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 1r56_1_G DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 0.000 177.555 177.584 -0.049 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 V N 2.610 122.482 119.914 -0.069 0.000 2.427 3 V HA 0.195 4.315 4.120 -0.000 0.000 0.268 3 V C 1.038 177.065 176.094 -0.110 0.000 1.046 3 V CA 0.441 62.662 62.300 -0.132 0.000 0.970 3 V CB 0.893 32.590 31.823 -0.209 0.000 1.001 3 V HN 0.920 nan 8.190 nan 0.000 0.476 4 K N 3.419 123.756 120.400 -0.105 0.000 2.334 4 K HA 0.499 4.819 4.320 -0.000 0.000 0.195 4 K C 0.404 176.956 176.600 -0.079 0.000 1.045 4 K CA 0.635 56.877 56.287 -0.075 0.000 1.004 4 K CB 0.840 33.306 32.500 -0.057 0.000 0.837 4 K HN 0.729 nan 8.250 nan 0.000 0.510 5 A N 0.685 123.437 122.820 -0.115 0.000 2.577 5 A HA 0.751 5.070 4.320 -0.000 0.000 0.297 5 A C -1.830 175.659 177.584 -0.157 0.000 1.060 5 A CA -0.601 51.376 52.037 -0.100 0.000 0.697 5 A CB 1.742 20.701 19.000 -0.069 0.000 1.281 5 A HN 0.044 nan 8.150 nan 0.000 0.402 6 A N 1.312 124.068 122.820 -0.107 0.000 2.540 6 A HA 0.911 5.231 4.320 -0.000 0.000 0.297 6 A C -0.700 176.924 177.584 0.067 0.000 1.056 6 A CA -0.446 51.531 52.037 -0.099 0.000 0.700 6 A CB 1.448 20.266 19.000 -0.304 0.000 1.280 6 A HN 1.011 nan 8.150 nan 0.000 0.398 7 R N 0.098 120.688 120.500 0.151 0.000 2.643 7 R HA 0.677 5.016 4.340 -0.000 0.000 0.269 7 R C -1.885 174.574 176.300 0.265 0.000 1.037 7 R CA -0.541 55.661 56.100 0.171 0.000 0.894 7 R CB 2.250 32.586 30.300 0.061 0.000 1.238 7 R HN 1.176 nan 8.270 nan 0.000 0.459 8 Y N -0.880 119.420 120.300 0.001 0.000 2.604 8 Y HA 0.835 5.384 4.550 -0.000 0.000 0.331 8 Y C -0.650 175.199 175.900 -0.085 0.000 1.158 8 Y CA -0.509 57.576 58.100 -0.025 0.000 1.056 8 Y CB 1.249 39.700 38.460 -0.016 0.000 1.330 8 Y HN 0.770 nan 8.280 nan 0.000 0.457 9 G N 1.943 110.489 108.800 -0.423 0.000 2.364 9 G HA2 0.441 4.401 3.960 -0.000 0.000 0.286 9 G HA3 0.441 4.401 3.960 -0.000 0.000 0.286 9 G C -2.190 172.572 174.900 -0.230 0.000 1.241 9 G CA -1.127 43.681 45.100 -0.487 0.000 0.887 9 G HN 0.655 nan 8.290 nan 0.000 0.484 10 K N 0.247 120.523 120.400 -0.206 0.000 2.397 10 K HA 0.594 4.913 4.320 -0.000 0.000 0.253 10 K C -1.678 174.864 176.600 -0.098 0.000 0.932 10 K CA -0.618 55.597 56.287 -0.120 0.000 0.795 10 K CB 2.042 34.473 32.500 -0.115 0.000 1.159 10 K HN 0.468 nan 8.250 nan 0.000 0.424 11 D N 1.712 122.077 120.400 -0.059 0.000 2.299 11 D HA 0.376 5.015 4.640 -0.000 0.000 0.243 11 D C -0.661 175.630 176.300 -0.016 0.000 0.982 11 D CA 0.152 54.129 54.000 -0.039 0.000 0.924 11 D CB 0.791 41.575 40.800 -0.027 0.000 1.238 11 D HN 0.652 nan 8.370 nan 0.000 0.484 12 N N 0.908 119.609 118.700 0.001 0.000 2.756 12 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 12 N C -0.972 174.561 175.510 0.039 0.000 1.062 12 N CA 0.303 53.369 53.050 0.028 0.000 0.696 12 N CB -1.317 37.185 38.487 0.025 0.000 0.946 12 N HN 0.119 nan 8.380 nan 0.000 0.548 13 V N 1.407 121.340 119.914 0.031 0.000 2.353 13 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 13 V C 1.086 177.247 176.094 0.112 0.000 1.049 13 V CA -0.383 61.939 62.300 0.038 0.000 0.896 13 V CB 0.865 32.652 31.823 -0.059 0.000 1.025 13 V HN 0.115 nan 8.190 nan 0.000 0.475 14 R N 3.582 124.179 120.500 0.162 0.000 2.357 14 R HA 0.683 5.022 4.340 -0.000 0.000 0.296 14 R C -0.973 175.491 176.300 0.274 0.000 1.052 14 R CA -0.420 55.800 56.100 0.199 0.000 0.988 14 R CB 1.474 31.871 30.300 0.161 0.000 1.025 14 R HN 0.507 nan 8.270 nan 0.000 0.469 15 V N 3.359 123.434 119.914 0.268 0.000 2.709 15 V HA 0.303 4.423 4.120 -0.000 0.000 0.308 15 V C -1.375 174.884 176.094 0.276 0.000 1.062 15 V CA -0.976 61.495 62.300 0.287 0.000 0.901 15 V CB 1.704 33.675 31.823 0.247 0.000 1.003 15 V HN 0.678 nan 8.190 nan 0.000 0.425 16 Y N 3.869 124.229 120.300 0.100 0.000 2.361 16 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 16 Y C -0.553 175.366 175.900 0.032 0.000 0.965 16 Y CA -0.769 57.374 58.100 0.073 0.000 1.091 16 Y CB 1.614 40.099 38.460 0.041 0.000 1.182 16 Y HN 0.620 nan 8.280 nan 0.000 0.450 17 K N 5.845 126.027 120.400 -0.363 0.000 2.378 17 K HA 0.670 4.989 4.320 -0.000 0.000 0.252 17 K C -2.035 174.312 176.600 -0.422 0.000 0.931 17 K CA -0.922 55.208 56.287 -0.261 0.000 0.794 17 K CB 2.220 34.627 32.500 -0.155 0.000 1.181 17 K HN 0.610 nan 8.250 nan 0.000 0.425 18 V N 4.258 124.050 119.914 -0.203 0.000 2.581 18 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 18 V C -1.059 175.067 176.094 0.054 0.000 1.041 18 V CA -0.477 61.756 62.300 -0.111 0.000 0.907 18 V CB 1.499 33.327 31.823 0.008 0.000 0.994 18 V HN 0.845 nan 8.190 nan 0.000 0.442 19 H N 6.339 125.417 119.070 0.013 0.000 2.587 19 H HA 0.491 5.046 4.556 -0.000 0.000 0.325 19 H C -0.971 174.383 175.328 0.043 0.000 1.012 19 H CA -0.766 55.310 56.048 0.047 0.000 1.213 19 H CB 1.282 31.113 29.762 0.114 0.000 1.431 19 H HN 0.669 nan 8.280 nan 0.000 0.492 20 K N 4.180 124.263 120.400 -0.528 0.000 2.206 20 K HA 0.135 4.455 4.320 -0.000 0.000 0.264 20 K C -0.529 175.757 176.600 -0.524 0.000 0.967 20 K CA -0.837 55.219 56.287 -0.385 0.000 0.844 20 K CB 1.904 34.300 32.500 -0.175 0.000 1.099 20 K HN 0.515 nan 8.250 nan 0.000 0.441 21 D N 3.617 123.838 120.400 -0.299 0.000 2.411 21 D HA -0.004 4.635 4.640 -0.000 0.000 0.225 21 D C 0.478 176.734 176.300 -0.075 0.000 1.156 21 D CA 0.127 54.042 54.000 -0.143 0.000 0.874 21 D CB 0.856 41.651 40.800 -0.008 0.000 1.034 21 D HN 0.561 nan 8.370 nan 0.000 0.502 22 E N 2.903 123.063 120.200 -0.065 0.000 2.114 22 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 22 E C 1.519 178.106 176.600 -0.022 0.000 1.008 22 E CA 1.427 57.803 56.400 -0.040 0.000 0.810 22 E CB 0.409 30.092 29.700 -0.028 0.000 0.739 22 E HN 0.558 nan 8.360 nan 0.000 0.456 23 K N -0.516 119.878 120.400 -0.010 0.000 1.984 23 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 23 K C 2.420 179.017 176.600 -0.004 0.000 1.046 23 K CA 1.849 58.135 56.287 -0.003 0.000 0.934 23 K CB -0.634 31.871 32.500 0.008 0.000 0.717 23 K HN 0.194 nan 8.250 nan 0.000 0.438 24 T N -2.437 112.117 114.554 -0.001 0.000 3.054 24 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 24 T C 1.523 176.217 174.700 -0.010 0.000 1.092 24 T CA 0.783 62.882 62.100 -0.002 0.000 1.121 24 T CB 0.074 68.947 68.868 0.008 0.000 0.912 24 T HN 0.476 nan 8.240 nan 0.000 0.489 25 G N 0.711 109.502 108.800 -0.015 0.000 2.143 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.249 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.249 25 G C 0.049 174.951 174.900 0.003 0.000 0.981 25 G CA 0.019 45.111 45.100 -0.015 0.000 0.665 25 G HN 0.732 nan 8.290 nan 0.000 0.528 26 V N 1.961 121.878 119.914 0.006 0.000 2.389 26 V HA 0.311 4.430 4.120 -0.000 0.000 0.264 26 V C 0.769 176.898 176.094 0.058 0.000 1.049 26 V CA 0.005 62.324 62.300 0.031 0.000 0.932 26 V CB 1.180 33.027 31.823 0.039 0.000 1.011 26 V HN 0.478 nan 8.190 nan 0.000 0.475 27 Q N 2.977 122.845 119.800 0.113 0.000 2.230 27 Q HA 0.549 4.889 4.340 -0.000 0.000 0.248 27 Q C -0.478 175.689 176.000 0.278 0.000 0.915 27 Q CA -0.390 55.503 55.803 0.150 0.000 0.900 27 Q CB 1.763 30.606 28.738 0.175 0.000 1.229 27 Q HN 0.686 nan 8.270 nan 0.000 0.439 28 T N 1.195 115.851 114.554 0.171 0.000 2.879 28 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 28 T C -0.552 173.950 174.700 -0.331 0.000 0.993 28 T CA -0.707 61.400 62.100 0.011 0.000 0.975 28 T CB 1.223 70.132 68.868 0.068 0.000 0.981 28 T HN 0.468 nan 8.240 nan 0.000 0.439 29 V N 1.251 120.678 119.914 -0.811 0.000 2.769 29 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 29 V C -1.661 173.832 176.094 -1.003 0.000 1.058 29 V CA -0.966 60.803 62.300 -0.886 0.000 0.952 29 V CB 1.198 32.433 31.823 -0.980 0.000 1.019 29 V HN 0.826 nan 8.190 nan 0.000 0.445 30 Y N 1.002 121.028 120.300 -0.457 0.000 2.421 30 Y HA 0.731 5.281 4.550 -0.001 0.000 0.339 30 Y C -0.109 175.697 175.900 -0.157 0.000 0.996 30 Y CA -0.534 57.426 58.100 -0.232 0.000 1.046 30 Y CB 2.182 40.497 38.460 -0.242 0.000 1.226 30 Y HN 0.879 nan 8.280 nan 0.000 0.445 31 E N 5.241 125.570 120.200 0.214 0.000 2.256 31 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 31 E C -1.287 175.480 176.600 0.279 0.000 0.877 31 E CA -0.853 55.735 56.400 0.313 0.000 0.757 31 E CB 1.541 31.565 29.700 0.541 0.000 1.183 31 E HN 0.730 nan 8.360 nan 0.000 0.418 32 M N 0.857 120.614 119.600 0.262 0.000 2.644 32 M HA 0.548 5.028 4.480 -0.000 0.000 0.273 32 M C -1.570 174.852 176.300 0.204 0.000 1.253 32 M CA -0.741 54.640 55.300 0.134 0.000 0.852 32 M CB 2.281 34.902 32.600 0.036 0.000 1.708 32 M HN 0.257 nan 8.290 nan 0.000 0.471 33 T N 1.798 116.424 114.554 0.119 0.000 2.792 33 T HA 0.679 5.028 4.350 -0.000 0.000 0.280 33 T C -0.725 174.017 174.700 0.069 0.000 0.990 33 T CA -0.488 61.705 62.100 0.155 0.000 0.960 33 T CB 1.764 70.763 68.868 0.220 0.000 0.939 33 T HN 0.503 nan 8.240 nan 0.000 0.439 34 V N 2.136 122.090 119.914 0.068 0.000 2.628 34 V HA 0.668 4.787 4.120 -0.000 0.000 0.306 34 V C -0.233 175.856 176.094 -0.009 0.000 1.045 34 V CA -0.875 61.444 62.300 0.031 0.000 0.905 34 V CB 1.845 33.701 31.823 0.055 0.000 0.997 34 V HN 1.070 nan 8.190 nan 0.000 0.436 35 C N 4.846 124.124 119.300 -0.035 0.000 2.431 35 C HA 0.848 5.308 4.460 -0.000 0.000 0.321 35 C C -0.793 174.140 174.990 -0.095 0.000 1.202 35 C CA -0.144 58.837 59.018 -0.062 0.000 1.398 35 C CB 0.678 28.388 27.740 -0.050 0.000 2.047 35 C HN 0.735 nan 8.230 nan 0.000 0.465 36 V N 7.307 127.134 119.914 -0.146 0.000 2.531 36 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 36 V C -0.399 175.529 176.094 -0.278 0.000 1.034 36 V CA -0.363 61.808 62.300 -0.215 0.000 0.865 36 V CB 1.616 33.261 31.823 -0.297 0.000 0.995 36 V HN 0.812 nan 8.190 nan 0.000 0.424 37 L N 5.654 126.744 121.223 -0.221 0.000 2.346 37 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 37 L C -0.915 175.813 176.870 -0.236 0.000 1.007 37 L CA -0.599 54.109 54.840 -0.220 0.000 0.818 37 L CB 2.081 44.099 42.059 -0.069 0.000 1.284 37 L HN 0.425 nan 8.230 nan 0.000 0.424 38 L N 1.921 122.943 121.223 -0.335 0.000 2.354 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 38 L C -0.533 176.309 176.870 -0.046 0.000 1.005 38 L CA -0.583 54.090 54.840 -0.278 0.000 0.819 38 L CB 2.312 44.098 42.059 -0.456 0.000 1.311 38 L HN 0.553 nan 8.230 nan 0.000 0.423 39 E N 0.270 120.456 120.200 -0.022 0.000 2.312 39 E HA 0.804 5.154 4.350 -0.000 0.000 0.267 39 E C -0.458 