0.469 49 I N 3.052 123.621 120.570 -0.003 0.000 2.330 49 I HA 0.434 4.604 4.170 0.000 0.000 0.289 49 I C 0.417 176.532 176.117 -0.003 0.000 1.001 49 I CA -0.386 60.912 61.300 -0.003 0.000 1.193 49 I CB 1.555 39.554 38.000 -0.002 0.000 1.345 49 I HN 0.504 nan 8.210 nan 0.000 0.461 50 T N 4.591 119.142 114.554 -0.005 0.000 2.896 50 T HA 0.411 4.761 4.350 0.000 0.000 0.297 50 T C -0.017 174.680 174.700 -0.005 0.000 1.108 50 T CA -0.592 61.505 62.100 -0.005 0.000 1.004 50 T CB 1.688 70.553 68.868 -0.006 0.000 1.159 50 T HN 0.621 nan 8.240 nan 0.000 0.499 51 K N 1.578 121.975 120.400 -0.005 0.000 2.478 51 K HA 0.196 4.516 4.320 0.000 0.000 0.205 51 K C -0.676 175.921 176.600 -0.006 0.000 1.033 51 K CA -0.242 56.042 56.287 -0.005 0.000 1.091 51 K CB 0.484 32.981 32.500 -0.004 0.000 0.844 51 K HN 0.435 nan 8.250 nan 0.000 0.507 52 D N 0.342 120.738 120.400 -0.007 0.000 2.441 52 D HA 0.107 4.748 4.640 0.000 0.000 0.221 52 D C 1.268 177.561 176.300 -0.011 0.000 1.156 52 D CA -0.172 53.823 54.000 -0.008 0.000 0.896 52 D CB 0.997 41.792 40.800 -0.008 0.000 1.028 52 D HN 0.220 nan 8.370 nan 0.000 0.509 53 G N 2.352 111.145 108.800 -0.011 0.000 2.545 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.222 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.222 53 G C 1.538 176.428 174.900 -0.017 0.000 1.126 53 G CA 0.933 46.026 45.100 -0.012 0.000 0.754 53 G HN 0.482 nan 8.290 nan 0.000 0.583 54 V N 0.814 120.717 119.914 -0.020 0.000 2.343 54 V HA -0.183 3.937 4.120 0.000 0.000 0.247 54 V C 3.095 179.176 176.094 -0.023 0.000 1.051 54 V CA 2.232 64.517 62.300 -0.025 0.000 1.036 54 V CB -0.518 31.288 31.823 -0.030 0.000 0.654 54 V HN 0.390 nan 8.190 nan 0.000 0.451 55 S N -0.139 115.550 115.700 -0.018 0.000 2.368 55 S HA -0.165 4.305 4.470 0.000 0.000 0.225 55 S C 2.007 176.596 174.600 -0.017 0.000 1.030 55 S CA 1.524 59.714 58.200 -0.017 0.000 0.999 55 S CB -0.210 62.983 63.200 -0.013 0.000 0.844 55 S HN 0.400 nan 8.310 nan 0.000 0.459 56 V N 2.095 122.000 119.914 -0.016 0.000 2.295 56 V HA -0.196 3.924 4.120 0.000 0.000 0.246 56 V C 2.690 178.773 176.094 -0.018 0.000 1.049 56 V CA 1.661 63.952 62.300 -0.015 0.000 1.024 56 V CB -1.327 30.489 31.823 -0.013 0.000 0.648 56 V HN 0.535 nan 8.190 nan 0.000 0.447 57 A N -0.100 122.709 122.820 -0.019 0.000 1.917 57 A HA -0.314 4.006 4.320 0.000 0.000 0.219 57 A C 2.420 179.989 177.584 -0.024 0.000 1.182 57 A CA 2.311 54.336 52.037 -0.021 0.000 0.633 57 A CB -0.683 18.303 19.000 -0.024 0.000 0.819 57 A HN 0.463 nan 8.150 nan 0.000 0.448 58 R N -0.612 119.873 120.500 -0.025 0.000 2.105 58 R HA -0.152 4.188 4.340 0.000 0.000 0.239 58 R C 1.399 177.683 176.300 -0.026 0.000 1.135 58 R CA 1.581 57.664 56.100 -0.027 0.000 0.967 58 R CB -0.124 30.160 30.300 -0.027 0.000 0.861 58 R HN 0.485 nan 8.270 nan 0.000 0.442 59 E N 0.164 120.350 120.200 -0.024 0.000 2.435 59 E HA -0.012 4.338 4.350 0.000 0.000 0.195 59 E C 0.221 176.807 176.600 -0.023 0.000 1.029 59 E CA 0.201 56.586 56.400 -0.024 0.000 0.865 59 E CB 0.195 29.881 29.700 -0.022 0.000 0.833 59 E HN 0.236 nan 8.360 nan 0.000 0.510 60 I N 2.014 122.571 120.570 -0.022 0.000 2.436 60 I HA 0.135 4.305 4.170 0.000 0.000 0.289 60 I C 0.338 176.443 176.117 -0.021 0.000 1.083 60 I CA 0.213 61.501 61.300 -0.019 0.000 1.372 60 I CB 0.085 38.076 38.000 -0.016 0.000 1.408 60 I HN -0.074 nan 8.210 nan 0.000 0.516 61 E N 7.057 127.244 120.200 -0.021 0.000 2.287 61 E HA 0.469 4.819 4.350 0.000 0.000 0.274 61 E C -1.573 175.014 176.600 -0.021 0.000 0.896 61 E CA -0.575 55.811 56.400 -0.023 0.000 0.788 61 E CB 1.958 31.642 29.700 -0.027 0.000 1.244 61 E HN 0.442 nan 8.360 nan 0.000 0.408 62 L N 3.307 124.518 121.223 -0.019 0.000 2.360 62 L HA 0.360 4.700 4.340 0.000 0.000 0.271 62 L C 1.553 178.412 176.870 -0.018 0.000 1.057 62 L CA -0.365 54.467 54.840 -0.014 0.000 0.803 62 L CB 1.387 43.444 42.059 -0.004 0.000 1.207 62 L HN 0.743 nan 8.230 nan 0.000 0.445 63 E N 0.809 121.002 120.200 -0.013 0.000 2.072 63 E HA -0.176 4.174 4.350 0.000 0.000 0.191 63 E C 0.525 177.117 176.600 -0.014 0.000 0.985 63 E CA 0.589 56.980 56.400 -0.015 0.000 0.801 63 E CB 0.262 29.957 29.700 -0.008 0.000 0.750 63 E HN 0.646 nan 8.360 nan 0.000 0.452 64 D N 0.674 121.076 120.400 0.004 0.000 2.358 64 D HA -0.048 4.592 4.640 0.000 0.000 0.258 64 D C 0.618 176.910 176.300 -0.014 0.000 1.223 64 D CA 0.031 54.045 54.000 0.024 0.000 0.886 64 D CB 0.932 41.773 40.800 0.068 0.000 1.120 64 D HN 0.065 nan 8.370 nan 0.000 0.482 65 K N 3.464 123.806 120.400 -0.096 0.000 2.113 65 K HA -0.181 4.139 4.320 0.000 0.000 0.208 65 K C 1.844 178.284 176.600 -0.267 0.000 1.047 65 K CA 1.203 57.352 56.287 -0.230 0.000 0.928 65 K CB -0.250 32.017 32.500 -0.387 0.000 0.716 65 K HN 0.481 nan 8.250 nan 0.000 0.446 66 F N 1.725 121.660 119.950 -0.026 0.000 2.163 66 F HA -0.057 4.470 4.527 0.000 0.000 0.297 66 F C 2.405 178.192 175.800 -0.023 0.000 1.094 66 F CA 1.041 59.024 58.000 -0.029 0.000 1.290 66 F CB -0.442 38.540 39.000 -0.031 0.000 1.017 66 F HN 0.084 nan 8.300 nan 0.000 0.483 67 E N -0.088 120.208 120.200 0.161 0.000 2.110 67 E HA -0.246 4.104 4.350 0.000 0.000 0.193 67 E C 1.794 178.418 176.600 0.039 0.000 0.988 67 E CA 1.247 57.698 56.400 0.085 0.000 0.804 67 E CB -0.331 29.407 29.700 0.063 0.000 0.745 67 E HN 0.309 nan 8.360 nan 0.000 0.458 68 N N 0.626 119.333 118.700 0.011 0.000 2.142 68 N HA -0.130 4.610 4.740 0.000 0.000 0.186 68 N C 1.719 177.220 175.510 -0.016 0.000 1.023 68 N CA 1.163 54.204 53.050 -0.015 0.000 0.852 68 N CB 0.020 38.482 38.487 -0.042 0.000 0.998 68 N HN 0.054 nan 8.380 nan 0.000 0.424 69 M N -0.719 118.869 119.600 -0.020 0.000 2.159 69 M HA -0.026 4.454 4.480 0.000 0.000 0.263 69 M C 2.103 178.408 176.300 0.009 0.000 1.063 69 M CA 1.594 56.885 55.300 -0.014 0.000 1.110 69 M CB -0.453 32.139 32.600 -0.013 0.000 1.374 69 M HN 0.300 nan 8.290 nan 0.000 0.411 70 G N -0.120 108.696 108.800 0.028 0.000 2.421 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 70 G C 1.625 176.533 174.900 0.013 0.000 1.171 70 G CA 0.987 46.104 45.100 0.027 0.000 0.775 70 G HN 0.541 nan 8.290 nan 0.000 0.543 71 A N 0.008 122.833 122.820 0.008 0.000 1.902 71 A HA -0.070 4.250 4.320 0.000 0.000 0.217 71 A C 2.405 179.985 177.584 -0.007 0.000 1.181 71 A CA 1.997 54.033 52.037 -0.000 0.000 0.623 71 A CB -0.384 18.613 19.000 -0.004 0.000 0.818 71 A HN 0.307 nan 8.150 nan 0.000 0.443 72 Q N -0.546 119.248 119.800 -0.011 0.000 2.170 72 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 72 Q C 2.105 178.097 176.000 -0.013 0.000 0.976 72 Q CA 1.486 57.279 55.803 -0.017 0.000 0.858 72 Q CB -0.551 28.174 28.738 -0.022 0.000 0.907 72 Q HN 0.791 nan 8.270 nan 0.000 0.433 73 M N -0.301 119.296 119.600 -0.005 0.000 2.077 73 M HA -0.124 4.356 4.480 0.000 0.000 0.261 73 M C 2.302 178.603 176.300 0.002 0.000 1.070 73 M CA 1.484 56.785 55.300 0.001 0.000 1.125 73 M CB -0.512 32.094 32.600 0.010 0.000 1.339 73 M HN 0.167 nan 8.290 nan 0.000 0.409 74 V N -0.198 119.719 119.914 0.004 0.000 2.548 74 V HA -0.210 3.910 4.120 0.000 0.000 0.249 74 V C 2.110 178.198 176.094 -0.009 0.000 1.055 74 V CA 1.899 64.202 62.300 0.006 0.000 1.065 74 V CB -0.649 31.180 31.823 0.010 0.000 0.681 74 V HN 0.465 nan 8.190 nan 0.000 0.462 75 K N -0.537 119.854 120.400 -0.015 0.000 2.063 75 K HA -0.224 4.096 4.320 0.000 0.000 0.208 75 K C 2.341 178.917 176.600 -0.042 0.000 1.048 75 K CA 1.994 58.265 56.287 -0.027 0.000 0.928 75 K CB -0.170 32.316 32.500 -0.024 0.000 0.713 75 K HN 0.558 nan 8.250 nan 0.000 0.442 76 E N 0.144 120.321 120.200 -0.038 0.000 2.028 76 E HA -0.149 4.201 4.350 0.000 0.000 0.191 76 E C 2.066 178.617 176.600 -0.083 0.000 0.988 76 E CA 1.631 58.000 56.400 -0.051 0.000 0.799 76 E CB -0.171 29.510 29.700 -0.033 0.000 0.755 76 E HN 0.319 nan 8.360 nan 0.000 0.447 77 V N -0.937 118.943 119.914 -0.058 0.000 2.667 77 V HA 0.009 4.129 4.120 0.000 0.000 0.252 77 V C 2.255 178.239 176.094 -0.183 0.000 1.065 77 V CA 1.632 63.880 62.300 -0.088 0.000 1.083 77 V CB -0.672 31.193 31.823 0.069 0.000 0.692 77 V HN 0.169 nan 8.190 nan 0.000 0.468 78 A N 1.799 124.563 122.820 -0.094 0.000 1.902 78 A HA -0.159 4.161 4.320 0.000 0.000 0.217 78 A C 2.621 180.108 177.584 -0.161 0.000 1.181 78 A CA 2.469 54.453 52.037 -0.088 0.000 0.623 78 A CB -1.066 17.910 19.000 -0.040 0.000 0.818 78 A HN 0.987 nan 8.150 nan 0.000 0.443 79 S N -0.097 115.508 115.700 -0.158 0.000 2.423 79 S HA -0.157 4.314 4.470 0.000 0.000 0.231 79 S C 1.767 176.217 174.600 -0.251 0.000 1.014 79 S CA 1.397 59.500 58.200 -0.161 0.000 0.965 79 S CB -0.401 62.729 63.200 -0.117 0.000 0.785 79 S HN 0.593 nan 8.310 nan 0.000 0.495 80 K N 1.359 121.516 120.400 -0.404 0.000 2.152 80 K HA 0.009 4.329 4.320 0.000 0.000 0.206 80 K C 2.470 178.669 176.600 -0.668 0.000 1.048 80 K CA 1.141 57.063 56.287 -0.608 0.000 0.933 80 K CB -0.529 31.369 32.500 -1.004 0.000 0.721 80 K HN 0.549 nan 8.250 nan 0.000 0.447 81 A N 1.804 124.262 122.820 -0.603 0.000 1.855 81 A HA -0.221 4.099 4.320 0.000 0.000 0.215 81 A C 1.915 179.438 177.584 -0.102 0.000 1.191 81 A CA 1.871 53.791 52.037 -0.195 0.000 0.613 81 A CB -0.738 18.248 19.000 -0.023 0.000 0.829 81 A HN 0.270 nan 8.150 nan 0.000 0.442 82 N N 0.129 118.756 118.700 -0.121 0.000 2.137 82 N HA -0.157 4.583 4.740 0.000 0.000 0.190 82 N C 1.147 176.585 175.510 -0.119 0.000 1.017 82 N CA 1.691 54.679 53.050 -0.103 0.000 0.859 82 N CB -0.192 38.233 38.487 -0.103 0.000 1.002 82 N HN 0.450 nan 8.380 nan 0.000 0.428 83 D N -0.438 119.883 120.400 -0.132 0.000 2.117 83 D HA -0.056 4.584 4.640 0.000 0.000 0.198 83 D C 1.731 177.988 176.300 -0.072 0.000 0.982 83 D CA 1.163 55.094 54.000 -0.114 0.000 0.828 83 D CB -0.422 40.307 40.800 -0.118 0.000 0.967 83 D HN 0.349 nan 8.370 nan 0.000 0.464 84 A N 0.257 123.054 122.820 -0.038 0.000 1.968 84 A HA 0.218 4.538 4.320 0.000 0.000 0.217 84 A C 1.922 179.522 177.584 0.027 0.000 1.169 84 A CA 1.760 53.816 52.037 0.032 0.000 0.638 84 A CB 0.032 19.115 19.000 0.139 0.000 0.812 84 A HN 0.224 nan 8.150 nan 0.000 0.446 85 A N -2.879 119.945 122.820 0.006 0.000 2.628 85 A HA 0.479 4.799 4.320 0.000 0.000 0.267 85 A C 1.475 179.045 177.584 -0.023 0.000 1.159 85 A CA 0.921 52.964 52.037 0.011 0.000 0.972 85 A CB -0.374 18.646 19.000 0.033 0.000 1.211 85 A HN 1.828 nan 8.150 nan 0.000 0.576 86 G N -0.496 108.250 108.800 -0.090 0.000 2.155 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.257 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.257 86 G C -0.151 174.692 174.900 -0.094 0.000 0.983 86 G CA 0.770 45.766 45.100 -0.172 0.000 0.676 86 G HN 0.928 nan 8.290 nan 0.000 0.528 87 D N -3.117 117.251 120.400 -0.053 0.000 2.755 87 D HA 0.562 5.202 4.640 0.000 0.000 0.277 87 D C 0.819 177.111 176.300 -0.014 0.000 1.261 87 D CA 1.403 55.385 54.000 -0.029 0.000 0.759 87 D CB 0.335 41.130 40.800 -0.009 0.000 1.279 87 D HN 1.365 nan 8.370 nan 0.000 0.420 88 G N -0.135 108.660 108.800 -0.009 0.000 2.184 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.206 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.206 88 G C 1.043 175.942 174.900 -0.001 0.000 0.995 88 G CA 1.380 46.483 45.100 0.005 0.000 0.651 88 G HN 0.954 nan 8.290 nan 0.000 0.511 89 T N -1.540 113.000 114.554 -0.022 0.000 2.708 89 T HA -0.113 4.237 4.350 0.000 0.000 0.266 89 T C 2.223 176.914 174.700 -0.015 0.000 1.037 89 T CA 2.621 64.703 62.100 -0.030 0.000 1.146 89 T CB -0.864 67.976 68.868 -0.048 0.000 0.865 89 T HN 0.299 nan 8.240 nan 0.000 0.435 90 T N 1.918 116.465 114.554 -0.012 0.000 2.684 90 T HA -0.124 4.226 4.350 0.000 0.000 0.267 90 T C 2.279 176.980 174.700 0.002 0.000 1.036 90 T CA 1.959 64.056 62.100 -0.006 0.000 1.148 90 T CB -1.086 67.778 68.868 -0.006 0.000 0.863 90 T HN 0.519 nan 8.240 nan 0.000 0.436 91 T N 2.003 116.561 114.554 0.006 0.000 2.684 91 T HA -0.106 4.244 4.350 0.000 0.000 0.267 91 T C 2.367 177.079 174.700 0.019 0.000 1.036 91 T CA 1.337 63.445 62.100 0.013 0.000 1.148 91 T CB -0.650 68.228 68.868 0.016 0.000 0.863 91 T HN 0.448 nan 8.240 nan 0.000 0.436 92 A N 1.116 123.951 122.820 0.025 0.000 1.908 92 A HA -0.160 4.160 4.320 0.000 0.000 0.218 92 A C 2.558 180.159 177.584 0.028 0.000 1.181 92 A CA 2.237 54.298 52.037 0.040 0.000 0.627 92 A CB -1.267 17.764 19.000 0.053 0.000 0.818 92 A HN 0.497 nan 8.150 nan 0.000 0.445 93 T N -0.341 114.221 114.554 0.014 0.000 2.708 93 T HA -0.131 4.219 4.350 0.000 0.000 0.266 93 T C 2.008 176.715 174.700 0.010 0.000 1.037 93 T CA 1.967 64.073 62.100 0.009 0.000 1.146 93 T CB -0.684 68.184 68.868 -0.000 0.000 0.865 93 T HN 0.692 nan 8.240 nan 0.000 0.435 94 V N 0.370 120.290 119.914 0.010 0.000 2.548 94 V HA 0.033 4.153 4.120 0.000 0.000 0.249 94 V C 2.188 178.289 176.094 0.012 0.000 1.055 94 V CA 1.284 63.589 62.300 0.009 0.000 1.065 94 V CB -0.963 30.864 31.823 0.007 0.000 0.681 94 V HN 0.450 nan 8.190 nan 0.000 0.462 95 L N 0.565 121.798 121.223 0.016 0.000 2.056 95 L HA -0.028 4.312 4.340 0.000 0.000 0.207 95 L C 3.054 179.936 176.870 0.019 0.000 1.078 95 L CA 1.657 56.508 54.840 0.018 0.000 0.749 95 L CB -0.868 41.205 42.059 0.024 0.000 0.901 95 L HN 0.464 nan 8.230 nan 0.000 0.433 96 A N -0.451 122.383 122.820 0.022 0.000 1.902 96 A HA -0.288 4.032 4.320 0.000 0.000 0.217 96 A C 2.250 179.844 177.584 0.017 0.000 1.181 96 A CA 1.841 53.892 52.037 0.023 0.000 0.623 96 A CB -0.592 18.423 19.000 0.026 0.000 0.818 96 A HN 0.500 nan 8.150 nan 0.000 0.443 97 Q N -0.454 119.354 119.800 0.013 0.000 2.084 97 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 97 Q C 2.150 178.156 176.000 0.010 0.000 0.978 97 Q CA 1.727 57.537 55.803 0.010 0.000 0.844 97 Q CB -0.356 28.387 28.738 0.008 0.000 0.898 97 Q HN 0.594 nan 8.270 nan 0.000 0.426 98 A N 0.944 123.770 122.820 0.010 0.000 1.858 98 A HA -0.159 4.161 4.320 0.000 0.000 0.216 98 A C 2.017 179.606 177.584 0.009 0.000 1.190 98 A CA 1.472 53.514 52.037 0.008 0.000 0.617 98 A CB -0.717 18.288 19.000 0.008 0.000 0.827 98 A HN 0.486 nan 8.150 nan 0.000 0.443 99 I N -0.286 120.290 120.570 0.011 0.000 2.179 99 I HA -0.266 3.904 4.170 0.000 0.000 0.242 99 I C 2.368 178.491 176.117 0.010 0.000 1.088 99 I CA 1.423 62.730 61.300 0.010 0.000 1.357 99 I CB -0.457 37.550 38.000 0.012 0.000 1.051 99 I HN 0.300 nan 8.210 nan 0.000 0.409 100 I N 0.435 121.012 120.570 0.012 0.000 2.179 100 I HA -0.286 3.884 4.170 0.000 0.000 0.242 100 I C 2.634 178.756 176.117 0.009 0.000 1.088 100 I CA 1.630 62.937 61.300 0.012 0.000 1.357 100 I CB -0.638 37.370 38.000 0.013 0.000 1.051 100 I HN 0.264 nan 8.210 nan 0.000 0.409 101 T N 0.285 114.844 114.554 0.008 0.000 2.652 101 T HA -0.181 4.169 4.350 0.000 0.000 0.267 101 T C 1.843 176.546 174.700 0.006 0.000 1.039 101 T CA 1.413 63.516 62.100 0.007 0.000 1.153 101 T CB -0.172 68.700 68.868 0.006 0.000 0.863 101 T HN 0.287 nan 8.240 nan 0.000 0.428 102 E N 0.567 120.771 120.200 0.006 0.000 2.072 102 E HA -0.004 4.346 4.350 0.000 0.000 0.191 102 E C 2.582 179.185 176.600 0.005 0.000 0.985 102 E CA 1.062 57.465 56.400 0.005 0.000 0.801 102 E CB -0.953 28.750 29.700 0.005 0.000 0.750 102 E HN 0.554 nan 8.360 nan 0.000 0.452 103 G N 1.512 110.316 108.800 0.006 0.000 2.469 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 103 G C 1.726 176.630 174.900 0.007 0.000 1.150 103 G CA 0.712 45.816 45.100 0.007 0.000 0.763 103 G HN 0.193 nan 8.290 nan 0.000 0.561 104 L N -0.344 120.883 121.223 0.007 0.000 2.141 104 L HA 0.003 4.343 4.340 0.000 0.000 0.209 104 L C 2.940 179.812 176.870 0.005 0.000 1.094 104 L CA 0.942 55.785 54.840 0.006 0.000 0.763 104 L CB -0.271 41.792 42.059 0.006 0.000 0.908 104 L HN 0.189 nan 8.230 nan 0.000 0.437 105 K N 0.207 120.609 120.400 0.004 0.000 2.026 105 K HA -0.157 4.163 4.320 0.000 0.000 0.208 105 K C 2.265 178.867 176.600 0.003 0.000 1.048 105 K CA 1.416 57.704 56.287 0.003 0.000 0.929 105 K CB -0.236 32.266 32.500 0.003 0.000 0.713 105 K HN 0.267 nan 8.250 nan 0.000 0.439 106 A N 0.931 123.753 122.820 0.003 0.000 1.908 106 A HA -0.151 4.169 4.320 0.000 0.000 0.218 106 A C 2.327 179.913 177.584 0.003 0.000 1.181 106 A CA 1.601 53.640 52.037 0.003 0.000 0.627 106 A CB -0.695 18.307 19.000 0.004 0.000 0.818 106 A HN 0.097 nan 8.150 nan 0.000 0.445 107 V N -0.260 119.657 119.914 0.005 0.000 2.295 107 V HA -0.241 3.879 4.120 0.000 0.000 0.246 107 V C 3.034 179.131 176.094 0.004 0.000 1.049 107 V CA 1.940 64.243 62.300 0.005 0.000 1.024 107 V CB -1.231 30.596 31.823 0.007 0.000 0.648 107 V HN 0.616 nan 8.190 nan 0.000 0.447 108 A N -0.073 122.749 122.820 0.003 0.000 2.019 108 A HA -0.027 4.293 4.320 0.000 0.000 0.219 108 A C 2.215 179.800 177.584 0.001 0.000 1.164 108 A CA 1.688 53.726 52.037 0.002 0.000 0.644 108 A CB -0.564 18.437 19.000 0.001 0.000 0.805 108 A HN 0.599 nan 8.150 nan 0.000 0.449 109 A N -1.782 121.039 122.820 0.001 0.000 2.235 