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 1i6w_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.323 175.328 -0.008 0.000 0.993 3 H CA 0.000 55.964 56.048 -0.140 0.000 1.023 3 H CB 0.000 29.533 29.762 -0.382 0.000 1.292 4 N N 3.061 121.872 118.700 0.185 0.000 2.482 4 N HA 0.113 4.857 4.740 0.007 0.000 0.260 4 N C -2.425 173.190 175.510 0.175 0.000 1.236 4 N CA -1.299 51.832 53.050 0.134 0.000 0.938 4 N CB 0.593 39.142 38.487 0.103 0.000 1.128 4 N HN 0.299 nan 8.380 nan 0.000 0.448 5 P HA 0.050 nan 4.420 nan 0.000 0.269 5 P C -0.561 176.848 177.300 0.183 0.000 1.209 5 P CA -0.024 63.199 63.100 0.205 0.000 0.776 5 P CB 0.653 32.443 31.700 0.150 0.000 0.876 6 V N 3.961 124.008 119.914 0.220 0.000 2.398 6 V HA 0.253 4.377 4.120 0.007 0.000 0.286 6 V C 0.093 176.261 176.094 0.123 0.000 1.026 6 V CA -0.542 61.828 62.300 0.117 0.000 0.868 6 V CB 1.903 33.745 31.823 0.031 0.000 0.982 6 V HN 0.203 nan 8.190 nan 0.000 0.443 7 V N 6.451 126.392 119.914 0.044 0.000 2.370 7 V HA 0.464 4.588 4.120 0.007 0.000 0.283 7 V C 0.031 176.026 176.094 -0.166 0.000 1.023 7 V CA -0.356 61.966 62.300 0.037 0.000 0.857 7 V CB 1.486 33.352 31.823 0.072 0.000 0.985 7 V HN 0.824 nan 8.190 nan 0.000 0.443 8 M N 5.140 124.531 119.600 -0.348 0.000 2.238 8 M HA 0.545 5.029 4.480 0.007 0.000 0.350 8 M C -0.949 174.940 176.300 -0.685 0.000 1.138 8 M CA -0.589 54.228 55.300 -0.804 0.000 1.040 8 M CB 1.892 33.613 32.600 -1.464 0.000 1.639 8 M HN 0.354 nan 8.290 nan 0.000 0.451 9 V N 2.886 122.532 119.914 -0.446 0.000 2.378 9 V HA 0.282 4.406 4.120 0.007 0.000 0.288 9 V C -0.294 175.951 176.094 0.251 0.000 1.016 9 V CA -0.903 61.306 62.300 -0.151 0.000 0.840 9 V CB 0.614 32.411 31.823 -0.043 0.000 0.994 9 V HN 0.909 nan 8.190 nan 0.000 0.431 10 H N 2.686 121.941 119.070 0.309 0.000 2.544 10 H HA 0.788 5.348 4.556 0.007 0.000 0.365 10 H C 0.516 176.023 175.328 0.298 0.000 1.268 10 H CA 0.144 56.407 56.048 0.358 0.000 1.400 10 H CB 0.861 30.750 29.762 0.213 0.000 1.538 10 H HN 0.652 nan 8.280 nan 0.000 0.597 11 G N -0.115 108.969 108.800 0.473 0.000 2.583 11 G HA2 0.369 4.333 3.960 0.007 0.000 0.280 11 G HA3 0.369 4.333 3.960 0.007 0.000 0.280 11 G C -0.273 174.831 174.900 0.340 0.000 1.376 11 G CA -1.190 44.084 45.100 0.291 0.000 1.043 11 G HN 0.738 nan 8.290 nan 0.000 0.538 12 I N 1.211 121.883 120.570 0.169 0.000 2.742 12 I HA 0.164 4.338 4.170 0.007 0.000 0.287 12 I C 1.591 177.791 176.117 0.138 0.000 1.186 12 I CA 1.711 63.087 61.300 0.127 0.000 1.417 12 I CB 0.391 38.422 38.000 0.052 0.000 1.377 12 I HN 0.895 nan 8.210 nan 0.000 0.556 13 G N 4.235 113.115 108.800 0.133 0.000 2.168 13 G HA2 -0.211 3.753 3.960 0.007 0.000 0.263 13 G HA3 -0.211 3.753 3.960 0.007 0.000 0.263 13 G C 0.545 175.463 174.900 0.030 0.000 0.977 13 G CA 0.081 45.230 45.100 0.083 0.000 0.659 13 G HN 0.973 nan 8.290 nan 0.000 0.533 14 G N -0.781 108.031 108.800 0.020 0.000 2.525 14 G HA2 0.895 4.859 3.960 0.007 0.000 0.287 14 G HA3 0.895 4.859 3.960 0.007 0.000 0.287 14 G C 0.028 174.488 174.900 -0.732 0.000 1.350 14 G CA 0.465 45.449 45.100 -0.194 0.000 1.039 14 G HN 1.728 nan 8.290 nan 0.000 0.513 15 A N -1.951 120.456 122.820 -0.690 0.000 2.610 15 A HA 0.604 4.928 4.320 0.007 0.000 0.291 15 A C 1.039 178.488 177.584 -0.225 0.000 1.086 15 A CA 0.552 52.262 52.037 -0.544 0.000 0.677 15 A CB 0.712 19.657 19.000 -0.090 0.000 1.278 15 A HN 1.585 nan 8.150 nan 0.000 0.414 16 S N -0.125 115.449 115.700 -0.209 0.000 2.402 16 S HA -0.170 4.304 4.470 0.007 0.000 0.233 16 S C 1.330 175.853 174.600 -0.129 0.000 1.030 16 S CA 2.208 60.314 58.200 -0.157 0.000 1.003 16 S CB -0.764 62.198 63.200 -0.398 0.000 0.813 16 S HN 0.682 nan 8.310 nan 0.000 0.477 17 F N 2.982 122.958 119.950 0.043 0.000 2.408 17 F HA 0.068 4.600 4.527 0.008 0.000 0.300 17 F C 2.109 177.916 175.800 0.012 0.000 1.090 17 F CA 0.342 58.363 58.000 0.035 0.000 1.427 17 F CB -1.036 37.969 39.000 0.007 0.000 1.070 17 F HN 0.187 nan 8.300 nan 0.000 0.549 18 N N -0.132 118.601 118.700 0.056 0.000 2.348 18 N HA -0.167 4.577 4.740 0.007 0.000 0.185 18 N C 1.141 176.407 175.510 -0.406 0.000 1.019 18 N CA 1.036 53.975 53.050 -0.184 0.000 0.880 18 N CB -0.590 37.645 38.487 -0.420 0.000 0.965 18 N HN 0.234 nan 8.380 nan 0.000 0.437 19 F N 0.153 120.066 119.950 -0.062 0.000 2.692 19 F HA 0.362 4.894 4.527 0.008 0.000 0.303 19 F C 1.823 177.599 175.800 -0.041 0.000 1.114 19 F CA -0.486 57.449 58.000 -0.108 0.000 1.361 19 F CB -0.296 38.642 39.000 -0.103 0.000 1.063 19 F HN -0.052 nan 8.300 nan 0.000 0.550 20 A N 0.518 123.432 122.820 0.156 0.000 1.908 20 A HA -0.120 4.204 4.320 0.007 0.000 0.218 20 A C 2.609 180.275 177.584 0.137 0.000 1.181 20 A CA 1.993 54.128 52.037 0.163 0.000 0.627 20 A CB -1.321 17.793 19.000 0.190 0.000 0.818 20 A HN 0.431 nan 8.150 nan 0.000 0.445 21 G N -0.201 108.685 108.800 0.143 0.000 2.402 21 G HA2 -0.157 3.807 3.960 0.007 0.000 0.216 21 G HA3 -0.157 3.807 3.960 0.007 0.000 0.216 21 G C 1.525 176.466 174.900 0.069 0.000 1.162 21 G CA 1.077 46.254 45.100 0.129 0.000 0.777 21 G HN 0.482 nan 8.290 nan 0.000 0.539 22 I N 0.230 120.808 120.570 0.013 0.000 2.315 22 I HA -0.120 4.054 4.170 0.007 0.000 0.248 22 I C 2.795 178.952 176.117 0.067 0.000 1.117 22 I CA 1.036 62.356 61.300 0.035 0.000 1.404 22 I CB -0.110 37.923 38.000 0.054 0.000 1.071 22 I HN 0.119 nan 8.210 nan 0.000 0.419 23 K N 0.414 120.853 120.400 0.064 0.000 2.026 23 K HA -0.111 4.213 4.320 0.007 0.000 0.208 23 K C 2.318 178.941 176.600 0.039 0.000 1.048 23 K CA 1.628 