176.148 176.600 0.010 0.000 0.894 39 E CA -0.565 55.870 56.400 0.059 0.000 0.773 39 E CB 2.830 32.600 29.700 0.117 0.000 1.241 39 E HN 0.789 nan 8.360 nan 0.000 0.432 40 G N 1.120 109.953 108.800 0.056 0.000 2.399 40 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.256 40 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.256 40 G C -1.301 173.677 174.900 0.130 0.000 1.236 40 G CA -0.865 44.269 45.100 0.056 0.000 0.914 40 G HN 0.440 nan 8.290 nan 0.000 0.482 41 E N 1.186 121.473 120.200 0.145 0.000 1.979 41 E HA 0.288 4.637 4.350 -0.000 0.000 0.285 41 E C 1.057 177.765 176.600 0.179 0.000 1.188 41 E CA -0.031 56.482 56.400 0.189 0.000 1.214 41 E CB -0.147 29.697 29.700 0.240 0.000 1.210 41 E HN 0.486 nan 8.360 nan 0.000 0.477 42 I N -2.396 118.260 120.570 0.143 0.000 4.154 42 I HA 0.184 4.353 4.170 -0.000 0.000 0.334 42 I C 0.880 177.119 176.117 0.204 0.000 1.371 42 I CA -0.238 61.151 61.300 0.147 0.000 1.110 42 I CB 0.426 38.495 38.000 0.114 0.000 1.085 42 I HN -0.034 nan 8.210 nan 0.000 0.398 43 E N 2.392 122.688 120.200 0.159 0.000 2.164 43 E HA -0.254 4.095 4.350 -0.000 0.000 0.206 43 E C 2.178 178.903 176.600 0.208 0.000 1.032 43 E CA 2.999 59.491 56.400 0.153 0.000 0.832 43 E CB -0.839 28.899 29.700 0.063 0.000 0.742 43 E HN 0.735 nan 8.360 nan 0.000 0.460 44 T N -1.350 113.278 114.554 0.123 0.000 2.849 44 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 44 T C 1.950 176.670 174.700 0.033 0.000 1.066 44 T CA 1.425 63.567 62.100 0.071 0.000 1.130 44 T CB -0.574 68.318 68.868 0.040 0.000 0.864 44 T HN 0.260 nan 8.240 nan 0.000 0.481 45 S N 0.615 116.312 115.700 -0.005 0.000 2.423 45 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 45 S C 1.713 176.176 174.600 -0.229 0.000 1.014 45 S CA 0.441 58.539 58.200 -0.170 0.000 0.965 45 S CB -0.781 62.219 63.200 -0.332 0.000 0.785 45 S HN 0.624 nan 8.310 nan 0.000 0.495 46 Y N 2.759 123.027 120.300 -0.053 0.000 2.153 46 Y HA 0.001 4.550 4.550 -0.000 0.000 0.289 46 Y C 3.411 179.294 175.900 -0.027 0.000 1.119 46 Y CA 1.309 59.385 58.100 -0.039 0.000 1.116 46 Y CB -1.207 37.234 38.460 -0.032 0.000 1.004 46 Y HN 0.469 nan 8.280 nan 0.000 0.501 47 T N -2.030 112.622 114.554 0.163 0.000 2.904 47 T HA -0.043 4.306 4.350 -0.000 0.000 0.267 47 T C 1.314 176.037 174.700 0.039 0.000 1.059 47 T CA 1.074 63.223 62.100 0.082 0.000 1.137 47 T CB -0.004 68.904 68.868 0.067 0.000 0.879 47 T HN 0.098 nan 8.240 nan 0.000 0.467 48 K N 0.531 120.946 120.400 0.025 0.000 2.440 48 K HA 0.612 4.931 4.320 -0.000 0.000 0.207 48 K C 1.048 177.638 176.600 -0.017 0.000 1.112 48 K CA 0.495 56.784 56.287 0.004 0.000 1.036 48 K CB 0.796 33.300 32.500 0.006 0.000 0.935 48 K HN 0.455 nan 8.250 nan 0.000 0.564 49 A N 2.378 125.175 122.820 -0.037 0.000 2.925 49 A HA -0.189 4.130 4.320 -0.000 0.000 0.265 49 A C -0.261 177.285 177.584 -0.062 0.000 1.419 49 A CA 1.031 53.029 52.037 -0.065 0.000 0.807 49 A CB -2.248 16.723 19.000 -0.048 0.000 1.043 49 A HN 0.365 nan 8.150 nan 0.000 0.600 50 D N -0.012 120.354 120.400 -0.056 0.000 2.365 50 D HA 0.446 5.085 4.640 -0.000 0.000 0.237 50 D C 0.969 177.225 176.300 -0.073 0.000 1.190 50 D CA -0.217 53.754 54.000 -0.049 0.000 0.867 50 D CB 0.257 41.042 40.800 -0.026 0.000 1.050 50 D HN 0.234 nan 8.370 nan 0.000 0.491 51 N N 1.397 120.054 118.700 -0.071 0.000 2.398 51 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 51 N C 1.492 176.967 175.510 -0.058 0.000 1.122 51 N CA 0.227 53.228 53.050 -0.083 0.000 0.866 51 N CB 0.170 38.613 38.487 -0.074 0.000 0.970 51 N HN 0.461 nan 8.380 nan 0.000 0.462 52 S N -0.332 115.340 115.700 -0.046 0.000 2.469 52 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 52 S C 1.861 176.426 174.600 -0.057 0.000 0.998 52 S CA 1.047 59.221 58.200 -0.043 0.000 0.957 52 S CB -0.570 62.605 63.200 -0.043 0.000 0.764 52 S HN 0.162 nan 8.310 nan 0.000 0.514 53 V N -1.609 118.282 119.914 -0.039 0.000 3.506 53 V HA 0.400 4.520 4.120 -0.000 0.000 0.263 53 V C 0.581 176.763 176.094 0.146 0.000 1.203 53 V CA -0.384 61.932 62.300 0.027 0.000 1.133 53 V CB -0.819 31.057 31.823 0.087 0.000 0.802 53 V HN 0.338 nan 8.190 nan 0.000 0.459 54 I N 2.513 123.079 120.570 -0.006 0.000 2.322 54 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 54 I C 0.149 176.289 176.117 0.038 0.000 1.060 54 I CA -0.489 60.775 61.300 -0.060 0.000 1.309 54 I CB 0.800 38.682 38.000 -0.195 0.000 1.415 54 I HN -0.024 nan 8.210 nan 0.000 0.492 55 V N 7.056 127.026 119.914 0.092 0.000 2.415 55 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 55 V C 1.137 177.301 176.094 0.118 0.000 1.042 55 V CA -0.665 61.642 62.300 0.012 0.000 1.000 55 V CB 0.578 32.263 31.823 -0.231 0.000 1.015 55 V HN 0.873 nan 8.190 nan 0.000 0.478 56 A N 4.531 127.401 122.820 0.083 0.000 2.555 56 A HA 0.224 4.544 4.320 -0.000 0.000 0.233 56 A C 1.702 179.334 177.584 0.080 0.000 1.060 56 A CA 0.523 52.613 52.037 0.088 0.000 0.759 56 A CB 0.085 19.118 19.000 0.055 0.000 0.995 56 A HN 1.098 nan 8.150 nan 0.000 0.506 57 T N -0.826 113.777 114.554 0.081 0.000 2.833 57 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 57 T C 1.351 176.048 174.700 -0.004 0.000 1.054 57 T CA 1.635 63.741 62.100 0.011 0.000 1.135 57 T CB -0.314 68.562 68.868 0.014 0.000 0.869 57 T HN 0.722 nan 8.240 nan 0.000 0.466 58 D N 1.283 121.696 120.400 0.022 0.000 2.149 58 D HA -0.097 4.542 4.640 -0.000 0.000 0.198 58 D C 2.068 178.388 176.300 0.035 0.000 0.990 58 D CA 1.237 55.253 54.000 0.026 0.000 0.839 58 D CB -0.137 40.686 40.800 0.038 0.000 0.948 58 D HN 0.449 nan 8.370 nan 0.000 0.460 59 S N 0.017 115.748 115.700 0.052 0.000 2.428 59 S HA -0.023 4.446 4.470 -0.000 0.000 0.230 59 S C 2.148 176.807 174.600 0.098 0.000 1.014 59 S CA 0.180 58.430 58.200 0.084 0.000 0.957 59 S CB 0.041 63.308 63.200 0.110 0.000 0.784 59 S HN 0.340 nan 8.310 nan 0.000 0.499 60 I N 1.531 122.136 120.570 0.058 0.000 2.315 60 I HA -0.167 4.002 4.170 -0.000 0.000 0.248 60 I C 2.487 178.602 176.117 -0.003 0.000 1.117 60 I CA 1.072 62.408 61.300 0.060 0.000 1.404 60 I CB -0.190 37.724 38.000 -0.144 0.000 1.071 60 I HN 0.232 nan 8.210 nan 0.000 0.419 61 K N 1.130 121.483 120.400 -0.078 0.000 2.001 61 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 61 K C 1.980 178.406 176.600 -0.290 0.000 1.048 61 K CA 1.594 57.746 56.287 -0.226 0.000 0.932 61 K CB -0.051 32.350 32.500 -0.165 0.000 0.715 61 K HN 0.193 nan 8.250 nan 0.000 0.437 62 N N 0.571 119.237 118.700 -0.057 0.000 2.060 62 N HA -0.171 4.568 4.740 -0.000 0.000 0.195 62 N C 1.746 177.274 175.510 0.030 0.000 1.028 62 N CA 2.196 55.288 53.050 0.070 0.000 0.861 62 N CB -1.017 37.526 38.487 0.092 0.000 1.029 62 N HN 0.299 nan 8.380 nan 0.000 0.428 63 T N 1.599 116.152 114.554 -0.002 0.000 2.720 63 T HA -0.042 4.307 4.350 -0.000 0.000 0.268 63 T C 2.145 176.788 174.700 -0.096 0.000 1.037 63 T CA 0.796 62.851 62.100 -0.075 0.000 1.144 63 T CB -0.266 68.574 68.868 -0.046 0.000 0.864 63 T HN 0.191 nan 8.240 nan 0.000 0.444 64 I N -0.062 120.459 120.570 -0.082 0.000 2.127 64 I HA -0.211 3.958 4.170 -0.000 0.000 0.241 64 I C 2.242 178.403 176.117 0.074 0.000 1.075 64 I CA 1.507 62.773 61.300 -0.057 0.000 1.334 64 I CB -0.401 37.503 38.000 -0.160 0.000 1.040 64 I HN 0.191 nan 8.210 nan 0.000 0.405 65 Y N 0.422 120.767 120.300 0.075 0.000 2.145 65 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 65 Y C 2.410 178.334 175.900 0.039 0.000 1.145 65 Y CA 1.072 59.210 58.100 0.063 0.000 1.148 65 Y CB -0.915 37.574 38.460 0.047 0.000 0.981 65 Y HN 0.103 nan 8.280 nan 0.000 0.507 66 I N -0.715 119.959 120.570 0.174 0.000 2.226 66 I HA -0.304 3.865 4.170 -0.000 0.000 0.245 66 I C 2.089 178.229 176.117 0.039 0.000 1.100 66 I CA 1.773 63.116 61.300 0.072 0.000 1.374 66 I CB -0.567 37.443 38.000 0.016 0.000 1.057 66 I HN 0.192 nan 8.210 nan 0.000 0.413 67 T N 0.567 115.135 114.554 0.023 0.000 2.867 67 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 67 T C 1.984 176.820 174.700 0.227 0.000 1.057 67 T CA 1.296 63.427 62.100 0.050 0.000 1.136 67 T CB -0.207 68.633 68.868 -0.045 0.000 0.874 67 T HN 0.471 nan 8.240 nan 0.000 0.466 68 A N 1.545 124.514 122.820 0.249 0.000 1.929 68 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 68 A C 2.185 179.758 177.584 -0.019 0.000 1.176 68 A CA 1.521 53.586 52.037 0.048 0.000 0.628 68 A CB -0.384 18.625 19.000 0.015 0.000 0.816 68 A HN 0.303 nan 8.150 nan 0.000 0.444 69 K N 0.569 120.992 120.400 0.037 0.000 2.057 69 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 69 K C 1.750 178.350 176.600 0.001 0.000 1.049 69 K CA 2.075 58.370 56.287 0.015 0.000 0.931 69 K CB -0.411 32.108 32.500 0.032 0.000 0.714 69 K HN 0.605 nan 8.250 nan 0.000 0.440 70 Q N -0.031 119.776 119.800 0.011 0.000 2.360 70 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 70 Q C -0.284 175.716 176.000 -0.000 0.000 0.915 70 Q CA -0.014 55.791 55.803 0.002 0.000 0.943 70 Q CB 0.397 29.135 28.738 -0.000 0.000 1.064 70 Q HN 0.265 nan 8.270 nan 0.000 0.511 71 N N 0.680 119.382 118.700 0.004 0.000 2.697 71 N HA 0.403 5.143 4.740 -0.000 0.000 0.272 71 N C -2.956 172.502 175.510 -0.087 0.000 1.381 71 N CA -1.672 51.376 53.050 -0.004 0.000 0.797 71 N CB 1.744 40.279 38.487 0.081 0.000 1.523 71 N HN -0.234 nan 8.380 nan 0.000 0.518 72 P HA 0.078 nan 4.420 nan 0.000 0.281 72 P C 0.988 178.095 177.300 -0.323 0.000 1.252 72 P CA -0.362 62.606 63.100 -0.220 0.000 0.778 72 P CB 0.743 32.342 31.700 -0.169 0.000 0.895 73 V N 0.139 119.699 119.914 -0.589 0.000 3.541 73 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 73 V C 0.642 176.398 176.094 -0.564 0.000 1.213 73 V CA 0.865 62.630 62.300 -0.893 0.000 1.149 73 V CB -0.638 30.606 31.823 -0.964 0.000 0.822 73 V HN 0.558 nan 8.190 nan 0.000 0.462 74 T N 1.844 116.103 114.554 -0.492 0.000 2.893 74 T HA 0.610 4.959 4.350 -0.000 0.000 0.293 74 T C -2.981 171.603 174.700 -0.194 0.000 1.027 74 T CA -1.605 60.288 62.100 -0.345 0.000 0.988 74 T CB 2.061 70.651 68.868 -0.463 0.000 1.043 74 T HN 0.296 nan 8.240 nan 0.000 0.461 75 P HA 0.286 nan 4.420 nan 0.000 0.274 75 P C -2.093 175.125 177.300 -0.136 0.000 1.231 75 P CA -1.436 61.608 63.100 -0.095 0.000 0.790 75 P CB 0.415 32.120 31.700 0.009 0.000 0.951 76 P HA -0.204 nan 4.420 nan 0.000 0.216 76 P C 1.147 178.360 177.300 -0.145 0.000 1.150 76 P CA 1.608 64.658 63.100 -0.083 0.000 0.843 76 P CB 0.204 31.848 31.700 -0.094 0.000 0.787 77 E N -0.177 119.829 120.200 -0.323 0.000 2.038 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 