109 A HA 0.401 4.721 4.320 0.000 0.000 0.208 109 A C 1.734 179.318 177.584 0.000 0.000 1.172 109 A CA 1.206 53.243 52.037 0.000 0.000 0.786 109 A CB -0.907 18.094 19.000 0.001 0.000 0.804 109 A HN 1.850 nan 8.150 nan 0.000 0.479 110 G N -1.814 106.987 108.800 0.001 0.000 2.141 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 110 G C 0.160 175.060 174.900 0.001 0.000 0.984 110 G CA 0.251 45.351 45.100 0.000 0.000 0.660 110 G HN 0.384 nan 8.290 nan 0.000 0.525 111 M N 0.470 120.071 119.600 0.002 0.000 2.247 111 M HA 0.251 4.732 4.480 0.000 0.000 0.326 111 M C 0.714 177.016 176.300 0.003 0.000 1.134 111 M CA -0.589 54.712 55.300 0.002 0.000 1.136 111 M CB 0.433 33.035 32.600 0.003 0.000 1.454 111 M HN 0.126 nan 8.290 nan 0.000 0.467 112 N N 2.490 121.192 118.700 0.003 0.000 2.438 112 N HA 0.078 4.818 4.740 0.000 0.000 0.267 112 N C -2.079 173.435 175.510 0.006 0.000 1.222 112 N CA -1.222 51.830 53.050 0.004 0.000 0.930 112 N CB 1.023 39.512 38.487 0.003 0.000 1.083 112 N HN 0.287 nan 8.380 nan 0.000 0.476 113 P HA -0.151 nan 4.420 nan 0.000 0.215 113 P C 1.683 178.988 177.300 0.008 0.000 1.157 113 P CA 1.453 64.559 63.100 0.009 0.000 0.874 113 P CB 0.204 31.912 31.700 0.013 0.000 0.790 114 M N -0.813 118.791 119.600 0.008 0.000 2.108 114 M HA -0.146 4.334 4.480 0.000 0.000 0.261 114 M C 1.569 177.872 176.300 0.005 0.000 1.066 114 M CA 1.701 57.005 55.300 0.007 0.000 1.107 114 M CB -1.821 30.783 32.600 0.007 0.000 1.356 114 M HN 0.001 nan 8.290 nan 0.000 0.406 115 D N 0.424 120.827 120.400 0.004 0.000 2.144 115 D HA -0.038 4.602 4.640 0.000 0.000 0.200 115 D C 2.342 178.644 176.300 0.003 0.000 0.978 115 D CA 0.882 54.884 54.000 0.003 0.000 0.833 115 D CB -0.094 40.707 40.800 0.003 0.000 0.961 115 D HN 0.329 nan 8.370 nan 0.000 0.470 116 L N 0.781 122.007 121.223 0.004 0.000 2.042 116 L HA -0.202 4.138 4.340 0.000 0.000 0.210 116 L C 2.548 179.420 176.870 0.004 0.000 1.076 116 L CA 1.227 56.070 54.840 0.004 0.000 0.749 116 L CB -0.320 41.742 42.059 0.005 0.000 0.893 116 L HN -0.013 nan 8.230 nan 0.000 0.432 117 K N 0.259 120.662 120.400 0.005 0.000 2.057 117 K HA -0.220 4.100 4.320 0.000 0.000 0.207 117 K C 2.324 178.925 176.600 0.001 0.000 1.049 117 K CA 1.277 57.566 56.287 0.004 0.000 0.931 117 K CB -0.035 32.468 32.500 0.005 0.000 0.714 117 K HN 0.059 nan 8.250 nan 0.000 0.440 118 R N -0.292 120.208 120.500 0.001 0.000 2.091 118 R HA -0.110 4.230 4.340 0.000 0.000 0.238 118 R C 2.303 178.602 176.300 -0.001 0.000 1.136 118 R CA 1.739 57.839 56.100 -0.001 0.000 0.959 118 R CB -0.540 29.760 30.300 0.000 0.000 0.856 118 R HN 0.433 nan 8.270 nan 0.000 0.437 119 G N 0.701 109.501 108.800 0.000 0.000 2.421 119 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 119 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 119 G C 1.434 176.334 174.900 -0.000 0.000 1.171 119 G CA 0.823 45.923 45.100 0.000 0.000 0.775 119 G HN 0.245 nan 8.290 nan 0.000 0.543 120 I N 1.090 121.661 120.570 0.000 0.000 2.163 120 I HA -0.169 4.001 4.170 0.000 0.000 0.243 120 I C 2.346 178.461 176.117 -0.004 0.000 1.085 120 I CA 1.376 62.675 61.300 -0.000 0.000 1.347 120 I CB -0.210 37.791 38.000 0.002 0.000 1.044 120 I HN 0.075 nan 8.210 nan 0.000 0.408 121 D N 0.767 121.164 120.400 -0.005 0.000 2.117 121 D HA -0.218 4.422 4.640 0.000 0.000 0.197 121 D C 2.055 178.349 176.300 -0.010 0.000 0.987 121 D CA 1.241 55.235 54.000 -0.010 0.000 0.829 121 D CB -0.270 40.523 40.800 -0.011 0.000 0.961 121 D HN 0.297 nan 8.370 nan 0.000 0.460 122 K N 0.772 121.169 120.400 -0.006 0.000 2.057 122 K HA -0.113 4.207 4.320 0.000 0.000 0.207 122 K C 2.040 178.637 176.600 -0.005 0.000 1.049 122 K CA 1.355 57.639 56.287 -0.005 0.000 0.931 122 K CB -0.056 32.442 32.500 -0.003 0.000 0.714 122 K HN 0.023 nan 8.250 nan 0.000 0.440 123 A N 0.563 123.381 122.820 -0.003 0.000 1.902 123 A HA -0.109 4.211 4.320 0.000 0.000 0.217 123 A C 2.221 179.803 177.584 -0.003 0.000 1.181 123 A CA 1.671 53.707 52.037 -0.002 0.000 0.623 123 A CB -0.598 18.402 19.000 0.000 0.000 0.818 123 A HN 0.185 nan 8.150 nan 0.000 0.443 124 V N -0.350 119.560 119.914 -0.007 0.000 2.343 124 V HA -0.222 3.898 4.120 0.000 0.000 0.247 124 V C 2.730 178.816 176.094 -0.014 0.000 1.051 124 V CA 2.446 64.739 62.300 -0.011 0.000 1.036 124 V CB -1.335 30.477 31.823 -0.018 0.000 0.654 124 V HN 0.598 nan 8.190 nan 0.000 0.451 125 T N 0.531 115.077 114.554 -0.015 0.000 2.684 125 T HA -0.198 4.152 4.350 0.000 0.000 0.267 125 T C 2.090 176.785 174.700 -0.009 0.000 1.036 125 T CA 1.755 63.846 62.100 -0.015 0.000 1.148 125 T CB -0.483 68.377 68.868 -0.013 0.000 0.863 125 T HN 0.577 nan 8.240 nan 0.000 0.436 126 A N 1.582 124.399 122.820 -0.005 0.000 1.883 126 A HA 0.079 4.399 4.320 0.000 0.000 0.217 126 A C 2.684 180.268 177.584 -0.000 0.000 1.186 126 A CA 2.043 54.079 52.037 -0.002 0.000 0.624 126 A CB -1.259 17.741 19.000 0.000 0.000 0.822 126 A HN 0.520 nan 8.150 nan 0.000 0.444 127 A N -0.683 122.137 122.820 -0.000 0.000 1.908 127 A HA -0.048 4.272 4.320 0.000 0.000 0.218 127 A C 2.220 179.805 177.584 0.001 0.000 1.181 127 A CA 1.917 53.955 52.037 0.002 0.000 0.627 127 A CB -0.982 18.019 19.000 0.002 0.000 0.818 127 A HN 0.449 nan 8.150 nan 0.000 0.445 128 V N 0.121 120.032 119.914 -0.004 0.000 2.490 128 V HA -0.187 3.933 4.120 0.000 0.000 0.250 128 V C 2.554 178.647 176.094 -0.002 0.000 1.061 128 V CA 2.030 64.327 62.300 -0.006 0.000 1.064 128 V CB -0.640 31.174 31.823 -0.015 0.000 0.670 128 V HN 0.499 nan 8.190 nan 0.000 0.461 129 E N -0.072 120.127 120.200 -0.001 0.000 2.047 129 E HA -0.203 4.147 4.350 0.000 0.000 0.191 129 E C 2.235 178.838 176.600 0.005 0.000 0.987 129 E CA 1.026 57.427 56.400 0.001 0.000 0.799 129 E CB -0.207 29.493 29.700 0.001 0.000 0.752 129 E HN 0.552 nan 8.360 nan 0.000 0.449 130 E N 0.573 120.777 120.200 0.006 0.000 2.209 130 E HA -0.139 4.211 4.350 0.000 0.000 0.196 130 E C 1.866 178.473 176.600 0.012 0.000 0.993 130 E CA 0.314 56.719 56.400 0.010 0.000 0.819 130 E CB -0.182 29.524 29.700 0.011 0.000 0.745 130 E HN 0.047 nan 8.360 nan 0.000 0.477 131 L N 0.540 121.769 121.223 0.010 0.000 2.072 131 L HA -0.072 4.268 4.340 0.000 0.000 0.205 131 L C 1.839 178.716 176.870 0.012 0.000 1.079 131 L CA 1.738 56.586 54.840 0.012 0.000 0.752 131 L CB -0.298 41.767 42.059 0.009 0.000 0.906 131 L HN -0.004 nan 8.230 nan 0.000 0.436 132 K N -1.021 119.384 120.400 0.009 0.000 2.057 132 K HA -0.125 4.195 4.320 0.000 0.000 0.207 132 K C 2.083 178.689 176.600 0.011 0.000 1.049 132 K CA 1.289 57.582 56.287 0.010 0.000 0.931 132 K CB -0.327 32.178 32.500 0.007 0.000 0.714 132 K HN 0.386 nan 8.250 nan 0.000 0.440 133 A N 1.470 124.297 122.820 0.011 0.000 1.877 133 A HA -0.156 4.164 4.320 0.000 0.000 0.216 133 A C 2.089 179.682 177.584 0.015 0.000 1.186 133 A CA 1.202 53.246 52.037 0.012 0.000 0.620 133 A CB -0.674 18.333 19.000 0.012 0.000 0.822 133 A HN 0.232 nan 8.150 nan 0.000 0.443 134 L N -0.068 121.165 121.223 0.017 0.000 2.191 134 L HA -0.070 4.270 4.340 0.000 0.000 0.212 134 L C 1.402 178.284 176.870 0.020 0.000 1.103 134 L CA 0.615 55.468 54.840 0.021 0.000 0.769 134 L CB -0.293 41.781 42.059 0.024 0.000 0.908 134 L HN 0.421 nan 8.230 nan 0.000 0.438 135 S N -0.464 115.246 115.700 0.017 0.000 2.552 135 S HA 0.078 4.548 4.470 0.000 0.000 0.289 135 S C -0.194 174.415 174.600 0.016 0.000 1.304 135 S CA -0.453 57.757 58.200 0.016 0.000 1.063 135 S CB 0.568 63.777 63.200 0.015 0.000 0.848 135 S HN 0.037 nan 8.310 nan 0.000 0.499 136 V N 8.305 128.229 119.914 0.016 0.000 2.435 136 V HA 0.406 4.526 4.120 0.000 0.000 0.290 136 V C -2.053 174.049 176.094 0.013 0.000 1.030 136 V CA -1.849 60.460 62.300 0.015 0.000 0.881 136 V CB 1.382 33.215 31.823 0.015 0.000 0.983 136 V HN 0.756 nan 8.190 nan 0.000 0.445 137 P HA 0.204 nan 4.420 nan 0.000 0.272 137 P C -0.660 176.646 177.300 0.010 0.000 1.230 137 P CA -0.252 62.855 63.100 0.011 0.000 0.788 137 P CB 0.502 32.209 31.700 0.010 0.000 0.949 138 C N 1.996 121.302 119.300 0.010 0.000 3.498 138 C HA 0.384 4.844 4.460 0.000 0.000 0.218 138 C C 1.118 176.113 174.990 0.008 0.000 1.284 138 C CA 0.082 59.106 59.018 0.009 0.000 1.343 138 C CB -1.476 26.270 27.740 0.010 0.000 1.825 138 C HN 0.518 nan 8.230 nan 0.000 0.518 139 S N 1.162 116.866 115.700 0.007 0.000 2.514 139 S HA 0.099 4.569 4.470 0.000 0.000 0.223 139 S C 0.348 174.951 174.600 0.005 0.000 1.046 139 S CA 0.220 58.424 58.200 0.006 0.000 0.914 139 S CB 0.076 63.281 63.200 0.007 0.000 0.807 139 S HN 0.955 nan 8.310 nan 0.000 0.497 140 D N 0.870 121.272 120.400 0.005 0.000 2.340 140 D HA 0.297 4.937 4.640 0.000 0.000 0.251 140 D C 1.062 177.363 176.300 0.002 0.000 1.080 140 D CA -0.223 53.779 54.000 0.003 0.000 0.971 140 D CB 0.729 41.531 40.800 0.003 0.000 1.137 140 D HN 0.033 nan 8.370 nan 0.000 0.475 141 S N 0.258 115.959 115.700 0.001 0.000 2.442 141 S HA -0.266 4.204 4.470 0.000 0.000 0.236 141 S C 1.601 176.201 174.600 0.000 0.000 1.007 141 S CA 1.107 59.307 58.200 0.000 0.000 0.965 141 S CB -0.471 62.728 63.200 -0.001 0.000 0.773 141 S HN 0.616 nan 8.310 nan 0.000 0.504 142 K N 1.720 122.121 120.400 0.001 0.000 2.026 142 K HA -0.023 4.297 4.320 0.000 0.000 0.208 142 K C 2.341 178.941 176.600 0.002 0.000 1.048 142 K CA 1.216 57.504 56.287 0.001 0.000 0.929 142 K CB -0.648 31.853 32.500 0.002 0.000 0.713 142 K HN 0.431 nan 8.250 nan 0.000 0.439 143 A N 1.512 124.334 122.820 0.003 0.000 1.855 143 A HA -0.112 4.208 4.320 0.000 0.000 0.215 143 A C 2.113 179.699 177.584 0.003 0.000 1.191 143 A CA 1.478 53.517 52.037 0.004 0.000 0.613 143 A CB -0.650 18.353 19.000 0.005 0.000 0.829 143 A HN 0.358 nan 8.150 nan 0.000 0.442 144 I N -0.044 120.527 120.570 0.002 0.000 2.185 144 I HA -0.374 3.796 4.170 0.000 0.000 0.246 144 I C 2.943 179.060 176.117 -0.001 0.000 1.088 144 I CA 1.320 62.620 61.300 0.001 0.000 1.347 144 I CB -0.382 37.618 38.000 -0.000 0.000 1.041 144 I HN 0.395 nan 8.210 nan 0.000 0.415 145 A N 0.052 122.871 122.820 -0.001 0.000 1.873 145 A HA -0.235 4.085 4.320 0.000 0.000 0.215 145 A C 2.256 179.838 177.584 -0.002 0.000 1.186 145 A CA 1.434 53.470 52.037 -0.003 0.000 0.616 145 A CB -0.599 18.399 19.000 -0.003 0.000 0.823 145 A HN 0.457 nan 8.150 nan 0.000 0.442 146 Q N -0.407 119.393 119.800 -0.000 0.000 2.030 146 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 146 Q C 2.183 178.183 176.000 0.000 0.000 0.986 146 Q CA 1.905 57.708 55.803 -0.000 0.000 0.843 146 Q CB -0.453 28.285 28.738 0.001 0.000 0.904 146 Q HN 0.488 nan 8.270 nan 0.000 0.420 147 V N 0.485 120.401 119.914 0.002 0.000 2.287 147 V HA -0.236 3.884 4.120 0.000 0.000 0.248 147 V C 2.257 178.352 176.094 0.002 0.000 1.053 147 V CA 2.025 64.327 62.300 0.003 0.000 1.027 147 V CB -1.290 30.537 31.823 0.006 0.000 0.646 147 V HN 0.571 nan 8.190 nan 0.000 0.447 148 G N -0.441 108.359 108.800 0.000 0.000 2.442 148 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 148 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 148 G C 1.675 176.573 174.900 -0.003 0.000 1.141 148 G CA 1.585 46.683 45.100 -0.002 0.000 0.763 148 G HN 0.491 nan 8.290 nan 0.000 0.554 149 T N 1.432 115.984 114.554 -0.003 0.000 2.746 149 T HA -0.043 4.307 4.350 0.000 0.000 0.267 149 T C 2.382 177.080 174.700 -0.004 0.000 1.039 149 T CA 1.010 63.108 62.100 -0.004 0.000 1.142 149 T CB -0.155 68.711 68.868 -0.004 0.000 0.866 149 T HN 0.277 nan 8.240 nan 0.000 0.444 150 I N 1.368 121.937 120.570 -0.003 0.000 2.286 150 I HA -0.154 4.016 4.170 0.000 0.000 0.248 150 I C 2.569 178.685 176.117 -0.002 0.000 1.115 150 I CA 0.942 62.240 61.300 -0.004 0.000 1.392 150 I CB -0.398 37.599 38.000 -0.003 0.000 1.065 150 I HN 0.196 nan 8.210 nan 0.000 0.418 151 S N 0.939 116.640 115.700 0.002 0.000 2.387 151 S HA -0.008 4.463 4.470 0.000 0.000 0.226 151 S C 1.953 176.556 174.600 0.005 0.000 1.026 151 S CA 1.044 59.247 58.200 0.006 0.000 0.972 151 S CB -0.202 63.005 63.200 0.012 0.000 0.814 151 S HN 0.513 nan 8.310 nan 0.000 0.477 152 A N 1.285 124.106 122.820 0.001 0.000 2.291 152 A HA 0.288 4.608 4.320 0.000 0.000 0.220 152 A C 0.741 178.324 177.584 -0.002 0.000 1.262 152 A CA 0.137 52.174 52.037 -0.001 0.000 0.867 152 A CB -0.793 18.205 19.000 -0.004 0.000 0.888 152 A HN 0.485 nan 8.150 nan 0.000 0.487 153 N N -0.994 117.704 118.700 -0.003 0.000 2.780 153 N HA -0.211 4.529 4.740 0.000 0.000 0.247 153 N C 0.124 175.630 175.510 -0.007 0.000 1.076 153 N CA 1.056 54.103 53.050 -0.006 0.000 0.688 153 N CB -1.910 36.574 38.487 -0.005 0.000 0.957 153 N HN 0.488 nan 8.380 nan 0.000 0.551 154 S N -1.519 114.177 115.700 -0.007 0.000 3.593 154 S HA -0.210 4.260 4.470 0.000 0.000 0.301 154 S C -0.475 174.121 174.600 -0.006 0.000 1.209 154 S CA 0.714 58.910 58.200 -0.007 0.000 0.878 154 S CB -1.077 62.118 63.200 -0.009 0.000 1.000 154 S HN 0.723 nan 8.310 nan 0.000 0.578 155 D N 1.328 121.725 120.400 -0.006 0.000 2.479 155 D HA 0.280 4.920 4.640 0.000 0.000 0.218 155 D C 1.102 177.399 176.300 -0.006 0.000 1.131 155 D CA -0.357 53.640 54.000 -0.005 0.000 0.916 155 D CB 0.454 41.251 40.800 -0.005 0.000 1.022 155 D HN 0.449 nan 8.370 nan 0.000 0.515 156 E N 1.006 121.203 120.200 -0.005 0.000 2.219 156 E HA -0.172 4.178 4.350 0.000 0.000 0.198 156 E C 1.352 177.949 176.600 -0.006 0.000 0.998 156 E CA 1.148 57.545 56.400 -0.005 0.000 0.818 156 E CB 0.310 30.008 29.700 -0.004 0.000 0.741 156 E HN 0.471 nan 8.360 nan 0.000 0.477 157 T N 0.686 115.236 114.554 -0.006 0.000 2.622 157 T HA -0.162 4.188 4.350 0.000 0.000 0.266 157 T C 2.111 176.806 174.700 -0.008 0.000 1.047 157 T CA 1.474 63.570 62.100 -0.007 0.000 1.159 157 T CB -0.309 68.555 68.868 -0.006 0.000 0.863 157 T HN 0.007 nan 8.240 nan 0.000 0.422 158 V N 1.510 121.419 119.914 -0.008 0.000 2.287 158 V HA -0.156 3.964 4.120 0.000 0.000 0.248 158 V C 2.890 178.978 176.094 -0.011 0.000 1.053 158 V CA 2.044 64.338 62.300 -0.011 0.000 1.027 158 V CB -1.543 30.274 31.823 -0.010 0.000 0.646 158 V HN 0.625 nan 8.190 nan 0.000 0.447 159 G N -0.391 108.404 108.800 -0.008 0.000 2.476 159 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 159 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 159 G C 1.644 176.539 174.900 -0.008 0.000 1.164 159 G CA 1.276 46.372 45.100 -0.008 0.000 0.768 159 G HN 0.513 nan 8.290 nan 0.000 0.560 160 K N -0.024 120.372 120.400 -0.007 0.000 2.002 160 K HA 0.004 4.325 4.320 0.000 0.000 0.209 160 K C 2.587 179.182 176.600 -0.009 0.000 1.048 160 K CA 1.039 57.322 56.287 -0.007 0.000 0.930 160 K CB -0.344 32.152 32.500 -0.006 0.000 0.714 160 K HN 0.333 nan 8.250 nan 0.000 0.438 161 L N 1.032 122.249 121.223 -0.011 0.000 1.990 161 L HA -0.264 4.076 4.340 0.000 0.000 0.213 161 L C 2.524 179.385 176.870 -0.016 0.000 1.072 161 L CA 1.589 56.421 54.840 -0.013 0.000 0.755 161 L CB -0.423 41.627 42.059 -0.015 0.000 0.889 161 L HN 0.300 nan 8.230 nan 0.000 0.432 162 I N -0.540 120.019 120.570 -0.018 0.000 2.264 162 I HA -0.321 3.849 4.170 0.000 0.000 0.248 162 I C 2.718 178.826 176.117 -0.015 0.000 1.111 162 I CA 1.218 62.505 61.300 -0.021 0.000 1.382 162 I CB -0.476 37.510 38.000 -0.022 0.000 1.060 162 I HN 0.265 nan 8.210 nan 0.000 0.418 163 A N 0.468 123.281 122.820 -0.011 0.000 1.930 163 A HA -0.191 4.129 4.320 0.000 0.000 0.217 163 A C 2.193 179.772 177.584 -0.008 0.000 1.175 163 A CA 1.468 53.500 52.037 -0.008 0.000 0.627 163 A CB -0.468 18.529 19.000 -0.006 0.000 0.815 163 A HN 0.455 nan 8.150 nan 0.000 0.443 164 E N -0.066 120.129 120.200 -0.009 0.000 2.072 164 E HA -0.072 4.278 4.350 0.000 0.000 0.191 164 E C 2.332 178.926 176.600 -0.009 0.000 0.985 164 E CA 0.847 57.242 56.400 -0.008 0.000 0.801 164 E CB -0.302 29.393 29.700 -0.008 0.000 0.750 164 E HN 0.603 nan 8.360 nan 0.000 0.452 165 A N 1.524 124.337 122.820 -0.012 0.000 1.877 165 A HA -0.188 4.132 4.320 0.000 0.000 0.216 165 A C 2.202 179.779 177.584 -0.012 0.000 1.186 165 A CA 1.476 53.505 52.037 -0.014 0.000 0.620 165 A CB -0.487 18.501 19.000 -0.020 0.000 0.822 165 A HN 0.132 nan 8.150 nan 0.000 0.443 166 M N -1.021 118.572 119.600 -0.011 0.000 2.296 166 M HA -0.122 4.358 4.480 0.000 0.000 0.265 166 M C 1.731 178.028 176.300 -0.005 0.000 1.064 166 M CA 1.697 56.992 55.300 -0.008 0.000 1.109 166 M CB -0.478 32.117 32.600 -0.007 0.000 1.396 166 M HN 0.480 nan 8.290 nan 0.000 0.430 167 D N 0.655 121.051 120.400 -0.005 0.000 2.183 167 D HA -0.116 4.524 4.640 0.000 0.000 0.203 167 D C 1.989 178.286 176.300 -0.004 0.000 0.969 167 D CA 1.086 55.084 54.000 -0.004 0.000 0.842 167 D CB 0.286 41.084 40.800 -0.004 0.000 0.957 167 D HN 0.027 nan 8.370 nan 0.000 0.484 168 K N -0.164 120.233 120.400 -0.005 0.000 2.031 168 K HA -0.009 4.311 4.320 0.000 0.000 0.205 168 K C 1.860 178.457 176.600 -0.004 0.000 1.049 168 K CA 1.213 57.498 56.287 -0.005 0.000 0.939 168 K CB -0.223 32.274 32.500 -0.006 0.000 0.717 168 K HN 0.299 