57.931 56.287 0.027 0.000 0.929 23 K CB -0.195 32.328 32.500 0.039 0.000 0.713 23 K HN 0.148 nan 8.250 nan 0.000 0.439 24 S N 0.533 116.277 115.700 0.073 0.000 2.370 24 S HA -0.193 4.281 4.470 0.007 0.000 0.226 24 S C 1.745 176.390 174.600 0.075 0.000 1.033 24 S CA 1.307 59.550 58.200 0.072 0.000 1.011 24 S CB -0.379 62.873 63.200 0.086 0.000 0.852 24 S HN 0.354 nan 8.310 nan 0.000 0.457 25 Y N 2.251 122.542 120.300 -0.015 0.000 2.145 25 Y HA -0.078 4.476 4.550 0.006 0.000 0.286 25 Y C 1.878 177.753 175.900 -0.041 0.000 1.145 25 Y CA 1.308 59.392 58.100 -0.027 0.000 1.148 25 Y CB -0.520 37.906 38.460 -0.056 0.000 0.981 25 Y HN 0.127 nan 8.280 nan 0.000 0.507 26 L N -0.930 120.193 121.223 -0.166 0.000 2.046 26 L HA -0.230 4.114 4.340 0.007 0.000 0.208 26 L C 2.377 179.230 176.870 -0.028 0.000 1.077 26 L CA 1.213 55.859 54.840 -0.323 0.000 0.747 26 L CB -0.779 40.992 42.059 -0.480 0.000 0.896 26 L HN 0.161 nan 8.230 nan 0.000 0.432 27 V N -0.990 118.930 119.914 0.010 0.000 2.343 27 V HA -0.269 3.855 4.120 0.007 0.000 0.247 27 V C 2.538 178.653 176.094 0.036 0.000 1.051 27 V CA 1.994 64.337 62.300 0.072 0.000 1.036 27 V CB -0.349 31.501 31.823 0.046 0.000 0.654 27 V HN 0.374 nan 8.190 nan 0.000 0.451 28 S N -0.736 114.941 115.700 -0.038 0.000 2.419 28 S HA -0.168 4.306 4.470 0.007 0.000 0.233 28 S C 1.801 176.359 174.600 -0.070 0.000 1.016 28 S CA 0.951 59.118 58.200 -0.055 0.000 0.974 28 S CB -0.221 62.934 63.200 -0.074 0.000 0.786 28 S HN 0.562 nan 8.310 nan 0.000 0.492 29 Q N -0.376 119.360 119.800 -0.106 0.000 2.360 29 Q HA 0.255 4.599 4.340 0.007 0.000 0.202 29 Q C 1.438 177.555 176.000 0.195 0.000 0.915 29 Q CA 0.630 56.435 55.803 0.003 0.000 0.943 29 Q CB 0.591 29.268 28.738 -0.103 0.000 1.064 29 Q HN 0.630 nan 8.270 nan 0.000 0.511 30 G N -0.976 107.933 108.800 0.182 0.000 2.255 30 G HA2 -0.160 3.804 3.960 0.007 0.000 0.196 30 G HA3 -0.160 3.804 3.960 0.007 0.000 0.196 30 G C -0.182 174.797 174.900 0.133 0.000 0.998 30 G CA -0.626 44.542 45.100 0.113 0.000 0.656 30 G HN 0.185 nan 8.290 nan 0.000 0.490 31 W N 1.841 123.151 121.300 0.015 0.000 2.170 31 W HA 0.549 5.213 4.660 0.005 0.000 0.336 31 W C 0.330 176.860 176.519 0.018 0.000 1.283 31 W CA 0.409 57.767 57.345 0.021 0.000 1.224 31 W CB 0.996 30.388 29.460 -0.113 0.000 1.132 31 W HN 0.105 nan 8.180 nan 0.000 0.571 32 S N 2.254 118.073 115.700 0.199 0.000 2.474 32 S HA 0.043 4.517 4.470 0.007 0.000 0.276 32 S C 1.106 175.756 174.600 0.083 0.000 1.227 32 S CA -0.639 57.623 58.200 0.103 0.000 1.050 32 S CB 1.424 64.662 63.200 0.062 0.000 0.939 32 S HN 0.400 nan 8.310 nan 0.000 0.490 33 R N 3.407 123.933 120.500 0.043 0.000 2.117 33 R HA -0.164 4.180 4.340 0.007 0.000 0.243 33 R C 1.490 177.745 176.300 -0.075 0.000 1.143 33 R CA 2.316 58.414 56.100 -0.003 0.000 0.968 33 R CB -0.508 29.790 30.300 -0.002 0.000 0.863 33 R HN 0.789 nan 8.270 nan 0.000 0.444 34 D N -0.404 119.956 120.400 -0.067 0.000 2.371 34 D HA -0.130 4.514 4.640 0.007 0.000 0.221 34 D C 0.379 176.559 176.300 -0.201 0.000 0.986 34 D CA 0.783 54.706 54.000 -0.129 0.000 0.899 34 D CB -0.022 40.747 40.800 -0.052 0.000 0.902 34 D HN 0.327 nan 8.370 nan 0.000 0.530 35 K N 0.148 120.493 120.400 -0.093 0.000 2.514 35 K HA 0.305 4.629 4.320 0.007 0.000 0.207 35 K C -0.096 176.533 176.600 0.049 0.000 1.035 35 K CA -0.180 56.134 56.287 0.044 0.000 1.113 35 K CB 1.024 33.617 32.500 0.154 0.000 0.846 35 K HN 0.108 nan 8.250 nan 0.000 0.491 36 L N 1.401 122.502 121.223 -0.204 0.000 2.333 36 L HA 0.464 4.808 4.340 0.007 0.000 0.280 36 L C -0.976 175.719 176.870 -0.292 0.000 1.004 36 L CA -1.028 53.752 54.840 -0.099 0.000 0.820 36 L CB 0.760 42.777 42.059 -0.070 0.000 1.247 36 L HN -0.008 nan 8.230 nan 0.000 0.416 37 Y N 1.459 121.767 120.300 0.014 0.000 2.570 37 Y HA 0.791 5.346 4.550 0.009 0.000 0.345 37 Y C -0.014 175.884 175.900 -0.004 0.000 1.014 37 Y CA -1.035 57.115 58.100 0.083 0.000 1.063 37 Y CB 2.299 40.877 38.460 0.196 0.000 1.272 37 Y HN 0.517 nan 8.280 nan 0.000 0.477 38 A N 1.289 124.191 122.820 0.136 0.000 2.429 38 A HA 0.594 4.918 4.320 0.007 0.000 0.289 38 A C -1.415 175.871 177.584 -0.498 0.000 1.043 38 A CA -0.659 51.255 52.037 -0.206 0.000 0.722 38 A CB 0.974 19.882 19.000 -0.154 0.000 1.243 38 A HN 0.630 nan 8.150 nan 0.000 0.415 39 V N 1.741 121.068 119.914 -0.978 0.000 3.133 39 V HA 0.401 4.525 4.120 0.007 0.000 0.305 39 V C -0.626 175.001 176.094 -0.779 0.000 1.084 39 V CA -0.043 61.407 62.300 -1.416 0.000 1.089 39 V CB 1.373 32.228 31.823 -1.614 0.000 1.073 39 V HN 0.836 nan 8.190 nan 0.000 0.477 40 D N 3.275 123.292 120.400 -0.639 0.000 2.620 40 D HA 0.323 4.967 4.640 0.007 0.000 0.252 40 D C -1.255 174.930 176.300 -0.192 0.000 1.207 40 D CA -0.013 53.850 54.000 -0.228 0.000 0.884 40 D CB 1.427 42.172 40.800 -0.092 0.000 1.262 40 D HN 0.319 nan 8.370 nan 0.000 0.552 41 F N 2.161 122.180 119.950 0.115 0.000 2.394 41 F HA 0.258 4.787 4.527 0.004 0.000 0.340 41 F C 1.542 177.294 175.800 -0.080 0.000 1.105 41 F CA -1.022 56.845 58.000 -0.222 0.000 1.124 41 F CB 0.750 39.538 39.000 -0.354 0.000 1.145 41 F HN 0.463 nan 8.300 nan 0.000 0.505 42 W N -0.199 121.256 121.300 0.259 0.000 3.114 42 W HA 0.127 4.789 4.660 0.003 0.000 0.279 42 W C -0.082 176.512 176.519 0.126 0.000 1.277 42 W CA -0.119 57.320 57.345 0.157 0.000 1.630 42 W CB -0.298 29.226 29.460 0.106 0.000 1.087 42 W HN 0.335 nan 8.180 nan 0.000 0.637 43 D N 2.875 123.169 120.400 -0.175 0.000 2.344 43 D HA 0.021 4.666 4.640 0.007 0.000 0.253 43 D C 1.170 177.474 