77 E C 2.081 178.374 176.600 -0.511 0.000 1.000 77 E CA 0.895 56.948 56.400 -0.578 0.000 0.803 77 E CB -1.216 27.665 29.700 -1.364 0.000 0.750 77 E HN 0.108 nan 8.360 nan 0.000 0.448 78 L N 0.010 120.958 121.223 -0.458 0.000 1.971 78 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 78 L C 2.102 178.905 176.870 -0.111 0.000 1.072 78 L CA 1.800 56.493 54.840 -0.244 0.000 0.758 78 L CB -0.771 41.209 42.059 -0.133 0.000 0.889 78 L HN 0.187 nan 8.230 nan 0.000 0.433 79 F N 0.492 120.317 119.950 -0.208 0.000 2.154 79 F HA -0.132 4.394 4.527 -0.001 0.000 0.301 79 F C 2.095 177.819 175.800 -0.127 0.000 1.087 79 F CA 1.663 59.568 58.000 -0.159 0.000 1.274 79 F CB -0.995 37.909 39.000 -0.160 0.000 1.009 79 F HN 0.171 nan 8.300 nan 0.000 0.485 80 G N -1.544 107.107 108.800 -0.249 0.000 2.430 80 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 80 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 80 G C 1.795 176.553 174.900 -0.236 0.000 1.146 80 G CA 0.697 45.615 45.100 -0.304 0.000 0.793 80 G HN 0.404 nan 8.290 nan 0.000 0.537 81 S N 0.511 116.093 115.700 -0.196 0.000 2.368 81 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 81 S C 2.240 176.763 174.600 -0.128 0.000 1.030 81 S CA 0.695 58.810 58.200 -0.141 0.000 0.999 81 S CB -0.179 62.930 63.200 -0.153 0.000 0.844 81 S HN 0.355 nan 8.310 nan 0.000 0.459 82 I N 0.801 121.278 120.570 -0.156 0.000 2.252 82 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 82 I C 2.250 178.267 176.117 -0.167 0.000 1.102 82 I CA 0.765 61.987 61.300 -0.131 0.000 1.385 82 I CB -0.201 37.742 38.000 -0.095 0.000 1.064 82 I HN 0.230 nan 8.210 nan 0.000 0.414 83 L N 0.827 121.861 121.223 -0.314 0.000 2.056 83 L HA -0.064 4.275 4.340 -0.000 0.000 0.207 83 L C 2.261 179.117 176.870 -0.023 0.000 1.078 83 L CA 2.150 56.814 54.840 -0.294 0.000 0.749 83 L CB -1.129 40.603 42.059 -0.546 0.000 0.901 83 L HN 0.181 nan 8.230 nan 0.000 0.433 84 G N -2.250 106.537 108.800 -0.022 0.000 2.394 84 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 84 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 84 G C 1.416 176.366 174.900 0.083 0.000 1.165 84 G CA 0.943 46.092 45.100 0.081 0.000 0.784 84 G HN 0.406 nan 8.290 nan 0.000 0.535 85 T N 0.162 114.721 114.554 0.008 0.000 2.759 85 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 85 T C 1.960 176.649 174.700 -0.018 0.000 1.042 85 T CA 1.622 63.719 62.100 -0.005 0.000 1.140 85 T CB -0.378 68.475 68.868 -0.027 0.000 0.864 85 T HN 0.603 nan 8.240 nan 0.000 0.455 86 H N 0.761 119.748 119.070 -0.138 0.000 2.265 86 H HA -0.166 4.390 4.556 -0.000 0.000 0.293 86 H C 1.806 177.003 175.328 -0.218 0.000 1.089 86 H CA 2.040 57.935 56.048 -0.254 0.000 1.244 86 H CB -0.629 28.865 29.762 -0.448 0.000 1.355 86 H HN 0.365 nan 8.280 nan 0.000 0.485 87 F N 0.554 120.517 119.950 0.023 0.000 2.126 87 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 87 F C 2.659 178.456 175.800 -0.005 0.000 1.096 87 F CA 1.558 59.589 58.000 0.052 0.000 1.255 87 F CB -0.574 38.461 39.000 0.058 0.000 0.997 87 F HN 0.386 nan 8.300 nan 0.000 0.479 88 I N -2.064 118.570 120.570 0.108 0.000 2.439 88 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 88 I C 1.939 178.046 176.117 -0.016 0.000 1.139 88 I CA 1.502 62.824 61.300 0.036 0.000 1.438 88 I CB -0.668 37.345 38.000 0.022 0.000 1.085 88 I HN 0.126 nan 8.210 nan 0.000 0.427 89 E N 1.501 121.647 120.200 -0.089 0.000 2.072 89 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 89 E C 2.054 178.526 176.600 -0.213 0.000 0.982 89 E CA 1.124 57.443 56.400 -0.135 0.000 0.803 89 E CB 0.055 29.663 29.700 -0.154 0.000 0.755 89 E HN 0.406 nan 8.360 nan 0.000 0.453 90 K N 0.036 120.208 120.400 -0.380 0.000 2.103 90 K HA -0.058 4.261 4.320 -0.000 0.000 0.204 90 K C -0.263 175.971 176.600 -0.611 0.000 1.052 90 K CA 0.901 56.834 56.287 -0.591 0.000 0.945 90 K CB 0.095 32.013 32.500 -0.971 0.000 0.722 90 K HN -0.008 nan 8.250 nan 0.000 0.443 91 Y N 0.743 121.013 120.300 -0.050 0.000 2.335 91 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 91 Y C 0.642 176.571 175.900 0.047 0.000 0.977 91 Y CA -1.080 57.060 58.100 0.067 0.000 1.114 91 Y CB 1.513 40.068 38.460 0.158 0.000 1.182 91 Y HN -0.041 nan 8.280 nan 0.000 0.463 92 N N 1.128 119.963 118.700 0.225 0.000 2.409 92 N HA -0.145 4.594 4.740 -0.000 0.000 0.179 92 N C 1.254 176.833 175.510 0.114 0.000 1.032 92 N CA 0.919 54.050 53.050 0.134 0.000 0.898 92 N CB -0.040 38.510 38.487 0.104 0.000 0.971 92 N HN 0.781 nan 8.380 nan 0.000 0.441 93 H N -0.565 118.467 119.070 -0.063 0.000 2.529 93 H HA 0.218 4.774 4.556 -0.000 0.000 0.277 93 H C -0.021 175.056 175.328 -0.418 0.000 1.004 93 H CA -0.317 55.630 56.048 -0.169 0.000 1.167 93 H CB 0.111 29.866 29.762 -0.011 0.000 1.445 93 H HN -0.058 nan 8.280 nan 0.000 0.554 94 I N 3.021 123.226 120.570 -0.607 0.000 2.328 94 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 94 I C 0.440 176.266 176.117 -0.485 0.000 1.012 94 I CA -0.506 60.482 61.300 -0.521 0.000 1.195 94 I CB 1.088 38.934 38.000 -0.256 0.000 1.350 94 I HN 0.294 nan 8.210 nan 0.000 0.464 95 H N 4.407 123.457 119.070 -0.034 0.000 2.750 95 H HA 0.469 5.025 4.556 -0.000 0.000 0.263 95 H C 0.427 175.730 175.328 -0.042 0.000 0.964 95 H CA 0.098 56.137 56.048 -0.016 0.000 1.205 95 H CB 1.370 31.133 29.762 0.002 0.000 1.454 95 H HN 0.602 nan 8.280 nan 0.000 0.503 96 A N 0.878 123.687 122.820 -0.018 0.000 2.455 96 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 96 A C -1.037 176.357 177.584 -0.316 0.000 1.040 96 A CA -0.238 51.713 52.037 -0.144 0.000 0.697 96 A CB 1.487 20.440 19.000 -0.079 0.000 1.265 96 A HN 0.210 nan 8.150 nan 0.000 0.407 97 A N 2.364 124.920 122.820 -0.440 0.000 2.343 97 A HA 0.757 5.076 4.320 -0.000 0.000 0.308 97 A C -1.010 176.211 177.584 -0.605 0.000 1.092 97 A CA -0.550 51.227 52.037 -0.432 0.000 0.751 97 A CB 0.751 19.658 19.000 -0.155 0.000 1.203 97 A HN 0.835 nan 8.150 nan 0.000 0.452 98 H N 2.046 121.042 119.070 -0.123 0.000 2.638 98 H HA 0.451 5.007 4.556 -0.000 0.000 0.317 98 H C -1.145 174.111 175.328 -0.121 0.000 1.006 98 H CA -0.445 55.542 56.048 -0.101 0.000 1.222 98 H CB 1.488 31.196 29.762 -0.089 0.000 1.419 98 H HN 0.318 nan 8.280 nan 0.000 0.489 99 V N 4.035 123.938 119.914 -0.018 0.000 2.417 99 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 99 V C 0.099 176.164 176.094 -0.047 0.000 1.024 99 V CA -0.713 61.549 62.300 -0.063 0.000 0.861 99 V CB 1.823 33.583 31.823 -0.104 0.000 0.985 99 V HN 0.691 nan 8.190 nan 0.000 0.436 100 N N 4.067 122.737 118.700 -0.050 0.000 2.342 100 N HA 0.706 5.445 4.740 -0.000 0.000 0.293 100 N C -1.300 174.184 175.510 -0.043 0.000 1.026 100 N CA -0.479 52.543 53.050 -0.047 0.000 0.857 100 N CB 1.419 39.880 38.487 -0.042 0.000 1.256 100 N HN 0.605 nan 8.380 nan 0.000 0.484 101 I N 2.685 123.226 120.570 -0.048 0.000 2.498 101 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 101 I C -0.887 175.183 176.117 -0.078 0.000 1.032 101 I CA -1.073 60.205 61.300 -0.037 0.000 1.073 101 I CB 2.061 40.055 38.000 -0.011 0.000 1.251 101 I HN 0.164 nan 8.210 nan 0.000 0.426 102 V N 5.068 124.918 119.914 -0.107 0.000 2.384 102 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 102 V C -0.281 175.594 176.094 -0.366 0.000 1.020 102 V CA -0.491 61.684 62.300 -0.208 0.000 0.850 102 V CB 1.522 33.226 31.823 -0.198 0.000 0.987 102 V HN 0.804 nan 8.190 nan 0.000 0.436 103 C N 4.706 123.808 119.300 -0.330 0.000 2.307 103 C HA 0.546 5.006 4.460 -0.000 0.000 0.340 103 C C 0.326 175.064 174.990 -0.421 0.000 1.275 103 C CA -0.863 57.958 59.018 -0.330 0.000 1.811 103 C CB -0.558 27.073 27.740 -0.183 0.000 2.372 103 C HN 0.878 nan 8.230 nan 0.000 0.531 104 H N 0.700 119.733 119.070 -0.062 0.000 2.487 104 H HA 0.398 4.953 4.556 -0.000 0.000 0.333 104 H C 0.224 175.422 175.328 -0.216 0.000 1.114 104 H CA -0.277 55.681 56.048 -0.150 0.000 1.310 104 H CB 0.680 30.331 29.762 -0.185 0.000 1.462 104 H HN 0.498 nan 8.280 nan 0.000 0.516 105 R N 2.307 122.724 120.500 -0.139 0.000 2.347 105 R HA 0.072 4.411 4.340 -0.000 0.000 0.304 105 R C -1.011 175.122 176.300 -0.278 0.000 1.072 105 R CA 0.175 56.191 56.100 -0.139 0.000 0.980 105 R CB 0.515 30.778 30.300 -0.061 0.000 0.986 105 R HN 0.645 nan 8.270 nan 0.000 0.448 106 W N 2.192 123.497 121.300 0.008 0.000 2.563 106 W HA 0.194 4.854 4.660 -0.000 0.000 0.301 106 W C -0.577 175.998 176.519 0.093 0.000 1.006 106 W CA -0.675 56.681 57.345 0.018 0.000 1.382 106 W CB 2.000 31.360 29.460 -0.166 0.000 1.262 106 W HN 0.386 nan 8.180 nan 0.000 0.403 107 T N 2.783 117.586 114.554 0.415 0.000 2.845 107 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 107 T C 0.270 175.216 174.700 0.409 0.000 0.980 107 T CA -0.661 61.642 62.100 0.338 0.000 1.071 107 T CB 1.024 70.017 68.868 0.208 0.000 0.941 107 T HN 0.213 nan 8.240 nan 0.000 0.487 108 R N 3.112 123.813 120.500 0.336 0.000 2.484 108 R HA 0.131 4.471 4.340 -0.000 0.000 0.293 108 R C 0.389 176.693 176.300 0.007 0.000 1.023 108 R CA 0.014 56.149 56.100 0.060 0.000 1.037 108 R CB 0.189 30.503 30.300 0.024 0.000 0.951 108 R HN 0.611 nan 8.270 nan 0.000 0.418 109 M N 2.725 122.273 119.600 -0.086 0.000 2.248 109 M HA 0.003 4.483 4.480 -0.000 0.000 0.337 109 M C -0.201 176.077 176.300 -0.037 0.000 1.121 109 M CA 0.776 56.047 55.300 -0.048 0.000 1.155 109 M CB 0.585 33.120 32.600 -0.109 0.000 1.514 109 M HN 0.397 nan 8.290 nan 0.000 0.452 110 D N 3.736 124.129 120.400 -0.011 0.000 2.392 110 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 110 D C -0.701 175.594 176.300 -0.009 0.000 1.074 110 D CA -0.202 53.796 54.000 -0.002 0.000 0.838 110 D CB 1.254 42.060 40.800 0.009 0.000 1.067 110 D HN 0.294 nan 8.370 nan 0.000 0.511 111 I N 1.979 122.547 120.570 -0.003 0.000 2.359 111 I HA 0.094 4.263 4.170 -0.000 0.000 0.294 111 I C 0.819 176.938 176.117 0.003 0.000 0.987 111 I CA -0.286 61.009 61.300 -0.009 0.000 1.225 111 I CB 1.266 39.258 38.000 -0.014 0.000 1.366 111 I HN 0.356 nan 8.210 nan 0.000 0.466 112 D N 5.113 125.512 120.400 -0.001 0.000 2.955 112 D HA -0.221 4.419 4.640 -0.000 0.000 0.226 112 D C 1.254 177.556 176.300 0.003 0.000 1.178 112 D CA 1.551 55.551 54.000 0.002 0.000 0.808 112 D CB -0.677 40.125 40.800 0.003 0.000 1.099 112 D HN 1.150 nan 8.370 nan 0.000 0.421 113 G N -0.597 108.205 108.800 0.004 0.000 2.232 113 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.226 113 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.226 113 G C 0.131 175.034 174.900 0.005 