nan 8.250 nan 0.000 0.438 169 V N -3.071 116.840 119.914 -0.004 0.000 3.427 169 V HA 0.434 4.554 4.120 0.000 0.000 0.305 169 V C 0.459 176.552 176.094 -0.001 0.000 1.412 169 V CA 0.085 62.383 62.300 -0.003 0.000 1.086 169 V CB -0.221 31.600 31.823 -0.003 0.000 0.964 169 V HN 0.346 nan 8.190 nan 0.000 0.439 170 G N 2.079 110.878 108.800 -0.002 0.000 2.690 170 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 170 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 170 G C 0.048 174.947 174.900 -0.000 0.000 1.277 170 G CA -0.144 44.956 45.100 -0.000 0.000 0.799 170 G HN 0.631 nan 8.290 nan 0.000 0.613 171 K N -0.169 120.232 120.400 0.001 0.000 2.525 171 K HA 0.119 4.439 4.320 0.000 0.000 0.192 171 K C 0.546 177.149 176.600 0.005 0.000 1.029 171 K CA 1.078 57.366 56.287 0.002 0.000 1.029 171 K CB 0.533 33.036 32.500 0.004 0.000 0.814 171 K HN 0.428 nan 8.250 nan 0.000 0.503 172 E N 1.221 121.424 120.200 0.006 0.000 2.660 172 E HA 0.122 4.472 4.350 0.000 0.000 0.216 172 E C 0.349 176.953 176.600 0.008 0.000 0.986 172 E CA -0.087 56.318 56.400 0.009 0.000 1.037 172 E CB 1.215 30.921 29.700 0.011 0.000 1.041 172 E HN 0.365 nan 8.360 nan 0.000 0.480 173 G N 0.576 109.378 108.800 0.004 0.000 2.477 173 G HA2 0.369 4.329 3.960 0.000 0.000 0.304 173 G HA3 0.369 4.329 3.960 0.000 0.000 0.304 173 G C 0.086 174.986 174.900 0.000 0.000 1.175 173 G CA -0.449 44.653 45.100 0.003 0.000 0.907 173 G HN -0.057 nan 8.290 nan 0.000 0.509 174 V N 1.070 120.985 119.914 0.002 0.000 2.572 174 V HA 0.268 4.388 4.120 0.000 0.000 0.291 174 V C 0.263 176.350 176.094 -0.011 0.000 1.039 174 V CA 0.402 62.700 62.300 -0.002 0.000 1.055 174 V CB 0.326 32.153 31.823 0.006 0.000 0.969 174 V HN 0.425 nan 8.190 nan 0.000 0.482 175 I N 4.105 124.661 120.570 -0.023 0.000 2.569 175 I HA 0.489 4.659 4.170 0.000 0.000 0.290 175 I C -0.188 175.902 176.117 -0.044 0.000 1.088 175 I CA -0.216 61.064 61.300 -0.033 0.000 1.047 175 I CB 2.456 40.430 38.000 -0.042 0.000 1.237 175 I HN 0.537 nan 8.210 nan 0.000 0.421 176 T N 4.671 119.203 114.554 -0.037 0.000 2.916 176 T HA 0.643 4.993 4.350 0.000 0.000 0.292 176 T C -0.611 174.067 174.700 -0.037 0.000 1.055 176 T CA -0.664 61.413 62.100 -0.038 0.000 1.009 176 T CB 2.578 71.431 68.868 -0.025 0.000 1.118 176 T HN 0.454 nan 8.240 nan 0.000 0.497 177 V N -0.440 119.452 119.914 -0.037 0.000 2.680 177 V HA 0.881 5.001 4.120 0.000 0.000 0.309 177 V C -1.021 175.062 176.094 -0.019 0.000 1.052 177 V CA -0.764 61.518 62.300 -0.030 0.000 0.908 177 V CB 1.802 33.603 31.823 -0.037 0.000 1.001 177 V HN 0.960 nan 8.190 nan 0.000 0.431 178 E N 1.711 121.901 120.200 -0.016 0.000 2.429 178 E HA 0.411 4.761 4.350 0.000 0.000 0.276 178 E C -1.656 174.939 176.600 -0.010 0.000 0.953 178 E CA -1.041 55.353 56.400 -0.011 0.000 0.787 178 E CB 1.789 31.482 29.700 -0.011 0.000 1.307 178 E HN 0.789 nan 8.360 nan 0.000 0.458 179 D N 1.004 121.400 120.400 -0.007 0.000 2.443 179 D HA 0.159 4.799 4.640 0.000 0.000 0.239 179 D C 0.247 176.543 176.300 -0.007 0.000 1.136 179 D CA 0.384 54.381 54.000 -0.006 0.000 0.879 179 D CB 0.921 41.718 40.800 -0.005 0.000 1.195 179 D HN 0.501 nan 8.370 nan 0.000 0.443 180 G N -0.408 108.388 108.800 -0.007 0.000 2.588 180 G HA2 0.269 4.229 3.960 0.000 0.000 0.281 180 G HA3 0.269 4.229 3.960 0.000 0.000 0.281 180 G C 1.021 175.917 174.900 -0.007 0.000 1.236 180 G CA -0.211 44.885 45.100 -0.007 0.000 0.969 180 G HN 0.445 nan 8.290 nan 0.000 0.504 181 T N -3.358 111.192 114.554 -0.007 0.000 3.113 181 T HA 0.424 4.774 4.350 0.000 0.000 0.256 181 T C 1.031 175.728 174.700 -0.006 0.000 1.131 181 T CA 0.727 62.823 62.100 -0.007 0.000 1.074 181 T CB -0.082 68.781 68.868 -0.007 0.000 0.944 181 T HN 2.098 nan 8.240 nan 0.000 0.516 182 G N 1.593 110.390 108.800 -0.005 0.000 3.160 182 G HA2 0.316 4.276 3.960 0.000 0.000 0.573 182 G HA3 0.316 4.276 3.960 0.000 0.000 0.573 182 G C -0.752 174.145 174.900 -0.005 0.000 1.286 182 G CA -0.698 44.399 45.100 -0.005 0.000 1.151 182 G HN 0.751 nan 8.290 nan 0.000 0.555 183 L N 1.042 122.262 121.223 -0.004 0.000 1.712 183 L HA -0.172 4.168 4.340 0.000 0.000 0.402 183 L C 0.288 177.155 176.870 -0.005 0.000 1.004 183 L CA 2.325 57.162 54.840 -0.004 0.000 1.208 183 L CB -0.563 41.494 42.059 -0.004 0.000 0.528 183 L HN 1.946 nan 8.230 nan 0.000 0.369 184 Q N 2.316 122.113 119.800 -0.005 0.000 3.062 184 Q HA -0.077 4.263 4.340 0.000 0.000 0.085 184 Q C -0.547 175.449 176.000 -0.006 0.000 1.615 184 Q CA 0.868 56.667 55.803 -0.005 0.000 0.328 184 Q CB -0.132 28.603 28.738 -0.005 0.000 0.592 184 Q HN 0.689 nan 8.270 nan 0.000 0.321 185 D N 2.501 122.896 120.400 -0.007 0.000 2.371 185 D HA 0.297 4.937 4.640 0.000 0.000 0.242 185 D C 0.000 176.295 176.300 -0.008 0.000 1.218 185 D CA 0.204 54.199 54.000 -0.008 0.000 0.945 185 D CB 0.693 41.488 40.800 -0.009 0.000 1.137 185 D HN 0.365 nan 8.370 nan 0.000 0.464 186 E N -0.307 119.887 120.200 -0.009 0.000 2.321 186 E HA 0.409 4.759 4.350 0.000 0.000 0.278 186 E C -1.308 175.286 176.600 -0.010 0.000 0.902 186 E CA -0.765 55.630 56.400 -0.009 0.000 0.758 186 E CB 2.329 32.024 29.700 -0.008 0.000 1.213 186 E HN 0.072 nan 8.360 nan 0.000 0.426 187 L N 3.173 124.390 121.223 -0.009 0.000 2.343 187 L HA 0.536 4.876 4.340 0.000 0.000 0.278 187 L C -1.675 175.190 176.870 -0.009 0.000 0.996 187 L CA -0.156 54.678 54.840 -0.010 0.000 0.831 187 L CB 1.126 43.179 42.059 -0.010 0.000 1.232 187 L HN 0.426 nan 8.230 nan 0.000 0.413 188 D N 4.248 124.643 120.400 -0.009 0.000 2.671 188 D HA 0.497 5.137 4.640 0.000 0.000 0.232 188 D C -1.094 175.201 176.300 -0.007 0.000 1.114 188 D CA -0.263 53.732 54.000 -0.008 0.000 0.858 188 D CB 2.790 43.585 40.800 -0.008 0.000 1.544 188 D HN 0.260 nan 8.370 nan 0.000 0.471 189 V N 1.281 121.191 119.914 -0.006 0.000 2.384 189 V HA 0.498 4.618 4.120 0.000 0.000 0.287 189 V C 0.484 176.576 176.094 -0.003 0.000 1.020 189 V CA -0.666 61.631 62.300 -0.004 0.000 0.850 189 V CB 1.385 33.206 31.823 -0.004 0.000 0.987 189 V HN 0.504 nan 8.190 nan 0.000 0.436 190 V N 1.369 121.282 119.914 -0.002 0.000 3.164 190 V HA 0.717 4.837 4.120 0.000 0.000 0.313 190 V C -0.359 175.737 176.094 0.003 0.000 1.188 190 V CA -1.050 61.250 62.300 -0.001 0.000 1.058 190 V CB 2.134 33.955 31.823 -0.002 0.000 1.110 190 V HN 0.638 nan 8.190 nan 0.000 0.453 191 E N 1.278 121.480 120.200 0.004 0.000 2.299 191 E HA 0.629 4.979 4.350 0.000 0.000 0.272 191 E C 0.180 176.788 176.600 0.013 0.000 1.043 191 E CA 0.788 57.193 56.400 0.008 0.000 0.895 191 E CB 0.843 30.547 29.700 0.007 0.000 1.011 191 E HN 1.173 nan 8.360 nan 0.000 0.432 192 G N 1.386 110.196 108.800 0.018 0.000 2.600 192 G HA2 0.632 4.592 3.960 0.000 0.000 0.293 192 G HA3 0.632 4.592 3.960 0.000 0.000 0.293 192 G C -1.191 173.734 174.900 0.041 0.000 1.408 192 G CA -0.591 44.526 45.100 0.029 0.000 0.782 192 G HN 0.406 nan 8.290 nan 0.000 0.482 193 M N -0.536 119.103 119.600 0.064 0.000 2.833 193 M HA 0.623 5.103 4.480 0.000 0.000 0.270 193 M C -2.309 174.068 176.300 0.128 0.000 1.209 193 M CA -0.692 54.664 55.300 0.094 0.000 0.826 193 M CB 2.500 35.166 32.600 0.110 0.000 1.657 193 M HN 0.750 nan 8.290 nan 0.000 0.492 194 Q N 2.552 122.446 119.800 0.158 0.000 2.295 194 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 194 Q C -2.268 173.862 176.000 0.217 0.000 1.010 194 Q CA -0.658 55.214 55.803 0.115 0.000 0.856 194 Q CB 1.940 30.692 28.738 0.023 0.000 1.349 194 Q HN 0.569 nan 8.270 nan 0.000 0.412 195 F N -0.158 119.794 119.950 0.004 0.000 2.620 195 F HA 0.579 5.106 4.527 0.000 0.000 0.320 195 F C -0.499 175.304 175.800 0.005 0.000 1.069 195 F CA -1.315 56.689 58.000 0.007 0.000 0.953 195 F CB 1.048 40.054 39.000 0.009 0.000 1.322 195 F HN 0.297 nan 8.300 nan 0.000 0.479 196 D N 2.726 123.225 120.400 0.165 0.000 2.619 196 D HA 0.215 4.855 4.640 0.000 0.000 0.224 196 D C -0.361 175.976 176.300 0.062 0.000 1.133 196 D CA 0.237 54.267 54.000 0.051 0.000 1.017 196 D CB -0.045 40.797 40.800 0.070 0.000 1.077 196 D HN 0.288 nan 8.370 nan 0.000 0.503 197 R N 0.454 120.921 120.500 -0.054 0.000 2.510 197 R HA 0.436 4.777 4.340 0.000 0.000 0.287 197 R C 0.258 176.466 176.300 -0.152 0.000 1.084 197 R CA -0.679 55.415 56.100 -0.011 0.000 0.934 197 R CB 1.912 32.338 30.300 0.211 0.000 1.201 197 R HN 0.236 nan 8.270 nan 0.000 0.431 198 G N 1.298 110.004 108.800 -0.157 0.000 2.537 198 G HA2 0.381 4.341 3.960 0.000 0.000 0.297 198 G HA3 0.381 4.341 3.960 0.000 0.000 0.297 198 G C -0.512 174.286 174.900 -0.170 0.000 1.310 198 G CA -0.468 44.453 45.100 -0.298 0.000 1.027 198 G HN 0.442 nan 8.290 nan 0.000 0.505 199 Y N -1.329 119.002 120.300 0.051 0.000 2.578 199 Y HA 0.269 4.819 4.550 0.000 0.000 0.339 199 Y C 1.175 177.185 175.900 0.182 0.000 1.231 199 Y CA -1.152 57.033 58.100 0.141 0.000 1.461 199 Y CB 0.321 38.912 38.460 0.219 0.000 1.323 199 Y HN 0.181 nan 8.280 nan 0.000 0.590 200 L N 2.400 123.925 121.223 0.504 0.000 2.650 200 L HA 0.074 4.414 4.340 0.000 0.000 0.235 200 L C 0.285 177.362 176.870 0.345 0.000 1.149 200 L CA 0.977 56.046 54.840 0.382 0.000 0.887 200 L CB -0.721 41.549 42.059 0.352 0.000 1.021 200 L HN 0.910 nan 8.230 nan 0.000 0.441 201 S N -3.283 112.657 115.700 0.399 0.000 2.751 201 S HA 0.229 4.699 4.470 0.000 0.000 0.289 201 S C -2.901 171.542 174.600 -0.262 0.000 0.965 201 S CA -1.165 57.081 58.200 0.077 0.000 0.855 201 S CB 0.814 63.977 63.200 -0.062 0.000 1.068 201 S HN -0.247 nan 8.310 nan 0.000 0.462 202 P HA 0.396 nan 4.420 nan 0.000 0.330 202 P C 0.356 177.317 177.300 -0.565 0.000 1.377 202 P CA 0.671 63.290 63.100 -0.803 0.000 0.793 202 P CB -0.112 31.144 31.700 -0.740 0.000 1.813 203 Y N -4.917 115.185 120.300 -0.329 0.000 2.818 203 Y HA -0.302 4.248 4.550 0.000 0.000 0.487 203 Y C 1.896 177.692 175.900 -0.172 0.000 1.146 203 Y CA 1.472 59.412 58.100 -0.266 0.000 2.839 203 Y CB -2.997 35.247 38.460 -0.360 0.000 0.893 203 Y HN 0.096 nan 8.280 nan 0.000 0.545 204 F N 0.395 120.336 119.950 -0.015 0.000 2.216 204 F HA -0.032 4.495 4.527 0.000 0.000 0.300 204 F C 1.542 177.303 175.800 -0.064 0.000 1.085 204 F CA 0.603 58.588 58.000 -0.026 0.000 1.326 204 F CB -0.637 38.349 39.000 -0.024 0.000 1.027 204 F HN -0.017 nan 8.300 nan 0.000 0.497 205 I N 2.535 123.108 120.570 0.005 0.000 2.845 205 I HA -0.218 3.952 4.170 0.000 0.000 0.290 205 I C 0.543 176.669 176.117 0.016 0.000 1.202 205 I CA 0.568 61.846 61.300 -0.037 0.000 1.406 205 I CB -0.056 37.850 38.000 -0.156 0.000 1.383 205 I HN 0.226 nan 8.210 nan 0.000 0.549 206 N N 5.470 124.192 118.700 0.038 0.000 2.200 206 N HA 0.105 4.845 4.740 0.000 0.000 0.224 206 N C -0.227 175.298 175.510 0.025 0.000 1.179 206 N CA -0.274 52.797 53.050 0.036 0.000 0.877 206 N CB 0.544 39.058 38.487 0.045 0.000 1.072 206 N HN 0.402 nan 8.380 nan 0.000 0.519 207 K N 1.049 121.463 120.400 0.022 0.000 2.992 207 K HA 0.205 4.525 4.320 0.000 0.000 0.178 207 K C -2.205 174.404 176.600 0.016 0.000 1.122 207 K CA -1.271 55.029 56.287 0.020 0.000 0.926 207 K CB 2.234 34.750 32.500 0.027 0.000 1.121 207 K HN -0.025 nan 8.250 nan 0.000 0.610 208 P HA -0.216 nan 4.420 nan 0.000 0.217 208 P C 0.506 177.807 177.300 0.002 0.000 1.148 208 P CA 1.481 64.578 63.100 -0.005 0.000 0.828 208 P CB 0.484 32.178 31.700 -0.009 0.000 0.783 209 E N -0.139 120.065 120.200 0.008 0.000 2.130 209 E HA -0.123 4.227 4.350 0.000 0.000 0.196 209 E C 1.693 178.301 176.600 0.014 0.000 0.998 209 E CA 1.950 58.355 56.400 0.009 0.000 0.806 209 E CB -1.299 28.408 29.700 0.011 0.000 0.738 209 E HN 0.328 nan 8.360 nan 0.000 0.459 210 T N -1.336 113.232 114.554 0.022 0.000 3.054 210 T HA 0.301 4.651 4.350 0.000 0.000 0.255 210 T C 1.046 175.771 174.700 0.042 0.000 1.035 210 T CA 0.191 62.310 62.100 0.032 0.000 0.941 210 T CB 0.677 69.570 68.868 0.041 0.000 1.026 210 T HN 0.344 nan 8.240 nan 0.000 0.533 211 G N 1.895 110.718 108.800 0.038 0.000 2.338 211 G HA2 0.026 3.986 3.960 0.000 0.000 0.296 211 G HA3 0.026 3.986 3.960 0.000 0.000 0.296 211 G C 0.061 175.040 174.900 0.132 0.000 1.040 211 G CA 0.114 45.249 45.100 0.058 0.000 1.004 211 G HN 0.927 nan 8.290 nan 0.000 0.509 212 A N -1.244 121.637 122.820 0.102 0.000 2.479 212 A HA 0.917 5.237 4.320 0.000 0.000 0.296 212 A C -0.283 177.367 177.584 0.110 0.000 1.121 212 A CA -0.393 51.727 52.037 0.138 0.000 0.743 212 A CB 2.139 21.191 19.000 0.088 0.000 1.323 212 A HN 1.215 nan 8.150 nan 0.000 0.415 213 V N 1.060 121.057 119.914 0.137 0.000 2.398 213 V HA 0.517 4.637 4.120 0.000 0.000 0.286 213 V C -0.089 176.039 176.094 0.057 0.000 1.026 213 V CA -0.324 62.036 62.300 0.100 0.000 0.868 213 V CB 1.262 33.163 31.823 0.131 0.000 0.982 213 V HN 0.910 nan 8.190 nan 0.000 0.443 214 E N 4.771 124.994 120.200 0.037 0.000 2.220 214 E HA 0.572 4.922 4.350 0.000 0.000 0.256 214 E C -1.602 175.003 176.600 0.009 0.000 0.881 214 E CA -0.523 55.889 56.400 0.019 0.000 0.766 214 E CB 1.374 31.085 29.700 0.018 0.000 1.187 214 E HN 0.629 nan 8.360 nan 0.000 0.419 215 L N 3.375 124.598 121.223 -0.002 0.000 2.334 215 L HA 0.506 4.846 4.340 0.000 0.000 0.276 215 L C -0.192 176.666 176.870 -0.019 0.000 1.014 215 L CA -0.796 54.038 54.840 -0.010 0.000 0.815 215 L CB 1.796 43.845 42.059 -0.016 0.000 1.268 215 L HN 0.477 nan 8.230 nan 0.000 0.428 216 E N 1.340 121.524 120.200 -0.027 0.000 2.145 216 E HA 0.310 4.660 4.350 0.000 0.000 0.270 216 E C -0.483 176.078 176.600 -0.066 0.000 0.906 216 E CA -0.521 55.856 56.400 -0.038 0.000 0.761 216 E CB 1.593 31.276 29.700 -0.030 0.000 1.116 216 E HN 0.618 nan 8.360 nan 0.000 0.408 217 S N 1.914 117.566 115.700 -0.081 0.000 3.711 217 S HA -0.121 4.349 4.470 0.000 0.000 0.374 217 S C -2.173 172.307 174.600 -0.200 0.000 0.969 217 S CA 0.323 58.443 58.200 -0.134 0.000 1.198 217 S CB -1.386 61.731 63.200 -0.137 0.000 0.903 217 S HN 0.509 nan 8.310 nan 0.000 0.493 218 P HA 0.559 nan 4.420 nan 0.000 0.282 218 P C -0.060 177.161 177.300 -0.131 0.000 1.259 218 P CA -0.642 62.384 63.100 -0.123 0.000 0.826 218 P CB 0.595 32.275 31.700 -0.034 0.000 1.064 219 F N 0.734 120.683 119.950 -0.001 0.000 2.370 219 F HA 0.434 4.961 4.527 0.000 0.000 0.319 219 F C 0.927 176.727 175.800 0.001 0.000 1.129 219 F CA -0.247 57.754 58.000 0.000 0.000 1.109 219 F CB 0.548 39.548 39.000 -0.001 0.000 1.262 219 F HN 0.071 nan 8.300 nan 0.000 0.534 220 I N 3.355 124.069 120.570 0.239 0.000 2.500 220 I HA 0.215 4.385 4.170 0.000 0.000 0.286 220 I C -1.480 174.687 176.117 0.083 0.000 1.063 220 I CA -0.849 60.526 61.300 0.125 0.000 1.062 220 I CB 1.874 39.932 38.000 0.096 0.000 1.223 220 I HN 0.217 nan 8.210 nan 0.000 0.435 221 L N 8.264 129.520 121.223 0.055 0.000 2.257 221 L HA 0.531 4.871 4.340 0.000 0.000 0.290 221 L C -1.114 175.768 176.870 0.020 0.000 1.044 221 L CA 0.036 54.890 54.840 0.023 0.000 0.810 221 L CB 0.800 42.865 42.059 0.010 0.000 1.193 221 L HN 0.455 nan 8.230 nan 0.000 0.425 222 L N 6.365 127.593 121.223 0.008 0.000 2.276 222 L HA 0.755 5.095 4.340 0.000 0.000 0.286 222 L C -0.045 176.822 176.870 -0.005 0.000 1.024 222 L CA -0.456 54.383 54.840 -0.002 0.000 0.826 222 L CB 1.280 43.331 42.059 -0.013 0.000 1.211 222 L HN 0.814 nan 8.230 nan 0.000 0.422 223 A N 1.768 124.588 122.820 0.000 0.000 2.340 223 A HA 0.334 4.654 4.320 0.000 0.000 0.297 223 A C -0.393 177.192 177.584 0.003 0.000 1.195 223 A CA -0.538 51.500 52.037 0.002 0.000 0.769 223 A CB 0.845 19.850 19.000 0.008 0.000 1.163 223 A HN 0.703 nan 8.150 nan 0.000 0.472 224 D N 2.611 123.010 120.400 -0.002 0.000 2.934 224 D HA 0.264 4.904 4.640 0.000 0.000 0.237 224 D C 0.272 176.577 176.300 0.008 0.000 1.158 224 D CA 0.490 54.489 54.000 -0.001 0.000 0.971 224 D CB -0.560 40.235 40.800 -0.008 0.000 1.123 224 D HN 0.627 nan 8.370 nan 0.000 0.467 225 K N -1.192 119.216 120.400 0.015 0.000 2.672 225 K HA 0.379 4.699 4.320 0.000 0.000 0.295 225 K C -1.159 175.457 176.600 0.027 0.000 1.042 225 K CA -1.200 55.099 56.287 0.019 0.000 0.869 225 K CB 0.901 33.410 32.500 0.015 0.000 1.541 225 K HN -0.214 nan 8.250 nan 0.000 0.396 226 K N 1.131 121.548 120.400 0.029 0.000 2.156 226 K HA 0.432 4.752 4.320 0.000 0.000 0.271 226 K C -0.620 175.999 176.600 0.032 0.000 0.995 226 K CA -0.590 55.718 56.287 0.035 0.000 0.890 226 K CB 1.128 33.649 32.500 0.035 0.000 1.073 226 K HN 0.386 nan 8.250 nan 0.000 0.454 227 I N 2.401 122.994 120.570 0.038 0.000 2.307 227 I HA 0.059 4.229 4.170 0.000 0.000 0.289 227 I C 0.560 176.699 176.117 0.037 0.000 1.021 227 I CA -0.002 61.320 61.300 0.035 0.000 1.224 227 I CB 1.564 39.588 38.000 0.040 0.000 1.376 227 I HN 0.689 nan 8.210 nan 0.000 0.470 228 S N 3.621 119.339 115.700 0.029 0.000 2.620 228 S HA 0.070 4.540 4.470 0.000 0.000 0.234 228 S C 0.867 175.481 174.600 0.023 0.000 1.064 228 S CA 0.117 58.333 58.200 0.026 0.000 0.920 228 S CB 0.118 63.331 63.200 0.022 0.000 0.826 228 S HN 0.635 nan 8.310 nan 0.000 0.557 229 N N 2.034 120.746 