176.300 0.007 0.000 1.255 43 D CA 0.296 54.252 54.000 -0.074 0.000 0.894 43 D CB 1.133 41.679 40.800 -0.424 0.000 1.067 43 D HN -0.252 nan 8.370 nan 0.000 0.492 44 K N 1.806 122.266 120.400 0.099 0.000 2.504 44 K HA -0.044 4.280 4.320 0.007 0.000 0.195 44 K C 1.559 178.183 176.600 0.039 0.000 1.036 44 K CA 0.589 56.925 56.287 0.082 0.000 0.984 44 K CB -0.188 32.369 32.500 0.094 0.000 0.788 44 K HN 0.529 nan 8.250 nan 0.000 0.488 45 T N -3.650 110.909 114.554 0.008 0.000 3.060 45 T HA 0.176 4.530 4.350 0.007 0.000 0.249 45 T C 1.309 175.969 174.700 -0.067 0.000 1.079 45 T CA 0.482 62.573 62.100 -0.016 0.000 1.013 45 T CB 0.193 69.056 68.868 -0.009 0.000 0.975 45 T HN 0.231 nan 8.240 nan 0.000 0.518 46 G N 2.661 111.391 108.800 -0.118 0.000 2.225 46 G HA2 -0.287 3.677 3.960 0.007 0.000 0.267 46 G HA3 -0.287 3.677 3.960 0.007 0.000 0.267 46 G C 0.260 174.995 174.900 -0.275 0.000 1.024 46 G CA 0.513 45.480 45.100 -0.220 0.000 0.784 46 G HN 1.217 nan 8.290 nan 0.000 0.507 47 T N -2.106 112.308 114.554 -0.232 0.000 2.932 47 T HA 0.270 4.624 4.350 0.007 0.000 0.312 47 T C 1.496 175.995 174.700 -0.336 0.000 1.071 47 T CA 0.359 62.328 62.100 -0.218 0.000 1.128 47 T CB 0.965 69.771 68.868 -0.103 0.000 0.984 47 T HN 0.094 nan 8.240 nan 0.000 0.549 48 N N 0.659 119.123 118.700 -0.393 0.000 2.188 48 N HA -0.105 4.639 4.740 0.007 0.000 0.184 48 N C 1.351 176.506 175.510 -0.591 0.000 1.018 48 N CA 1.009 53.658 53.050 -0.668 0.000 0.858 48 N CB -0.814 36.969 38.487 -1.173 0.000 0.989 48 N HN 0.788 nan 8.380 nan 0.000 0.426 49 Y N 2.073 122.092 120.300 -0.469 0.000 2.102 49 Y HA -0.213 4.343 4.550 0.010 0.000 0.280 49 Y C 1.842 177.674 175.900 -0.113 0.000 1.178 49 Y CA 1.733 59.703 58.100 -0.215 0.000 1.146 49 Y CB -0.280 38.109 38.460 -0.118 0.000 0.968 49 Y HN 0.091 nan 8.280 nan 0.000 0.504 50 N N -0.582 117.973 118.700 -0.242 0.000 2.387 50 N HA -0.082 4.662 4.740 0.007 0.000 0.176 50 N C 1.293 176.552 175.510 -0.418 0.000 1.022 50 N CA 0.918 53.779 53.050 -0.315 0.000 0.883 50 N CB -0.361 37.957 38.487 -0.282 0.000 1.019 50 N HN 0.350 nan 8.380 nan 0.000 0.435 51 N N 0.898 119.257 118.700 -0.568 0.000 2.270 51 N HA -0.029 4.715 4.740 0.007 0.000 0.181 51 N C 1.789 177.090 175.510 -0.348 0.000 1.016 51 N CA 0.869 53.446 53.050 -0.787 0.000 0.870 51 N CB -0.641 36.982 38.487 -1.439 0.000 0.979 51 N HN 0.239 nan 8.380 nan 0.000 0.431 52 G N 1.844 110.546 108.800 -0.163 0.000 2.491 52 G HA2 -0.187 3.777 3.960 0.007 0.000 0.218 52 G HA3 -0.187 3.777 3.960 0.007 0.000 0.218 52 G C -0.722 174.256 174.900 0.130 0.000 1.180 52 G CA 0.676 45.875 45.100 0.164 0.000 0.774 52 G HN 0.335 nan 8.290 nan 0.000 0.562 53 P HA -0.028 nan 4.420 nan 0.000 0.216 53 P C 2.168 179.520 177.300 0.085 0.000 1.153 53 P CA 0.803 63.952 63.100 0.082 0.000 0.848 53 P CB -0.084 31.639 31.700 0.038 0.000 0.787 54 V N -0.445 119.524 119.914 0.091 0.000 2.343 54 V HA -0.222 3.902 4.120 0.007 0.000 0.247 54 V C 2.361 178.531 176.094 0.127 0.000 1.051 54 V CA 1.628 64.022 62.300 0.157 0.000 1.036 54 V CB -1.219 30.719 31.823 0.191 0.000 0.654 54 V HN 0.070 nan 8.190 nan 0.000 0.451 55 L N 0.153 121.443 121.223 0.112 0.000 2.056 55 L HA -0.110 4.234 4.340 0.007 0.000 0.207 55 L C 2.650 179.359 176.870 -0.268 0.000 1.078 55 L CA 2.367 57.169 54.840 -0.063 0.000 0.749 55 L CB -0.843 41.161 42.059 -0.091 0.000 0.901 55 L HN 0.347 nan 8.230 nan 0.000 0.433 56 S N -0.506 115.045 115.700 -0.248 0.000 2.359 56 S HA -0.236 4.239 4.470 0.007 0.000 0.224 56 S C 2.204 176.795 174.600 -0.014 0.000 1.035 56 S CA 1.530 59.646 58.200 -0.140 0.000 1.018 56 S CB -0.253 63.046 63.200 0.165 0.000 0.876 56 S HN 0.563 nan 8.310 nan 0.000 0.448 57 R N -0.946 119.575 120.500 0.035 0.000 2.092 57 R HA -0.011 4.333 4.340 0.007 0.000 0.231 57 R C 2.126 178.439 176.300 0.022 0.000 1.119 57 R CA 1.483 57.609 56.100 0.044 0.000 0.970 57 R CB -0.543 29.802 30.300 0.076 0.000 0.864 57 R HN 0.528 nan 8.270 nan 0.000 0.440 58 F N 1.120 121.006 119.950 -0.106 0.000 2.102 58 F HA -0.191 4.339 4.527 0.006 0.000 0.298 58 F C 2.110 177.799 175.800 -0.185 0.000 1.105 58 F CA 1.234 59.149 58.000 -0.141 0.000 1.239 58 F CB -0.195 38.700 39.000 -0.175 0.000 0.991 58 F HN -0.293 nan 8.300 nan 0.000 0.474 59 V N 0.101 119.967 119.914 -0.079 0.000 2.343 59 V HA -0.316 3.808 4.120 0.007 0.000 0.247 59 V C 2.333 178.328 176.094 -0.165 0.000 1.051 59 V CA 2.109 64.323 62.300 -0.143 0.000 1.036 59 V CB -0.777 31.000 31.823 -0.075 0.000 0.654 59 V HN 0.339 nan 8.190 nan 0.000 0.451 60 Q N 0.627 120.370 119.800 -0.095 0.000 2.124 60 Q HA -0.229 4.115 4.340 0.007 0.000 0.202 60 Q C 2.195 178.106 176.000 -0.148 0.000 0.977 60 Q CA 2.059 57.816 55.803 -0.076 0.000 0.850 60 Q CB -0.434 28.290 28.738 -0.023 0.000 0.901 60 Q HN 0.624 nan 8.270 nan 0.000 0.429 61 K N -1.036 119.233 120.400 -0.219 0.000 2.057 61 K HA -0.103 4.221 4.320 0.007 0.000 0.207 61 K C 1.819 178.204 176.600 -0.359 0.000 1.049 61 K CA 1.413 57.541 56.287 -0.266 0.000 0.931 61 K CB -0.047 32.261 32.500 -0.320 0.000 0.714 61 K HN 0.142 nan 8.250 nan 0.000 0.440 62 V N 1.742 121.331 119.914 -0.541 0.000 2.343 62 V HA -0.246 3.878 4.120 0.007 0.000 0.247 62 V C 2.279 178.163 176.094 -0.350 0.000 1.051 62 V CA 1.568 63.475 62.300 -0.655 0.000 1.036 62 V CB -0.346 30.948 31.823 -0.880 0.000 0.654 62 V HN 0.331 nan 8.190 nan 0.000 0.451 63 L N -0.280 120.804 121.223 -0.233 0.000 2.093 63 L HA -0.163 4.181 4.340 0.007 0.000 0.208 63 L C 2.339 179.150 176.870 -0.099 0.000 1.085 63 L CA 1.429 