0.000 0.996 113 G CA 0.459 45.563 45.100 0.005 0.000 0.626 113 G HN 0.517 nan 8.290 nan 0.000 0.509 114 K N 1.392 121.793 120.400 0.002 0.000 2.182 114 K HA 0.587 4.907 4.320 -0.000 0.000 0.262 114 K C -3.011 173.586 176.600 -0.006 0.000 0.957 114 K CA -2.198 54.087 56.287 -0.004 0.000 0.842 114 K CB 2.862 35.356 32.500 -0.011 0.000 1.099 114 K HN 0.106 nan 8.250 nan 0.000 0.438 115 P HA -0.050 nan 4.420 nan 0.000 0.267 115 P C -0.555 176.707 177.300 -0.063 0.000 1.209 115 P CA 0.226 63.311 63.100 -0.026 0.000 0.763 115 P CB 0.387 32.075 31.700 -0.020 0.000 0.816 116 H N 6.150 125.113 119.070 -0.179 0.000 2.629 116 H HA 0.092 4.647 4.556 -0.000 0.000 0.357 116 H C -1.291 173.848 175.328 -0.315 0.000 1.121 116 H CA -1.307 54.584 56.048 -0.262 0.000 1.406 116 H CB 1.207 30.774 29.762 -0.325 0.000 1.456 116 H HN 0.289 nan 8.280 nan 0.000 0.579 117 P HA -0.038 nan 4.420 nan 0.000 0.227 117 P C 0.262 177.459 177.300 -0.171 0.000 1.161 117 P CA 1.233 64.126 63.100 -0.345 0.000 0.788 117 P CB 0.472 31.999 31.700 -0.288 0.000 0.822 118 H N -3.648 115.339 119.070 -0.139 0.000 3.204 118 H HA 0.450 5.006 4.556 -0.000 0.000 0.240 118 H C -0.957 174.283 175.328 -0.146 0.000 1.259 118 H CA -0.334 55.676 56.048 -0.063 0.000 0.991 118 H CB -0.168 29.633 29.762 0.064 0.000 2.583 118 H HN -0.231 nan 8.280 nan 0.000 0.638 119 S N 1.137 116.521 115.700 -0.527 0.000 2.502 119 S HA 0.640 5.110 4.470 -0.000 0.000 0.304 119 S C -1.079 173.083 174.600 -0.730 0.000 1.097 119 S CA -0.425 57.511 58.200 -0.441 0.000 1.045 119 S CB 1.261 64.179 63.200 -0.470 0.000 1.019 119 S HN 0.281 nan 8.310 nan 0.000 0.481 120 F N 1.739 121.682 119.950 -0.012 0.000 2.588 120 F HA 0.657 5.184 4.527 -0.001 0.000 0.314 120 F C -0.180 175.759 175.800 0.232 0.000 1.069 120 F CA -0.875 57.179 58.000 0.091 0.000 0.931 120 F CB 1.298 40.327 39.000 0.047 0.000 1.260 120 F HN 0.371 nan 8.300 nan 0.000 0.465 121 I N 1.580 122.451 120.570 0.502 0.000 2.608 121 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 121 I C -0.709 175.631 176.117 0.371 0.000 1.049 121 I CA -1.127 60.424 61.300 0.419 0.000 1.063 121 I CB 1.725 39.849 38.000 0.207 0.000 1.248 121 I HN 0.641 nan 8.210 nan 0.000 0.424 122 R N 5.142 125.738 120.500 0.161 0.000 2.419 122 R HA 0.143 4.483 4.340 -0.000 0.000 0.305 122 R C 0.294 176.573 176.300 -0.036 0.000 1.242 122 R CA -0.185 55.818 56.100 -0.161 0.000 1.105 122 R CB -0.056 30.001 30.300 -0.404 0.000 1.116 122 R HN 0.636 nan 8.270 nan 0.000 0.523 123 D N 0.702 121.111 120.400 0.015 0.000 2.355 123 D HA 0.003 4.642 4.640 -0.000 0.000 0.218 123 D C -0.228 176.084 176.300 0.020 0.000 1.004 123 D CA 0.133 54.156 54.000 0.038 0.000 0.880 123 D CB 0.297 41.139 40.800 0.070 0.000 0.911 123 D HN 0.303 nan 8.370 nan 0.000 0.528 124 S N -1.198 114.499 115.700 -0.005 0.000 2.578 124 S HA 0.230 4.699 4.470 -0.000 0.000 0.272 124 S C -0.732 173.855 174.600 -0.022 0.000 1.145 124 S CA -0.505 57.694 58.200 -0.000 0.000 0.835 124 S CB 1.649 64.866 63.200 0.029 0.000 1.104 124 S HN -0.186 nan 8.310 nan 0.000 0.458 125 E N 1.498 121.692 120.200 -0.010 0.000 2.478 125 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 125 E C 0.402 177.011 176.600 0.016 0.000 1.045 125 E CA 0.162 56.557 56.400 -0.009 0.000 0.868 125 E CB 0.098 29.793 29.700 -0.009 0.000 0.885 125 E HN 0.647 nan 8.360 nan 0.000 0.505 126 E N 1.362 121.580 120.200 0.029 0.000 2.529 126 E HA -0.073 4.276 4.350 -0.000 0.000 0.259 126 E C -0.438 176.200 176.600 0.064 0.000 0.966 126 E CA 0.393 56.827 56.400 0.056 0.000 0.937 126 E CB 0.409 30.161 29.700 0.086 0.000 0.923 126 E HN -0.216 nan 8.360 nan 0.000 0.468 127 K N 3.616 124.053 120.400 0.063 0.000 2.267 127 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 127 K C -0.453 176.192 176.600 0.075 0.000 0.954 127 K CA -0.814 55.486 56.287 0.023 0.000 0.824 127 K CB 1.762 34.247 32.500 -0.025 0.000 1.167 127 K HN 0.508 nan 8.250 nan 0.000 0.431 128 R N 1.772 122.272 120.500 -0.000 0.000 2.437 128 R HA 0.345 4.685 4.340 -0.000 0.000 0.310 128 R C -1.002 175.246 176.300 -0.086 0.000 0.955 128 R CA -0.282 55.818 56.100 0.000 0.000 0.851 128 R CB 0.629 30.802 30.300 -0.212 0.000 1.161 128 R HN 0.711 nan 8.270 nan 0.000 0.446 129 N N 1.750 120.405 118.700 -0.075 0.000 2.380 129 N HA 0.579 5.319 4.740 -0.000 0.000 0.290 129 N C -1.493 173.942 175.510 -0.126 0.000 1.236 129 N CA -0.891 52.094 53.050 -0.108 0.000 0.780 129 N CB 2.483 40.910 38.487 -0.100 0.000 1.438 129 N HN 0.346 nan 8.380 nan 0.000 0.491 130 V N -2.556 117.292 119.914 -0.110 0.000 2.971 130 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 130 V C -1.385 174.659 176.094 -0.084 0.000 1.130 130 V CA -0.772 61.463 62.300 -0.107 0.000 0.964 130 V CB 1.900 33.659 31.823 -0.106 0.000 1.029 130 V HN 0.737 nan 8.190 nan 0.000 0.427 131 Q N 1.767 121.525 119.800 -0.069 0.000 2.330 131 Q HA 0.784 5.124 4.340 -0.000 0.000 0.269 131 Q C -2.017 173.973 176.000 -0.017 0.000 1.022 131 Q CA -0.640 55.138 55.803 -0.041 0.000 0.796 131 Q CB 2.386 31.101 28.738 -0.039 0.000 1.271 131 Q HN 0.849 nan 8.270 nan 0.000 0.450 132 V N 4.205 124.111 119.914 -0.012 0.000 2.483 132 V HA 0.367 4.487 4.120 -0.000 0.000 0.297 132 V C -1.036 175.071 176.094 0.022 0.000 1.027 132 V CA -0.762 61.536 62.300 -0.004 0.000 0.855 132 V CB 1.995 33.785 31.823 -0.056 0.000 0.995 132 V HN 0.782 nan 8.190 nan 0.000 0.424 133 D N 3.822 124.253 120.400 0.053 0.000 2.344 133 D HA 0.433 5.072 4.640 -0.000 0.000 0.239 133 D C -0.832 175.466 176.300 -0.003 0.000 1.064 133 D CA -0.172 53.867 54.000 0.066 0.000 0.829 133 D CB 2.754 43.665 40.800 0.185 0.000 1.129 133 D HN 0.227 nan 8.370 nan 0.000 0.506 134 V N 3.220 123.079 119.914 -0.092 0.000 2.313 134 V HA 0.228 4.347 4.120 -0.000 0.000 0.278 134 V C -0.119 175.925 176.094 -0.083 0.000 1.017 134 V CA -0.575 61.690 62.300 -0.059 0.000 0.823 134 V CB 1.690 33.483 31.823 -0.051 0.000 1.010 134 V HN 0.271 nan 8.190 nan 0.000 0.443 135 V N 4.333 124.234 119.914 -0.022 0.000 2.448 135 V HA 0.374 4.493 4.120 -0.000 0.000 0.295 135 V C 0.279 176.390 176.094 0.028 0.000 1.025 135 V CA -0.934 61.366 62.300 0.000 0.000 0.859 135 V CB 1.785 33.624 31.823 0.027 0.000 0.988 135 V HN 0.875 nan 8.190 nan 0.000 0.431 136 E N 2.767 122.999 120.200 0.053 0.000 2.558 136 E HA 0.262 4.612 4.350 -0.000 0.000 0.255 136 E C 1.351 177.977 176.600 0.044 0.000 0.968 136 E CA 1.316 57.757 56.400 0.068 0.000 0.939 136 E CB 0.289 30.075 29.700 0.143 0.000 0.921 136 E HN 1.092 nan 8.360 nan 0.000 0.477 137 G N 4.151 112.972 108.800 0.035 0.000 2.234 137 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.260 137 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.260 137 G C 0.983 175.898 174.900 0.025 0.000 0.987 137 G CA 0.726 45.840 45.100 0.024 0.000 0.625 137 G HN 0.587 nan 8.290 nan 0.000 0.532 138 K N -0.078 120.340 120.400 0.029 0.000 2.360 138 K HA 0.507 4.827 4.320 -0.000 0.000 0.196 138 K C 1.440 178.064 176.600 0.040 0.000 1.049 138 K CA 1.123 57.428 56.287 0.031 0.000 1.049 138 K CB 0.778 33.296 32.500 0.029 0.000 0.881 138 K HN 1.525 nan 8.250 nan 0.000 0.542 139 G N 0.948 109.776 108.800 0.046 0.000 2.512 139 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 139 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 139 G C -1.000 173.944 174.900 0.073 0.000 1.295 139 G CA -0.749 44.390 45.100 0.066 0.000 0.934 139 G HN 0.045 nan 8.290 nan 0.000 0.554 140 I N 1.316 121.956 120.570 0.117 0.000 2.382 140 I HA 0.353 4.522 4.170 -0.000 0.000 0.286 140 I C -1.077 175.131 176.117 0.152 0.000 1.002 140 I CA -0.683 60.696 61.300 0.131 0.000 1.135 140 I CB 1.867 39.964 38.000 0.162 0.000 1.288 140 I HN 0.297 nan 8.210 nan 0.000 0.448 141 D N 7.833 128.295 120.400 0.103 0.000 2.256 141 D HA 0.563 5.202 4.640 -0.000 0.000 0.240 141 D C -0.425 175.946 176.300 0.118 0.000 1.062 141 D CA -0.080 53.974 54.000 0.090 0.000 0.832 141 D CB 2.604 43.441 40.800 0.061 0.000 1.135 141 D HN 0.304 nan 8.370 nan 0.000 0.484 142 I N 1.815 122.492 120.570 0.178 0.000 2.436 142 I HA 0.258 4.427 4.170 -0.000 0.000 0.289 142 I C 0.089 176.366 176.117 0.268 0.000 1.010 142 I CA -0.679 60.744 61.300 0.205 0.000 1.098 142 I CB 1.895 40.035 38.000 0.233 0.000 1.266 142 I HN -0.119 nan 8.210 nan 0.000 0.434 143 K N 4.217 124.688 120.400 0.118 0.000 2.339 143 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 143 K C -0.846 175.688 176.600 -0.111 0.000 0.986 143 K CA -0.358 55.936 56.287 0.012 0.000 0.866 143 K CB 1.792 34.262 32.500 -0.051 0.000 1.103 143 K HN 0.520 nan 8.250 nan 0.000 0.441 144 S N 1.112 116.629 115.700 -0.306 0.000 2.578 144 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 144 S C -0.590 173.290 174.600 -1.200 0.000 1.195 144 S CA -0.708 57.102 58.200 -0.650 0.000 1.050 144 S CB 1.361 64.224 63.200 -0.561 0.000 1.012 144 S HN 0.705 nan 8.310 nan 0.000 0.511 145 S N 1.056 116.256 115.700 -0.834 0.000 2.565 145 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 145 S C -1.438 173.095 174.600 -0.112 0.000 1.153 145 S CA -1.072 56.742 58.200 -0.643 0.000 0.835 145 S CB 0.688 63.678 63.200 -0.350 0.000 1.122 145 S HN 0.657 nan 8.310 nan 0.000 0.462 146 L N -0.202 121.076 121.223 0.092 0.000 2.342 146 L HA 1.033 5.373 4.340 -0.000 0.000 0.271 146 L C -0.384 176.547 176.870 0.102 0.000 1.008 146 L CA -0.429 54.553 54.840 0.238 0.000 0.818 146 L CB 1.674 43.950 42.059 0.361 0.000 1.296 146 L HN 1.189 nan 8.230 nan 0.000 0.427 147 S N 0.016 115.771 115.700 0.091 0.000 2.565 147 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 147 S C 0.277 174.901 174.600 0.040 0.000 1.153 147 S CA -0.094 58.132 58.200 0.043 0.000 0.835 147 S CB 1.052 64.258 63.200 0.011 0.000 1.122 147 S HN 2.399 nan 8.310 nan 0.000 0.462 148 G N 0.039 108.851 108.800 0.019 0.000 2.147 148 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 148 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 148 G C -0.359 174.546 174.900 0.008 0.000 1.005 148 G CA 0.238 45.344 45.100 0.011 0.000 0.713 148 G HN 1.473 nan 8.290 nan 0.000 0.515 149 L N 1.884 123.109 121.223 0.003 0.000 2.260 149 L HA 0.759 5.099 4.340 -0.000 0.000 0.289 149 L C 0.115 176.946 176.870 -0.065 0.000 1.057 149 L CA -0.188 54.641 54.840 -0.017 0.000 0.811 149 L CB 1.243 43.297 42.059 -0.009 0.000 1.184 149 L HN 0.074 nan 8.230 nan 0.000 0.429 150 T N 5.746 120.255 114.554 -0.074 0.000 2.786 150 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 150 T C -0.543 174.069 174.700 -0.146 0.000 