118.700 0.019 0.000 2.437 229 N HA 0.218 4.958 4.740 0.000 0.000 0.243 229 N C 0.221 175.742 175.510 0.017 0.000 1.041 229 N CA -0.028 53.031 53.050 0.016 0.000 0.940 229 N CB 0.596 39.090 38.487 0.012 0.000 1.133 229 N HN 0.274 nan 8.380 nan 0.000 0.506 230 I N 3.274 123.856 120.570 0.019 0.000 3.164 230 I HA -0.163 4.007 4.170 0.000 0.000 0.278 230 I C 1.934 178.060 176.117 0.015 0.000 1.320 230 I CA 0.493 61.806 61.300 0.022 0.000 1.422 230 I CB 0.114 38.129 38.000 0.026 0.000 1.066 230 I HN 0.443 nan 8.210 nan 0.000 0.503 231 R N 0.935 121.442 120.500 0.011 0.000 2.081 231 R HA -0.178 4.162 4.340 0.000 0.000 0.235 231 R C 1.998 178.301 176.300 0.005 0.000 1.131 231 R CA 1.612 57.716 56.100 0.007 0.000 0.960 231 R CB -0.215 30.088 30.300 0.005 0.000 0.856 231 R HN 0.417 nan 8.270 nan 0.000 0.436 232 E N -0.567 119.637 120.200 0.006 0.000 2.147 232 E HA -0.273 4.077 4.350 0.000 0.000 0.199 232 E C 1.778 178.379 176.600 0.001 0.000 1.005 232 E CA 1.445 57.847 56.400 0.003 0.000 0.810 232 E CB -0.066 29.638 29.700 0.006 0.000 0.736 232 E HN 0.301 nan 8.360 nan 0.000 0.460 233 M N 0.012 119.615 119.600 0.005 0.000 2.156 233 M HA -0.081 4.399 4.480 0.000 0.000 0.264 233 M C 2.406 178.704 176.300 -0.002 0.000 1.067 233 M CA 0.984 56.285 55.300 0.003 0.000 1.131 233 M CB -0.923 31.685 32.600 0.013 0.000 1.368 233 M HN 0.162 nan 8.290 nan 0.000 0.416 234 L N 0.491 121.715 121.223 0.001 0.000 2.077 234 L HA -0.304 4.036 4.340 0.000 0.000 0.231 234 L C -0.218 176.648 176.870 -0.008 0.000 1.100 234 L CA 2.294 57.133 54.840 -0.001 0.000 0.819 234 L CB -2.834 39.226 42.059 0.000 0.000 0.913 234 L HN 0.202 nan 8.230 nan 0.000 0.446 235 P HA -0.147 nan 4.420 nan 0.000 0.216 235 P C 1.776 179.057 177.300 -0.032 0.000 1.153 235 P CA 1.813 64.901 63.100 -0.020 0.000 0.858 235 P CB -0.049 31.639 31.700 -0.020 0.000 0.789 236 V N 0.199 120.091 119.914 -0.037 0.000 2.323 236 V HA -0.172 3.948 4.120 0.000 0.000 0.244 236 V C 2.915 178.977 176.094 -0.052 0.000 1.041 236 V CA 1.307 63.571 62.300 -0.060 0.000 1.025 236 V CB -1.365 30.423 31.823 -0.059 0.000 0.656 236 V HN -0.029 nan 8.190 nan 0.000 0.451 237 L N 0.109 121.318 121.223 -0.024 0.000 2.042 237 L HA -0.234 4.106 4.340 0.000 0.000 0.210 237 L C 2.672 179.540 176.870 -0.002 0.000 1.076 237 L CA 2.059 56.896 54.840 -0.005 0.000 0.749 237 L CB -0.550 41.515 42.059 0.009 0.000 0.893 237 L HN 0.453 nan 8.230 nan 0.000 0.432 238 E N 0.201 120.396 120.200 -0.008 0.000 2.110 238 E HA -0.249 4.101 4.350 0.000 0.000 0.193 238 E C 2.196 178.792 176.600 -0.008 0.000 0.988 238 E CA 1.150 57.548 56.400 -0.003 0.000 0.804 238 E CB 0.043 29.739 29.700 -0.006 0.000 0.745 238 E HN 0.486 nan 8.360 nan 0.000 0.458 239 A N 0.407 123.208 122.820 -0.031 0.000 1.898 239 A HA -0.120 4.200 4.320 0.000 0.000 0.216 239 A C 2.345 179.908 177.584 -0.035 0.000 1.181 239 A CA 1.351 53.358 52.037 -0.050 0.000 0.620 239 A CB -0.494 18.444 19.000 -0.102 0.000 0.819 239 A HN 0.220 nan 8.150 nan 0.000 0.442 240 V N -0.189 119.703 119.914 -0.035 0.000 2.667 240 V HA -0.152 3.968 4.120 0.000 0.000 0.252 240 V C 2.950 179.100 176.094 0.094 0.000 1.065 240 V CA 1.427 63.761 62.300 0.056 0.000 1.083 240 V CB -1.125 30.738 31.823 0.066 0.000 0.692 240 V HN 0.611 nan 8.190 nan 0.000 0.468 241 A N 0.052 122.902 122.820 0.050 0.000 1.851 241 A HA -0.182 4.138 4.320 0.000 0.000 0.216 241 A C 1.588 179.203 177.584 0.052 0.000 1.195 241 A CA 1.358 53.423 52.037 0.047 0.000 0.622 241 A CB -0.295 18.721 19.000 0.028 0.000 0.831 241 A HN 0.542 nan 8.150 nan 0.000 0.444 242 K N -2.793 117.634 120.400 0.046 0.000 2.136 242 K HA 0.399 4.719 4.320 0.000 0.000 0.237 242 K C 1.108 177.757 176.600 0.082 0.000 1.048 242 K CA 0.240 56.556 56.287 0.048 0.000 0.880 242 K CB 0.045 32.566 32.500 0.035 0.000 1.105 242 K HN 0.864 nan 8.250 nan 0.000 0.507 243 A N -0.104 122.765 122.820 0.082 0.000 4.287 243 A HA -0.214 4.106 4.320 0.000 0.000 0.258 243 A C 1.183 178.819 177.584 0.087 0.000 0.811 243 A CA 1.643 53.749 52.037 0.114 0.000 1.245 243 A CB -2.499 16.640 19.000 0.232 0.000 1.055 243 A HN 1.463 nan 8.150 nan 0.000 0.763 244 G N -0.657 108.190 108.800 0.078 0.000 2.393 244 G HA2 -0.234 3.726 3.960 0.000 0.000 0.299 244 G HA3 -0.234 3.726 3.960 0.000 0.000 0.299 244 G C -0.124 174.798 174.900 0.036 0.000 0.990 244 G CA 1.523 46.654 45.100 0.051 0.000 1.118 244 G HN 1.151 nan 8.290 nan 0.000 0.513 245 K N 0.439 120.879 120.400 0.067 0.000 2.318 245 K HA 0.542 4.862 4.320 0.000 0.000 0.249 245 K C -2.285 174.349 176.600 0.057 0.000 0.942 245 K CA -2.058 54.230 56.287 0.002 0.000 0.808 245 K CB 2.910 35.318 32.500 -0.153 0.000 1.189 245 K HN 0.088 nan 8.250 nan 0.000 0.428 246 P HA 0.160 nan 4.420 nan 0.000 0.274 246 P C -1.232 176.112 177.300 0.075 0.000 1.237 246 P CA -0.578 62.543 63.100 0.034 0.000 0.793 246 P CB 0.803 32.503 31.700 0.001 0.000 0.977 247 L N 2.361 123.625 121.223 0.069 0.000 2.381 247 L HA 0.513 4.853 4.340 0.000 0.000 0.274 247 L C -1.375 175.505 176.870 0.016 0.000 0.988 247 L CA -0.986 53.908 54.840 0.090 0.000 0.824 247 L CB 1.559 43.676 42.059 0.097 0.000 1.263 247 L HN 0.172 nan 8.230 nan 0.000 0.410 248 L N 6.202 127.444 121.223 0.031 0.000 2.272 248 L HA 0.597 4.937 4.340 0.000 0.000 0.289 248 L C -1.078 175.800 176.870 0.014 0.000 1.032 248 L CA -0.111 54.726 54.840 -0.005 0.000 0.810 248 L CB 0.928 43.002 42.059 0.024 0.000 1.205 248 L HN 0.458 nan 8.230 nan 0.000 0.422 249 I N 7.079 127.640 120.570 -0.016 0.000 2.315 249 I HA 0.279 4.449 4.170 0.000 0.000 0.291 249 I C -0.074 176.068 176.117 0.041 0.000 1.006 249 I CA -0.142 61.166 61.300 0.013 0.000 1.265 249 I CB 1.106 39.110 38.000 0.007 0.000 1.387 249 I HN 0.588 nan 8.210 nan 0.000 0.475 250 I N 6.225 126.826 120.570 0.053 0.000 2.460 250 I HA 0.466 4.636 4.170 0.000 0.000 0.277 250 I C 0.271 176.414 176.117 0.042 0.000 1.057 250 I CA -0.219 61.123 61.300 0.070 0.000 1.179 250 I CB 1.133 39.170 38.000 0.061 0.000 1.329 250 I HN 0.616 nan 8.210 nan 0.000 0.478 251 A N 4.009 126.862 122.820 0.054 0.000 2.387 251 A HA 0.455 4.775 4.320 0.000 0.000 0.298 251 A C 0.914 178.528 177.584 0.050 0.000 1.165 251 A CA -0.521 51.541 52.037 0.043 0.000 0.814 251 A CB 1.337 20.364 19.000 0.045 0.000 1.357 251 A HN 0.681 nan 8.150 nan 0.000 0.443 252 E N -0.777 119.448 120.200 0.043 0.000 2.204 252 E HA -0.085 4.265 4.350 0.000 0.000 0.195 252 E C -0.468 176.169 176.600 0.062 0.000 0.990 252 E CA 1.495 57.924 56.400 0.049 0.000 0.821 252 E CB 0.133 29.858 29.700 0.042 0.000 0.750 252 E HN 0.644 nan 8.360 nan 0.000 0.477 253 D N -2.322 118.116 120.400 0.063 0.000 3.020 253 D HA 0.029 4.669 4.640 0.000 0.000 0.268 253 D C -1.989 174.354 176.300 0.072 0.000 1.078 253 D CA -0.454 53.589 54.000 0.072 0.000 0.725 253 D CB 1.052 41.890 40.800 0.064 0.000 1.639 253 D HN -0.140 nan 8.370 nan 0.000 0.455 254 V N 2.808 122.774 119.914 0.088 0.000 2.376 254 V HA 0.414 4.534 4.120 0.000 0.000 0.287 254 V C 0.256 176.401 176.094 0.085 0.000 1.015 254 V CA -0.682 61.672 62.300 0.090 0.000 0.834 254 V CB 1.323 33.219 31.823 0.121 0.000 1.001 254 V HN 0.477 nan 8.190 nan 0.000 0.428 255 E N 2.606 122.845 120.200 0.064 0.000 2.392 255 E HA 0.298 4.648 4.350 0.000 0.000 0.259 255 E C 1.440 178.070 176.600 0.050 0.000 1.108 255 E CA 0.403 56.835 56.400 0.053 0.000 0.916 255 E CB 1.091 30.815 29.700 0.040 0.000 0.989 255 E HN 0.763 nan 8.360 nan 0.000 0.432 256 G N 1.919 110.743 108.800 0.040 0.000 2.853 256 G HA2 -0.452 3.508 3.960 0.000 0.000 0.234 256 G HA3 -0.452 3.508 3.960 0.000 0.000 0.234 256 G C 1.371 176.283 174.900 0.019 0.000 1.198 256 G CA 1.765 46.882 45.100 0.028 0.000 0.767 256 G HN 0.653 nan 8.290 nan 0.000 0.657 257 E N 0.706 120.915 120.200 0.015 0.000 2.058 257 E HA 0.004 4.354 4.350 0.000 0.000 0.194 257 E C 2.839 179.449 176.600 0.016 0.000 0.997 257 E CA 1.835 58.240 56.400 0.008 0.000 0.801 257 E CB -0.716 28.988 29.700 0.007 0.000 0.746 257 E HN 0.423 nan 8.360 nan 0.000 0.450 258 A N 0.301 123.139 122.820 0.030 0.000 1.883 258 A HA -0.178 4.142 4.320 0.000 0.000 0.217 258 A C 2.222 179.843 177.584 0.061 0.000 1.186 258 A CA 1.627 53.690 52.037 0.042 0.000 0.624 258 A CB -0.892 18.137 19.000 0.048 0.000 0.822 258 A HN 0.379 nan 8.150 nan 0.000 0.444 259 L N -0.286 120.980 121.223 0.071 0.000 2.046 259 L HA -0.098 4.242 4.340 0.000 0.000 0.208 259 L C 2.766 179.657 176.870 0.034 0.000 1.077 259 L CA 2.149 57.049 54.840 0.100 0.000 0.747 259 L CB -0.782 41.334 42.059 0.095 0.000 0.896 259 L HN 0.375 nan 8.230 nan 0.000 0.432 260 A N -1.626 121.189 122.820 -0.009 0.000 1.883 260 A HA -0.255 4.065 4.320 0.000 0.000 0.217 260 A C 2.277 179.833 177.584 -0.045 0.000 1.186 260 A CA 2.512 54.512 52.037 -0.061 0.000 0.624 260 A CB -1.284 17.683 19.000 -0.054 0.000 0.822 260 A HN 0.516 nan 8.150 nan 0.000 0.444 261 T N 0.598 115.149 114.554 -0.005 0.000 2.684 261 T HA -0.129 4.221 4.350 0.000 0.000 0.267 261 T C 1.827 176.546 174.700 0.032 0.000 1.036 261 T CA 1.542 63.646 62.100 0.007 0.000 1.148 261 T CB -0.459 68.421 68.868 0.019 0.000 0.863 261 T HN 0.382 nan 8.240 nan 0.000 0.436 262 L N 0.604 121.874 121.223 0.079 0.000 1.989 262 L HA -0.126 4.214 4.340 0.000 0.000 0.211 262 L C 2.721 179.685 176.870 0.155 0.000 1.071 262 L CA 1.094 56.024 54.840 0.150 0.000 0.749 262 L CB -0.900 41.319 42.059 0.265 0.000 0.890 262 L HN 0.140 nan 8.230 nan 0.000 0.431 263 V N -0.492 119.464 119.914 0.069 0.000 2.255 263 V HA -0.294 3.826 4.120 0.000 0.000 0.247 263 V C 2.457 178.518 176.094 -0.054 0.000 1.051 263 V CA 1.839 64.105 62.300 -0.058 0.000 1.018 263 V CB -0.364 31.279 31.823 -0.299 0.000 0.641 263 V HN 0.187 nan 8.190 nan 0.000 0.445 264 V N 0.386 120.254 119.914 -0.077 0.000 2.231 264 V HA -0.367 3.753 4.120 0.000 0.000 0.248 264 V C 2.100 178.183 176.094 -0.019 0.000 1.054 264 V CA 2.810 65.071 62.300 -0.065 0.000 1.015 264 V CB -1.057 30.729 31.823 -0.061 0.000 0.638 264 V HN 0.630 nan 8.190 nan 0.000 0.444 265 N N -0.035 118.668 118.700 0.005 0.000 2.149 265 N HA -0.186 4.554 4.740 0.000 0.000 0.188 265 N C 1.872 177.403 175.510 0.035 0.000 1.019 265 N CA 1.789 54.851 53.050 0.020 0.000 0.857 265 N CB -0.232 38.271 38.487 0.028 0.000 0.997 265 N HN 0.727 nan 8.380 nan 0.000 0.426 266 T N -1.340 113.250 114.554 0.061 0.000 2.995 266 T HA -0.045 4.305 4.350 0.000 0.000 0.269 266 T C 1.656 176.390 174.700 0.057 0.000 1.091 266 T CA 0.600 62.745 62.100 0.075 0.000 1.128 266 T CB -0.089 68.857 68.868 0.129 0.000 0.891 266 T HN 0.132 nan 8.240 nan 0.000 0.492 267 M N 0.224 119.847 119.600 0.038 0.000 2.562 267 M HA 0.234 4.714 4.480 0.000 0.000 0.257 267 M C 1.836 178.141 176.300 0.009 0.000 1.099 267 M CA 0.707 56.018 55.300 0.019 0.000 1.099 267 M CB 0.053 32.645 32.600 -0.013 0.000 1.427 267 M HN 0.141 nan 8.290 nan 0.000 0.489 268 R N -1.095 119.411 120.500 0.010 0.000 2.362 268 R HA 0.251 4.591 4.340 0.000 0.000 0.227 268 R C 1.181 177.488 176.300 0.011 0.000 0.905 268 R CA 0.555 56.658 56.100 0.005 0.000 1.067 268 R CB 0.456 30.757 30.300 0.001 0.000 1.078 268 R HN 0.530 nan 8.270 nan 0.000 0.516 269 G N 1.496 110.307 108.800 0.019 0.000 2.284 269 G HA2 -0.274 3.686 3.960 0.000 0.000 0.230 269 G HA3 -0.274 3.686 3.960 0.000 0.000 0.230 269 G C 0.274 175.188 174.900 0.023 0.000 1.021 269 G CA -0.344 44.768 45.100 0.020 0.000 0.619 269 G HN 0.222 nan 8.290 nan 0.000 0.510 270 I N 2.238 122.821 120.570 0.023 0.000 2.347 270 I HA 0.424 4.594 4.170 0.000 0.000 0.294 270 I C 0.771 176.908 176.117 0.033 0.000 1.090 270 I CA -0.433 60.882 61.300 0.025 0.000 1.314 270 I CB 0.753 38.764 38.000 0.019 0.000 1.423 270 I HN 0.223 nan 8.210 nan 0.000 0.503 271 V N 5.291 125.228 119.914 0.038 0.000 3.480 271 V HA -0.227 3.893 4.120 0.000 0.000 0.494 271 V C 0.113 176.239 176.094 0.053 0.000 0.682 271 V CA 0.372 62.700 62.300 0.047 0.000 2.039 271 V CB -0.991 30.859 31.823 0.045 0.000 2.474 271 V HN 0.808 nan 8.190 nan 0.000 0.505 272 K N 3.965 124.397 120.400 0.053 0.000 2.253 272 K HA 0.720 5.040 4.320 0.000 0.000 0.277 272 K C -0.381 176.242 176.600 0.039 0.000 1.053 272 K CA -0.520 55.798 56.287 0.052 0.000 0.892 272 K CB 1.861 34.386 32.500 0.041 0.000 1.102 272 K HN 0.513 nan 8.250 nan 0.000 0.469 273 V N 1.169 121.105 119.914 0.037 0.000 3.074 273 V HA 0.828 4.948 4.120 0.000 0.000 0.314 273 V C -0.855 175.087 176.094 -0.253 0.000 1.117 273 V CA -1.035 61.241 62.300 -0.039 0.000 1.014 273 V CB 1.952 33.786 31.823 0.018 0.000 1.057 273 V HN 0.854 nan 8.190 nan 0.000 0.438 274 A N 1.475 124.008 122.820 -0.478 0.000 2.540 274 A HA 0.952 5.272 4.320 0.000 0.000 0.297 274 A C -0.829 176.376 177.584 -0.632 0.000 1.056 274 A CA 0.018 51.417 52.037 -1.063 0.000 0.700 274 A CB 1.654 20.317 19.000 -0.562 0.000 1.280 274 A HN 1.774 nan 8.150 nan 0.000 0.398 275 A N 0.887 123.314 122.820 -0.655 0.000 2.401 275 A HA 0.956 5.276 4.320 0.000 0.000 0.310 275 A C -0.401 177.206 177.584 0.039 0.000 1.075 275 A CA -0.113 51.847 52.037 -0.127 0.000 0.746 275 A CB 1.562 20.583 19.000 0.035 0.000 1.277 275 A HN 2.399 nan 8.150 nan 0.000 0.425 276 V N -1.156 118.811 119.914 0.089 0.000 3.087 276 V HA 0.607 4.727 4.120 0.000 0.000 0.306 276 V C -0.637 175.551 176.094 0.156 0.000 1.187 276 V CA -1.228 61.155 62.300 0.138 0.000 0.999 276 V CB 1.435 33.335 31.823 0.128 0.000 1.049 276 V HN 0.907 nan 8.190 nan 0.000 0.431 277 K N 1.935 122.428 120.400 0.156 0.000 2.276 277 K HA 0.647 4.967 4.320 0.000 0.000 0.259 277 K C 0.483 177.182 176.600 0.164 0.000 1.001 277 K CA 0.337 56.707 56.287 0.139 0.000 0.927 277 K CB 1.039 33.611 32.500 0.121 0.000 0.969 277 K HN 1.161 nan 8.250 nan 0.000 0.490 278 A N 3.573 126.448 122.820 0.092 0.000 2.425 278 A HA 0.218 4.538 4.320 0.000 0.000 0.249 278 A C -2.038 175.564 177.584 0.029 0.000 1.084 278 A CA -1.193 50.853 52.037 0.014 0.000 0.781 278 A CB -0.342 18.648 19.000 -0.016 0.000 1.019 278 A HN 0.466 nan 8.150 nan 0.000 0.490 279 P HA 0.319 nan 4.420 nan 0.000 0.269 279 P C 0.756 178.077 177.300 0.034 0.000 1.209 279 P CA 1.439 64.540 63.100 0.003 0.000 0.776 279 P CB 0.471 32.044 31.700 -0.212 0.000 0.876 280 G N 2.047 110.919 108.800 0.119 0.000 2.692 280 G HA2 -0.099 3.861 3.960 0.000 0.000 0.248 280 G HA3 -0.099 3.861 3.960 0.000 0.000 0.248 280 G C -0.651 174.400 174.900 0.252 0.000 1.340 280 G CA 0.215 45.418 45.100 0.172 0.000 0.896 280 G HN 0.767 nan 8.290 nan 0.000 0.570 281 F N -2.844 117.121 119.950 0.025 0.000 2.715 281 F HA 0.815 5.342 4.527 0.000 0.000 0.318 281 F C 1.095 176.910 175.800 0.024 0.000 1.141 281 F CA 0.248 58.263 58.000 0.024 0.000 0.950 281 F CB 0.813 39.831 39.000 0.031 0.000 1.374 281 F HN 2.433 nan 8.300 nan 0.000 0.477 282 G N 1.117 109.910 108.800 -0.012 0.000 2.583 282 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 282 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 282 G C 0.282 175.101 174.900 -0.135 0.000 1.203 282 G CA 0.717 45.739 45.100 -0.130 0.000 0.987 282 G HN 0.865 nan 8.290 nan 0.000 0.554 283 D N 1.030 121.327 120.400 -0.170 0.000 2.183 283 D HA -0.021 4.619 4.640 0.000 0.000 0.205 283 D C 2.487 178.708 176.300 -0.130 0.000 0.962 283 D CA 1.278 55.210 54.000 -0.114 0.000 0.849 283 D CB -0.225 40.523 40.800 -0.086 0.000 0.978 283 D HN 0.695 nan 8.370 nan 0.000 0.488 284 R N 1.179 121.565 120.500 -0.189 0.000 2.341 284 R HA 0.004 4.344 4.340 0.000 0.000 0.213 284 R C 2.014 178.233 176.300 -0.135 0.000 1.082 284 R CA 0.666 56.669 56.100 -0.162 0.000 1.017 284 R CB -0.246 29.939 30.300 -0.192 0.000 0.860 284 R HN 0.068 nan 8.270 nan 0.000 0.473 285 R N 1.686 122.109 120.500 -0.128 0.000 2.066 285 R HA 0.007 4.347 4.340 0.000 0.000 0.224 285 R C 1.450 177.705 176.300 -0.074 0.000 1.122 285 R CA 1.089 57.140 56.100 -0.081 0.000 0.974 285 R CB 0.037 30.316 30.300 -0.035 0.000 0.871 285 R HN 0.192 nan 8.270 nan 0.000 0.435 286 K N 0.299 120.660 120.400 -0.065 0.000 2.152 286 K HA -0.097 4.223 4.320 0.000 0.000 0.206 286 K C 2.055 178.618 176.600 -0.062 0.000 1.048 286 K CA 1.430 57.685 56.287 -0.054 0.000 0.933 286 K CB -0.097 32.378 32.500 -0.042 0.000 0.721 286 K HN 0.225 nan 8.250 nan 0.000 0.447 287 A N 1.393 124.171 122.820 -0.070 0.000 1.855 287 A HA -0.133 4.187 4.320 0.000 0.000 0.215 287 A C 2.153 179.689 177.584 -0.079 0.000 1.191 287 A CA 1.373 53.368 52.037 -0.069 0.000 0.613 287 A CB -0.435 18.522 19.000 -0.072 0.000 0.829 287 A HN 0.148 nan 8.150 nan 0.000 0.442 288 M N -0.705 118.837 119.600 -0.096 0.000 2.159 288 M HA -0.081 4.399 4.480 0.000 0.000 0.263 288 M C 2.199 178.411 176.300 -0.146 0.000 1.063 288 M CA 1.181 56.409 55.300 -0.121 0.000 1.110 288 M CB -0.457 32.060 32.600 -0.139 0.000 1.374 288 M HN 0.415 nan 8.290 nan 0.000 0.411 289 L N 0.116 121.260 121.223 -0.132 0.000 2.079 289 L HA -0.270 4.070 4.340 0.000 0.000 0.210 289 L C 2.668 179.482 