56.193 54.840 -0.127 0.000 0.755 63 L CB -0.716 41.295 42.059 -0.079 0.000 0.904 63 L HN 0.345 nan 8.230 nan 0.000 0.435 64 D N 0.086 120.421 120.400 -0.108 0.000 2.117 64 D HA -0.155 4.489 4.640 0.007 0.000 0.198 64 D C 2.099 178.359 176.300 -0.066 0.000 0.982 64 D CA 1.138 55.093 54.000 -0.075 0.000 0.828 64 D CB -0.036 40.721 40.800 -0.072 0.000 0.967 64 D HN 0.417 nan 8.370 nan 0.000 0.464 65 E N -0.145 120.002 120.200 -0.089 0.000 2.152 65 E HA -0.084 4.270 4.350 0.007 0.000 0.192 65 E C 1.995 178.582 176.600 -0.021 0.000 0.983 65 E CA 1.387 57.756 56.400 -0.051 0.000 0.818 65 E CB -0.034 29.635 29.700 -0.053 0.000 0.758 65 E HN 0.351 nan 8.360 nan 0.000 0.467 66 T N -3.104 111.429 114.554 -0.035 0.000 3.051 66 T HA 0.210 4.564 4.350 0.007 0.000 0.255 66 T C 1.690 176.386 174.700 -0.007 0.000 1.085 66 T CA 0.482 62.583 62.100 0.001 0.000 1.109 66 T CB 0.460 69.337 68.868 0.014 0.000 0.921 66 T HN 0.271 nan 8.240 nan 0.000 0.488 67 G N 1.564 110.350 108.800 -0.024 0.000 2.162 67 G HA2 -0.076 3.888 3.960 0.007 0.000 0.260 67 G HA3 -0.076 3.888 3.960 0.007 0.000 0.260 67 G C 0.320 175.211 174.900 -0.016 0.000 0.976 67 G CA 0.086 45.175 45.100 -0.019 0.000 0.655 67 G HN 1.191 nan 8.290 nan 0.000 0.533 68 A N -0.344 122.466 122.820 -0.017 0.000 2.332 68 A HA 0.712 5.036 4.320 0.007 0.000 0.258 68 A C 1.308 178.884 177.584 -0.013 0.000 1.087 68 A CA 1.059 53.090 52.037 -0.009 0.000 0.802 68 A CB 0.566 19.566 19.000 0.000 0.000 1.042 68 A HN 0.478 nan 8.150 nan 0.000 0.489 69 K N -0.011 120.385 120.400 -0.007 0.000 2.137 69 K HA 0.043 4.367 4.320 0.007 0.000 0.202 69 K C 0.058 176.656 176.600 -0.004 0.000 1.052 69 K CA 1.080 57.363 56.287 -0.007 0.000 0.961 69 K CB -0.047 32.450 32.500 -0.006 0.000 0.741 69 K HN 0.674 nan 8.250 nan 0.000 0.452 70 K N 0.355 120.756 120.400 0.003 0.000 2.509 70 K HA 0.265 4.589 4.320 0.007 0.000 0.266 70 K C -1.124 175.487 176.600 0.018 0.000 0.987 70 K CA -0.953 55.340 56.287 0.010 0.000 0.868 70 K CB 2.547 35.051 32.500 0.008 0.000 1.421 70 K HN -0.064 nan 8.250 nan 0.000 0.444 71 V N -2.215 117.714 119.914 0.025 0.000 3.103 71 V HA 0.602 4.726 4.120 0.007 0.000 0.318 71 V C -0.860 175.256 176.094 0.038 0.000 1.114 71 V CA -0.759 61.560 62.300 0.033 0.000 1.020 71 V CB 1.857 33.691 31.823 0.018 0.000 1.085 71 V HN 0.591 nan 8.190 nan 0.000 0.446 72 D N 0.897 121.326 120.400 0.047 0.000 2.228 72 D HA 0.707 5.351 4.640 0.007 0.000 0.247 72 D C -0.717 175.587 176.300 0.007 0.000 0.995 72 D CA -0.063 53.954 54.000 0.028 0.000 0.903 72 D CB 2.280 43.115 40.800 0.058 0.000 1.205 72 D HN 0.626 nan 8.370 nan 0.000 0.459 73 I N 0.856 121.415 120.570 -0.019 0.000 2.545 73 I HA 0.302 4.476 4.170 0.007 0.000 0.292 73 I C -0.783 175.302 176.117 -0.053 0.000 1.040 73 I CA -0.984 60.295 61.300 -0.034 0.000 1.068 73 I CB 2.371 40.373 38.000 0.004 0.000 1.251 73 I HN -0.089 nan 8.210 nan 0.000 0.424 74 V N 5.281 125.131 119.914 -0.107 0.000 2.376 74 V HA 0.669 4.793 4.120 0.007 0.000 0.287 74 V C 0.024 176.080 176.094 -0.063 0.000 1.015 74 V CA -0.435 61.814 62.300 -0.085 0.000 0.834 74 V CB 1.345 33.083 31.823 -0.142 0.000 1.001 74 V HN 0.805 nan 8.190 nan 0.000 0.428 75 A N 3.726 126.592 122.820 0.076 0.000 2.350 75 A HA 0.771 5.095 4.320 0.007 0.000 0.324 75 A C -0.808 176.943 177.584 0.279 0.000 1.118 75 A CA -0.560 51.577 52.037 0.167 0.000 0.783 75 A CB 1.170 20.241 19.000 0.119 0.000 1.236 75 A HN 0.914 nan 8.150 nan 0.000 0.457 76 H N 1.857 121.073 119.070 0.242 0.000 2.495 76 H HA 0.531 5.091 4.556 0.006 0.000 0.348 76 H C 0.779 176.171 175.328 0.106 0.000 1.113 76 H CA 0.607 56.728 56.048 0.122 0.000 1.195 76 H CB 1.671 31.440 29.762 0.012 0.000 1.521 76 H HN 1.077 nan 8.280 nan 0.000 0.509 77 S N 2.533 117.940 115.700 -0.490 0.000 4.054 77 S HA -0.377 4.098 4.470 0.007 0.000 0.618 77 S C 1.587 176.152 174.600 -0.057 0.000 2.026 77 S CA 1.894 59.940 58.200 -0.257 0.000 4.205 77 S CB -0.912 62.106 63.200 -0.305 0.000 0.233 77 S HN 0.800 nan 8.310 nan 0.000 0.612 78 M N 2.414 122.000 119.600 -0.023 0.000 2.446 78 M HA 0.112 4.596 4.480 0.007 0.000 0.263 78 M C 1.817 178.109 176.300 -0.014 0.000 1.066 78 M CA 2.380 57.664 55.300 -0.026 0.000 1.087 78 M CB -1.235 31.344 32.600 -0.036 0.000 1.406 78 M HN 0.596 nan 8.290 nan 0.000 0.459 79 G N -1.101 107.728 108.800 0.048 0.000 2.448 79 G HA2 -0.134 3.830 3.960 0.007 0.000 0.219 79 G HA3 -0.134 3.830 3.960 0.007 0.000 0.219 79 G C 1.495 176.444 174.900 0.082 0.000 1.127 79 G CA 0.701 45.861 45.100 0.099 0.000 0.766 79 G HN 0.609 nan 8.290 nan 0.000 0.552 80 G N 1.047 109.886 108.800 0.066 0.000 2.402 80 G HA2 0.067 4.031 3.960 0.007 0.000 0.216 80 G HA3 0.067 4.031 3.960 0.007 0.000 0.216 80 G C 2.028 176.966 174.900 0.063 0.000 1.162 80 G CA 1.430 46.575 45.100 0.074 0.000 0.777 80 G HN 0.589 nan 8.290 nan 0.000 0.539 81 A N 1.394 124.226 122.820 0.021 0.000 1.902 81 A HA -0.088 4.236 4.320 0.007 0.000 0.217 81 A C 2.285 179.891 177.584 0.037 0.000 1.181 81 A CA 1.864 53.907 52.037 0.010 0.000 0.623 81 A CB -0.447 18.529 19.000 -0.040 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 N N -0.128 118.567 118.700 -0.008 0.000 2.166 82 N HA -0.106 4.638 4.740 0.007 0.000 0.186 82 N C 1.714 177.317 175.510 0.154 0.000 1.019 82 N CA 1.900 54.943 53.050 -0.010 0.000 0.856 82 N CB -0.890 37.486 38.487 -0.186 0.000 0.993 82 N HN 0.488 nan 8.380 nan 0.000 0.426 83 T N 1.916 116.564 114.554 0.157 0.000 2.708 83 T HA 0.009 4.363 4.350 0.007 0.000 0.266 83 T C 2.153 177.008 174.700 0.258 0.000 