0.992 150 T CA -0.374 61.665 62.100 -0.101 0.000 0.954 150 T CB 1.185 70.020 68.868 -0.055 0.000 0.934 150 T HN 0.571 nan 8.240 nan 0.000 0.440 151 V N 2.125 121.887 119.914 -0.253 0.000 3.040 151 V HA 0.924 5.043 4.120 -0.000 0.000 0.312 151 V C -1.155 174.798 176.094 -0.235 0.000 1.115 151 V CA -1.173 60.929 62.300 -0.330 0.000 0.998 151 V CB 2.154 33.545 31.823 -0.719 0.000 1.042 151 V HN 0.815 nan 8.190 nan 0.000 0.433 152 L N 2.133 123.338 121.223 -0.029 0.000 2.482 152 L HA 0.754 5.094 4.340 -0.000 0.000 0.263 152 L C -0.969 176.035 176.870 0.222 0.000 0.957 152 L CA -0.513 54.370 54.840 0.070 0.000 0.836 152 L CB 2.089 44.093 42.059 -0.092 0.000 1.324 152 L HN 1.054 nan 8.230 nan 0.000 0.406 153 K N 1.169 121.673 120.400 0.173 0.000 2.378 153 K HA 0.467 4.786 4.320 -0.000 0.000 0.252 153 K C -0.170 176.371 176.600 -0.100 0.000 0.931 153 K CA -0.278 56.007 56.287 -0.003 0.000 0.794 153 K CB 1.943 34.322 32.500 -0.202 0.000 1.181 153 K HN 0.511 nan 8.250 nan 0.000 0.425 154 S N 0.899 116.536 115.700 -0.104 0.000 2.558 154 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 154 S C 0.599 175.142 174.600 -0.096 0.000 0.975 154 S CA 0.446 58.566 58.200 -0.133 0.000 0.912 154 S CB -0.019 63.120 63.200 -0.102 0.000 0.776 154 S HN 0.810 nan 8.310 nan 0.000 0.526 155 T N 0.309 114.818 114.554 -0.075 0.000 2.658 155 T HA 0.425 4.775 4.350 -0.000 0.000 0.305 155 T C -1.566 173.103 174.700 -0.050 0.000 1.551 155 T CA -0.322 61.757 62.100 -0.035 0.000 0.985 155 T CB 0.285 69.150 68.868 -0.005 0.000 1.731 155 T HN 0.041 nan 8.240 nan 0.000 0.486 156 N N 0.120 118.812 118.700 -0.013 0.000 2.783 156 N HA -0.104 4.635 4.740 -0.000 0.000 0.247 156 N C -1.177 174.305 175.510 -0.046 0.000 1.089 156 N CA 1.435 54.471 53.050 -0.024 0.000 0.690 156 N CB -1.233 37.218 38.487 -0.059 0.000 0.991 156 N HN 0.703 nan 8.380 nan 0.000 0.552 157 S N -0.659 115.039 115.700 -0.002 0.000 2.536 157 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 157 S C -1.243 173.401 174.600 0.074 0.000 1.134 157 S CA -0.595 57.606 58.200 0.002 0.000 0.897 157 S CB 1.233 64.409 63.200 -0.040 0.000 1.094 157 S HN 0.236 nan 8.310 nan 0.000 0.473 158 Q N 1.728 121.582 119.800 0.089 0.000 2.544 158 Q HA 0.737 5.076 4.340 -0.000 0.000 0.291 158 Q C -1.843 174.237 176.000 0.134 0.000 1.068 158 Q CA -0.812 55.065 55.803 0.123 0.000 0.785 158 Q CB 2.068 30.914 28.738 0.181 0.000 1.481 158 Q HN 0.515 nan 8.270 nan 0.000 0.430 159 F N 2.403 122.282 119.950 -0.118 0.000 2.991 159 F HA 0.548 5.075 4.527 -0.000 0.000 0.355 159 F C -2.139 173.635 175.800 -0.043 0.000 1.262 159 F CA -0.591 57.323 58.000 -0.144 0.000 1.127 159 F CB 1.011 39.987 39.000 -0.041 0.000 1.447 159 F HN 0.661 nan 8.300 nan 0.000 0.584 160 W N 2.938 123.930 121.300 -0.513 0.000 3.005 160 W HA 0.573 5.233 4.660 -0.000 0.000 0.343 160 W C 0.343 176.507 176.519 -0.592 0.000 1.243 160 W CA -1.370 55.542 57.345 -0.722 0.000 1.186 160 W CB 0.998 29.761 29.460 -1.161 0.000 1.453 160 W HN 1.203 nan 8.180 nan 0.000 0.575 161 G N 0.664 109.219 108.800 -0.409 0.000 2.143 161 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.249 161 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.249 161 G C -0.311 174.357 174.900 -0.387 0.000 0.981 161 G CA 0.344 45.281 45.100 -0.272 0.000 0.665 161 G HN 0.882 nan 8.290 nan 0.000 0.528 162 F N -0.652 119.075 119.950 -0.370 0.000 2.378 162 F HA 0.736 5.263 4.527 -0.000 0.000 0.319 162 F C 0.902 176.629 175.800 -0.121 0.000 1.155 162 F CA -1.879 55.961 58.000 -0.266 0.000 1.157 162 F CB 0.513 39.300 39.000 -0.354 0.000 1.252 162 F HN 0.116 nan 8.300 nan 0.000 0.550 163 L N 2.432 123.743 121.223 0.146 0.000 2.453 163 L HA 0.282 4.621 4.340 -0.000 0.000 0.272 163 L C -0.370 176.594 176.870 0.156 0.000 1.182 163 L CA -0.025 54.872 54.840 0.095 0.000 0.858 163 L CB 0.238 42.357 42.059 0.100 0.000 1.120 163 L HN 0.715 nan 8.230 nan 0.000 0.474 164 R N 4.231 124.773 120.500 0.069 0.000 2.437 164 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 164 R C -1.305 175.041 176.300 0.077 0.000 0.955 164 R CA -0.754 55.397 56.100 0.084 0.000 0.851 164 R CB 1.611 31.913 30.300 0.003 0.000 1.161 164 R HN 0.745 nan 8.270 nan 0.000 0.446 165 D N 0.407 120.869 120.400 0.103 0.000 3.158 165 D HA -0.057 4.583 4.640 -0.000 0.000 0.314 165 D C 0.461 176.784 176.300 0.039 0.000 1.308 165 D CA -0.649 53.401 54.000 0.083 0.000 1.001 165 D CB 0.045 40.927 40.800 0.137 0.000 1.389 165 D HN 0.376 nan 8.370 nan 0.000 0.595 166 E N -0.514 119.662 120.200 -0.040 0.000 2.511 166 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 166 E C 0.156 176.504 176.600 -0.421 0.000 1.066 166 E CA 0.622 56.889 56.400 -0.222 0.000 0.871 166 E CB -0.436 29.097 29.700 -0.278 0.000 0.863 166 E HN 0.555 nan 8.360 nan 0.000 0.520 167 Y N 0.753 121.072 120.300 0.032 0.000 2.467 167 Y HA 0.224 4.774 4.550 -0.000 0.000 0.250 167 Y C 0.567 176.490 175.900 0.038 0.000 1.155 167 Y CA -0.029 58.089 58.100 0.029 0.000 1.249 167 Y CB 0.887 39.364 38.460 0.027 0.000 1.146 167 Y HN -0.142 nan 8.280 nan 0.000 0.524 168 T N 0.205 114.842 114.554 0.138 0.000 2.806 168 T HA 0.259 4.608 4.350 -0.000 0.000 0.290 168 T C 1.093 175.849 174.700 0.094 0.000 0.966 168 T CA 0.183 62.366 62.100 0.138 0.000 1.060 168 T CB 1.261 70.238 68.868 0.182 0.000 0.927 168 T HN 0.365 nan 8.240 nan 0.000 0.485 169 T N 0.127 114.733 114.554 0.087 0.000 3.009 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.267 169 T C 0.426 175.171 174.700 0.076 0.000 0.942 169 T CA -0.452 61.685 62.100 0.061 0.000 0.883 169 T CB -0.087 68.797 68.868 0.027 0.000 1.192 169 T HN 0.298 nan 8.240 nan 0.000 0.524 170 L N 2.956 124.239 121.223 0.100 0.000 2.462 170 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 170 L C -0.027 176.993 176.870 0.251 0.000 1.166 170 L CA 0.130 55.036 54.840 0.111 0.000 0.880 170 L CB 0.219 42.279 42.059 0.001 0.000 1.142 170 L HN 0.094 nan 8.230 nan 0.000 0.473 171 K N 4.093 124.608 120.400 0.193 0.000 2.185 171 K HA 0.258 4.577 4.320 -0.000 0.000 0.271 171 K C -0.234 176.541 176.600 0.291 0.000 1.013 171 K CA -0.430 55.981 56.287 0.208 0.000 0.943 171 K CB 0.616 33.203 32.500 0.144 0.000 0.998 171 K HN 0.595 nan 8.250 nan 0.000 0.468 172 E N 0.739 121.070 120.200 0.219 0.000 2.383 172 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 172 E C -0.254 176.451 176.600 0.176 0.000 1.050 172 E CA 0.167 56.647 56.400 0.134 0.000 0.896 172 E CB 1.264 30.953 29.700 -0.017 0.000 0.982 172 E HN 0.375 nan 8.360 nan 0.000 0.424 173 T N 1.046 115.646 114.554 0.077 0.000 2.883 173 T HA 0.277 4.627 4.350 -0.000 0.000 0.301 173 T C -0.981 173.777 174.700 0.096 0.000 1.158 173 T CA -0.641 61.584 62.100 0.209 0.000 1.007 173 T CB 0.747 69.755 68.868 0.235 0.000 1.186 173 T HN 0.579 nan 8.240 nan 0.000 0.499 174 W N 1.755 123.168 121.300 0.189 0.000 2.846 174 W HA 0.312 4.972 4.660 -0.000 0.000 0.391 174 W C -0.151 176.458 176.519 0.151 0.000 1.011 174 W CA -0.289 57.163 57.345 0.178 0.000 1.832 174 W CB 0.604 30.091 29.460 0.045 0.000 1.151 174 W HN 0.646 nan 8.180 nan 0.000 0.582 175 D N 0.815 121.387 120.400 0.287 0.000 2.738 175 D HA 0.241 4.881 4.640 -0.000 0.000 0.218 175 D C -0.538 175.863 176.300 0.169 0.000 1.345 175 D CA -0.060 54.060 54.000 0.199 0.000 0.943 175 D CB 1.091 42.000 40.800 0.182 0.000 1.514 175 D HN 0.031 nan 8.370 nan 0.000 0.585 176 R N 2.046 122.615 120.500 0.115 0.000 2.766 176 R HA 0.635 4.974 4.340 -0.000 0.000 0.270 176 R C -0.815 175.482 176.300 -0.005 0.000 1.035 176 R CA -1.010 55.144 56.100 0.090 0.000 0.911 176 R CB 0.641 31.019 30.300 0.131 0.000 1.243 176 R HN 0.203 nan 8.270 nan 0.000 0.460 177 I N 1.314 121.839 120.570 -0.076 0.000 2.474 177 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 177 I C -0.625 175.444 176.117 -0.080 0.000 1.048 177 I CA -0.853 60.342 61.300 -0.175 0.000 1.383 177 I CB 1.336 39.099 38.000 -0.394 0.000 1.412 177 I HN 0.382 nan 8.210 nan 0.000 0.531 178 L N 6.372 127.554 121.223 -0.068 0.000 2.372 178 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 178 L C -0.585 176.335 176.870 0.083 0.000 0.988 178 L CA 0.310 55.160 54.840 0.016 0.000 0.833 178 L CB 1.625 43.702 42.059 0.029 0.000 1.236 178 L HN 0.571 nan 8.230 nan 0.000 0.410 179 S N 3.131 118.851 115.700 0.032 0.000 2.548 179 S HA 0.913 5.383 4.470 -0.000 0.000 0.286 179 S C -0.873 173.705 174.600 -0.037 0.000 1.098 179 S CA -0.169 58.037 58.200 0.010 0.000 0.930 179 S CB 1.610 64.810 63.200 0.000 0.000 1.070 179 S HN 0.886 nan 8.310 nan 0.000 0.480 180 T N 1.987 116.476 114.554 -0.109 0.000 2.827 180 T HA 0.370 4.720 4.350 -0.000 0.000 0.328 180 T C -2.285 172.327 174.700 -0.146 0.000 1.598 180 T CA -0.598 61.428 62.100 -0.123 0.000 1.043 180 T CB 1.304 70.107 68.868 -0.108 0.000 1.447 180 T HN 0.597 nan 8.240 nan 0.000 0.491 181 D N 1.196 121.538 120.400 -0.098 0.000 2.225 181 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 181 D C -0.485 175.780 176.300 -0.059 0.000 1.052 181 D CA -0.043 53.911 54.000 -0.077 0.000 0.909 181 D CB 1.810 42.582 40.800 -0.046 0.000 1.186 181 D HN 0.292 nan 8.370 nan 0.000 0.431 182 V N 1.982 121.873 119.914 -0.038 0.000 2.540 182 V HA 0.315 4.435 4.120 -0.000 0.000 0.302 182 V C -0.338 175.784 176.094 0.046 0.000 1.035 182 V CA -0.727 61.589 62.300 0.027 0.000 0.873 182 V CB 2.198 34.040 31.823 0.031 0.000 0.992 182 V HN 0.424 nan 8.190 nan 0.000 0.428 183 D N 3.223 123.662 120.400 0.065 0.000 2.549 183 D HA 0.688 5.328 4.640 -0.000 0.000 0.251 183 D C -0.820 175.457 176.300 -0.038 0.000 1.153 183 D CA -0.059 53.952 54.000 0.017 0.000 0.861 183 D CB 2.298 43.100 40.800 0.004 0.000 1.207 183 D HN 0.736 nan 8.370 nan 0.000 0.543 184 A N 2.461 125.221 122.820 -0.100 0.000 2.353 184 A HA 0.612 4.932 4.320 -0.000 0.000 0.299 184 A C -0.497 177.018 177.584 -0.115 0.000 1.089 184 A CA -0.544 51.297 52.037 -0.326 0.000 0.736 184 A CB 1.489 20.230 19.000 -0.432 0.000 1.195 184 A HN 0.328 nan 8.150 nan 0.000 0.447 185 T N 2.673 117.131 114.554 -0.160 0.000 2.792 185 T HA 0.575 4.924 4.350 -0.000 0.000 0.280 185 T C -0.747 173.956 174.700 0.006 0.000 0.990 185 T CA -0.061 61.934 62.100 -0.176 0.000 0.960 185 T CB 0.416 69.183 68.868 -0.168 0.000 0.939 185 T HN 0.703 nan 8.240 nan 0.000 0.439 186 W N 2.486 123.682 121.300 -0.174 0.000 2.475 186 W HA 0.715 5.375 4.660 -0.000 0.000 0.317 186 W C -0.249 176.119 176.519 -0.251 0.000 1.046 186 W CA -1.282 55.906 57.345 -0.261 0.000 1.215 186 W CB 0.661 29.893 29.460 -0.380 0.000 1.335 186 W HN 0.476 nan 8.180 nan 0.000 0.471 187 Q N 3.338 123.090 119.800 -0.079 0.000 2.303 187 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 187 Q C -1.021 174.927 176.000 -0.087 0.000 0.941 187 Q CA -0.350 55.418 55.803 -0.058 0.000 0.931 187 Q CB 0.767 29.489 28.738 -0.026 0.000 1.215 187 Q HN 0.595 nan 8.270 nan 0.000 0.437 188 W N 2.877 124.206 121.300 0.048 0.000 2.161 188 W HA 0.300 4.959 4.660 -0.000 0.000 0.344 188 W C 0.419 176.813 176.519 -0.208 0.000 1.262 188 W CA -0.506 56.825 57.345 -0.023 0.000 1.270 188 W CB 0.515 30.009 29.460 0.057 0.000 1.126 188 W HN 0.466 nan 8.180 nan 0.000 0.598 189 K N 3.013 123.389 120.400 -0.039 0.000 2.489 189 K HA -0.143 4.177 4.320 -0.000 0.000 0.278 189 K C 0.576 176.896 176.600 -0.467 0.000 1.000 189 K CA -0.157 56.002 56.287 -0.213 0.000 1.012 189 K CB 0.223 32.604 32.500 -0.199 0.000 0.903 189 K HN 0.529 nan 8.250 nan 0.000 0.485 190 N N 4.082 122.633 118.700 -0.249 0.000 2.359 190 N HA -0.094 4.646 4.740 -0.000 0.000 0.261 190 N C -1.120 174.244 175.510 -0.244 0.000 1.267 190 N CA 0.369 53.298 53.050 -0.202 0.000 0.864 190 N CB 0.216 38.669 38.487 -0.057 0.000 1.063 190 N HN 0.206 nan 8.380 nan 0.000 0.474 191 F N 1.408 121.412 119.950 0.090 0.000 2.385 191 F HA 0.141 4.668 4.527 -0.000 0.000 0.336 191 F C 1.956 177.795 175.800 0.064 0.000 1.100 191 F CA -0.749 57.304 58.000 0.088 0.000 1.116 191 F CB 1.462 40.518 39.000 0.093 0.000 1.166 191 F HN 0.574 nan 8.300 nan 0.000 0.511 192 S N 1.046 116.903 115.700 0.262 0.000 2.399 192 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 192 S C 0.804 175.476 174.600 0.120 0.000 1.022 192 S CA 0.805 59.094 58.200 0.149 0.000 0.983 192 S CB -0.477 62.795 63.200 0.121 0.000 0.803 192 S HN 1.036 nan 8.310 nan 0.000 0.480 193 G N -0.708 108.171 108.800 0.131 0.000 2.340 193 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 193 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 193 G C -0.067 174.856 174.900 0.038 0.000 1.291 193 G CA -0.296 44.847 45.100 0.072 0.000 0.841 193 G HN 0.171 nan 8.290 nan 0.000 0.500 194 L N -0.056 121.166 121.223 -0.002 0.000 2.127 194 L HA -0.116 4.223 4.340 -0.000 0.000 0.211 194 L C 2.903 179.737 176.870 -0.059 0.000 1.089 194 L CA 2.024 56.839 54.840 -0.041 0.000 0.757 194 L CB -0.021 42.014 42.059 -0.041 0.000 0.899 194 L HN 0.771 nan 8.230 nan 0.000 0.434 195 Q N -0.532 119.245 119.800 -0.039 0.000 2.187 195 Q HA -0.231 4.108 4.340 -0.000 0.000 0.199 195 Q C 1.986 177.941 176.000 -0.075 0.000 0.957 195 Q CA 1.156 56.928 55.803 -0.052 0.000 0.857 195 Q CB 0.169 28.887 28.738 -0.033 0.000 0.929 195 Q HN 0.480 nan 8.270 nan 0.000 0.453 196 E N -0.682 119.493 120.200 -0.041 0.000 2.072 196 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 196 E C 1.921 178.417 176.600 -0.174 0.000 0.985 196 E CA 1.165 57.547 56.400 -0.031 0.000 0.801 196 E CB 0.255 30.056 29.700 0.168 0.000 0.750 196 E HN 0.198 nan 8.360 nan 0.000 0.452 197 V N 1.016 120.771 119.914 -0.266 0.000 2.261 197 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 197 V C 2.340 178.327 176.094 -0.180 0.000 1.047 197 V CA 1.984 64.043 62.300 -0.403 0.000 1.015 197 V CB -0.540 31.082 31.823 -0.335 0.000 0.642 197 V HN 0.236 nan 8.190 nan 0.000 0.446 198 R N 0.875 121.294 120.500 -0.135 0.000 2.105 198 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 198 R C 2.625 178.854 176.300 -0.118 0.000 1.135 198 R CA 1.755 57.800 56.100 -0.092 0.000 0.967 198 R CB -0.639 29.613 30.300 -0.081 0.000 0.861 198 R HN 0.698 nan 8.270 nan 0.000 0.442 199 S N 0.248 115.830 115.700 -0.195 0.000 2.399 199 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 199 S C 1.521 175.912 174.600 -0.347 0.000 1.022 199 S CA 0.993 59.023 58.200 -0.283 0.000 0.983 199 S CB -0.237 62.739 63.200 -0.373 0.000 0.803 199 S HN 0.411 nan 8.310 nan 0.000 0.480 200 H N 0.338 119.293 119.070 -0.192 0.000 2.539 200 H HA 0.338 4.894 4.556 -0.000 0.000 0.269 200 H C 2.077 177.162 175.328 -0.404 0.000 0.980 200 H CA 0.461 56.326 56.048 -0.305 0.000 1.152 200 H CB -0.153 29.341 29.762 -0.445 0.000 1.407 200 H HN 0.260 nan 8.280 nan 0.000 0.564 201 V N 2.116 121.992 119.914 -0.063 0.000 2.280 201 V HA -0.278 3.841 4.120 -0.000 0.000 0.258 201 V C -0.394 175.713 176.094 0.022 0.000 1.081 201 V CA 2.380 64.737 62.300 0.094 0.000 1.070 201 V CB -1.342 30.537 31.823 0.093 0.000 0.666 201 V HN 0.381 nan 8.190 nan 0.000 0.450 202 P HA -0.124 nan 4.420 nan 0.000 0.222 202 P C 1.462 178.758 177.300 -0.006 0.000 1.147 202 P CA 1.265 64.370 63.100 0.007 0.000 0.790 202 P CB -0.093 31.609 31.700 0.004 0.000 0.780 203 K N -1.817 118.489 120.400 -0.155 0.000 2.217 203 K HA -0.049 4.270 4.320 -0.000 0.000 0.202 203 K C 1.697 178.307 176.600 0.015 0.000 1.051 203 K CA 0.976 57.194 56.287 -0.115 0.000 0.952 203 K CB -0.442 31.942 32.500 -0.194 0.000 0.736 203 K HN 0.129 nan 8.250 nan 0.000 0.453 204 F N 2.307 122.363 119.950 0.177 0.000 2.026 204 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 204 F C 2.053 178.091 175.800 0.397 0.000 1.133 204 F CA 1.350 59.522 58.000 0.286 0.000 1.188 204 F CB -0.911 38.130 39.000 0.069 0.000 0.968 204 F HN -0.008 nan 8.300 nan 0.000 0.476 205 D N 0.141 120.804 120.400 0.437 0.000 2.149 205 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 205 D C 2.273 178.827 176.300 0.424 0.000 0.990 205 D CA 1.495 55.732 54.000 0.395 0.000 0.839 205 D CB -0.741 40.208 40.800 0.247 0.000 0.948 205 D HN 0.256 nan 8.370 nan 0.000 0.460 206 A N 0.144 123.141 122.820 0.296 0.000 1.898 206 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 206 A C 2.355 180.044 177.584 0.175 0.000 1.181 206 A CA 1.940 54.100 52.037 0.205 0.000 0.620 206 A CB -0.787 18.292 19.000 0.131 0.000 0.819 206 A HN 0.218 nan 8.150 nan 0.000 0.442 207 T N -1.760 112.942 114.554 0.246 0.000 2.857 207 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 207 T C 1.460 176.121 174.700 -0.064 0.000 1.048 207 T CA 1.307 63.450 62.100 0.072 0.000 1.139 207 T CB -0.303 68.690 68.868 0.208 0.000 0.874 207 T HN 0.754 nan 8.240 nan 0.000 0.455 208 W N 2.279 123.679 121.300 0.167 0.000 2.355 208 W HA -0.038 4.622 4.660 -0.000 0.000 0.309 208 W C 2.482 179.021 176.519 0.032 0.000 1.206 208 W CA 1.104 58.587 57.345 0.230 0.000 1.284 208 W CB -0.557 29.176 29.460 0.455 0.000 1.145 208 W HN 0.212 nan 8.180 nan 0.000 0.502 209 A N -0.108 122.715 122.820 0.004 0.000 1.902 209 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 209 A C 1.929 179.320 177.584 -0.321 0.000 1.181 209 A CA 2.486 54.367 52.037 -0.261 0.000 0.623 209 A CB -1.406 17.639 19.000 0.075 0.000 0.818 209 A HN 0.329 nan 8.150 nan 0.000 0.443 210 T N 0.169 114.581 114.554 -0.236 0.000 2.708 210 T HA -0.023 4.326 4.350 -0.000 0.000 0.266 210 T C 2.261 176.757 174.700 -0.340 0.000 1.037 210 T CA 1.696 63.649 62.100 -0.244 0.000 1.146 210 T CB -0.496 68.250 68.868 -0.203 0.000 0.865 210 T HN 0.607 nan 8.240 nan 0.000 0.435 211 A N 1.537 124.040 122.820 -0.528 0.000 1.908 211 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 211 A C 2.281 179.637 177.584 -0.380 0.000 1.181 211 A CA 1.979 53.669 52.037 -0.577 0.000 0.627 211 A CB -0.590 17.716 19.000 -1.157 0.000 0.818 211 A HN 0.436 nan 8.150 nan 0.000 0.445 212 R N -0.221 119.984 120.500 -0.491 0.000 2.115 212 R HA -0.133 4.206 4.340 -0.000 0.000 0.230 212 R C 2.194 178.344 176.300 -0.250 0.000 1.111 212 R CA 1.585 57.446 56.100 -0.398 0.000 0.976 212 R CB -0.213 29.680 30.300 -0.678 0.000 0.870 212 R HN 0.761 nan 8.270 nan 0.000 0.445 213 E N -0.066 119.988 120.200 -0.243 0.000 2.158 213 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 213 E C 1.675 178.215 176.600 -0.100 0.000 0.982 213 E CA 0.903 57.217 56.400 -0.144 0.000 0.823 213 E CB 0.198 29.823 29.700 -0.125 0.000 0.766 213 E HN 0.202 nan 8.360 nan 0.000 0.468 214 V N 1.205 121.049 119.914 -0.117 0.000 2.358 214 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 214 V C 2.371 178.445 176.094 -0.033 0.000 1.047 214 V CA 2.111 64.365 62.300 -0.077 0.000 1.035 214 V CB -0.632 31.133 31.823 -0.098 0.000 0.658 214 V HN 0.372 nan 8.190 nan 0.000 0.452 215 T N 0.345 114.891 114.554 -0.014 0.000 2.708 215 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 215 T C 1.872 176.601 174.700 0.048 0.000 1.037 215 T CA 1.473 63.598 62.100 0.042 0.000 1.146 215 T CB -0.301 68.619 68.868 0.087 0.000 0.865 215 T HN 0.136 nan 8.240 nan 0.000 0.435 216 L N 1.181 122.415 121.223 0.018 0.000 2.027 216 L HA 0.031 4.370 4.340 -0.000 0.000 0.206 216 L C 2.396 179.320 176.870 0.090 0.000 1.074 216 L CA 1.736 56.607 54.840 0.052 0.000 0.745 216 L CB -0.768 41.292 42.059 0.002 0.000 0.898 216 L HN 0.239 nan 8.230 nan 0.000 0.433 217 K N -1.466 118.953 120.400 0.033 0.000 2.062 217 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 217 K C 1.879 178.488 176.600 0.015 0.000 1.051 217 K CA 1.676 57.974 56.287 0.019 0.000 0.941 217 K CB -0.116 32.379 32.500 -0.009 0.000 0.719 217 K HN 0.208 nan 8.250 nan 0.000 0.440 218 T N 0.877 115.438 114.554 0.013 0.000 2.746 218 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 218 T C 1.354 176.056 174.700 0.002 0.000 1.039 218 T CA 1.401 63.497 62.100 -0.007 0.000 1.142 218 T CB -0.416 68.436 68.868 -0.026 0.000 0.866 218 T HN 0.315 nan 8.240 nan 0.000 0.444 219 F N 2.456 122.364 119.950 -0.071 0.000 2.069 219 F HA -0.075 4.451 4.527 -0.000 0.000 0.298 219 F C 2.494 178.263 175.800 -0.051 0.000 1.113 219 F CA 1.243 59.203 58.000 -0.068 0.000 1.214 219 F CB -0.810 38.152 39.000 -0.064 0.000 0.978 219 F HN 0.143 nan 8.300 nan 0.000 0.474 220 A N -0.102 122.684 122.820 -0.057 0.000 1.908 220 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 220 A C 2.092 179.578 177.584 -0.163 0.000 1.181 220 A CA 2.070 54.032 52.037 -0.125 0.000 0.627 220 A CB -0.817 18.198 19.000 0.026 0.000 0.818 220 A HN 0.631 nan 8.150 nan 0.000 0.445 221 E N -0.640 119.495 120.200 -0.109 0.000 2.276 221 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 221 E C -0.146 176.397 176.600 -0.095 0.000 0.983 221 E CA 0.003 56.351 56.400 -0.086 0.000 0.861 221 E CB 0.011 29.683 29.700 -0.047 0.000 0.817 221 E HN 0.489 nan 8.360 nan 0.000 0.485 222 D N 1.425 121.754 120.400 -0.118 0.000 2.425 222 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 222 D C -0.567 175.667 176.300 -0.111 0.000 1.147 222 D CA 0.220 54.163 54.000 -0.095 0.000 0.879 222 D CB 0.423 41.169 40.800 -0.089 0.000 1.179 222 D HN -0.113 nan 8.370 nan 