176.870 -0.094 0.000 1.081 289 L CA 1.455 56.219 54.840 -0.127 0.000 0.752 289 L CB -0.282 41.724 42.059 -0.088 0.000 0.896 289 L HN 0.334 nan 8.230 nan 0.000 0.433 290 Q N 0.111 119.866 119.800 -0.074 0.000 2.079 290 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 290 Q C 1.675 177.643 176.000 -0.052 0.000 0.974 290 Q CA 1.874 57.645 55.803 -0.053 0.000 0.840 290 Q CB -0.143 28.568 28.738 -0.045 0.000 0.898 290 Q HN 0.414 nan 8.270 nan 0.000 0.430 291 D N 0.056 120.418 120.400 -0.063 0.000 2.116 291 D HA -0.188 4.452 4.640 0.000 0.000 0.193 291 D C 1.883 178.153 176.300 -0.049 0.000 0.998 291 D CA 1.613 55.580 54.000 -0.053 0.000 0.836 291 D CB -0.299 40.464 40.800 -0.061 0.000 0.951 291 D HN 0.391 nan 8.370 nan 0.000 0.449 292 I N 1.100 121.625 120.570 -0.076 0.000 2.208 292 I HA -0.275 3.895 4.170 0.000 0.000 0.245 292 I C 2.512 178.613 176.117 -0.027 0.000 1.097 292 I CA 1.024 62.288 61.300 -0.060 0.000 1.363 292 I CB -0.343 37.586 38.000 -0.118 0.000 1.051 292 I HN -0.067 nan 8.210 nan 0.000 0.413 293 A N 0.824 123.625 122.820 -0.032 0.000 1.851 293 A HA -0.225 4.095 4.320 0.000 0.000 0.216 293 A C 2.419 179.999 177.584 -0.006 0.000 1.195 293 A CA 2.669 54.697 52.037 -0.015 0.000 0.622 293 A CB -1.237 17.751 19.000 -0.020 0.000 0.831 293 A HN 0.382 nan 8.150 nan 0.000 0.444 294 T N 0.420 114.966 114.554 -0.012 0.000 2.720 294 T HA -0.122 4.228 4.350 0.000 0.000 0.268 294 T C 1.823 176.523 174.700 -0.001 0.000 1.037 294 T CA 1.282 63.378 62.100 -0.007 0.000 1.144 294 T CB -0.306 68.554 68.868 -0.012 0.000 0.864 294 T HN 0.296 nan 8.240 nan 0.000 0.444 295 L N 1.908 123.130 121.223 -0.002 0.000 2.093 295 L HA -0.055 4.285 4.340 0.000 0.000 0.208 295 L C 2.242 179.120 176.870 0.014 0.000 1.085 295 L CA 2.212 57.056 54.840 0.006 0.000 0.755 295 L CB -1.235 40.829 42.059 0.008 0.000 0.904 295 L HN 0.451 nan 8.230 nan 0.000 0.435 296 T N -4.244 110.320 114.554 0.018 0.000 3.069 296 T HA 0.277 4.627 4.350 0.000 0.000 0.252 296 T C 1.241 175.960 174.700 0.033 0.000 1.053 296 T CA 0.348 62.465 62.100 0.029 0.000 0.964 296 T CB 0.032 68.924 68.868 0.040 0.000 1.005 296 T HN 0.510 nan 8.240 nan 0.000 0.532 297 G N 0.552 109.366 108.800 0.023 0.000 2.221 297 G HA2 0.005 3.965 3.960 0.000 0.000 0.265 297 G HA3 0.005 3.965 3.960 0.000 0.000 0.265 297 G C 0.331 175.249 174.900 0.030 0.000 1.041 297 G CA -0.164 44.950 45.100 0.025 0.000 0.807 297 G HN 1.044 nan 8.290 nan 0.000 0.502 298 G N -1.710 107.105 108.800 0.026 0.000 2.552 298 G HA2 0.749 4.709 3.960 0.000 0.000 0.324 298 G HA3 0.749 4.709 3.960 0.000 0.000 0.324 298 G C -0.428 174.476 174.900 0.007 0.000 1.217 298 G CA 0.124 45.238 45.100 0.024 0.000 0.989 298 G HN 0.594 nan 8.290 nan 0.000 0.490 299 T N 0.458 115.013 114.554 0.001 0.000 2.786 299 T HA 0.409 4.759 4.350 0.000 0.000 0.283 299 T C 0.131 174.824 174.700 -0.011 0.000 0.992 299 T CA -0.266 61.830 62.100 -0.007 0.000 0.954 299 T CB 1.572 70.434 68.868 -0.010 0.000 0.934 299 T HN 0.339 nan 8.240 nan 0.000 0.440 300 V N 4.839 124.744 119.914 -0.014 0.000 2.585 300 V HA 0.204 4.324 4.120 0.000 0.000 0.296 300 V C 0.395 176.480 176.094 -0.015 0.000 1.035 300 V CA -0.087 62.203 62.300 -0.017 0.000 1.084 300 V CB 0.270 32.079 31.823 -0.023 0.000 0.953 300 V HN 0.771 nan 8.190 nan 0.000 0.483 301 I N 5.283 125.846 120.570 -0.013 0.000 2.347 301 I HA 0.278 4.448 4.170 0.000 0.000 0.283 301 I C 0.293 176.405 176.117 -0.008 0.000 1.058 301 I CA 0.079 61.372 61.300 -0.011 0.000 1.202 301 I CB 0.891 38.885 38.000 -0.011 0.000 1.386 301 I HN 0.717 nan 8.210 nan 0.000 0.475 302 S N 3.011 118.706 115.700 -0.008 0.000 2.509 302 S HA 0.407 4.877 4.470 0.000 0.000 0.297 302 S C 0.600 175.198 174.600 -0.004 0.000 1.118 302 S CA -0.838 57.358 58.200 -0.006 0.000 1.074 302 S CB 2.244 65.439 63.200 -0.008 0.000 1.038 302 S HN 0.554 nan 8.310 nan 0.000 0.498 303 E N 1.459 121.658 120.200 -0.001 0.000 2.152 303 E HA -0.141 4.209 4.350 0.000 0.000 0.192 303 E C 1.479 178.078 176.600 -0.001 0.000 0.983 303 E CA 1.031 57.431 56.400 0.000 0.000 0.818 303 E CB -0.071 29.631 29.700 0.003 0.000 0.758 303 E HN 0.797 nan 8.360 nan 0.000 0.467 304 E N 0.968 121.167 120.200 -0.001 0.000 2.048 304 E HA -0.223 4.127 4.350 0.000 0.000 0.202 304 E C 2.028 178.627 176.600 -0.003 0.000 1.021 304 E CA 1.209 57.608 56.400 -0.002 0.000 0.825 304 E CB -0.264 29.435 29.700 -0.003 0.000 0.756 304 E HN 0.300 nan 8.360 nan 0.000 0.454 305 I N 0.014 120.581 120.570 -0.005 0.000 3.083 305 I HA -0.087 4.084 4.170 0.000 0.000 0.273 305 I C 1.354 177.468 176.117 -0.005 0.000 1.297 305 I CA 0.758 62.055 61.300 -0.005 0.000 1.452 305 I CB -0.377 37.619 38.000 -0.007 0.000 1.078 305 I HN 0.356 nan 8.210 nan 0.000 0.484 306 G N 1.064 109.861 108.800 -0.004 0.000 2.130 306 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 306 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 306 G C 0.207 175.105 174.900 -0.005 0.000 0.999 306 G CA -0.348 44.750 45.100 -0.003 0.000 0.686 306 G HN 0.244 nan 8.290 nan 0.000 0.515 307 M N 0.215 119.812 119.600 -0.005 0.000 2.255 307 M HA 0.527 5.007 4.480 0.000 0.000 0.336 307 M C 0.417 176.713 176.300 -0.006 0.000 1.135 307 M CA 0.221 55.517 55.300 -0.007 0.000 1.145 307 M CB 0.865 33.459 32.600 -0.009 0.000 1.473 307 M HN 0.241 nan 8.290 nan 0.000 0.462 308 E N 1.287 121.482 120.200 -0.008 0.000 2.256 308 E HA 0.302 4.652 4.350 0.000 0.000 0.267 308 E C 0.141 176.736 176.600 -0.010 0.000 0.892 308 E CA -0.550 55.845 56.400 -0.007 0.000 0.775 308 E CB 2.255 31.951 29.700 -0.006 0.000 1.207 308 E HN 0.636 nan 8.360 nan 0.000 0.420 309 L N 1.459 122.677 121.223 -0.008 0.000 2.093 309 L HA -0.174 4.167 4.340 0.000 0.000 0.208 309 L C 1.686 178.547 176.870 -0.015 0.000 1.085 309 L CA 1.267 56.100 54.840 -0.011 0.000 0.755 309 L CB -0.207 41.848 42.059 -0.005 0.000 0.904 309 L HN 0.568 nan 8.230 nan 0.000 0.435 310 E N 0.445 120.639 120.200 -0.012 0.000 2.160 310 E HA -0.198 4.152 4.350 0.000 0.000 0.195 310 E C 1.477 178.066 176.600 -0.018 0.000 0.991 310 E CA 1.068 57.460 56.400 -0.013 0.000 0.810 310 E CB -0.069 29.626 29.700 -0.009 0.000 0.742 310 E HN 0.349 nan 8.360 nan 0.000 0.466 311 K N 0.229 120.618 120.400 -0.018 0.000 2.469 311 K HA 0.314 4.634 4.320 0.000 0.000 0.201 311 K C -0.168 176.416 176.600 -0.027 0.000 1.028 311 K CA -0.036 56.239 56.287 -0.020 0.000 1.170 311 K CB 0.797 33.287 32.500 -0.016 0.000 0.874 311 K HN 0.004 nan 8.250 nan 0.000 0.507 312 A N 1.939 124.739 122.820 -0.032 0.000 2.289 312 A HA 0.283 4.603 4.320 0.000 0.000 0.298 312 A C 0.432 177.979 177.584 -0.062 0.000 1.208 312 A CA -0.408 51.603 52.037 -0.043 0.000 0.845 312 A CB 0.312 19.287 19.000 -0.043 0.000 1.125 312 A HN 0.244 nan 8.150 nan 0.000 0.517 313 T N 0.129 114.640 114.554 -0.071 0.000 2.948 313 T HA 0.510 4.860 4.350 0.000 0.000 0.285 313 T C 1.151 175.762 174.700 -0.148 0.000 1.019 313 T CA -0.763 61.280 62.100 -0.094 0.000 1.013 313 T CB 0.575 69.401 68.868 -0.069 0.000 1.117 313 T HN 0.355 nan 8.240 nan 0.000 0.533 314 L N -0.018 121.080 121.223 -0.208 0.000 2.189 314 L HA -0.097 4.243 4.340 0.000 0.000 0.214 314 L C 2.868 179.606 176.870 -0.220 0.000 1.097 314 L CA 1.714 56.334 54.840 -0.367 0.000 0.764 314 L CB -0.565 41.253 42.059 -0.402 0.000 0.900 314 L HN 0.873 nan 8.230 nan 0.000 0.436 315 E N -0.005 120.131 120.200 -0.105 0.000 2.268 315 E HA -0.206 4.144 4.350 0.000 0.000 0.195 315 E C 1.363 177.944 176.600 -0.031 0.000 0.995 315 E CA 0.840 57.217 56.400 -0.040 0.000 0.836 315 E CB 0.199 29.885 29.700 -0.023 0.000 0.763 315 E HN 0.474 nan 8.360 nan 0.000 0.491 316 D N -0.077 120.290 120.400 -0.055 0.000 2.289 316 D HA -0.042 4.598 4.640 0.000 0.000 0.207 316 D C 0.098 176.382 176.300 -0.027 0.000 0.966 316 D CA 0.255 54.233 54.000 -0.037 0.000 0.868 316 D CB 0.227 41.001 40.800 -0.043 0.000 0.943 316 D HN 0.124 nan 8.370 nan 0.000 0.514 317 L N 0.979 122.170 121.223 -0.052 0.000 2.426 317 L HA 0.263 4.603 4.340 0.000 0.000 0.271 317 L C 1.502 178.426 176.870 0.091 0.000 1.169 317 L CA 0.054 54.891 54.840 -0.006 0.000 0.836 317 L CB 0.714 42.708 42.059 -0.108 0.000 1.112 317 L HN -0.153 nan 8.230 nan 0.000 0.465 318 G N 1.432 110.296 108.800 0.107 0.000 2.516 318 G HA2 0.473 4.433 3.960 0.000 0.000 0.276 318 G HA3 0.473 4.433 3.960 0.000 0.000 0.276 318 G C -0.876 174.126 174.900 0.170 0.000 1.390 318 G CA -0.160 45.005 45.100 0.109 0.000 1.050 318 G HN 0.570 nan 8.290 nan 0.000 0.519 319 Q N -2.529 117.332 119.800 0.101 0.000 2.438 319 Q HA 0.545 4.885 4.340 0.000 0.000 0.272 319 Q C -1.318 174.689 176.000 0.013 0.000 0.994 319 Q CA -0.541 55.294 55.803 0.055 0.000 0.887 319 Q CB 1.996 30.763 28.738 0.049 0.000 1.432 319 Q HN 1.101 nan 8.270 nan 0.000 0.392 320 A N 1.998 124.805 122.820 -0.021 0.000 2.606 320 A HA 0.460 4.780 4.320 0.000 0.000 0.293 320 A C -0.739 176.821 177.584 -0.041 0.000 1.082 320 A CA -0.628 51.400 52.037 -0.016 0.000 0.685 320 A CB 1.556 20.560 19.000 0.007 0.000 1.284 320 A HN 0.775 nan 8.150 nan 0.000 0.408 321 K N -0.418 119.963 120.400 -0.032 0.000 2.217 321 K HA 0.043 4.363 4.320 0.000 0.000 0.202 321 K C 0.671 177.250 176.600 -0.035 0.000 1.051 321 K CA 1.176 57.440 56.287 -0.039 0.000 0.952 321 K CB 0.190 32.672 32.500 -0.029 0.000 0.736 321 K HN 0.545 nan 8.250 nan 0.000 0.453 322 R N 0.057 120.544 120.500 -0.023 0.000 2.644 322 R HA 0.162 4.503 4.340 0.000 0.000 0.257 322 R C -2.011 174.284 176.300 -0.009 0.000 1.082 322 R CA -0.565 55.524 56.100 -0.018 0.000 0.927 322 R CB 1.692 31.983 30.300 -0.016 0.000 1.258 322 R HN -0.049 nan 8.270 nan 0.000 0.459 323 V N 0.737 120.646 119.914 -0.008 0.000 2.789 323 V HA 0.842 4.962 4.120 0.000 0.000 0.311 323 V C -1.350 174.737 176.094 -0.011 0.000 1.073 323 V CA -0.617 61.680 62.300 -0.005 0.000 0.921 323 V CB 2.133 33.958 31.823 0.003 0.000 1.009 323 V HN 0.435 nan 8.190 nan 0.000 0.426 324 V N 5.914 125.815 119.914 -0.022 0.000 2.483 324 V HA 0.571 4.691 4.120 0.000 0.000 0.297 324 V C -0.278 175.795 176.094 -0.035 0.000 1.027 324 V CA -0.313 61.978 62.300 -0.015 0.000 0.855 324 V CB 1.615 33.431 31.823 -0.012 0.000 0.995 324 V HN 0.861 nan 8.190 nan 0.000 0.424 325 I N 4.543 125.115 120.570 0.004 0.000 2.404 325 I HA 0.482 4.652 4.170 0.000 0.000 0.293 325 I C 0.121 176.272 176.117 0.057 0.000 0.992 325 I CA -0.388 60.913 61.300 0.003 0.000 1.149 325 I CB 1.702 39.742 38.000 0.066 0.000 1.315 325 I HN 0.518 nan 8.210 nan 0.000 0.446 326 N N 3.981 122.635 118.700 -0.075 0.000 2.643 326 N HA 0.223 4.963 4.740 0.000 0.000 0.305 326 N C 0.838 176.051 175.510 -0.496 0.000 1.283 326 N CA -0.473 52.505 53.050 -0.120 0.000 0.946 326 N CB 1.209 39.622 38.487 -0.123 0.000 1.149 326 N HN 0.544 nan 8.380 nan 0.000 0.600 327 K N -0.080 120.064 120.400 -0.426 0.000 2.283 327 K HA -0.130 4.190 4.320 0.000 0.000 0.202 327 K C -0.619 175.644 176.600 -0.560 0.000 1.048 327 K CA 1.735 57.630 56.287 -0.654 0.000 0.948 327 K CB 0.025 32.412 32.500 -0.188 0.000 0.742 327 K HN 0.616 nan 8.250 nan 0.000 0.458 328 D N -1.436 118.751 120.400 -0.356 0.000 3.120 328 D HA 0.103 4.743 4.640 0.000 0.000 0.331 328 D C -0.841 175.348 176.300 -0.185 0.000 1.595 328 D CA -0.501 53.357 54.000 -0.237 0.000 0.771 328 D CB 0.478 41.190 40.800 -0.148 0.000 1.274 328 D HN -0.115 nan 8.370 nan 0.000 0.503 329 T N -0.465 113.953 114.554 -0.226 0.000 2.982 329 T HA 0.634 4.984 4.350 0.000 0.000 0.321 329 T C -1.494 173.017 174.700 -0.315 0.000 1.229 329 T CA -0.339 61.622 62.100 -0.232 0.000 1.044 329 T CB 2.018 70.798 68.868 -0.147 0.000 1.184 329 T HN -0.030 nan 8.240 nan 0.000 0.477 330 T N 2.089 116.325 114.554 -0.530 0.000 2.879 330 T HA 0.618 4.968 4.350 0.000 0.000 0.290 330 T C -0.799 173.582 174.700 -0.532 0.000 0.993 330 T CA -0.540 61.192 62.100 -0.614 0.000 0.975 330 T CB 1.597 69.856 68.868 -1.016 0.000 0.981 330 T HN 0.603 nan 8.240 nan 0.000 0.439 331 T N 3.713 118.128 114.554 -0.232 0.000 2.840 331 T HA 0.660 5.010 4.350 0.000 0.000 0.287 331 T C -0.639 174.049 174.700 -0.020 0.000 0.991 331 T CA -0.680 61.363 62.100 -0.094 0.000 0.964 331 T CB 0.200 69.031 68.868 -0.061 0.000 0.954 331 T HN 0.493 nan 8.240 nan 0.000 0.438 332 I N 6.303 126.901 120.570 0.047 0.000 2.304 332 I HA 0.417 4.587 4.170 0.000 0.000 0.291 332 I C -0.220 175.919 176.117 0.036 0.000 1.018 332 I CA -0.770 60.566 61.300 0.060 0.000 1.260 332 I CB 1.189 39.257 38.000 0.113 0.000 1.390 332 I HN 0.565 nan 8.210 nan 0.000 0.475 333 I N 5.946 126.527 120.570 0.018 0.000 2.339 333 I HA 0.266 4.436 4.170 0.000 0.000 0.290 333 I C -0.398 175.721 176.117 0.004 0.000 0.994 333 I CA -0.419 60.886 61.300 0.008 0.000 1.191 333 I CB 1.109 39.108 38.000 -0.002 0.000 1.343 333 I HN 0.552 nan 8.210 nan 0.000 0.458 334 D N 5.007 125.410 120.400 0.005 0.000 3.241 334 D HA -0.108 4.532 4.640 0.000 0.000 0.248 334 D C 0.190 176.491 176.300 0.003 0.000 1.093 334 D CA 0.816 54.816 54.000 0.001 0.000 0.940 334 D CB -0.256 40.540 40.800 -0.006 0.000 0.980 334 D HN 0.844 nan 8.370 nan 0.000 0.421 335 G N 0.236 109.042 108.800 0.010 0.000 2.483 335 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 335 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 335 G C 1.451 176.356 174.900 0.009 0.000 1.248 335 G CA -0.277 44.831 45.100 0.013 0.000 0.838 335 G HN 0.272 nan 8.290 nan 0.000 0.566 336 V N 2.410 122.331 119.914 0.011 0.000 2.719 336 V HA 0.030 4.150 4.120 0.000 0.000 0.252 336 V C 2.255 178.356 176.094 0.013 0.000 1.065 336 V CA 0.950 63.256 62.300 0.010 0.000 1.086 336 V CB -1.188 30.644 31.823 0.016 0.000 0.700 336 V HN 0.900 nan 8.190 nan 0.000 0.467 337 G N 1.411 110.220 108.800 0.015 0.000 2.241 337 G HA2 -0.076 3.884 3.960 0.000 0.000 0.235 337 G HA3 -0.076 3.884 3.960 0.000 0.000 0.235 337 G C -0.007 174.898 174.900 0.008 0.000 1.127 337 G CA -0.090 45.017 45.100 0.012 0.000 0.867 337 G HN 0.322 nan 8.290 nan 0.000 0.473 338 E N 1.608 121.812 120.200 0.007 0.000 2.344 338 E HA 0.021 4.371 4.350 0.000 0.000 0.270 338 E C 1.436 178.037 176.600 0.002 0.000 1.021 338 E CA -0.254 56.149 56.400 0.004 0.000 0.887 338 E CB 0.969 30.672 29.700 0.004 0.000 0.997 338 E HN 0.625 nan 8.360 nan 0.000 0.429 339 E N 2.006 122.207 120.200 0.002 0.000 2.209 339 E HA -0.219 4.131 4.350 0.000 0.000 0.196 339 E C 1.552 178.151 176.600 -0.001 0.000 0.993 339 E CA 1.163 57.563 56.400 0.000 0.000 0.819 339 E CB 0.126 29.826 29.700 -0.000 0.000 0.745 339 E HN 0.542 nan 8.360 nan 0.000 0.477 340 A N 1.405 124.224 122.820 -0.001 0.000 1.873 340 A HA -0.072 4.248 4.320 0.000 0.000 0.215 340 A C 2.403 179.986 177.584 -0.002 0.000 1.186 340 A CA 1.824 53.860 52.037 -0.001 0.000 0.616 340 A CB -0.463 18.536 19.000 -0.001 0.000 0.823 340 A HN 0.282 nan 8.150 nan 0.000 0.442 341 A N -0.199 122.620 122.820 -0.002 0.000 1.897 341 A HA 0.015 4.335 4.320 0.000 0.000 0.215 341 A C 2.139 179.720 177.584 -0.004 0.000 1.181 341 A CA 1.345 53.380 52.037 -0.003 0.000 0.620 341 A CB -0.560 18.439 19.000 -0.002 0.000 0.821 341 A HN 0.473 nan 8.150 nan 0.000 0.443 342 I N -0.898 119.670 120.570 -0.003 0.000 2.113 342 I HA -0.278 3.892 4.170 0.000 0.000 0.238 342 I C 2.779 178.893 176.117 -0.006 0.000 1.070 342 I CA 1.837 63.134 61.300 -0.004 0.000 1.332 342 I CB -0.373 37.626 38.000 -0.001 0.000 1.044 342 I HN 0.328 nan 8.210 nan 0.000 0.402 343 Q N 1.255 121.052 119.800 -0.004 0.000 2.181 343 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 343 Q C 2.018 178.014 176.000 -0.006 0.000 0.980 343 Q CA 2.035 57.835 55.803 -0.005 0.000 0.862 343 Q CB -0.755 27.981 28.738 -0.004 0.000 0.905 343 Q HN 0.526 nan 8.270 nan 0.000 0.429 344 G N -0.334 108.462 108.800 -0.006 0.000 2.408 344 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 344 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 344 G C 1.551 176.445 174.900 -0.010 0.000 1.150 344 G CA 0.749 45.845 45.100 -0.007 0.000 0.776 344 G HN 0.347 nan 8.290 nan 0.000 0.542 345 R N 0.422 120.916 120.500 -0.011 0.000 2.081 345 R HA -0.032 4.308 4.340 0.000 0.000 0.235 345 R C 2.527 178.818 176.300 -0.015 0.000 1.131 345 R CA 1.598 57.690 56.100 -0.014 0.000 0.960 345 R CB -0.915 29.376 30.300 -0.015 0.000 0.856 345 R HN 0.193 nan 8.270 nan 0.000 0.436 346 V N 0.986 120.892 119.914 -0.013 0.000 2.332 346 V HA -0.250 3.870 4.120 0.000 0.000 0.248 346 V C 2.399 178.485 176.094 -0.014 0.000 1.055 346 V CA 1.947 64.239 62.300 -0.014 0.000 1.038 346 V CB -1.069 30.748 31.823 -0.011 0.000 0.651 346 V HN 0.569 nan 8.190 nan 0.000 0.450 347 A N -0.578 122.235 122.820 -0.012 0.000 1.883 347 A HA -0.316 4.005 4.320 0.000 0.000 0.217 347 A C 2.189 179.765 177.584 -0.013 0.000 1.186 347 A CA 2.121 54.151 52.037 -0.011 0.000 0.624 347 A CB -0.541 18.454 19.000 -0.009 0.000 0.822 347 A HN 0.635 nan 8.150 nan 0.000 0.444 348 Q N -0.532 119.259 119.800 -0.014 0.000 