1.037 83 T CA 0.639 62.876 62.100 0.228 0.000 1.146 83 T CB -0.245 68.730 68.868 0.178 0.000 0.865 83 T HN 0.129 nan 8.240 nan 0.000 0.435 84 L N -0.330 121.012 121.223 0.199 0.000 2.083 84 L HA -0.085 4.259 4.340 0.007 0.000 0.209 84 L C 2.349 179.313 176.870 0.157 0.000 1.083 84 L CA 1.351 56.291 54.840 0.167 0.000 0.752 84 L CB -0.517 41.609 42.059 0.112 0.000 0.899 84 L HN 0.292 nan 8.230 nan 0.000 0.433 85 Y N -0.465 119.876 120.300 0.068 0.000 2.200 85 Y HA -0.353 4.201 4.550 0.005 0.000 0.290 85 Y C 2.635 178.592 175.900 0.094 0.000 1.137 85 Y CA 1.634 59.767 58.100 0.055 0.000 1.163 85 Y CB -0.438 38.042 38.460 0.032 0.000 0.988 85 Y HN 0.196 nan 8.280 nan 0.000 0.518 86 Y N 0.409 120.750 120.300 0.068 0.000 2.165 86 Y HA -0.249 4.303 4.550 0.003 0.000 0.286 86 Y C 1.963 177.828 175.900 -0.060 0.000 1.155 86 Y CA 1.874 59.970 58.100 -0.007 0.000 1.164 86 Y CB -0.705 37.799 38.460 0.074 0.000 0.978 86 Y HN 0.210 nan 8.280 nan 0.000 0.513 87 I N 0.044 120.487 120.570 -0.211 0.000 2.286 87 I HA -0.210 3.964 4.170 0.007 0.000 0.245 87 I C 2.584 178.580 176.117 -0.201 0.000 1.104 87 I CA 1.489 62.621 61.300 -0.281 0.000 1.397 87 I CB -0.354 37.607 38.000 -0.065 0.000 1.072 87 I HN 0.128 nan 8.210 nan 0.000 0.417 88 K N 1.059 121.372 120.400 -0.147 0.000 2.044 88 K HA -0.072 4.252 4.320 0.007 0.000 0.204 88 K C 1.460 177.935 176.600 -0.209 0.000 1.049 88 K CA 1.579 57.783 56.287 -0.139 0.000 0.945 88 K CB 0.127 32.580 32.500 -0.079 0.000 0.724 88 K HN 0.223 nan 8.250 nan 0.000 0.440 89 N N -0.377 118.100 118.700 -0.372 0.000 2.322 89 N HA 0.150 4.894 4.740 0.007 0.000 0.181 89 N C 0.404 175.710 175.510 -0.340 0.000 1.088 89 N CA 0.130 52.929 53.050 -0.419 0.000 0.885 89 N CB 0.533 38.579 38.487 -0.734 0.000 1.013 89 N HN 0.040 nan 8.380 nan 0.000 0.472 90 L N -0.219 120.812 121.223 -0.320 0.000 2.790 90 L HA 0.306 4.650 4.340 0.007 0.000 0.219 90 L C 0.534 177.303 176.870 -0.169 0.000 2.006 90 L CA -0.552 54.191 54.840 -0.161 0.000 2.500 90 L CB 0.141 42.200 42.059 0.002 0.000 2.732 90 L HN 0.081 nan 8.230 nan 0.000 0.605 91 D N -0.531 119.793 120.400 -0.127 0.000 2.368 91 D HA 0.017 4.661 4.640 0.007 0.000 0.218 91 D C 1.272 177.370 176.300 -0.337 0.000 1.112 91 D CA 0.300 54.210 54.000 -0.149 0.000 0.834 91 D CB 0.291 41.084 40.800 -0.011 0.000 0.953 91 D HN 0.565 nan 8.370 nan 0.000 0.505 92 G N 0.809 109.074 108.800 -0.891 0.000 2.598 92 G HA2 -0.053 3.911 3.960 0.007 0.000 0.215 92 G HA3 -0.053 3.911 3.960 0.007 0.000 0.215 92 G C 1.535 176.148 174.900 -0.479 0.000 1.131 92 G CA 0.384 44.768 45.100 -1.192 0.000 0.785 92 G HN 0.386 nan 8.290 nan 0.000 0.539 93 G N 1.626 110.232 108.800 -0.322 0.000 2.507 93 G HA2 -0.284 3.680 3.960 0.007 0.000 0.221 93 G HA3 -0.284 3.680 3.960 0.007 0.000 0.221 93 G C 1.348 176.183 174.900 -0.107 0.000 1.119 93 G CA 1.304 46.302 45.100 -0.169 0.000 0.751 93 G HN 0.646 nan 8.290 nan 0.000 0.574 94 N N -1.183 117.458 118.700 -0.100 0.000 2.299 94 N HA 0.143 4.887 4.740 0.007 0.000 0.246 94 N C 0.721 176.207 175.510 -0.040 0.000 1.254 94 N CA -0.221 52.796 53.050 -0.056 0.000 0.879 94 N CB 0.368 38.829 38.487 -0.043 0.000 1.214 94 N HN 0.234 nan 8.380 nan 0.000 0.510 95 K N -0.052 120.322 120.400 -0.044 0.000 2.438 95 K HA 0.281 4.605 4.320 0.007 0.000 0.206 95 K C -0.552 176.068 176.600 0.032 0.000 1.081 95 K CA -0.010 56.282 56.287 0.009 0.000 1.053 95 K CB 1.777 34.313 32.500 0.061 0.000 0.908 95 K HN -0.051 nan 8.250 nan 0.000 0.556 96 V N 0.537 120.450 119.914 -0.001 0.000 2.656 96 V HA 0.409 4.533 4.120 0.007 0.000 0.307 96 V C 0.215 176.286 176.094 -0.038 0.000 1.051 96 V CA -0.500 61.801 62.300 0.001 0.000 0.893 96 V CB 1.616 33.442 31.823 0.005 0.000 0.999 96 V HN 0.168 nan 8.190 nan 0.000 0.426 97 A N 3.787 126.586 122.820 -0.035 0.000 2.050 97 A HA 0.398 4.722 4.320 0.007 0.000 0.214 97 A C 0.689 178.222 177.584 -0.086 0.000 1.577 97 A CA 0.209 52.221 52.037 -0.042 0.000 0.752 97 A CB 0.121 19.118 19.000 -0.005 0.000 1.220 97 A HN 0.678 nan 8.150 nan 0.000 0.543 98 N N 0.019 118.679 118.700 -0.066 0.000 2.372 98 N HA 0.526 5.270 4.740 0.007 0.000 0.291 98 N C -1.553 173.879 175.510 -0.130 0.000 1.024 98 N CA -0.045 52.949 53.050 -0.092 0.000 0.873 98 N CB 2.246 40.726 38.487 -0.011 0.000 1.206 98 N HN 0.063 nan 8.380 nan 0.000 0.486 99 V N 1.908 121.690 119.914 -0.221 0.000 2.540 99 V HA 0.478 4.602 4.120 0.007 0.000 0.302 99 V C -0.275 175.789 176.094 -0.050 0.000 1.035 99 V CA -0.738 61.456 62.300 -0.175 0.000 0.873 99 V CB 2.145 33.758 31.823 -0.351 0.000 0.992 99 V HN 0.312 nan 8.190 nan 0.000 0.428 100 V N 3.684 123.600 119.914 0.004 0.000 2.525 100 V HA 0.613 4.737 4.120 0.007 0.000 0.299 100 V C 0.064 176.201 176.094 0.072 0.000 1.034 100 V CA -0.454 61.870 62.300 0.041 0.000 0.863 100 V CB 2.232 34.060 31.823 0.009 0.000 0.999 100 V HN 1.015 nan 8.190 nan 0.000 0.423 101 T N 3.282 117.900 114.554 0.106 0.000 2.888 101 T HA 0.829 5.183 4.350 0.007 0.000 0.284 101 T C -0.785 173.986 174.700 0.118 0.000 1.017 101 T CA -0.710 61.462 62.100 0.120 0.000 1.022 101 T CB 1.536 70.481 68.868 0.128 0.000 1.013 101 T HN 0.376 nan 8.240 nan 0.000 0.465 102 L N 2.550 123.855 121.223 0.137 0.000 2.316 102 L HA 0.616 4.960 4.340 0.007 0.000 0.280 102 L C 1.211 178.159 176.870 0.130 0.000 1.006 102 L CA -0.944 53.980 54.840 0.140 0.000 0.836 102 L CB 1.173 43.332 42.059 0.167 0.000 1.221 102 L HN 1.163 nan 8.230 nan 0.000 0.418 103 G N 2.222 111.106 108.800 0.140 0.000 2.341 103 G HA2 -0.232 3.732 3.960 0.007 