0.000 0.456 223 N N 1.951 120.619 118.700 -0.054 0.000 2.816 223 N HA 0.224 4.964 4.740 -0.000 0.000 0.236 223 N C -1.647 173.871 175.510 0.014 0.000 1.076 223 N CA -0.484 52.549 53.050 -0.028 0.000 0.902 223 N CB 0.201 38.691 38.487 0.004 0.000 1.149 223 N HN 0.264 nan 8.380 nan 0.000 0.506 224 S N 0.748 116.446 115.700 -0.004 0.000 2.661 224 S HA 0.757 5.226 4.470 -0.000 0.000 0.285 224 S C 0.411 175.017 174.600 0.010 0.000 1.138 224 S CA -0.535 57.677 58.200 0.020 0.000 0.855 224 S CB 1.356 64.551 63.200 -0.008 0.000 1.136 224 S HN 0.271 nan 8.310 nan 0.000 0.484 225 A N 0.471 123.279 122.820 -0.020 0.000 2.275 225 A HA 0.560 4.879 4.320 -0.000 0.000 0.212 225 A C 0.805 178.330 177.584 -0.098 0.000 1.201 225 A CA 0.156 52.110 52.037 -0.138 0.000 0.843 225 A CB -0.523 18.131 19.000 -0.577 0.000 0.873 225 A HN 0.931 nan 8.150 nan 0.000 0.492 226 S N -0.743 114.913 115.700 -0.073 0.000 2.779 226 S HA 0.394 4.863 4.470 -0.000 0.000 0.293 226 S C 0.755 175.319 174.600 -0.060 0.000 1.150 226 S CA -0.472 57.692 58.200 -0.060 0.000 1.057 226 S CB 1.225 64.384 63.200 -0.069 0.000 1.021 226 S HN 0.081 nan 8.310 nan 0.000 0.485 227 V N 5.430 125.297 119.914 -0.078 0.000 2.427 227 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 227 V C 2.355 178.419 176.094 -0.049 0.000 1.051 227 V CA 1.821 64.083 62.300 -0.064 0.000 1.048 227 V CB -0.631 31.144 31.823 -0.080 0.000 0.666 227 V HN 0.770 nan 8.190 nan 0.000 0.456 228 Q N 0.425 120.199 119.800 -0.044 0.000 2.077 228 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 228 Q C 2.364 178.363 176.000 -0.002 0.000 0.989 228 Q CA 2.260 58.051 55.803 -0.021 0.000 0.853 228 Q CB -0.704 28.018 28.738 -0.026 0.000 0.907 228 Q HN 0.654 nan 8.270 nan 0.000 0.418 229 A N -0.220 122.588 122.820 -0.020 0.000 1.902 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 229 A C 2.257 179.861 177.584 0.034 0.000 1.181 229 A CA 1.902 53.940 52.037 0.001 0.000 0.623 229 A CB -0.973 18.011 19.000 -0.027 0.000 0.818 229 A HN 0.399 nan 8.150 nan 0.000 0.443 230 T N 1.129 115.675 114.554 -0.013 0.000 2.708 230 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 230 T C 1.995 176.641 174.700 -0.089 0.000 1.037 230 T CA 2.030 64.107 62.100 -0.039 0.000 1.146 230 T CB -0.464 68.374 68.868 -0.049 0.000 0.865 230 T HN 0.731 nan 8.240 nan 0.000 0.435 231 M N -0.355 119.170 119.600 -0.125 0.000 2.319 231 M HA 0.019 4.499 4.480 -0.000 0.000 0.265 231 M C 2.223 178.417 176.300 -0.176 0.000 1.068 231 M CA 1.570 56.682 55.300 -0.313 0.000 1.118 231 M CB -0.892 31.515 32.600 -0.321 0.000 1.395 231 M HN 0.171 nan 8.290 nan 0.000 0.435 232 Y N 2.244 122.471 120.300 -0.122 0.000 2.145 232 Y HA -0.158 4.391 4.550 -0.000 0.000 0.286 232 Y C 2.120 177.987 175.900 -0.055 0.000 1.145 232 Y CA 1.964 60.031 58.100 -0.056 0.000 1.148 232 Y CB -0.175 38.263 38.460 -0.036 0.000 0.981 232 Y HN 0.198 nan 8.280 nan 0.000 0.507 233 K N -0.427 119.991 120.400 0.030 0.000 2.147 233 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 233 K C 2.076 178.605 176.600 -0.117 0.000 1.049 233 K CA 1.899 58.158 56.287 -0.047 0.000 0.936 233 K CB -0.244 32.260 32.500 0.006 0.000 0.722 233 K HN 0.403 nan 8.250 nan 0.000 0.446 234 M N 0.484 119.997 119.600 -0.145 0.000 2.067 234 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 234 M C 2.523 178.796 176.300 -0.045 0.000 1.069 234 M CA 1.732 56.956 55.300 -0.127 0.000 1.117 234 M CB -0.441 31.980 32.600 -0.298 0.000 1.334 234 M HN 0.239 nan 8.290 nan 0.000 0.407 235 A N 0.041 122.841 122.820 -0.033 0.000 1.883 235 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 235 A C 1.991 179.484 177.584 -0.151 0.000 1.186 235 A CA 1.809 53.847 52.037 0.003 0.000 0.624 235 A CB -0.785 18.220 19.000 0.008 0.000 0.822 235 A HN 0.515 nan 8.150 nan 0.000 0.444 236 E N -0.698 119.332 120.200 -0.284 0.000 2.038 236 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 236 E C 2.344 178.849 176.600 -0.158 0.000 1.000 236 E CA 1.652 57.890 56.400 -0.269 0.000 0.803 236 E CB -0.196 29.315 29.700 -0.315 0.000 0.750 236 E HN 0.743 nan 8.360 nan 0.000 0.448 237 Q N 0.265 119.986 119.800 -0.132 0.000 2.077 237 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 237 Q C 2.269 178.198 176.000 -0.119 0.000 0.989 237 Q CA 1.573 57.314 55.803 -0.104 0.000 0.853 237 Q CB -0.155 28.531 28.738 -0.088 0.000 0.907 237 Q HN 0.328 nan 8.270 nan 0.000 0.418 238 I N 0.191 120.681 120.570 -0.133 0.000 2.226 238 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 238 I C 2.088 178.095 176.117 -0.184 0.000 1.100 238 I CA 1.025 62.213 61.300 -0.186 0.000 1.374 238 I CB -0.183 37.687 38.000 -0.217 0.000 1.057 238 I HN 0.235 nan 8.210 nan 0.000 0.413 239 L N 0.272 121.403 121.223 -0.152 0.000 2.083 239 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 239 L C 2.747 179.552 176.870 -0.109 0.000 1.083 239 L CA 1.219 55.979 54.840 -0.134 0.000 0.752 239 L CB -0.587 41.402 42.059 -0.116 0.000 0.899 239 L HN 0.243 nan 8.230 nan 0.000 0.433 240 A N -0.292 122.468 122.820 -0.099 0.000 2.015 240 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 240 A C 2.268 179.811 177.584 -0.070 0.000 1.163 240 A CA 1.164 53.156 52.037 -0.074 0.000 0.646 240 A CB -0.305 18.655 19.000 -0.067 0.000 0.806 240 A HN 0.341 nan 8.150 nan 0.000 0.448 241 R N -1.767 118.679 120.500 -0.091 0.000 2.312 241 R HA 0.104 4.444 4.340 -0.000 0.000 0.205 241 R C -0.005 176.246 176.300 -0.081 0.000 0.904 241 R CA 0.321 56.371 56.100 -0.082 0.000 1.052 241 R CB 0.315 30.555 30.300 -0.099 0.000 1.014 241 R HN 0.433 nan 8.270 nan 0.000 0.503 242 Q N 0.278 120.017 119.800 -0.101 0.000 2.374 242 Q HA 0.086 4.425 4.340 -0.000 0.000 0.250 242 Q C -0.215 175.739 176.000 -0.075 0.000 0.918 242 Q CA -0.166 55.585 55.803 -0.086 0.000 0.778 242 Q CB 1.778 30.416 28.738 -0.165 0.000 1.328 242 Q HN -0.151 nan 8.270 nan 0.000 0.445 243 Q N 3.439 123.226 119.800 -0.021 0.000 2.230 243 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 243 Q C 0.749 176.749 176.000 0.001 0.000 0.963 243 Q CA 1.177 56.972 55.803 -0.012 0.000 0.866 243 Q CB 0.265 29.007 28.738 0.008 0.000 0.931 243 Q HN 0.776 nan 8.270 nan 0.000 0.452 244 L N 0.402 121.655 121.223 0.050 0.000 2.551 244 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 244 L C 0.191 177.098 176.870 0.061 0.000 1.153 244 L CA 0.356 55.267 54.840 0.118 0.000 0.851 244 L CB -0.464 41.781 42.059 0.309 0.000 0.959 244 L HN 0.230 nan 8.230 nan 0.000 0.451 245 I N 0.025 120.522 120.570 -0.122 0.000 2.474 245 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 245 I C 1.470 177.516 176.117 -0.118 0.000 1.048 245 I CA 0.331 61.486 61.300 -0.243 0.000 1.383 245 I CB 1.261 39.067 38.000 -0.323 0.000 1.412 245 I HN 0.119 nan 8.210 nan 0.000 0.531 246 E N 2.343 122.488 120.200 -0.092 0.000 2.206 246 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 246 E C -0.020 176.550 176.600 -0.050 0.000 0.935 246 E CA 0.546 56.913 56.400 -0.056 0.000 0.875 246 E CB 0.605 30.282 29.700 -0.038 0.000 0.841 246 E HN 0.805 nan 8.360 nan 0.000 0.477 247 T N -2.009 112.514 114.554 -0.051 0.000 2.903 247 T HA 0.609 4.959 4.350 -0.000 0.000 0.299 247 T C -0.686 173.996 174.700 -0.030 0.000 1.093 247 T CA -0.912 61.168 62.100 -0.034 0.000 1.002 247 T CB 2.140 70.997 68.868 -0.018 0.000 1.127 247 T HN -0.181 nan 8.240 nan 0.000 0.488 248 V N 1.469 121.373 119.914 -0.017 0.000 2.487 248 V HA 0.590 4.709 4.120 -0.000 0.000 0.298 248 V C -0.320 175.778 176.094 0.007 0.000 1.028 248 V CA -0.691 61.605 62.300 -0.005 0.000 0.860 248 V CB 1.526 33.346 31.823 -0.005 0.000 0.991 248 V HN 1.044 nan 8.190 nan 0.000 0.427 249 E N 2.844 123.017 120.200 -0.047 0.000 2.187 249 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 249 E C -1.938 174.585 176.600 -0.129 0.000 0.896 249 E CA -0.559 55.825 56.400 -0.027 0.000 0.766 249 E CB 1.676 31.354 29.700 -0.037 0.000 1.142 249 E HN 0.621 nan 8.360 nan 0.000 0.408 250 Y N 1.192 121.511 120.300 0.031 0.000 2.429 250 Y HA 0.416 4.965 4.550 -0.000 0.000 0.342 250 Y C -0.161 175.749 175.900 0.016 0.000 1.004 250 Y CA -0.493 57.624 58.100 0.028 0.000 1.075 250 Y CB 2.469 40.943 38.460 0.025 0.000 1.214 250 Y HN 0.318 nan 8.280 nan 0.000 0.455 251 S N 3.306 119.112 115.700 0.177 0.000 2.733 251 S HA 0.606 5.075 4.470 -0.000 0.000 0.294 251 S C -1.936 172.720 174.600 0.092 0.000 1.149 251 S CA -0.474 57.785 58.200 0.099 0.000 1.034 251 S CB 0.247 63.473 63.200 0.043 0.000 1.015 251 S HN 0.462 nan 8.310 nan 0.000 0.486 252 L N 6.826 128.086 121.223 0.062 0.000 2.324 252 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 252 L C -2.503 174.362 176.870 -0.008 0.000 1.012 252 L CA -1.710 53.144 54.840 0.024 0.000 0.859 252 L CB 1.588 43.653 42.059 0.010 0.000 1.224 252 L HN 0.376 nan 8.230 nan 0.000 0.429 253 P HA 0.255 nan 4.420 nan 0.000 0.288 253 P C -0.651 176.606 177.300 -0.073 0.000 1.363 253 P CA -0.554 62.526 63.100 -0.034 0.000 0.837 253 P CB 0.539 32.222 31.700 -0.028 0.000 0.981 254 N N 2.838 121.475 118.700 -0.105 0.000 2.381 254 N HA 0.105 4.845 4.740 -0.000 0.000 0.241 254 N C 0.070 175.388 175.510 -0.321 0.000 1.279 254 N CA 0.438 53.357 53.050 -0.218 0.000 0.896 254 N CB 0.343 38.651 38.487 -0.299 0.000 1.118 254 N HN 0.238 nan 8.380 nan 0.000 0.438 255 K N 1.293 121.493 120.400 -0.333 0.000 2.463 255 K HA 0.311 4.630 4.320 -0.000 0.000 0.255 255 K C -1.007 175.439 176.600 -0.257 0.000 0.942 255 K CA -0.666 55.469 56.287 -0.254 0.000 0.814 255 K CB 1.435 33.910 32.500 -0.041 0.000 1.122 255 K HN 0.506 nan 8.250 nan 0.000 0.425 256 H N 1.905 120.949 119.070 -0.044 0.000 2.487 256 H HA 0.229 4.784 4.556 -0.000 0.000 0.333 256 H C -0.835 174.389 175.328 -0.174 0.000 1.114 256 H CA -0.165 55.885 56.048 0.004 0.000 1.310 256 H CB 0.938 30.695 29.762 -0.009 0.000 1.462 256 H HN 0.459 nan 8.280 nan 0.000 0.516 257 Y N 1.871 122.258 120.300 0.145 0.000 2.326 257 Y HA 0.194 4.744 4.550 -0.001 0.000 0.331 257 Y C -0.522 175.686 175.900 0.513 0.000 0.962 257 Y CA -0.654 57.545 58.100 0.164 0.000 1.167 257 Y CB 0.794 39.253 38.460 -0.002 0.000 1.148 257 Y HN 0.411 nan 8.280 nan 0.000 0.463 258 F N 1.738 121.894 119.950 0.342 0.000 2.425 258 F HA 0.359 4.885 4.527 -0.000 0.000 0.331 258 F C 0.748 176.770 175.800 0.370 0.000 1.085 258 F CA -1.844 56.346 58.000 0.317 0.000 1.028 258 F CB 1.114 40.210 39.000 0.160 0.000 1.177 258 F HN 0.453 nan 8.300 nan 0.000 0.487 259 E N 2.073 122.515 120.200 0.403 0.000 2.404 259 E HA 0.266 4.615 4.350 -0.000 