2.096 348 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 348 Q C 2.037 178.025 176.000 -0.019 0.000 0.982 348 Q CA 1.689 57.482 55.803 -0.016 0.000 0.850 348 Q CB -0.395 28.333 28.738 -0.017 0.000 0.901 348 Q HN 0.772 nan 8.270 nan 0.000 0.422 349 I N 0.079 120.635 120.570 -0.022 0.000 2.394 349 I HA -0.219 3.951 4.170 0.000 0.000 0.251 349 I C 2.251 178.353 176.117 -0.025 0.000 1.136 349 I CA 0.910 62.194 61.300 -0.027 0.000 1.425 349 I CB -0.210 37.772 38.000 -0.030 0.000 1.079 349 I HN 0.106 nan 8.210 nan 0.000 0.425 350 R N 0.349 120.838 120.500 -0.020 0.000 2.189 350 R HA -0.100 4.240 4.340 0.000 0.000 0.218 350 R C 2.231 178.522 176.300 -0.016 0.000 1.074 350 R CA 0.881 56.971 56.100 -0.017 0.000 0.991 350 R CB -0.022 30.269 30.300 -0.014 0.000 0.883 350 R HN 0.472 nan 8.270 nan 0.000 0.457 351 Q N -0.338 119.453 119.800 -0.015 0.000 2.212 351 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 351 Q C 1.924 177.915 176.000 -0.015 0.000 0.950 351 Q CA 0.678 56.474 55.803 -0.013 0.000 0.863 351 Q CB 0.290 29.021 28.738 -0.012 0.000 0.944 351 Q HN 0.337 nan 8.270 nan 0.000 0.465 352 Q N 0.591 120.380 119.800 -0.019 0.000 2.096 352 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 352 Q C 2.097 178.085 176.000 -0.021 0.000 0.982 352 Q CA 1.187 56.977 55.803 -0.021 0.000 0.850 352 Q CB -0.275 28.445 28.738 -0.029 0.000 0.901 352 Q HN 0.483 nan 8.270 nan 0.000 0.422 353 I N 1.080 121.636 120.570 -0.023 0.000 2.454 353 I HA -0.235 3.935 4.170 0.000 0.000 0.254 353 I C 2.144 178.252 176.117 -0.015 0.000 1.156 353 I CA 0.876 62.163 61.300 -0.022 0.000 1.433 353 I CB -0.242 37.744 38.000 -0.023 0.000 1.082 353 I HN 0.145 nan 8.210 nan 0.000 0.432 354 E N 1.223 121.416 120.200 -0.012 0.000 2.021 354 E HA -0.162 4.188 4.350 0.000 0.000 0.189 354 E C 1.793 178.389 176.600 -0.006 0.000 0.980 354 E CA 1.079 57.474 56.400 -0.008 0.000 0.803 354 E CB -0.397 29.298 29.700 -0.008 0.000 0.766 354 E HN 0.562 nan 8.360 nan 0.000 0.449 355 E N 1.241 121.437 120.200 -0.008 0.000 2.515 355 E HA 0.068 4.418 4.350 0.000 0.000 0.201 355 E C 0.252 176.850 176.600 -0.004 0.000 1.071 355 E CA 0.042 56.438 56.400 -0.006 0.000 0.880 355 E CB -0.026 29.670 29.700 -0.007 0.000 0.828 355 E HN 0.083 nan 8.360 nan 0.000 0.540 356 A N 1.776 124.593 122.820 -0.006 0.000 2.491 356 A HA 0.070 4.390 4.320 0.000 0.000 0.261 356 A C 1.022 178.609 177.584 0.005 0.000 1.101 356 A CA 0.062 52.097 52.037 -0.003 0.000 0.772 356 A CB -0.091 18.904 19.000 -0.009 0.000 1.043 356 A HN 0.191 nan 8.150 nan 0.000 0.501 357 T N -0.366 114.195 114.554 0.010 0.000 3.258 357 T HA 0.495 4.845 4.350 0.000 0.000 0.263 357 T C 0.147 174.862 174.700 0.025 0.000 0.983 357 T CA 0.229 62.337 62.100 0.015 0.000 0.907 357 T CB -0.573 68.303 68.868 0.013 0.000 1.096 357 T HN 1.083 nan 8.240 nan 0.000 0.556 358 S N -0.879 114.839 115.700 0.030 0.000 2.578 358 S HA 0.329 4.799 4.470 0.000 0.000 0.272 358 S C -0.629 174.002 174.600 0.051 0.000 1.145 358 S CA -0.616 57.614 58.200 0.051 0.000 0.835 358 S CB 1.313 64.561 63.200 0.080 0.000 1.104 358 S HN 0.089 nan 8.310 nan 0.000 0.458 359 D N 0.978 121.419 120.400 0.069 0.000 2.162 359 D HA -0.004 4.637 4.640 0.000 0.000 0.205 359 D C 1.378 177.727 176.300 0.081 0.000 0.964 359 D CA 1.126 55.163 54.000 0.062 0.000 0.847 359 D CB -0.237 40.601 40.800 0.064 0.000 0.988 359 D HN 0.606 nan 8.370 nan 0.000 0.480 360 Y N 2.546 122.848 120.300 0.003 0.000 2.070 360 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 360 Y C 1.509 177.407 175.900 -0.002 0.000 1.148 360 Y CA 1.990 60.092 58.100 0.004 0.000 1.125 360 Y CB -0.464 38.000 38.460 0.007 0.000 0.975 360 Y HN -0.165 nan 8.280 nan 0.000 0.492 361 D N -0.420 119.980 120.400 -0.001 0.000 2.228 361 D HA -0.188 4.453 4.640 0.000 0.000 0.203 361 D C 2.184 178.407 176.300 -0.128 0.000 0.988 361 D CA 1.490 55.430 54.000 -0.100 0.000 0.864 361 D CB -0.242 40.568 40.800 0.017 0.000 0.928 361 D HN 0.343 nan 8.370 nan 0.000 0.469 362 R N 0.385 120.837 120.500 -0.079 0.000 2.062 362 R HA -0.080 4.260 4.340 0.000 0.000 0.226 362 R C 1.646 177.891 176.300 -0.092 0.000 1.125 362 R CA 0.873 56.935 56.100 -0.064 0.000 0.966 362 R CB 0.196 30.481 30.300 -0.025 0.000 0.861 362 R HN 0.029 nan 8.270 nan 0.000 0.433 363 E N 0.850 120.981 120.200 -0.116 0.000 2.110 363 E HA -0.172 4.178 4.350 0.000 0.000 0.193 363 E C 1.798 178.300 176.600 -0.164 0.000 0.988 363 E CA 0.972 57.303 56.400 -0.115 0.000 0.804 363 E CB -0.036 29.608 29.700 -0.095 0.000 0.745 363 E HN 0.190 nan 8.360 nan 0.000 0.458 364 K N 0.627 120.859 120.400 -0.281 0.000 2.097 364 K HA -0.007 4.313 4.320 0.000 0.000 0.205 364 K C 2.374 178.879 176.600 -0.158 0.000 1.050 364 K CA 0.507 56.633 56.287 -0.267 0.000 0.938 364 K CB -0.393 31.858 32.500 -0.415 0.000 0.718 364 K HN 0.199 nan 8.250 nan 0.000 0.442 365 L N 0.903 122.046 121.223 -0.134 0.000 2.109 365 L HA -0.151 4.189 4.340 0.000 0.000 0.207 365 L C 2.537 179.367 176.870 -0.065 0.000 1.086 365 L CA 1.040 55.828 54.840 -0.088 0.000 0.760 365 L CB -0.324 41.692 42.059 -0.072 0.000 0.910 365 L HN 0.203 nan 8.230 nan 0.000 0.437 366 Q N -0.105 119.657 119.800 -0.063 0.000 2.079 366 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 366 Q C 2.073 178.051 176.000 -0.038 0.000 0.974 366 Q CA 1.394 57.172 55.803 -0.043 0.000 0.840 366 Q CB -0.095 28.621 28.738 -0.037 0.000 0.898 366 Q HN 0.520 nan 8.270 nan 0.000 0.430 367 E N 0.571 120.742 120.200 -0.047 0.000 2.070 367 E HA -0.210 4.141 4.350 0.000 0.000 0.197 367 E C 2.102 178.687 176.600 -0.026 0.000 1.004 367 E CA 0.932 57.312 56.400 -0.033 0.000 0.805 367 E CB -0.033 29.643 29.700 -0.040 0.000 0.744 367 E HN 0.263 nan 8.360 nan 0.000 0.451 368 R N 0.337 120.813 120.500 -0.039 0.000 2.073 368 R HA -0.129 4.211 4.340 0.000 0.000 0.234 368 R C 2.727 179.012 176.300 -0.024 0.000 1.134 368 R CA 1.644 57.723 56.100 -0.034 0.000 0.952 368 R CB -0.641 29.630 30.300 -0.049 0.000 0.850 368 R HN 0.226 nan 8.270 nan 0.000 0.433 369 V N -1.420 118.479 119.914 -0.025 0.000 2.358 369 V HA -0.090 4.030 4.120 0.000 0.000 0.246 369 V C 2.382 178.469 176.094 -0.011 0.000 1.047 369 V CA 1.689 63.978 62.300 -0.018 0.000 1.035 369 V CB -1.093 30.719 31.823 -0.019 0.000 0.658 369 V HN 0.236 nan 8.190 nan 0.000 0.452 370 A N 0.639 123.453 122.820 -0.010 0.000 1.917 370 A HA -0.249 4.071 4.320 0.000 0.000 0.219 370 A C 2.344 179.930 177.584 0.003 0.000 1.182 370 A CA 2.509 54.544 52.037 -0.003 0.000 0.633 370 A CB -0.625 18.373 19.000 -0.003 0.000 0.819 370 A HN 0.647 nan 8.150 nan 0.000 0.448 371 K N -1.284 119.119 120.400 0.006 0.000 2.001 371 K HA -0.045 4.275 4.320 0.000 0.000 0.208 371 K C 1.935 178.543 176.600 0.014 0.000 1.048 371 K CA 1.260 57.558 56.287 0.017 0.000 0.932 371 K CB -0.336 32.179 32.500 0.025 0.000 0.715 371 K HN 0.326 nan 8.250 nan 0.000 0.437 372 L N 0.787 122.012 121.223 0.004 0.000 2.046 372 L HA -0.110 4.230 4.340 0.000 0.000 0.208 372 L C 2.125 178.996 176.870 0.001 0.000 1.077 372 L CA 1.810 56.651 54.840 0.001 0.000 0.747 372 L CB -0.664 41.391 42.059 -0.008 0.000 0.896 372 L HN 0.156 nan 8.230 nan 0.000 0.432 373 A N -1.409 121.410 122.820 -0.001 0.000 1.935 373 A HA 0.122 4.442 4.320 0.000 0.000 0.214 373 A C 2.295 179.880 177.584 0.001 0.000 1.178 373 A CA 0.933 52.969 52.037 -0.001 0.000 0.640 373 A CB -1.187 17.811 19.000 -0.004 0.000 0.825 373 A HN 0.445 nan 8.150 nan 0.000 0.447 374 G N -0.611 108.191 108.800 0.003 0.000 2.432 374 G HA2 0.297 4.257 3.960 0.000 0.000 0.219 374 G HA3 0.297 4.257 3.960 0.000 0.000 0.219 374 G C 1.248 176.151 174.900 0.005 0.000 1.135 374 G CA 0.927 46.029 45.100 0.004 0.000 0.767 374 G HN 1.677 nan 8.290 nan 0.000 0.550 375 G N -1.752 107.053 108.800 0.008 0.000 2.598 375 G HA2 -0.006 3.954 3.960 0.000 0.000 0.244 375 G HA3 -0.006 3.954 3.960 0.000 0.000 0.244 375 G C -0.608 174.298 174.900 0.009 0.000 1.302 375 G CA -0.152 44.953 45.100 0.008 0.000 0.903 375 G HN 1.120 nan 8.290 nan 0.000 0.575 376 V N 0.186 120.103 119.914 0.005 0.000 2.668 376 V HA 0.701 4.821 4.120 0.000 0.000 0.304 376 V C 0.595 176.687 176.094 -0.003 0.000 1.071 376 V CA -0.076 62.225 62.300 0.002 0.000 0.894 376 V CB 1.439 33.265 31.823 0.005 0.000 1.008 376 V HN 2.156 nan 8.190 nan 0.000 0.425 377 A N 4.579 127.395 122.820 -0.007 0.000 2.354 377 A HA 0.689 5.009 4.320 0.000 0.000 0.281 377 A C -0.386 177.190 177.584 -0.015 0.000 1.174 377 A CA -0.231 51.800 52.037 -0.011 0.000 0.828 377 A CB 0.488 19.480 19.000 -0.013 0.000 1.099 377 A HN 0.782 nan 8.150 nan 0.000 0.516 378 V N 5.315 125.221 119.914 -0.013 0.000 2.334 378 V HA 0.265 4.385 4.120 0.000 0.000 0.281 378 V C -0.043 176.041 176.094 -0.016 0.000 1.016 378 V CA -0.140 62.151 62.300 -0.015 0.000 0.832 378 V CB 0.912 32.727 31.823 -0.012 0.000 0.999 378 V HN 0.735 nan 8.190 nan 0.000 0.439 379 I N 5.307 125.865 120.570 -0.020 0.000 2.315 379 I HA 0.356 4.526 4.170 0.000 0.000 0.291 379 I C 0.304 176.410 176.117 -0.018 0.000 1.006 379 I CA -0.351 60.937 61.300 -0.020 0.000 1.265 379 I CB 0.971 38.956 38.000 -0.026 0.000 1.387 379 I HN 0.488 nan 8.210 nan 0.000 0.475 380 K N 6.186 126.578 120.400 -0.014 0.000 2.299 380 K HA 0.371 4.691 4.320 0.000 0.000 0.268 380 K C -0.622 175.971 176.600 -0.011 0.000 1.075 380 K CA -0.631 55.649 56.287 -0.012 0.000 0.936 380 K CB 1.596 34.090 32.500 -0.011 0.000 1.228 380 K HN 0.340 nan 8.250 nan 0.000 0.454 381 V N 2.976 122.883 119.914 -0.012 0.000 2.720 381 V HA -0.083 4.037 4.120 0.000 0.000 0.307 381 V C 1.535 177.624 176.094 -0.008 0.000 1.071 381 V CA 0.417 62.711 62.300 -0.010 0.000 1.199 381 V CB 0.458 32.275 31.823 -0.010 0.000 0.900 381 V HN 0.952 nan 8.190 nan 0.000 0.494 382 G N 2.986 111.781 108.800 -0.008 0.000 2.413 382 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 382 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 382 G C 0.301 175.198 174.900 -0.005 0.000 1.370 382 G CA 0.535 45.631 45.100 -0.006 0.000 1.110 382 G HN 1.289 nan 8.290 nan 0.000 0.596 383 A N -3.032 119.786 122.820 -0.005 0.000 3.117 383 A HA 0.846 5.166 4.320 0.000 0.000 0.158 383 A C 0.385 177.967 177.584 -0.003 0.000 1.138 383 A CA 0.965 52.999 52.037 -0.004 0.000 2.059 383 A CB -0.426 18.572 19.000 -0.004 0.000 2.607 383 A HN 2.625 nan 8.150 nan 0.000 1.059 384 A N -0.484 122.334 122.820 -0.003 0.000 2.419 384 A HA 0.552 4.872 4.320 0.000 0.000 0.262 384 A C 1.029 178.612 177.584 -0.002 0.000 1.352 384 A CA 1.272 53.307 52.037 -0.003 0.000 0.709 384 A CB -2.626 16.373 19.000 -0.003 0.000 1.150 384 A HN 3.521 nan 8.150 nan 0.000 0.329 385 T N -1.573 112.980 114.554 -0.002 0.000 0.552 385 T HA -0.084 4.266 4.350 0.000 0.000 0.773 385 T C 0.328 175.027 174.700 -0.002 0.000 0.992 385 T CA 1.496 63.595 62.100 -0.002 0.000 4.070 385 T CB -1.219 67.648 68.868 -0.001 0.000 2.299 385 T HN 1.991 nan 8.240 nan 0.000 0.397 386 E N 1.476 121.675 120.200 -0.001 0.000 2.171 386 E HA -0.142 4.208 4.350 0.000 0.000 0.197 386 E C 1.994 178.594 176.600 -0.000 0.000 0.997 386 E CA 2.119 58.518 56.400 -0.001 0.000 0.810 386 E CB -0.105 29.594 29.700 -0.001 0.000 0.738 386 E HN 0.678 nan 8.360 nan 0.000 0.467 387 V N 1.044 120.958 119.914 -0.000 0.000 2.244 387 V HA -0.233 3.888 4.120 0.000 0.000 0.244 387 V C 2.114 178.208 176.094 -0.000 0.000 1.042 387 V CA 2.142 64.442 62.300 0.000 0.000 1.006 387 V CB -0.641 31.183 31.823 0.000 0.000 0.641 387 V HN 0.263 nan 8.190 nan 0.000 0.446 388 E N -0.200 120.000 120.200 -0.001 0.000 2.118 388 E HA -0.257 4.093 4.350 0.000 0.000 0.195 388 E C 2.199 178.798 176.600 -0.001 0.000 0.992 388 E CA 1.492 57.891 56.400 -0.001 0.000 0.804 388 E CB -0.267 29.432 29.700 -0.002 0.000 0.741 388 E HN 0.425 nan 8.360 nan 0.000 0.458 389 M N 1.114 120.713 119.600 -0.002 0.000 2.080 389 M HA -0.186 4.294 4.480 0.000 0.000 0.260 389 M C 1.696 177.995 176.300 -0.002 0.000 1.068 389 M CA 1.586 56.884 55.300 -0.002 0.000 1.109 389 M CB -0.159 32.440 32.600 -0.003 0.000 1.342 389 M HN -0.102 nan 8.290 nan 0.000 0.405 390 K N 0.106 120.506 120.400 -0.000 0.000 2.148 390 K HA -0.137 4.183 4.320 0.000 0.000 0.204 390 K C 1.874 178.476 176.600 0.002 0.000 1.050 390 K CA 1.033 57.321 56.287 0.001 0.000 0.942 390 K CB -0.571 31.930 32.500 0.002 0.000 0.724 390 K HN 0.514 nan 8.250 nan 0.000 0.446 391 E N 1.768 121.969 120.200 0.001 0.000 2.107 391 E HA -0.169 4.181 4.350 0.000 0.000 0.191 391 E C 1.913 178.514 176.600 0.001 0.000 0.982 391 E CA 1.068 57.469 56.400 0.002 0.000 0.809 391 E CB 0.142 29.843 29.700 0.001 0.000 0.756 391 E HN 0.201 nan 8.360 nan 0.000 0.459 392 K N 1.034 121.433 120.400 -0.001 0.000 2.057 392 K HA -0.142 4.179 4.320 0.000 0.000 0.206 392 K C 2.363 178.961 176.600 -0.003 0.000 1.050 392 K CA 1.273 57.558 56.287 -0.002 0.000 0.935 392 K CB -0.087 32.411 32.500 -0.004 0.000 0.715 392 K HN -0.073 nan 8.250 nan 0.000 0.439 393 K N 0.220 120.618 120.400 -0.003 0.000 2.152 393 K HA -0.165 4.155 4.320 0.000 0.000 0.206 393 K C 1.855 178.455 176.600 -0.001 0.000 1.048 393 K CA 1.300 57.584 56.287 -0.004 0.000 0.933 393 K CB -0.141 32.358 32.500 -0.003 0.000 0.721 393 K HN 0.246 nan 8.250 nan 0.000 0.447 394 A N 1.392 124.215 122.820 0.005 0.000 1.873 394 A HA -0.121 4.199 4.320 0.000 0.000 0.215 394 A C 2.060 179.652 177.584 0.014 0.000 1.186 394 A CA 1.247 53.292 52.037 0.013 0.000 0.616 394 A CB -0.419 18.589 19.000 0.013 0.000 0.823 394 A HN 0.316 nan 8.150 nan 0.000 0.442 395 R N -0.542 119.962 120.500 0.007 0.000 2.105 395 R HA -0.098 4.242 4.340 0.000 0.000 0.239 395 R C 2.014 178.315 176.300 0.001 0.000 1.135 395 R CA 1.463 57.566 56.100 0.006 0.000 0.967 395 R CB -0.616 29.685 30.300 0.002 0.000 0.861 395 R HN 0.400 nan 8.270 nan 0.000 0.442 396 V N 1.048 120.957 119.914 -0.008 0.000 2.295 396 V HA -0.241 3.879 4.120 0.000 0.000 0.246 396 V C 2.083 178.153 176.094 -0.040 0.000 1.049 396 V CA 1.848 64.135 62.300 -0.022 0.000 1.024 396 V CB -0.441 31.367 31.823 -0.024 0.000 0.648 396 V HN 0.328 nan 8.190 nan 0.000 0.447 397 E N -0.187 119.993 120.200 -0.033 0.000 2.085 397 E HA -0.238 4.112 4.350 0.000 0.000 0.194 397 E C 2.008 178.589 176.600 -0.031 0.000 0.994 397 E CA 1.597 57.959 56.400 -0.063 0.000 0.801 397 E CB -0.093 29.607 29.700 -0.000 0.000 0.743 397 E HN 0.619 nan 8.360 nan 0.000 0.453 398 D N -0.145 120.290 120.400 0.057 0.000 2.084 398 D HA -0.126 4.514 4.640 0.000 0.000 0.196 398 D C 1.933 178.274 176.300 0.067 0.000 0.985 398 D CA 1.237 55.309 54.000 0.120 0.000 0.826 398 D CB -0.333 40.512 40.800 0.076 0.000 0.978 398 D HN 0.178 nan 8.370 nan 0.000 0.456 399 A N 1.118 123.950 122.820 0.020 0.000 1.958 399 A HA -0.206 4.114 4.320 0.000 0.000 0.221 399 A C 2.185 179.762 177.584 -0.012 0.000 1.178 399 A CA 1.218 53.259 52.037 0.006 0.000 0.642 399 A CB -0.753 18.243 19.000 -0.006 0.000 0.816 399 A HN 0.225 nan 8.150 nan 0.000 0.453 400 L N -0.763 120.422 121.223 -0.064 0.000 1.994 400 L HA -0.172 4.168 4.340 0.000 0.000 0.208 400 L C 2.439 179.253 176.870 -0.095 0.000 1.071 400 L CA 2.306 57.076 54.840 -0.117 0.000 0.745 400 L CB -0.833 41.096 42.059 -0.217 0.000 0.892 400 L HN 0.529 nan 8.230 nan 0.000 0.431 401 H N -0.447 118.621 119.070 -0.003 0.000 2.352 401 H HA -0.091 4.465 4.556 0.000 0.000 0.299 401 H C 2.111 177.440 175.328 0.000 0.000 1.097 401 H CA 1.505 57.552 56.048 -0.002 0.000 1.311 401 H CB -0.504 29.256 29.762 -0.004 0.000 1.377 401 H HN 0.514 nan 8.280 nan 0.000 0.504 402 A N 0.458 123.352 122.820 0.125 0.000 1.877 402 A HA -0.149 4.171 4.320 0.000 0.000 0.216 402 A C 2.645 180.255 177.584 0.043 0.000 1.186 402 A CA 2.115 54.193 52.037 0.069 0.000 0.620 402 A CB -0.843 18.186 19.000 0.048 0.000 0.822 402 A HN 0.410 nan 8.150 nan 0.000 0.443 403 T N -0.721 113.849 114.554 0.028 0.000 2.821 403 T HA -0.113 4.237 4.350 0.000 0.000 0.267 403 T C 2.085 176.796 174.700 0.018 0.000 1.046 403 T CA 1.598 63.707 62.100 0.015 0.000 1.139 403 T CB -0.206 68.662 68.868 -0.000 0.000 0.871 403 T HN 0.477 nan 8.240 nan 0.000 0.454 404 R N 1.802 122.315 120.500 0.023 0.000 2.081 404 R HA 0.058 4.398 4.340 0.000 0.000 0.235 404 R C 2.362 178.683 176.300 0.036 0.000 1.131 404 R CA 1.734 57.850 56.100 0.027 0.000 0.960 404 R CB -0.910 29.414 30.300 0.039 0.000 0.856 404 R HN 0.351 nan 8.270 nan 0.000 0.436 405 A N -0.039 122.809 122.820 0.047 0.000 1.929 405 A HA 0.058 4.378 4.320 0.000 0.000 0.216 405 A C 2.324 179.926 177.584 0.030 0.000 1.176 405 A CA 1.472 53.533 52.037 0.041 0.000 0.628 405 A CB -0.910 18.117 19.000 0.046 0.000 0.816 405 A HN 0.464 nan 8.150 nan 0.000 0.444 406 A N -0.589 122.247 122.820 0.027 0.000 1.972 406 A HA 0.019 4.339 4.320 0.000 0.000 0.219 406 A C 2.122 179.716 177.584 0.018 0.000 1.169 406 A CA 1.691 53.740 52.037 0.021 0.000 0.635 406 A CB -0.707 18.304 19.000 0.018 0.000 0.810 406 A HN 0.367 nan 8.150 nan 