0.000 0.292 103 G HA3 -0.232 3.732 3.960 0.007 0.000 0.292 103 G C 0.574 175.530 174.900 0.094 0.000 1.021 103 G CA 0.213 45.407 45.100 0.156 0.000 0.905 103 G HN 0.931 nan 8.290 nan 0.000 0.508 104 G N -0.762 108.077 108.800 0.066 0.000 2.441 104 G HA2 0.605 4.569 3.960 0.007 0.000 0.243 104 G HA3 0.605 4.569 3.960 0.007 0.000 0.243 104 G C 0.739 175.630 174.900 -0.015 0.000 1.281 104 G CA 0.412 45.526 45.100 0.024 0.000 0.854 104 G HN 1.581 nan 8.290 nan 0.000 0.560 105 A N 2.868 125.669 122.820 -0.031 0.000 3.197 105 A HA 0.198 4.522 4.320 0.007 0.000 0.263 105 A C 1.656 179.200 177.584 -0.068 0.000 1.524 105 A CA -0.513 51.487 52.037 -0.063 0.000 1.176 105 A CB -0.462 18.501 19.000 -0.061 0.000 1.096 105 A HN 0.630 nan 8.150 nan 0.000 0.655 106 N N 1.442 120.099 118.700 -0.072 0.000 2.036 106 N HA -0.195 4.549 4.740 0.007 0.000 0.195 106 N C 1.457 176.908 175.510 -0.098 0.000 1.037 106 N CA 1.454 54.463 53.050 -0.068 0.000 0.855 106 N CB -0.275 38.171 38.487 -0.070 0.000 1.033 106 N HN 0.641 nan 8.380 nan 0.000 0.423 107 R N 0.831 121.231 120.500 -0.167 0.000 2.341 107 R HA 0.040 4.384 4.340 0.007 0.000 0.213 107 R C 1.960 178.198 176.300 -0.103 0.000 1.082 107 R CA 0.257 56.250 56.100 -0.178 0.000 1.017 107 R CB -0.317 29.782 30.300 -0.334 0.000 0.860 107 R HN 0.304 nan 8.270 nan 0.000 0.473 108 L N -0.349 120.826 121.223 -0.080 0.000 2.201 108 L HA -0.127 4.217 4.340 0.007 0.000 0.212 108 L C 1.733 178.584 176.870 -0.032 0.000 1.105 108 L CA 1.186 55.994 54.840 -0.053 0.000 0.775 108 L CB -0.291 41.733 42.059 -0.057 0.000 0.913 108 L HN 0.182 nan 8.230 nan 0.000 0.440 109 T N -2.781 111.761 114.554 -0.020 0.000 3.044 109 T HA 0.031 4.385 4.350 0.007 0.000 0.237 109 T C 0.744 175.451 174.700 0.013 0.000 1.001 109 T CA 0.730 62.845 62.100 0.025 0.000 1.160 109 T CB 0.512 69.422 68.868 0.070 0.000 0.889 109 T HN 0.195 nan 8.240 nan 0.000 0.442 110 T N -0.739 113.801 114.554 -0.022 0.000 2.885 110 T HA 0.521 4.875 4.350 0.007 0.000 0.322 110 T C 0.162 174.807 174.700 -0.091 0.000 1.387 110 T CA -0.112 61.961 62.100 -0.044 0.000 1.041 110 T CB 1.503 70.349 68.868 -0.037 0.000 1.287 110 T HN 0.122 nan 8.240 nan 0.000 0.491 111 G N 2.060 110.803 108.800 -0.096 0.000 3.088 111 G HA2 0.279 4.243 3.960 0.007 0.000 0.217 111 G HA3 0.279 4.243 3.960 0.007 0.000 0.217 111 G C 0.187 175.010 174.900 -0.129 0.000 1.159 111 G CA -0.072 44.949 45.100 -0.132 0.000 0.760 111 G HN 0.568 nan 8.290 nan 0.000 0.550 112 K N 0.222 120.545 120.400 -0.128 0.000 2.208 112 K HA 0.615 4.939 4.320 0.007 0.000 0.247 112 K C -0.512 175.929 176.600 -0.265 0.000 0.953 112 K CA -0.786 55.410 56.287 -0.152 0.000 0.837 112 K CB 2.273 34.712 32.500 -0.102 0.000 1.131 112 K HN -0.015 nan 8.250 nan 0.000 0.431 113 A N 3.936 126.552 122.820 -0.340 0.000 2.671 113 A HA 0.212 4.537 4.320 0.007 0.000 0.306 113 A C 0.052 177.399 177.584 -0.396 0.000 1.473 113 A CA -0.462 51.150 52.037 -0.709 0.000 1.155 113 A CB -0.820 17.837 19.000 -0.572 0.000 1.123 113 A HN 0.655 nan 8.150 nan 0.000 0.545 114 L N 4.327 125.384 121.223 -0.276 0.000 2.628 114 L HA 0.047 4.391 4.340 0.007 0.000 0.274 114 L C -0.800 176.160 176.870 0.151 0.000 1.209 114 L CA -0.994 53.839 54.840 -0.011 0.000 0.930 114 L CB 0.447 42.526 42.059 0.034 0.000 1.183 114 L HN 0.545 nan 8.230 nan 0.000 0.492 115 P HA -0.058 nan 4.420 nan 0.000 0.223 115 P C 0.798 178.142 177.300 0.073 0.000 1.151 115 P CA 1.264 64.425 63.100 0.101 0.000 0.787 115 P CB 0.386 32.115 31.700 0.048 0.000 0.788 116 G N -0.419 108.407 108.800 0.043 0.000 2.660 116 G HA2 -0.150 3.814 3.960 0.007 0.000 0.247 116 G HA3 -0.150 3.814 3.960 0.007 0.000 0.247 116 G C 0.392 175.283 174.900 -0.015 0.000 1.328 116 G CA 0.157 45.258 45.100 0.001 0.000 0.884 116 G HN 0.277 nan 8.290 nan 0.000 0.531 117 T N -2.855 111.680 114.554 -0.032 0.000 3.085 117 T HA 0.422 4.776 4.350 0.007 0.000 0.264 117 T C 0.235 174.922 174.700 -0.022 0.000 1.019 117 T CA 1.016 63.099 62.100 -0.030 0.000 0.910 117 T CB 0.550 69.392 68.868 -0.042 0.000 1.059 117 T HN 0.683 nan 8.240 nan 0.000 0.542 118 D N 3.207 123.596 120.400 -0.018 0.000 2.396 118 D HA 0.288 4.932 4.640 0.007 0.000 0.225 118 D C -0.986 175.311 176.300 -0.006 0.000 1.121 118 D CA -2.546 51.447 54.000 -0.013 0.000 0.853 118 D CB 1.740 42.532 40.800 -0.013 0.000 1.043 118 D HN 0.006 nan 8.370 nan 0.000 0.500 119 P HA -0.127 nan 4.420 nan 0.000 0.221 119 P C 0.467 177.767 177.300 0.001 0.000 1.145 119 P CA 0.710 63.808 63.100 -0.002 0.000 0.795 119 P CB 0.480 32.178 31.700 -0.003 0.000 0.775 120 N N -0.530 118.170 118.700 -0.001 0.000 2.422 120 N HA -0.019 4.725 4.740 0.007 0.000 0.181 120 N C 0.752 176.264 175.510 0.003 0.000 1.080 120 N CA 0.504 53.554 53.050 0.001 0.000 0.893 120 N CB 0.372 38.858 38.487 -0.001 0.000 0.973 120 N HN 0.385 nan 8.380 nan 0.000 0.456 121 Q N 0.765 120.567 119.800 0.003 0.000 2.444 121 Q HA 0.156 4.500 4.340 0.007 0.000 0.239 121 Q C -1.476 174.529 176.000 0.008 0.000 0.853 121 Q CA -0.470 55.336 55.803 0.006 0.000 0.856 121 Q CB 1.176 29.915 28.738 0.002 0.000 1.413 121 Q HN -0.098 nan 8.270 nan 0.000 0.437 122 K N 3.161 123.572 120.400 0.019 0.000 2.295 122 K HA 0.314 4.638 4.320 0.007 0.000 0.270 122 K C 0.129 176.746 176.600 0.029 0.000 1.011 122 K CA -0.203 56.104 56.287 0.034 0.000 0.953 122 K CB 0.800 33.331 32.500 0.052 0.000 0.956 122 K HN 0.542 nan 8.250 nan 0.000 0.477 123 I N 3.634 124.226 120.570 0.037 0.000 2.618 123 I HA -0.026 4.148 4.170 0.007 0.000 0.284 123 I C 0.153 176.247 