0.000 0.261 259 E C -0.748 175.865 176.600 0.022 0.000 1.074 259 E CA 0.001 56.406 56.400 0.009 0.000 0.917 259 E CB 0.975 30.672 29.700 -0.004 0.000 0.965 259 E HN 0.355 nan 8.360 nan 0.000 0.433 260 I N 2.362 122.879 120.570 -0.088 0.000 2.411 260 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 260 I C -0.451 175.670 176.117 0.006 0.000 1.012 260 I CA -0.770 60.539 61.300 0.014 0.000 1.119 260 I CB 1.370 39.385 38.000 0.025 0.000 1.261 260 I HN 0.356 nan 8.210 nan 0.000 0.448 261 D N 7.250 127.693 120.400 0.072 0.000 2.339 261 D HA 0.207 4.846 4.640 -0.000 0.000 0.256 261 D C 0.239 176.627 176.300 0.145 0.000 1.214 261 D CA 0.250 54.302 54.000 0.087 0.000 0.877 261 D CB 1.093 41.963 40.800 0.116 0.000 1.111 261 D HN 0.471 nan 8.370 nan 0.000 0.478 262 L N 2.976 124.186 121.223 -0.023 0.000 2.857 262 L HA 0.054 4.394 4.340 -0.000 0.000 0.249 262 L C 2.011 178.612 176.870 -0.448 0.000 1.172 262 L CA -0.105 54.563 54.840 -0.288 0.000 0.980 262 L CB 0.094 41.997 42.059 -0.260 0.000 1.299 262 L HN 0.367 nan 8.230 nan 0.000 0.535 263 S N 0.140 115.747 115.700 -0.155 0.000 2.469 263 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 263 S C 1.676 176.243 174.600 -0.054 0.000 0.998 263 S CA 0.439 58.585 58.200 -0.089 0.000 0.957 263 S CB -0.453 62.751 63.200 0.006 0.000 0.764 263 S HN 0.707 nan 8.310 nan 0.000 0.514 264 W N 1.355 122.684 121.300 0.050 0.000 2.595 264 W HA 0.218 4.878 4.660 -0.001 0.000 0.257 264 W C 0.611 177.171 176.519 0.067 0.000 1.267 264 W CA 0.227 57.600 57.345 0.046 0.000 1.300 264 W CB -1.094 28.395 29.460 0.049 0.000 1.120 264 W HN 0.477 nan 8.180 nan 0.000 0.618 265 H N 2.209 120.813 119.070 -0.777 0.000 2.746 265 H HA 0.236 4.792 4.556 -0.000 0.000 0.269 265 H C 0.585 175.704 175.328 -0.349 0.000 1.248 265 H CA -0.429 55.197 56.048 -0.703 0.000 1.258 265 H CB -0.154 28.856 29.762 -1.252 0.000 1.441 265 H HN -0.011 nan 8.280 nan 0.000 0.508 266 K N 3.503 123.653 120.400 -0.417 0.000 3.016 266 K HA -0.235 4.085 4.320 -0.000 0.000 0.262 266 K C 0.931 177.436 176.600 -0.159 0.000 1.043 266 K CA 0.720 56.838 56.287 -0.282 0.000 0.761 266 K CB -1.628 30.665 32.500 -0.344 0.000 1.230 266 K HN 1.067 nan 8.250 nan 0.000 0.485 267 G N -0.060 108.664 108.800 -0.127 0.000 2.168 267 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.257 267 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.257 267 G C 0.057 174.908 174.900 -0.081 0.000 0.997 267 G CA 0.151 45.203 45.100 -0.080 0.000 0.708 267 G HN 0.224 nan 8.290 nan 0.000 0.520 268 L N 0.670 121.827 121.223 -0.110 0.000 2.559 268 L HA 0.281 4.620 4.340 -0.000 0.000 0.274 268 L C 0.516 177.338 176.870 -0.080 0.000 1.205 268 L CA 0.229 55.016 54.840 -0.088 0.000 0.907 268 L CB 0.602 42.603 42.059 -0.098 0.000 1.153 268 L HN 0.275 nan 8.230 nan 0.000 0.490 269 Q N 4.182 123.950 119.800 -0.053 0.000 2.331 269 Q HA 0.226 4.565 4.340 -0.000 0.000 0.257 269 Q C -0.058 175.915 176.000 -0.045 0.000 0.957 269 Q CA 0.105 55.885 55.803 -0.039 0.000 0.923 269 Q CB 0.824 29.549 28.738 -0.023 0.000 1.212 269 Q HN 0.563 nan 8.270 nan 0.000 0.443 270 N N 0.906 119.573 118.700 -0.056 0.000 2.390 270 N HA 0.019 4.759 4.740 -0.000 0.000 0.259 270 N C -1.271 174.172 175.510 -0.111 0.000 1.395 270 N CA 0.072 53.070 53.050 -0.087 0.000 0.852 270 N CB 0.836 39.258 38.487 -0.109 0.000 1.371 270 N HN 0.507 nan 8.380 nan 0.000 0.491 271 T N -3.878 110.644 114.554 -0.053 0.000 2.916 271 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 271 T C 0.925 175.636 174.700 0.018 0.000 1.064 271 T CA -0.097 61.985 62.100 -0.029 0.000 1.011 271 T CB 1.589 70.457 68.868 0.000 0.000 1.152 271 T HN 0.261 nan 8.240 nan 0.000 0.510 272 G N 1.759 110.596 108.800 0.062 0.000 2.594 272 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.297 272 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.297 272 G C 0.823 175.782 174.900 0.098 0.000 1.273 272 G CA 0.877 46.033 45.100 0.093 0.000 0.974 272 G HN 1.162 nan 8.290 nan 0.000 0.552 273 K N 0.649 121.098 120.400 0.082 0.000 2.228 273 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 273 K C 2.008 178.646 176.600 0.062 0.000 1.045 273 K CA 2.261 58.592 56.287 0.072 0.000 0.931 273 K CB -0.354 32.175 32.500 0.049 0.000 0.727 273 K HN 0.531 nan 8.250 nan 0.000 0.458 274 N N -0.191 118.536 118.700 0.045 0.000 2.280 274 N HA 0.114 4.853 4.740 -0.000 0.000 0.192 274 N C -0.601 174.919 175.510 0.016 0.000 1.109 274 N CA 0.032 53.099 53.050 0.027 0.000 0.855 274 N CB 0.765 39.256 38.487 0.006 0.000 0.974 274 N HN 0.157 nan 8.380 nan 0.000 0.482 275 A N 0.972 123.808 122.820 0.026 0.000 2.515 275 A HA 0.058 4.378 4.320 -0.000 0.000 0.263 275 A C 0.677 178.289 177.584 0.046 0.000 1.096 275 A CA 0.340 52.337 52.037 -0.067 0.000 0.769 275 A CB 0.179 19.147 19.000 -0.053 0.000 1.040 275 A HN 0.336 nan 8.150 nan 0.000 0.505 276 E N 1.599 121.785 120.200 -0.024 0.000 2.399 276 E HA 0.124 4.474 4.350 -0.000 0.000 0.206 276 E C -0.593 176.108 176.600 0.169 0.000 0.812 276 E CA 0.114 56.590 56.400 0.128 0.000 1.138 276 E CB 0.746 30.490 29.700 0.074 0.000 1.140 276 E HN 0.487 nan 8.360 nan 0.000 0.536 277 V N 2.469 122.374 119.914 -0.015 0.000 2.398 277 V HA 0.345 4.464 4.120 -0.000 0.000 0.286 277 V C -0.797 175.249 176.094 -0.081 0.000 1.026 277 V CA -0.326 62.007 62.300 0.055 0.000 0.868 277 V CB 0.523 32.359 31.823 0.021 0.000 0.982 277 V HN 0.025 nan 8.190 nan 0.000 0.443 278 F N 2.020 122.053 119.950 0.138 0.000 2.579 278 F HA 0.795 5.322 4.527 -0.001 0.000 0.324 278 F C 0.414 176.307 175.800 0.154 0.000 1.058 278 F CA -0.897 57.214 58.000 0.184 0.000 0.944 278 F CB 1.870 41.034 39.000 0.273 0.000 1.245 278 F HN 0.477 nan 8.300 nan 0.000 0.477 279 A N 2.857 125.875 122.820 0.329 0.000 2.253 279 A HA 0.703 5.022 4.320 -0.000 0.000 0.316 279 A C -2.771 174.797 177.584 -0.026 0.000 1.327 279 A CA -1.714 50.408 52.037 0.143 0.000 0.917 279 A CB -0.061 19.009 19.000 0.116 0.000 1.162 279 A HN 0.337 nan 8.150 nan 0.000 0.535 280 P HA 0.224 nan 4.420 nan 0.000 0.276 280 P C -0.783 176.237 177.300 -0.466 0.000 1.230 280 P CA -0.028 62.672 63.100 -0.666 0.000 0.776 280 P CB 0.747 32.074 31.700 -0.622 0.000 0.888 281 Q N 1.501 120.971 119.800 -0.551 0.000 2.290 281 Q HA 0.249 4.589 4.340 -0.000 0.000 0.259 281 Q C 0.751 176.578 176.000 -0.288 0.000 0.941 281 Q CA -0.197 55.346 55.803 -0.434 0.000 0.912 281 Q CB 1.488 29.845 28.738 -0.635 0.000 1.244 281 Q HN 0.366 nan 8.270 nan 0.000 0.441 282 S N 1.764 117.347 115.700 -0.195 0.000 2.428 282 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 282 S C 0.141 174.684 174.600 -0.094 0.000 1.014 282 S CA 1.156 59.278 58.200 -0.130 0.000 0.957 282 S CB 0.060 63.204 63.200 -0.093 0.000 0.784 282 S HN 0.794 nan 8.310 nan 0.000 0.499 283 D N -1.029 119.317 120.400 -0.090 0.000 2.728 283 D HA 0.399 5.039 4.640 -0.000 0.000 0.249 283 D C -3.108 173.166 176.300 -0.043 0.000 1.225 283 D CA -1.347 52.628 54.000 -0.041 0.000 0.748 283 D CB 0.332 41.115 40.800 -0.028 0.000 1.326 283 D HN -0.088 nan 8.370 nan 0.000 0.426 284 P HA 0.382 nan 4.420 nan 0.000 0.312 284 P C -1.049 176.310 177.300 0.098 0.000 1.308 284 P CA -0.659 62.456 63.100 0.026 0.000 0.743 284 P CB 0.401 32.114 31.700 0.022 0.000 1.364 285 N N -2.326 116.440 118.700 0.111 0.000 2.308 285 N HA 0.293 5.032 4.740 -0.000 0.000 0.283 285 N C -0.322 175.308 175.510 0.199 0.000 1.105 285 N CA -0.709 52.469 53.050 0.213 0.000 0.840 285 N CB 1.653 40.175 38.487 0.058 0.000 1.633 285 N HN 0.465 nan 8.380 nan 0.000 0.476 286 G N 0.403 109.427 108.800 0.374 0.000 2.441 286 G HA2 0.392 4.351 3.960 -0.000 0.000 0.243 286 G HA3 0.392 4.351 3.960 -0.000 0.000 0.243 286 G C -0.701 174.227 174.900 0.047 0.000 1.281 286 G CA -0.212 44.979 45.100 0.152 0.000 0.854 286 G HN 0.522 nan 8.290 nan 0.000 0.560 287 L N 2.432 123.666 121.223 0.018 0.000 2.441 287 L HA 0.698 5.037 4.340 -0.000 0.000 0.270 287 L C -1.071 175.800 176.870 0.001 0.000 0.973 287 L CA -0.682 54.160 54.840 0.005 0.000 0.842 287 L CB 1.687 43.750 42.059 0.007 0.000 1.239 287 L HN 0.410 nan 8.230 nan 0.000 0.406 288 I N 4.744 125.315 120.570 0.001 0.000 2.498 288 I HA 0.547 4.716 4.170 -0.000 0.000 0.290 288 I C -0.383 175.752 176.117 0.029 0.000 1.032 288 I CA -0.333 60.970 61.300 0.005 0.000 1.073 288 I CB 1.935 39.928 38.000 -0.012 0.000 1.251 288 I HN 0.494 nan 8.210 nan 0.000 0.426 289 K N 3.894 124.315 120.400 0.037 0.000 2.400 289 K HA 0.861 5.181 4.320 -0.000 0.000 0.246 289 K C -1.653 174.991 176.600 0.073 0.000 0.995 289 K CA -0.796 55.526 56.287 0.059 0.000 0.840 289 K CB 2.577 35.102 32.500 0.041 0.000 1.293 289 K HN 0.540 nan 8.250 nan 0.000 0.445 290 C N 0.768 120.129 119.300 0.101 0.000 3.113 290 C HA 0.435 4.895 4.460 -0.000 0.000 0.376 290 C C -1.298 173.760 174.990 0.113 0.000 1.077 290 C CA -0.232 58.857 59.018 0.119 0.000 1.253 290 C CB 1.800 29.644 27.740 0.174 0.000 1.637 290 C HN 0.809 nan 8.230 nan 0.000 0.535 291 T N 3.833 118.442 114.554 0.091 0.000 2.840 291 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 291 T C -0.839 173.909 174.700 0.080 0.000 0.991 291 T CA -0.387 61.754 62.100 0.069 0.000 0.964 291 T CB 1.373 70.265 68.868 0.040 0.000 0.954 291 T HN 0.485 nan 8.240 nan 0.000 0.438 292 V N 2.927 122.882 119.914 0.067 0.000 2.448 292 V HA 0.828 4.947 4.120 -0.000 0.000 0.295 292 V C 0.645 176.744 176.094 0.008 0.000 1.025 292 V CA -0.451 61.880 62.300 0.051 0.000 0.859 292 V CB 1.693 33.514 31.823 -0.004 0.000 0.988 292 V HN 1.022 nan 8.190 nan 0.000 0.431 293 G N 4.039 112.848 108.800 0.015 0.000 3.075 293 G HA2 0.648 4.608 3.960 -0.000 0.000 0.253 293 G HA3 0.648 4.608 3.960 -0.000 0.000 0.253 293 G C -0.716 174.179 174.900 -0.007 0.000 1.353 293 G CA -0.992 44.107 45.100 -0.003 0.000 1.051 293 G HN 0.561 nan 8.290 nan 0.000 0.553 294 R N -0.221 120.273 120.500 -0.009 0.000 2.459 294 R HA 0.451 4.791 4.340 -0.000 0.000 0.281 294 R C 0.207 176.512 176.300 0.008 0.000 1.050 294 R CA -0.205 55.891 56.100 -0.008 0.000 1.055 294 R CB 1.325 31.617 30.300 -0.014 0.000 1.045 294 R HN 0.387 nan 8.270 nan 0.000 0.495 295 S N 1.348 117.056 115.700 0.013 0.000 2.509 295 S HA 0.391 4.861 4.470 -0.000 0.000 0.287 295 S C -0.248 174.361 174.600 0.015 0.000 1.248 295 S CA 0.778 58.991 58.200 0.022 0.000 1.089 295 S CB -0.274 62.941 63.200 0.025 0.000 0.900 295 S HN 0.718 nan 8.310 nan 0.000 0.496 296 S N 0.000 115.709 115.700 0.016 0.000 2.498 296 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517