0.000 0.446 407 V N -0.174 119.751 119.914 0.017 0.000 2.667 407 V HA -0.188 3.932 4.120 0.000 0.000 0.252 407 V C 2.276 178.379 176.094 0.016 0.000 1.065 407 V CA 2.030 64.339 62.300 0.014 0.000 1.083 407 V CB -0.573 31.258 31.823 0.012 0.000 0.692 407 V HN 0.634 nan 8.190 nan 0.000 0.468 408 E N -0.158 120.053 120.200 0.019 0.000 2.122 408 E HA -0.078 4.272 4.350 0.000 0.000 0.190 408 E C 1.372 177.983 176.600 0.018 0.000 0.977 408 E CA 0.978 57.390 56.400 0.020 0.000 0.820 408 E CB 0.143 29.858 29.700 0.024 0.000 0.770 408 E HN 0.638 nan 8.360 nan 0.000 0.462 409 E N -0.613 119.598 120.200 0.019 0.000 2.789 409 E HA 0.224 4.574 4.350 0.000 0.000 0.217 409 E C 0.169 176.778 176.600 0.016 0.000 0.970 409 E CA 0.070 56.480 56.400 0.017 0.000 1.201 409 E CB 1.656 31.366 29.700 0.017 0.000 1.069 409 E HN 0.226 nan 8.360 nan 0.000 0.499 410 G N 1.286 110.095 108.800 0.016 0.000 2.693 410 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 410 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 410 G C -0.219 174.691 174.900 0.016 0.000 1.354 410 G CA -0.383 44.726 45.100 0.015 0.000 0.873 410 G HN 0.552 nan 8.290 nan 0.000 0.562 411 V N -2.745 117.178 119.914 0.015 0.000 3.102 411 V HA 0.987 5.107 4.120 0.000 0.000 0.312 411 V C 0.491 176.594 176.094 0.016 0.000 1.135 411 V CA 0.121 62.430 62.300 0.015 0.000 1.022 411 V CB 1.424 33.255 31.823 0.013 0.000 1.056 411 V HN 2.451 nan 8.190 nan 0.000 0.436 412 V N -1.061 118.862 119.914 0.015 0.000 3.181 412 V HA 0.987 5.107 4.120 0.000 0.000 0.308 412 V C 0.423 176.525 176.094 0.015 0.000 1.214 412 V CA -0.758 61.553 62.300 0.017 0.000 1.053 412 V CB 1.260 33.093 31.823 0.018 0.000 1.069 412 V HN 2.088 nan 8.190 nan 0.000 0.441 413 A N 1.225 124.056 122.820 0.017 0.000 2.537 413 A HA 0.599 4.919 4.320 0.000 0.000 0.260 413 A C 0.949 178.538 177.584 0.007 0.000 1.082 413 A CA 0.721 52.765 52.037 0.012 0.000 0.765 413 A CB -0.779 18.232 19.000 0.018 0.000 1.019 413 A HN 1.910 nan 8.150 nan 0.000 0.507 414 G N 1.389 110.189 108.800 -0.001 0.000 2.485 414 G HA2 0.490 4.450 3.960 0.000 0.000 0.260 414 G HA3 0.490 4.450 3.960 0.000 0.000 0.260 414 G C 1.233 176.129 174.900 -0.006 0.000 1.459 414 G CA -0.022 45.076 45.100 -0.002 0.000 1.060 414 G HN 2.212 nan 8.290 nan 0.000 0.546 415 G N -2.155 106.640 108.800 -0.008 0.000 2.187 415 G HA2 0.195 4.155 3.960 0.000 0.000 0.261 415 G HA3 0.195 4.155 3.960 0.000 0.000 0.261 415 G C 1.546 176.452 174.900 0.010 0.000 1.000 415 G CA 1.270 46.367 45.100 -0.004 0.000 0.718 415 G HN 2.488 nan 8.290 nan 0.000 0.519 416 G N -2.415 106.390 108.800 0.010 0.000 2.184 416 G HA2 -0.101 3.859 3.960 0.000 0.000 0.264 416 G HA3 -0.101 3.859 3.960 0.000 0.000 0.264 416 G C 1.859 176.769 174.900 0.017 0.000 0.975 416 G CA 1.888 46.996 45.100 0.014 0.000 0.642 416 G HN 2.221 nan 8.290 nan 0.000 0.536 417 V N -1.743 118.180 119.914 0.015 0.000 2.719 417 V HA 0.444 4.564 4.120 0.000 0.000 0.252 417 V C 2.737 178.847 176.094 0.026 0.000 1.065 417 V CA 1.915 64.228 62.300 0.021 0.000 1.086 417 V CB -0.524 31.305 31.823 0.011 0.000 0.700 417 V HN 1.396 nan 8.190 nan 0.000 0.467 418 A N 0.794 123.627 122.820 0.022 0.000 1.883 418 A HA -0.084 4.236 4.320 0.000 0.000 0.217 418 A C 2.247 179.846 177.584 0.024 0.000 1.186 418 A CA 2.281 54.333 52.037 0.025 0.000 0.624 418 A CB -0.738 18.274 19.000 0.021 0.000 0.822 418 A HN 0.588 nan 8.150 nan 0.000 0.444 419 L N -0.969 120.267 121.223 0.021 0.000 2.017 419 L HA -0.148 4.192 4.340 0.000 0.000 0.208 419 L C 2.548 179.431 176.870 0.021 0.000 1.073 419 L CA 1.578 56.430 54.840 0.019 0.000 0.745 419 L CB -0.321 41.748 42.059 0.017 0.000 0.894 419 L HN 0.535 nan 8.230 nan 0.000 0.432 420 I N -0.456 120.129 120.570 0.024 0.000 2.394 420 I HA -0.296 3.874 4.170 0.000 0.000 0.251 420 I C 2.749 178.887 176.117 0.034 0.000 1.136 420 I CA 0.931 62.248 61.300 0.027 0.000 1.425 420 I CB 0.018 38.035 38.000 0.028 0.000 1.079 420 I HN 0.191 nan 8.210 nan 0.000 0.425 421 R N 0.452 120.976 120.500 0.040 0.000 2.066 421 R HA -0.116 4.224 4.340 0.000 0.000 0.232 421 R C 2.047 178.369 176.300 0.037 0.000 1.131 421 R CA 2.127 58.256 56.100 0.048 0.000 0.955 421 R CB -1.105 29.228 30.300 0.055 0.000 0.851 421 R HN 0.250 nan 8.270 nan 0.000 0.432 422 V N 0.901 120.833 119.914 0.030 0.000 2.332 422 V HA -0.229 3.891 4.120 0.000 0.000 0.248 422 V C 2.274 178.380 176.094 0.020 0.000 1.055 422 V CA 2.059 64.373 62.300 0.023 0.000 1.038 422 V CB -0.749 31.085 31.823 0.019 0.000 0.651 422 V HN 0.593 nan 8.190 nan 0.000 0.450 423 A N 0.137 122.969 122.820 0.020 0.000 1.930 423 A HA -0.181 4.140 4.320 0.000 0.000 0.217 423 A C 2.512 180.106 177.584 0.018 0.000 1.175 423 A CA 1.955 54.002 52.037 0.017 0.000 0.627 423 A CB -0.764 18.245 19.000 0.016 0.000 0.815 423 A HN 0.715 nan 8.150 nan 0.000 0.443 424 S N 0.071 115.786 115.700 0.024 0.000 2.440 424 S HA -0.171 4.299 4.470 0.000 0.000 0.238 424 S C 1.597 176.209 174.600 0.021 0.000 1.010 424 S CA 1.570 59.785 58.200 0.025 0.000 0.972 424 S CB -0.370 62.850 63.200 0.034 0.000 0.774 424 S HN 0.632 nan 8.310 nan 0.000 0.501 425 K N 0.532 120.944 120.400 0.020 0.000 2.361 425 K HA 0.282 4.602 4.320 0.000 0.000 0.196 425 K C 0.920 177.528 176.600 0.012 0.000 1.039 425 K CA 0.335 56.632 56.287 0.016 0.000 1.001 425 K CB -0.098 32.412 32.500 0.017 0.000 0.795 425 K HN 0.426 nan 8.250 nan 0.000 0.495 426 L N 0.710 121.940 121.223 0.011 0.000 2.728 426 L HA 0.211 4.551 4.340 0.000 0.000 0.235 426 L C 1.753 178.627 176.870 0.008 0.000 1.197 426 L CA -0.313 54.532 54.840 0.009 0.000 0.992 426 L CB -0.075 41.989 42.059 0.008 0.000 1.263 426 L HN 0.051 nan 8.230 nan 0.000 0.484 427 A N -0.037 122.788 122.820 0.008 0.000 2.076 427 A HA -0.185 4.135 4.320 0.000 0.000 0.220 427 A C 1.584 179.171 177.584 0.005 0.000 1.160 427 A CA 1.627 53.668 52.037 0.007 0.000 0.653 427 A CB -0.172 18.833 19.000 0.008 0.000 0.801 427 A HN 0.396 nan 8.150 nan 0.000 0.455 428 D N -1.329 119.074 120.400 0.005 0.000 2.369 428 D HA 0.158 4.798 4.640 0.000 0.000 0.211 428 D C 0.185 176.487 176.300 0.003 0.000 1.077 428 D CA -0.309 53.693 54.000 0.004 0.000 0.842 428 D CB -0.012 40.789 40.800 0.003 0.000 0.947 428 D HN 0.342 nan 8.370 nan 0.000 0.509 429 L N 2.176 123.401 121.223 0.003 0.000 2.540 429 L HA 0.042 4.382 4.340 0.000 0.000 0.276 429 L C 0.148 177.020 176.870 0.002 0.000 1.212 429 L CA 0.653 55.495 54.840 0.003 0.000 0.893 429 L CB 0.106 42.166 42.059 0.003 0.000 1.138 429 L HN -0.217 nan 8.230 nan 0.000 0.491 430 R N 3.243 123.744 120.500 0.002 0.000 2.867 430 R HA 0.696 5.036 4.340 0.000 0.000 0.268 430 R C -0.111 176.190 176.300 0.001 0.000 1.014 430 R CA -0.302 55.799 56.100 0.001 0.000 0.946 430 R CB 1.480 31.780 30.300 0.001 0.000 1.208 430 R HN 0.799 nan 8.270 nan 0.000 0.477 431 G N -0.327 108.473 108.800 0.001 0.000 3.008 431 G HA2 0.201 4.161 3.960 0.000 0.000 0.181 431 G HA3 0.201 4.161 3.960 0.000 0.000 0.181 431 G C 0.061 174.961 174.900 0.000 0.000 1.309 431 G CA -0.184 44.917 45.100 0.000 0.000 1.009 431 G HN 0.418 nan 8.290 nan 0.000 0.584 432 Q N -0.560 119.240 119.800 0.000 0.000 2.376 432 Q HA 0.148 4.489 4.340 0.000 0.000 0.206 432 Q C -0.007 175.994 176.000 0.000 0.000 0.921 432 Q CA 0.634 56.438 55.803 0.000 0.000 0.911 432 Q CB 0.239 28.977 28.738 0.000 0.000 1.032 432 Q HN 0.623 nan 8.270 nan 0.000 0.510 433 N N -1.987 116.713 118.700 0.001 0.000 2.972 433 N HA 0.084 4.824 4.740 0.000 0.000 0.262 433 N C -0.071 175.440 175.510 0.001 0.000 1.478 433 N CA -0.610 52.440 53.050 0.001 0.000 0.841 433 N CB 0.486 38.973 38.487 0.001 0.000 1.512 433 N HN -0.360 nan 8.380 nan 0.000 0.548 434 E N -0.194 120.006 120.200 0.001 0.000 2.110 434 E HA -0.133 4.217 4.350 0.000 0.000 0.193 434 E C 0.315 176.916 176.600 0.001 0.000 0.988 434 E CA 1.129 57.530 56.400 0.001 0.000 0.804 434 E CB -0.280 29.421 29.700 0.001 0.000 0.745 434 E HN 0.567 nan 8.360 nan 0.000 0.458 435 D N 0.521 120.922 120.400 0.001 0.000 2.097 435 D HA -0.157 4.483 4.640 0.000 0.000 0.195 435 D C 1.970 178.272 176.300 0.002 0.000 0.989 435 D CA 0.911 54.912 54.000 0.002 0.000 0.827 435 D CB -0.175 40.626 40.800 0.002 0.000 0.966 435 D HN 0.277 nan 8.370 nan 0.000 0.456 436 Q N 0.105 119.906 119.800 0.002 0.000 2.170 436 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 436 Q C 1.830 177.831 176.000 0.002 0.000 0.976 436 Q CA 0.740 56.544 55.803 0.001 0.000 0.858 436 Q CB 0.063 28.801 28.738 0.001 0.000 0.907 436 Q HN 0.246 nan 8.270 nan 0.000 0.433 437 N N -0.215 118.486 118.700 0.001 0.000 2.142 437 N HA -0.120 4.620 4.740 0.000 0.000 0.186 437 N C 1.844 177.355 175.510 0.002 0.000 1.023 437 N CA 1.009 54.060 53.050 0.002 0.000 0.852 437 N CB -0.270 38.218 38.487 0.002 0.000 0.998 437 N HN 0.057 nan 8.380 nan 0.000 0.424 438 V N 1.107 121.023 119.914 0.002 0.000 2.343 438 V HA -0.168 3.952 4.120 0.000 0.000 0.247 438 V C 2.488 178.583 176.094 0.003 0.000 1.051 438 V CA 2.030 64.332 62.300 0.002 0.000 1.036 438 V CB -1.300 30.524 31.823 0.002 0.000 0.654 438 V HN 0.334 nan 8.190 nan 0.000 0.451 439 G N 0.063 108.864 108.800 0.003 0.000 2.476 439 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 439 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 439 G C 1.565 176.467 174.900 0.003 0.000 1.164 439 G CA 1.249 46.351 45.100 0.003 0.000 0.768 439 G HN 0.492 nan 8.290 nan 0.000 0.560 440 I N 0.323 120.894 120.570 0.002 0.000 2.208 440 I HA -0.163 4.007 4.170 0.000 0.000 0.245 440 I C 2.702 178.821 176.117 0.003 0.000 1.097 440 I CA 1.129 62.430 61.300 0.002 0.000 1.363 440 I CB -0.154 37.847 38.000 0.002 0.000 1.051 440 I HN 0.038 nan 8.210 nan 0.000 0.413 441 K N 0.506 120.908 120.400 0.004 0.000 2.148 441 K HA -0.052 4.268 4.320 0.000 0.000 0.204 441 K C 2.128 178.730 176.600 0.004 0.000 1.050 441 K CA 0.904 57.193 56.287 0.004 0.000 0.942 441 K CB -0.571 31.931 32.500 0.004 0.000 0.724 441 K HN 0.219 nan 8.250 nan 0.000 0.446 442 V N 1.616 121.532 119.914 0.004 0.000 2.295 442 V HA -0.244 3.876 4.120 0.000 0.000 0.246 442 V C 2.461 178.558 176.094 0.006 0.000 1.049 442 V CA 2.023 64.326 62.300 0.005 0.000 1.024 442 V CB -0.724 31.102 31.823 0.005 0.000 0.648 442 V HN 0.283 nan 8.190 nan 0.000 0.447 443 A N -0.308 122.515 122.820 0.005 0.000 1.873 443 A HA -0.120 4.200 4.320 0.000 0.000 0.215 443 A C 2.189 179.777 177.584 0.006 0.000 1.186 443 A CA 1.646 53.686 52.037 0.006 0.000 0.616 443 A CB -0.543 18.460 19.000 0.004 0.000 0.823 443 A HN 0.487 nan 8.150 nan 0.000 0.442 444 L N -1.157 120.070 121.223 0.006 0.000 2.083 444 L HA -0.177 4.163 4.340 0.000 0.000 0.209 444 L C 2.815 179.690 176.870 0.008 0.000 1.083 444 L CA 1.690 56.534 54.840 0.008 0.000 0.752 444 L CB -0.505 41.559 42.059 0.008 0.000 0.899 444 L HN 0.446 nan 8.230 nan 0.000 0.433 445 R N 0.261 120.765 120.500 0.007 0.000 2.075 445 R HA -0.139 4.201 4.340 0.000 0.000 0.232 445 R C 2.377 178.681 176.300 0.007 0.000 1.126 445 R CA 1.309 57.413 56.100 0.007 0.000 0.963 445 R CB -0.177 30.126 30.300 0.005 0.000 0.858 445 R HN 0.333 nan 8.270 nan 0.000 0.435 446 A N 0.792 123.617 122.820 0.007 0.000 1.933 446 A HA -0.155 4.165 4.320 0.000 0.000 0.218 446 A C 2.077 179.666 177.584 0.009 0.000 1.175 446 A CA 1.366 53.408 52.037 0.008 0.000 0.628 446 A CB -0.420 18.586 19.000 0.009 0.000 0.814 446 A HN 0.339 nan 8.150 nan 0.000 0.444 447 M N -0.457 119.149 119.600 0.010 0.000 2.623 447 M HA -0.156 4.324 4.480 0.000 0.000 0.258 447 M C 1.253 177.560 176.300 0.012 0.000 1.067 447 M CA 1.127 56.434 55.300 0.012 0.000 1.068 447 M CB -0.301 32.307 32.600 0.012 0.000 1.409 447 M HN 0.486 nan 8.290 nan 0.000 0.504 448 E N -0.262 119.944 120.200 0.010 0.000 2.452 448 E HA 0.083 4.433 4.350 0.000 0.000 0.197 448 E C 2.031 178.634 176.600 0.005 0.000 1.022 448 E CA 0.299 56.703 56.400 0.008 0.000 0.890 448 E CB 0.156 29.860 29.700 0.007 0.000 0.918 448 E HN 0.480 nan 8.360 nan 0.000 0.496 449 A N 2.442 125.266 122.820 0.006 0.000 1.892 449 A HA -0.145 4.176 4.320 0.000 0.000 0.218 449 A C -0.328 177.258 177.584 0.004 0.000 1.188 449 A CA 1.383 53.422 52.037 0.004 0.000 0.631 449 A CB -1.434 17.570 19.000 0.006 0.000 0.822 449 A HN 0.119 nan 8.150 nan 0.000 0.447 450 P HA -0.172 nan 4.420 nan 0.000 0.214 450 P C 1.845 179.150 177.300 0.008 0.000 1.163 450 P CA 0.904 64.009 63.100 0.008 0.000 0.883 450 P CB -0.132 31.575 31.700 0.011 0.000 0.788 451 L N -0.680 120.547 121.223 0.008 0.000 1.989 451 L HA -0.227 4.113 4.340 0.000 0.000 0.211 451 L C 2.474 179.340 176.870 -0.006 0.000 1.071 451 L CA 1.935 56.779 54.840 0.007 0.000 0.749 451 L CB -0.430 41.632 42.059 0.005 0.000 0.890 451 L HN -0.104 nan 8.230 nan 0.000 0.431 452 R N -0.684 119.809 120.500 -0.013 0.000 2.103 452 R HA -0.276 4.064 4.340 0.000 0.000 0.242 452 R C 2.240 178.530 176.300 -0.015 0.000 1.142 452 R CA 1.985 58.072 56.100 -0.022 0.000 0.960 452 R CB -0.329 29.962 30.300 -0.015 0.000 0.858 452 R HN 0.390 nan 8.270 nan 0.000 0.439 453 Q N 0.945 120.741 119.800 -0.005 0.000 2.079 453 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 453 Q C 1.847 177.848 176.000 0.003 0.000 0.974 453 Q CA 1.484 57.286 55.803 -0.002 0.000 0.840 453 Q CB -0.117 28.622 28.738 0.001 0.000 0.898 453 Q HN 0.353 nan 8.270 nan 0.000 0.430 454 I N -0.621 119.954 120.570 0.009 0.000 2.163 454 I HA -0.284 3.886 4.170 0.000 0.000 0.243 454 I C 2.019 178.155 176.117 0.031 0.000 1.085 454 I CA 1.053 62.367 61.300 0.022 0.000 1.347 454 I CB -0.314 37.706 38.000 0.033 0.000 1.044 454 I HN 0.081 nan 8.210 nan 0.000 0.408 455 V N 0.614 120.536 119.914 0.013 0.000 2.343 455 V HA -0.271 3.849 4.120 0.000 0.000 0.247 455 V C 2.372 178.461 176.094 -0.009 0.000 1.051 455 V CA 1.610 63.903 62.300 -0.012 0.000 1.036 455 V CB -0.507 31.246 31.823 -0.117 0.000 0.654 455 V HN 0.361 nan 8.190 nan 0.000 0.451 456 L N 0.744 121.959 121.223 -0.012 0.000 2.083 456 L HA -0.135 4.205 4.340 0.000 0.000 0.209 456 L C 2.169 179.040 176.870 0.003 0.000 1.083 456 L CA 1.893 56.729 54.840 -0.007 0.000 0.752 456 L CB -0.825 41.230 42.059 -0.008 0.000 0.899 456 L HN 0.306 nan 8.230 nan 0.000 0.433 457 N N -1.106 117.599 118.700 0.008 0.000 2.289 457 N HA -0.158 4.582 4.740 0.000 0.000 0.184 457 N C 1.715 177.234 175.510 0.015 0.000 1.016 457 N CA 1.556 54.612 53.050 0.010 0.000 0.872 457 N CB -0.666 37.827 38.487 0.009 0.000 0.973 457 N HN 0.426 nan 8.380 nan 0.000 0.433 458 C N -0.536 118.780 119.300 0.027 0.000 2.500 458 C HA 0.232 4.692 4.460 0.000 0.000 0.273 458 C C 1.644 176.653 174.990 0.030 0.000 1.428 458 C CA 0.400 59.441 59.018 0.038 0.000 1.766 458 C CB -1.150 26.639 27.740 0.081 0.000 1.817 458 C HN 0.627 nan 8.230 nan 0.000 0.543 459 G N 0.898 109.709 108.800 0.018 0.000 2.137 459 G HA2 -0.155 3.805 3.960 0.000 0.000 0.237 459 G HA3 -0.155 3.805 3.960 0.000 0.000 0.237 459 G C -0.192 174.715 174.900 0.012 0.000 1.002 459 G CA 0.153 45.261 45.100 0.013 0.000 0.702 459 G HN 0.506 nan 8.290 nan 0.000 0.515 460 E N -0.028 120.176 120.200 0.005 0.000 2.405 460 E HA 0.456 4.807 4.350 0.000 0.000 0.249 460 E C 0.059 176.639 176.600 -0.033 0.000 1.028 460 E CA -0.724 55.669 56.400 -0.012 0.000 0.897 460 E CB 0.679 30.361 29.700 -0.030 0.000 1.262 460 E HN 0.459 nan 8.360 nan 0.000 0.442 461 E N 1.479 121.651 120.200 -0.047 0.000 2.046 461 E HA 0.157 4.507 4.350 0.000 0.000 0.279 461 E C -1.808 174.750 176.600 -0.070 0.000 0.989 461 E CA -1.676 54.698 56.400 -0.044 0.000 0.798 461 E CB 1.124 30.808 29.700 -0.026 0.000 1.086 461 E HN 0.114 nan 8.360 nan 0.000 0.399 462 P HA -0.238 nan 4.420 nan 0.000 0.215 462 P C 1.195 178.463 177.300 -0.054 0.000 1.163 462 P CA 1.278 64.338 63.100 -0.067 0.000 0.894 462 P CB 0.293 31.969 31.700 -0.041 0.000 0.791 463 S N -0.803 114.877 115.700 -0.034 0.000 2.374 463 S HA -0.147 4.323 4.470 0.000 0.000 0.227 463 S C 1.963 176.550 174.600 -0.021 0.000 1.037 463 S CA 1.643 59.830 58.200 -0.021 0.000 1.024 463 S CB -1.306 61.886 63.200 -0.014 0.000 0.861 463 S HN -0.033 nan 8.310 nan 0.000 0.456 464 V N 1.169 121.067 119.914 -0.027 0.000 2.283 464 V HA -0.105 4.015 4.120 0.000 0.000 0.243 464 V C 2.328 178.415 176.094 -0.012 0.000 1.039 464 V CA 1.373 63.663 62.300 -0.016 0.000 1.016 464 V CB -0.881 30.935 31.823 -0.012 0.000 0.650 464 V HN 0.342 nan 8.190 nan 0.000 0.449 465 V N 0.603 120.477 119.914 -0.067 0.000 2.343 465 V HA -0.262 3.858 4.120 0.000 0.000 0.247 465 V C 2.770 178.857 176.094 -0.011 0.000 1.051 465 V CA 2.086 64.330 62.300 -0.093 0.000 1.036 465 V CB -1.239 30.308 31.823 -0.460 0.000 0.654 465 V HN 0.549 nan 8.190 nan 0.000 0.451 466 A N 0.363 123.163 122.820 -0.033 0.000 1.902 466 A HA -0.292 4.028 4.320 0.000 0.000 0.217 466 A C 2.077 179.678 177.584 0.029 0.000 1.181 466 A CA 2.338 54.376 52.037 0.001 0.000 0.623 466 A CB -0.862 18.133 19.000 -0.009 0.000 0.818 