176.117 -0.039 0.000 1.146 123 I CA 0.056 61.322 61.300 -0.056 0.000 1.425 123 I CB 0.141 38.078 38.000 -0.105 0.000 1.383 123 I HN 0.255 nan 8.210 nan 0.000 0.562 124 L N 7.187 128.329 121.223 -0.136 0.000 2.309 124 L HA 0.435 4.779 4.340 0.007 0.000 0.282 124 L C -0.987 175.782 176.870 -0.168 0.000 1.036 124 L CA -0.655 54.168 54.840 -0.028 0.000 0.806 124 L CB 0.893 42.953 42.059 0.002 0.000 1.220 124 L HN 0.413 nan 8.230 nan 0.000 0.429 125 Y N 0.374 120.692 120.300 0.030 0.000 2.446 125 Y HA 0.514 5.067 4.550 0.006 0.000 0.345 125 Y C 0.083 176.004 175.900 0.035 0.000 0.984 125 Y CA -0.811 57.309 58.100 0.033 0.000 1.058 125 Y CB 2.453 40.931 38.460 0.030 0.000 1.220 125 Y HN 0.358 nan 8.280 nan 0.000 0.455 126 T N 1.534 116.201 114.554 0.187 0.000 2.890 126 T HA 0.307 4.661 4.350 0.007 0.000 0.295 126 T C -0.911 173.867 174.700 0.131 0.000 0.993 126 T CA -0.830 61.343 62.100 0.122 0.000 0.979 126 T CB 1.126 70.033 68.868 0.066 0.000 0.967 126 T HN 0.489 nan 8.240 nan 0.000 0.441 127 S N 3.964 119.746 115.700 0.137 0.000 2.498 127 S HA 0.615 5.089 4.470 0.007 0.000 0.324 127 S C -0.263 174.420 174.600 0.138 0.000 1.071 127 S CA -0.710 57.593 58.200 0.171 0.000 1.113 127 S CB -0.173 63.157 63.200 0.217 0.000 0.976 127 S HN 0.575 nan 8.310 nan 0.000 0.462 128 I N 6.682 127.304 120.570 0.087 0.000 2.336 128 I HA 0.456 4.630 4.170 0.007 0.000 0.292 128 I C -0.832 175.319 176.117 0.057 0.000 0.991 128 I CA -0.864 60.410 61.300 -0.042 0.000 1.227 128 I CB 0.872 38.847 38.000 -0.042 0.000 1.366 128 I HN 0.689 nan 8.210 nan 0.000 0.466 129 Y N 3.002 123.290 120.300 -0.019 0.000 2.534 129 Y HA 0.685 5.239 4.550 0.006 0.000 0.345 129 Y C -0.612 175.255 175.900 -0.054 0.000 1.031 129 Y CA -1.264 56.827 58.100 -0.015 0.000 1.022 129 Y CB 1.355 39.811 38.460 -0.006 0.000 1.292 129 Y HN 0.389 nan 8.280 nan 0.000 0.459 130 S N 0.730 116.502 115.700 0.121 0.000 2.475 130 S HA 0.344 4.818 4.470 0.007 0.000 0.298 130 S C 0.816 175.462 174.600 0.076 0.000 1.119 130 S CA -0.074 58.135 58.200 0.016 0.000 1.085 130 S CB 0.995 64.210 63.200 0.026 0.000 1.028 130 S HN 1.037 nan 8.310 nan 0.000 0.489 131 S N 3.740 119.448 115.700 0.013 0.000 2.474 131 S HA 0.002 4.476 4.470 0.007 0.000 0.235 131 S C 1.456 176.121 174.600 0.108 0.000 0.997 131 S CA 0.638 58.900 58.200 0.103 0.000 0.949 131 S CB -0.354 62.964 63.200 0.197 0.000 0.766 131 S HN 0.905 nan 8.310 nan 0.000 0.517 132 A N 0.911 123.788 122.820 0.095 0.000 2.275 132 A HA 0.210 4.534 4.320 0.007 0.000 0.212 132 A C 0.685 178.320 177.584 0.084 0.000 1.201 132 A CA -0.132 51.958 52.037 0.087 0.000 0.843 132 A CB -0.244 18.806 19.000 0.084 0.000 0.873 132 A HN 0.443 nan 8.150 nan 0.000 0.492 133 D N 0.580 121.037 120.400 0.095 0.000 2.358 133 D HA 0.149 4.794 4.640 0.007 0.000 0.258 133 D C 0.645 176.976 176.300 0.051 0.000 1.223 133 D CA 0.061 54.125 54.000 0.107 0.000 0.886 133 D CB 0.567 41.453 40.800 0.143 0.000 1.120 133 D HN 0.114 nan 8.370 nan 0.000 0.482 134 M N 4.261 123.881 119.600 0.034 0.000 2.371 134 M HA 0.058 4.542 4.480 0.007 0.000 0.246 134 M C 0.970 177.234 176.300 -0.060 0.000 1.103 134 M CA -0.173 55.126 55.300 -0.002 0.000 1.010 134 M CB 0.257 32.866 32.600 0.014 0.000 1.457 134 M HN 0.448 nan 8.290 nan 0.000 0.486 135 I N -0.746 119.734 120.570 -0.149 0.000 2.947 135 I HA 0.151 4.325 4.170 0.007 0.000 0.263 135 I C 0.720 176.660 176.117 -0.294 0.000 1.130 135 I CA 0.728 61.852 61.300 -0.294 0.000 1.448 135 I CB -0.062 37.556 38.000 -0.637 0.000 1.222 135 I HN -0.165 nan 8.210 nan 0.000 0.453 136 V N 3.089 122.821 119.914 -0.304 0.000 2.378 136 V HA 0.317 4.441 4.120 0.007 0.000 0.288 136 V C 0.251 176.302 176.094 -0.073 0.000 1.016 136 V CA -0.577 61.621 62.300 -0.169 0.000 0.840 136 V CB 1.828 33.568 31.823 -0.137 0.000 0.994 136 V HN 0.259 nan 8.190 nan 0.000 0.431 137 M N 4.139 123.707 119.600 -0.053 0.000 2.251 137 M HA 0.107 4.591 4.480 0.007 0.000 0.343 137 M C 1.239 177.506 176.300 -0.056 0.000 1.245 137 M CA 0.189 55.477 55.300 -0.020 0.000 1.061 137 M CB 0.382 32.994 32.600 0.021 0.000 1.723 137 M HN 0.676 nan 8.290 nan 0.000 0.449 138 N N 3.135 121.798 118.700 -0.062 0.000 2.205 138 N HA -0.222 4.522 4.740 0.007 0.000 0.186 138 N C 1.088 176.394 175.510 -0.340 0.000 1.015 138 N CA 1.461 54.366 53.050 -0.242 0.000 0.862 138 N CB -0.717 37.684 38.487 -0.143 0.000 0.986 138 N HN 0.793 nan 8.380 nan 0.000 0.429 139 Y N 1.441 121.603 120.300 -0.230 0.000 2.207 139 Y HA -0.073 4.481 4.550 0.007 0.000 0.287 139 Y C 1.988 177.777 175.900 -0.184 0.000 1.156 139 Y CA 1.248 59.233 58.100 -0.192 0.000 1.182 139 Y CB -0.466 37.927 38.460 -0.112 0.000 0.979 139 Y HN 0.008 nan 8.280 nan 0.000 0.521 140 L N -0.841 120.178 121.223 -0.341 0.000 2.201 140 L HA -0.176 4.168 4.340 0.007 0.000 0.212 140 L C 2.324 178.999 176.870 -0.324 0.000 1.105 140 L CA 1.325 55.939 54.840 -0.376 0.000 0.775 140 L CB -0.480 41.475 42.059 -0.173 0.000 0.913 140 L HN 0.161 nan 8.230 nan 0.000 0.440 141 S N -1.160 114.347 115.700 -0.321 0.000 2.425 141 S HA 0.058 4.532 4.470 0.007 0.000 0.225 141 S C 0.864 175.307 174.600 -0.260 0.000 1.024 141 S CA 0.141 58.193 58.200 -0.246 0.000 0.951 141 S CB 0.005 63.081 63.200 -0.208 0.000 0.796 141 S HN 0.307 nan 8.310 nan 0.000 0.498 142 R N 1.243 121.492 120.500 -0.419 0.000 2.537 142 R HA 0.256 4.600 4.340 0.007 0.000 0.280 142 R C -0.791 175.402 176.300 -0.178 0.000 1.058 142 R CA 0.400 56.355 56.100 -0.242 0.000 1.057 142 R CB 0.204 30.366 30.300 -0.229 0.000 0.973 142 R HN 0.256 