466 A HN 0.603 nan 8.150 nan 0.000 0.443 467 N N -0.640 118.072 118.700 0.020 0.000 2.120 467 N HA -0.117 4.623 4.740 0.000 0.000 0.188 467 N C 1.674 177.209 175.510 0.041 0.000 1.024 467 N CA 2.272 55.336 53.050 0.023 0.000 0.852 467 N CB -0.339 38.153 38.487 0.008 0.000 1.003 467 N HN 0.413 nan 8.380 nan 0.000 0.424 468 T N -0.655 113.931 114.554 0.053 0.000 2.770 468 T HA -0.027 4.323 4.350 0.000 0.000 0.263 468 T C 1.963 176.773 174.700 0.183 0.000 1.039 468 T CA 1.058 63.193 62.100 0.058 0.000 1.142 468 T CB -0.375 68.455 68.868 -0.063 0.000 0.868 468 T HN -0.002 nan 8.240 nan 0.000 0.435 469 V N 1.698 121.735 119.914 0.206 0.000 2.343 469 V HA -0.180 3.940 4.120 0.000 0.000 0.247 469 V C 2.455 178.665 176.094 0.194 0.000 1.051 469 V CA 1.566 63.989 62.300 0.204 0.000 1.036 469 V CB -0.491 31.402 31.823 0.117 0.000 0.654 469 V HN 0.465 nan 8.190 nan 0.000 0.451 470 K N 0.125 120.598 120.400 0.122 0.000 2.148 470 K HA -0.090 4.231 4.320 0.000 0.000 0.204 470 K C 2.229 178.883 176.600 0.090 0.000 1.050 470 K CA 1.265 57.606 56.287 0.091 0.000 0.942 470 K CB -0.547 31.985 32.500 0.055 0.000 0.724 470 K HN 0.572 nan 8.250 nan 0.000 0.446 471 G N 1.188 110.043 108.800 0.092 0.000 2.432 471 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 471 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 471 G C 0.860 175.783 174.900 0.038 0.000 1.135 471 G CA 0.885 46.016 45.100 0.052 0.000 0.767 471 G HN 0.390 nan 8.290 nan 0.000 0.550 472 G N -0.203 108.665 108.800 0.113 0.000 2.531 472 G HA2 0.492 4.452 3.960 0.000 0.000 0.253 472 G HA3 0.492 4.452 3.960 0.000 0.000 0.253 472 G C -0.548 174.405 174.900 0.089 0.000 1.439 472 G CA 0.347 45.454 45.100 0.013 0.000 1.056 472 G HN 0.423 nan 8.290 nan 0.000 0.555 473 D N -3.593 116.861 120.400 0.089 0.000 2.677 473 D HA 0.522 5.162 4.640 0.000 0.000 0.298 473 D C 0.645 177.017 176.300 0.118 0.000 1.250 473 D CA 0.448 54.503 54.000 0.092 0.000 0.888 473 D CB 0.573 41.394 40.800 0.036 0.000 1.397 473 D HN 1.696 nan 8.370 nan 0.000 0.461 474 G N 0.464 109.316 108.800 0.085 0.000 2.550 474 G HA2 -0.299 3.661 3.960 0.000 0.000 0.277 474 G HA3 -0.299 3.661 3.960 0.000 0.000 0.277 474 G C -0.064 174.898 174.900 0.104 0.000 1.190 474 G CA 0.413 45.562 45.100 0.082 0.000 0.971 474 G HN 0.740 nan 8.290 nan 0.000 0.559 475 N N 0.055 118.819 118.700 0.107 0.000 2.451 475 N HA 0.372 5.112 4.740 0.000 0.000 0.264 475 N C -0.290 175.301 175.510 0.135 0.000 1.167 475 N CA -0.087 53.020 53.050 0.096 0.000 0.898 475 N CB 0.360 38.885 38.487 0.062 0.000 1.176 475 N HN 0.545 nan 8.380 nan 0.000 0.507 476 Y N 0.931 121.265 120.300 0.057 0.000 2.393 476 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 476 Y C 0.675 176.645 175.900 0.116 0.000 1.029 476 Y CA -0.298 57.852 58.100 0.083 0.000 1.239 476 Y CB 0.060 38.566 38.460 0.077 0.000 1.170 476 Y HN 0.111 nan 8.280 nan 0.000 0.515 477 G N 4.169 112.731 108.800 -0.397 0.000 2.911 477 G HA2 0.258 4.218 3.960 0.000 0.000 0.299 477 G HA3 0.258 4.218 3.960 0.000 0.000 0.299 477 G C -2.396 172.343 174.900 -0.269 0.000 1.283 477 G CA -0.901 44.032 45.100 -0.278 0.000 0.805 477 G HN 0.524 nan 8.290 nan 0.000 0.548 478 Y N 1.589 121.690 120.300 -0.332 0.000 2.334 478 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 478 Y C -0.017 175.688 175.900 -0.326 0.000 0.960 478 Y CA -1.303 56.486 58.100 -0.518 0.000 1.164 478 Y CB 1.323 39.457 38.460 -0.543 0.000 1.155 478 Y HN 0.411 nan 8.280 nan 0.000 0.478 479 N N 4.994 123.275 118.700 -0.699 0.000 2.402 479 N HA 0.100 4.840 4.740 0.000 0.000 0.259 479 N C 0.637 175.690 175.510 -0.761 0.000 1.167 479 N CA 0.684 53.420 53.050 -0.523 0.000 0.949 479 N CB 1.301 39.566 38.487 -0.369 0.000 1.212 479 N HN 0.939 nan 8.380 nan 0.000 0.493 480 A N 3.923 126.459 122.820 -0.474 0.000 2.019 480 A HA -0.071 4.249 4.320 0.000 0.000 0.219 480 A C 2.059 179.505 177.584 -0.229 0.000 1.164 480 A CA 1.663 53.517 52.037 -0.305 0.000 0.644 480 A CB -0.410 18.569 19.000 -0.035 0.000 0.805 480 A HN 0.720 nan 8.150 nan 0.000 0.449 481 A N -0.178 122.520 122.820 -0.204 0.000 1.832 481 A HA -0.085 4.235 4.320 0.000 0.000 0.214 481 A C 2.429 179.923 177.584 -0.150 0.000 1.200 481 A CA 2.453 54.408 52.037 -0.136 0.000 0.610 481 A CB -1.356 17.580 19.000 -0.107 0.000 0.842 481 A HN 0.802 nan 8.150 nan 0.000 0.444 482 T N -2.884 111.556 114.554 -0.191 0.000 3.088 482 T HA 0.125 4.475 4.350 0.000 0.000 0.259 482 T C 0.319 174.894 174.700 -0.209 0.000 1.122 482 T CA 0.888 62.890 62.100 -0.163 0.000 1.095 482 T CB -0.462 68.322 68.868 -0.140 0.000 0.930 482 T HN 0.590 nan 8.240 nan 0.000 0.508 483 E N 1.199 121.172 120.200 -0.378 0.000 2.320 483 E HA -0.130 4.220 4.350 0.000 0.000 0.234 483 E C -0.839 175.550 176.600 -0.351 0.000 1.183 483 E CA 0.411 56.536 56.400 -0.458 0.000 0.713 483 E CB -0.909 28.733 29.700 -0.096 0.000 1.226 483 E HN 0.660 nan 8.360 nan 0.000 0.382 484 E N -0.382 119.528 120.200 -0.483 0.000 2.356 484 E HA 0.350 4.700 4.350 0.000 0.000 0.275 484 E C -0.643 175.780 176.600 -0.296 0.000 0.904 484 E CA -0.708 55.569 56.400 -0.205 0.000 0.757 484 E CB 1.032 30.683 29.700 -0.082 0.000 1.232 484 E HN 0.033 nan 8.360 nan 0.000 0.442 485 Y N 0.137 120.429 120.300 -0.014 0.000 2.340 485 Y HA 0.652 5.202 4.550 0.000 0.000 0.327 485 Y C 1.307 177.204 175.900 -0.004 0.000 1.321 485 Y CA 0.581 58.652 58.100 -0.048 0.000 1.433 485 Y CB 1.360 39.843 38.460 0.039 0.000 1.373 485 Y HN 0.716 nan 8.280 nan 0.000 0.538 486 G N 0.184 109.066 108.800 0.137 0.000 2.352 486 G HA2 -0.054 3.906 3.960 0.000 0.000 0.283 486 G HA3 -0.054 3.906 3.960 0.000 0.000 0.283 486 G C -1.810 173.178 174.900 0.147 0.000 1.308 486 G CA -1.185 44.036 45.100 0.202 0.000 0.892 486 G HN 0.577 nan 8.290 nan 0.000 0.504 487 N N 1.045 119.825 118.700 0.133 0.000 2.411 487 N HA 0.163 4.903 4.740 0.000 0.000 0.259 487 N C 1.754 177.285 175.510 0.035 0.000 1.103 487 N CA -0.519 52.593 53.050 0.102 0.000 0.954 487 N CB 0.842 39.383 38.487 0.091 0.000 1.085 487 N HN 0.393 nan 8.380 nan 0.000 0.485 488 M N 3.547 123.155 119.600 0.014 0.000 2.149 488 M HA -0.155 4.325 4.480 0.000 0.000 0.261 488 M C 1.621 177.919 176.300 -0.004 0.000 1.064 488 M CA 1.114 56.406 55.300 -0.014 0.000 1.102 488 M CB -0.560 32.030 32.600 -0.016 0.000 1.369 488 M HN 0.564 nan 8.290 nan 0.000 0.408 489 I N 0.183 120.761 120.570 0.013 0.000 2.233 489 I HA -0.234 3.936 4.170 0.000 0.000 0.243 489 I C 1.923 178.045 176.117 0.009 0.000 1.093 489 I CA 1.274 62.581 61.300 0.011 0.000 1.380 489 I CB -1.483 36.528 38.000 0.018 0.000 1.067 489 I HN 0.244 nan 8.210 nan 0.000 0.413 490 D N 0.877 121.287 120.400 0.016 0.000 2.144 490 D HA -0.159 4.481 4.640 0.000 0.000 0.199 490 D C 2.186 178.488 176.300 0.003 0.000 0.984 490 D CA 1.206 55.214 54.000 0.013 0.000 0.834 490 D CB -0.132 40.682 40.800 0.023 0.000 0.955 490 D HN 0.332 nan 8.370 nan 0.000 0.465 491 M N -0.372 119.226 119.600 -0.004 0.000 2.686 491 M HA 0.072 4.552 4.480 0.000 0.000 0.246 491 M C 0.981 177.266 176.300 -0.024 0.000 1.096 491 M CA 0.570 55.858 55.300 -0.020 0.000 1.076 491 M CB 0.179 32.756 32.600 -0.039 0.000 1.504 491 M HN 0.038 nan 8.290 nan 0.000 0.524 492 G N 2.219 111.010 108.800 -0.015 0.000 2.221 492 G HA2 -0.250 3.711 3.960 0.000 0.000 0.265 492 G HA3 -0.250 3.711 3.960 0.000 0.000 0.265 492 G C -0.072 174.816 174.900 -0.020 0.000 1.041 492 G CA -0.131 44.961 45.100 -0.014 0.000 0.807 492 G HN 0.542 nan 8.290 nan 0.000 0.502 493 I N 0.586 121.142 120.570 -0.024 0.000 2.428 493 I HA 0.538 4.708 4.170 0.000 0.000 0.279 493 I C 0.092 176.198 176.117 -0.017 0.000 1.040 493 I CA -0.902 60.381 61.300 -0.029 0.000 1.171 493 I CB 0.729 38.700 38.000 -0.050 0.000 1.312 493 I HN 0.218 nan 8.210 nan 0.000 0.470 494 L N 3.477 124.694 121.223 -0.009 0.000 2.479 494 L HA 0.774 5.114 4.340 0.000 0.000 0.255 494 L C -1.427 175.445 176.870 0.003 0.000 1.026 494 L CA -0.720 54.120 54.840 -0.001 0.000 0.842 494 L CB 1.612 43.673 42.059 0.003 0.000 1.444 494 L HN 0.062 nan 8.230 nan 0.000 0.409 495 D N -0.275 120.129 120.400 0.008 0.000 2.575 495 D HA 0.501 5.141 4.640 0.000 0.000 0.236 495 D C -2.788 173.521 176.300 0.015 0.000 1.075 495 D CA -1.299 52.708 54.000 0.011 0.000 0.860 495 D CB 2.429 43.236 40.800 0.012 0.000 1.475 495 D HN 0.370 nan 8.370 nan 0.000 0.474 496 P HA 0.061 nan 4.420 nan 0.000 0.267 496 P C 0.859 178.172 177.300 0.021 0.000 1.205 496 P CA 0.136 63.249 63.100 0.021 0.000 0.765 496 P CB 0.560 32.276 31.700 0.026 0.000 0.828 497 T N 2.576 117.142 114.554 0.019 0.000 2.760 497 T HA -0.243 4.107 4.350 0.000 0.000 0.269 497 T C 1.602 176.314 174.700 0.021 0.000 1.047 497 T CA 1.426 63.537 62.100 0.018 0.000 1.139 497 T CB -0.277 68.601 68.868 0.016 0.000 0.855 497 T HN 0.502 nan 8.240 nan 0.000 0.471 498 K N 0.486 120.900 120.400 0.024 0.000 2.057 498 K HA -0.055 4.265 4.320 0.000 0.000 0.207 498 K C 2.377 178.998 176.600 0.036 0.000 1.049 498 K CA 1.075 57.380 56.287 0.029 0.000 0.931 498 K CB -0.395 32.124 32.500 0.032 0.000 0.714 498 K HN 0.237 nan 8.250 nan 0.000 0.440 499 V N 0.788 120.722 119.914 0.033 0.000 2.358 499 V HA -0.200 3.920 4.120 0.000 0.000 0.246 499 V C 1.732 177.849 176.094 0.038 0.000 1.047 499 V CA 2.487 64.808 62.300 0.036 0.000 1.035 499 V CB -0.386 31.453 31.823 0.026 0.000 0.658 499 V HN 0.448 nan 8.190 nan 0.000 0.452 500 T N 0.239 114.811 114.554 0.029 0.000 2.777 500 T HA -0.179 4.171 4.350 0.000 0.000 0.266 500 T C 1.943 176.659 174.700 0.028 0.000 1.040 500 T CA 1.925 64.041 62.100 0.027 0.000 1.141 500 T CB -0.331 68.549 68.868 0.020 0.000 0.868 500 T HN 0.551 nan 8.240 nan 0.000 0.444 501 R N 0.852 121.365 120.500 0.023 0.000 2.073 501 R HA -0.082 4.258 4.340 0.000 0.000 0.234 501 R C 2.548 178.855 176.300 0.011 0.000 1.134 501 R CA 1.765 57.871 56.100 0.010 0.000 0.952 501 R CB -0.333 29.970 30.300 0.004 0.000 0.850 501 R HN 0.219 nan 8.270 nan 0.000 0.433 502 S N 0.391 116.119 115.700 0.047 0.000 2.368 502 S HA -0.092 4.378 4.470 0.000 0.000 0.224 502 S C 1.973 176.683 174.600 0.184 0.000 1.029 502 S CA 1.036 59.303 58.200 0.112 0.000 0.988 502 S CB -0.184 63.137 63.200 0.201 0.000 0.838 502 S HN 0.572 nan 8.310 nan 0.000 0.462 503 A N 1.480 124.377 122.820 0.128 0.000 1.883 503 A HA -0.090 4.230 4.320 0.000 0.000 0.217 503 A C 2.134 179.773 177.584 0.092 0.000 1.186 503 A CA 1.526 53.632 52.037 0.115 0.000 0.624 503 A CB -0.770 18.267 19.000 0.062 0.000 0.822 503 A HN 0.420 nan 8.150 nan 0.000 0.444 504 L N -0.213 121.040 121.223 0.049 0.000 2.027 504 L HA -0.178 4.162 4.340 0.000 0.000 0.206 504 L C 2.497 179.368 176.870 0.003 0.000 1.074 504 L CA 2.377 57.231 54.840 0.024 0.000 0.745 504 L CB -0.853 41.212 42.059 0.009 0.000 0.898 504 L HN 0.515 nan 8.230 nan 0.000 0.433 505 Q N -1.830 117.944 119.800 -0.043 0.000 2.084 505 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 505 Q C 2.159 178.067 176.000 -0.152 0.000 0.978 505 Q CA 1.958 57.682 55.803 -0.131 0.000 0.844 505 Q CB -0.309 28.291 28.738 -0.230 0.000 0.898 505 Q HN 0.513 nan 8.270 nan 0.000 0.426 506 Y N 0.150 120.449 120.300 -0.002 0.000 2.242 506 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 506 Y C 2.311 178.209 175.900 -0.002 0.000 1.137 506 Y CA 0.933 59.032 58.100 -0.003 0.000 1.181 506 Y CB -0.507 37.950 38.460 -0.006 0.000 0.989 506 Y HN 0.133 nan 8.280 nan 0.000 0.527 507 A N -0.063 122.842 122.820 0.141 0.000 1.855 507 A HA -0.095 4.225 4.320 0.000 0.000 0.215 507 A C 2.465 180.080 177.584 0.052 0.000 1.191 507 A CA 1.776 53.862 52.037 0.082 0.000 0.613 507 A CB -1.300 17.734 19.000 0.057 0.000 0.829 507 A HN 0.361 nan 8.150 nan 0.000 0.442 508 A N -0.739 122.098 122.820 0.029 0.000 1.978 508 A HA -0.124 4.196 4.320 0.000 0.000 0.220 508 A C 2.438 180.029 177.584 0.011 0.000 1.170 508 A CA 2.270 54.313 52.037 0.011 0.000 0.636 508 A CB -0.874 18.121 19.000 -0.008 0.000 0.810 508 A HN 0.573 nan 8.150 nan 0.000 0.448 509 S N -0.956 114.754 115.700 0.016 0.000 2.335 509 S HA -0.134 4.336 4.470 0.000 0.000 0.216 509 S C 1.975 176.599 174.600 0.040 0.000 1.032 509 S CA 1.652 59.865 58.200 0.021 0.000 1.000 509 S CB -0.638 62.582 63.200 0.033 0.000 0.928 509 S HN 0.583 nan 8.310 nan 0.000 0.434 510 V N 1.886 121.837 119.914 0.061 0.000 2.490 510 V HA -0.023 4.097 4.120 0.000 0.000 0.250 510 V C 2.540 178.654 176.094 0.033 0.000 1.061 510 V CA 2.049 64.378 62.300 0.049 0.000 1.064 510 V CB -1.063 30.791 31.823 0.052 0.000 0.670 510 V HN 0.594 nan 8.190 nan 0.000 0.461 511 A N 0.050 122.889 122.820 0.031 0.000 1.898 511 A HA -0.016 4.305 4.320 0.000 0.000 0.216 511 A C 2.383 179.978 177.584 0.018 0.000 1.181 511 A CA 1.799 53.850 52.037 0.023 0.000 0.620 511 A CB -1.410 17.602 19.000 0.020 0.000 0.819 511 A HN 0.644 nan 8.150 nan 0.000 0.442 512 G N -0.207 108.603 108.800 0.017 0.000 2.422 512 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 512 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 512 G C 1.553 176.462 174.900 0.015 0.000 1.146 512 G CA 1.034 46.142 45.100 0.013 0.000 0.769 512 G HN 0.427 nan 8.290 nan 0.000 0.547 513 L N -0.336 120.898 121.223 0.019 0.000 2.056 513 L HA -0.026 4.314 4.340 0.000 0.000 0.207 513 L C 3.112 179.994 176.870 0.020 0.000 1.078 513 L CA 1.009 55.861 54.840 0.020 0.000 0.749 513 L CB -0.330 41.743 42.059 0.023 0.000 0.901 513 L HN 0.237 nan 8.230 nan 0.000 0.433 514 M N -0.557 119.056 119.600 0.021 0.000 2.132 514 M HA -0.201 4.279 4.480 0.000 0.000 0.263 514 M C 2.267 178.578 176.300 0.018 0.000 1.065 514 M CA 1.754 57.066 55.300 0.020 0.000 1.122 514 M CB -0.292 32.321 32.600 0.021 0.000 1.365 514 M HN 0.203 nan 8.290 nan 0.000 0.411 515 I N -0.029 120.551 120.570 0.017 0.000 2.454 515 I HA -0.198 3.973 4.170 0.000 0.000 0.254 515 I C 1.567 177.694 176.117 0.016 0.000 1.156 515 I CA 1.317 62.626 61.300 0.015 0.000 1.433 515 I CB -0.543 37.465 38.000 0.013 0.000 1.082 515 I HN 0.383 nan 8.210 nan 0.000 0.432 516 T N -2.994 111.570 114.554 0.018 0.000 3.258 516 T HA 0.194 4.544 4.350 0.000 0.000 0.263 516 T C 0.364 175.079 174.700 0.024 0.000 0.983 516 T CA -0.357 61.755 62.100 0.020 0.000 0.907 516 T CB -0.321 68.558 68.868 0.017 0.000 1.096 516 T HN -0.088 nan 8.240 nan 0.000 0.556 517 T N 1.965 116.534 114.554 0.025 0.000 2.767 517 T HA 0.380 4.730 4.350 0.000 0.000 0.284 517 T C 0.473 175.194 174.700 0.036 0.000 0.973 517 T CA -0.597 61.519 62.100 0.028 0.000 0.996 517 T CB 1.784 70.666 68.868 0.023 0.000 0.927 517 T HN 0.099 nan 8.240 nan 0.000 0.456 518 E N 0.533 120.764 120.200 0.052 0.000 2.490 518 E HA 0.179 4.529 4.350 0.000 0.000 0.209 518 E C 0.023 176.691 176.600 0.113 0.000 0.971 518 E CA 0.106 56.560 56.400 0.091 0.000 0.988 518 E CB 0.804 30.573 29.700 0.116 0.000 1.029 518 E HN 0.572 nan 8.360 nan 0.000 0.496 519 C N 0.685 119.998 119.300 0.021 0.000 2.782 519 C HA 0.672 5.132 4.460 0.000 0.000 0.328 519 C C -1.325 173.587 174.990 -0.130 0.000 1.145 519 C CA -0.592 58.334 59.018 -0.154 0.000 1.358 519 C CB 0.411 28.068 27.740 -0.138 0.000 1.841 519 C HN 0.111 nan 8.230 nan 0.000 0.477 520 M N 5.044 124.541 119.600 -0.172 0.000 2.395 520 M HA 0.640 5.121 4.480 0.000 0.000 0.307 520 M C -1.142 175.204 176.300 0.077 0.000 1.091 520 M CA -0.608 54.706 55.300 0.024 0.000 0.919 520 M CB 2.194 34.915 32.600 0.201 0.000 1.662 520 M HN 0.400 nan 8.290 nan 0.000 0.440 521 V N 1.163 121.106 119.914 0.048 0.000 2.531 521 V HA 0.772 4.892 4.120 0.000 0.000 0.301 521 V C -0.416 175.636 176.094 -0.070 0.000 1.034 521 V CA -0.431 61.874 62.300 0.010 0.000 0.865 521 V CB 2.029 33.837 31.823 -0.025 0.000 0.995 521 V HN 0.954 nan 8.190 nan 0.000 0.424 522 T N 2.137 116.605 114.554 -0.142 0.000 2.843 522 T HA 0.430 4.781 4.350 0.000 0.000 0.302 522 T C -1.221 173.374 174.700 -0.174 0.000 1.232 522 T CA -0.542 61.413 62.100 -0.242 0.000 1.009 522 T CB 1.839 70.392 68.868 -0.524 0.000 1.254 522 T HN 0.693 nan 8.240 nan 0.000 0.504 523 D N 1.502 121.813 120.400 -0.148 0.000 2.382 523 D HA 0.351 4.991 4.640 0.000 0.000 0.240 523 D C -0.125 176.119 176.300 -0.094 0.000 1.146 523 D CA -0.192 53.752 54.000 -0.094 0.000 0.897 523 D CB 0.372 41.126 40.800 -0.076 0.000 1.197 523 D HN 0.195 nan 8.370 nan 0.000 0.432 524 L N 3.819 125.013 121.223 -0.047 0.000 2.416 524 L HA 0.155 4.495 4.340 0.000 0.000 0.272 524 L C -1.160 175.691 176.870 -0.033 0.000 1.161 524 L CA -1.319 53.506 54.840 -0.025 0.000 0.845 524 L CB 0.452 42.509 42.059 -0.003 0.000 1.119 524 L HN 0.423 nan 8.230 nan 0.000 0.464 525 P HA -0.139 nan 4.420 nan 0.000 0.229 525 P C -0.046 177.244 177.300 -0.016 0.000 1.150 525 P CA 1.051 64.135 63.100 -0.026 0.000 0.765 525 P CB 0.148 31.841 31.700 -0.011 0.000 0.783 526 K N 0.000 120.394 120.400 -0.011 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 526 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543