nan 8.270 nan 0.000 0.438 143 L N 3.291 124.460 121.223 -0.089 0.000 2.325 143 L HA 0.226 4.570 4.340 0.007 0.000 0.281 143 L C -0.597 176.215 176.870 -0.097 0.000 1.004 143 L CA -0.989 53.775 54.840 -0.127 0.000 0.823 143 L CB 2.022 43.981 42.059 -0.166 0.000 1.236 143 L HN 0.456 nan 8.230 nan 0.000 0.415 144 D N 3.368 123.707 120.400 -0.101 0.000 2.363 144 D HA 0.295 4.939 4.640 0.007 0.000 0.263 144 D C 1.081 177.336 176.300 -0.074 0.000 1.258 144 D CA 1.081 55.043 54.000 -0.063 0.000 0.907 144 D CB 1.277 42.048 40.800 -0.050 0.000 1.107 144 D HN 0.864 nan 8.370 nan 0.000 0.495 145 G N 1.158 109.936 108.800 -0.037 0.000 2.238 145 G HA2 -0.109 3.855 3.960 0.007 0.000 0.217 145 G HA3 -0.109 3.855 3.960 0.007 0.000 0.217 145 G C 0.492 175.393 174.900 0.001 0.000 0.996 145 G CA 0.071 45.157 45.100 -0.023 0.000 0.632 145 G HN 0.825 nan 8.290 nan 0.000 0.503 146 A N -0.056 122.760 122.820 -0.008 0.000 2.239 146 A HA 0.822 5.146 4.320 0.007 0.000 0.303 146 A C 0.638 178.269 177.584 0.078 0.000 1.114 146 A CA 0.307 52.380 52.037 0.061 0.000 0.871 146 A CB 0.482 19.516 19.000 0.056 0.000 1.201 146 A HN 0.776 nan 8.150 nan 0.000 0.506 147 R N 1.482 122.043 120.500 0.102 0.000 2.235 147 R HA 0.134 4.478 4.340 0.007 0.000 0.338 147 R C -1.163 175.186 176.300 0.082 0.000 1.087 147 R CA -0.281 55.866 56.100 0.078 0.000 0.948 147 R CB -0.159 30.181 30.300 0.068 0.000 1.099 147 R HN 0.712 nan 8.270 nan 0.000 0.483 148 N N 3.995 122.749 118.700 0.090 0.000 2.414 148 N HA 0.145 4.889 4.740 0.007 0.000 0.256 148 N C -1.048 174.451 175.510 -0.018 0.000 1.029 148 N CA -0.203 52.929 53.050 0.137 0.000 0.948 148 N CB 2.095 40.736 38.487 0.257 0.000 1.102 148 N HN 0.242 nan 8.380 nan 0.000 0.496 149 V N 2.519 122.313 119.914 -0.201 0.000 2.378 149 V HA 0.246 4.370 4.120 0.007 0.000 0.288 149 V C 0.224 175.885 176.094 -0.722 0.000 1.016 149 V CA -0.777 61.331 62.300 -0.320 0.000 0.840 149 V CB 1.605 33.316 31.823 -0.187 0.000 0.994 149 V HN 0.555 nan 8.190 nan 0.000 0.431 150 Q N 5.120 124.555 119.800 -0.608 0.000 2.278 150 Q HA 0.704 5.048 4.340 0.007 0.000 0.257 150 Q C -0.676 175.037 176.000 -0.478 0.000 0.928 150 Q CA -0.470 54.922 55.803 -0.684 0.000 0.932 150 Q CB 1.578 30.110 28.738 -0.344 0.000 1.221 150 Q HN 0.887 nan 8.270 nan 0.000 0.434 151 I N -0.374 119.891 120.570 -0.508 0.000 3.237 151 I HA 0.658 4.832 4.170 0.007 0.000 0.308 151 I C -1.107 174.621 176.117 -0.649 0.000 1.093 151 I CA -1.144 59.912 61.300 -0.406 0.000 1.001 151 I CB 1.986 39.874 38.000 -0.187 0.000 1.245 151 I HN 0.640 nan 8.210 nan 0.000 0.485 152 H N -0.911 118.154 119.070 -0.009 0.000 2.946 152 H HA 0.615 5.176 4.556 0.007 0.000 0.365 152 H C 0.434 175.770 175.328 0.014 0.000 1.197 152 H CA -0.073 55.983 56.048 0.013 0.000 1.131 152 H CB 1.786 31.556 29.762 0.013 0.000 1.849 152 H HN 1.026 nan 8.280 nan 0.000 0.555 153 G N -0.163 108.729 108.800 0.153 0.000 2.189 153 G HA2 -0.282 3.682 3.960 0.007 0.000 0.267 153 G HA3 -0.282 3.682 3.960 0.007 0.000 0.267 153 G C -0.223 174.714 174.900 0.061 0.000 0.975 153 G CA 0.595 45.749 45.100 0.090 0.000 0.644 153 G HN 0.482 nan 8.290 nan 0.000 0.537 154 V N 0.950 120.895 119.914 0.052 0.000 2.427 154 V HA 0.739 4.863 4.120 0.007 0.000 0.286 154 V C 1.202 177.333 176.094 0.061 0.000 1.034 154 V CA -0.196 62.129 62.300 0.041 0.000 0.893 154 V CB 1.417 33.249 31.823 0.016 0.000 0.982 154 V HN 0.634 nan 8.190 nan 0.000 0.452 155 G N 0.797 109.638 108.800 0.068 0.000 2.599 155 G HA2 0.224 4.188 3.960 0.007 0.000 0.264 155 G HA3 0.224 4.188 3.960 0.007 0.000 0.264 155 G C 0.644 175.625 174.900 0.134 0.000 1.200 155 G CA -0.018 45.142 45.100 0.100 0.000 0.896 155 G HN 0.891 nan 8.290 nan 0.000 0.536 156 H N 0.026 119.141 119.070 0.075 0.000 2.290 156 H HA -0.112 4.448 4.556 0.006 0.000 0.298 156 H C 2.356 177.794 175.328 0.184 0.000 1.087 156 H CA 1.836 57.953 56.048 0.115 0.000 1.291 156 H CB 0.129 29.941 29.762 0.083 0.000 1.369 156 H HN 0.250 nan 8.280 nan 0.000 0.492 157 I N -0.044 120.587 120.570 0.101 0.000 2.500 157 I HA -0.049 4.125 4.170 0.007 0.000 0.252 157 I C 2.640 178.748 176.117 -0.016 0.000 1.142 157 I CA 1.234 62.541 61.300 0.011 0.000 1.451 157 I CB -1.662 36.393 38.000 0.092 0.000 1.093 157 I HN 0.453 nan 8.210 nan 0.000 0.430 158 G N 1.054 109.883 108.800 0.048 0.000 2.498 158 G HA2 -0.175 3.789 3.960 0.007 0.000 0.219 158 G HA3 -0.175 3.789 3.960 0.007 0.000 0.219 158 G C 1.785 176.662 174.900 -0.038 0.000 1.119 158 G CA 0.174 45.313 45.100 0.064 0.000 0.766 158 G HN 0.336 nan 8.290 nan 0.000 0.552 159 L N -0.305 120.855 121.223 -0.105 0.000 2.261 159 L HA 0.001 4.345 4.340 0.007 0.000 0.216 159 L C 2.491 179.174 176.870 -0.311 0.000 1.114 159 L CA 0.485 55.235 54.840 -0.150 0.000 0.777 159 L CB -0.191 41.821 42.059 -0.077 0.000 0.910 159 L HN 0.230 nan 8.230 nan 0.000 0.440 160 L N -1.784 119.109 121.223 -0.549 0.000 2.492 160 L HA -0.071 4.273 4.340 0.007 0.000 0.223 160 L C 0.194 176.424 176.870 -1.066 0.000 1.132 160 L CA 0.367 54.654 54.840 -0.922 0.000 0.850 160 L CB 0.076 41.321 42.059 -1.357 0.000 0.966 160 L HN 0.214 nan 8.230 nan 0.000 0.454 161 Y N -1.356 118.842 120.300 -0.170 0.000 2.517 161 Y HA 0.332 4.886 4.550 0.007 0.000 0.330 161 Y C 0.231 176.067 175.900 -0.107 0.000 0.917 161 Y CA -0.553 57.473 58.100 -0.124 0.000 1.131 161 Y CB 0.825 39.223 38.460 -0.103 0.000 1.175 161 Y HN -0.165 nan 8.280 nan 0.000 0.620 162 S N -0.637 115.021 115.700 -0.071 0.000 2.519 162 S HA 0.422 4.896 4.470 0.007 0.000 0.309 162 S C 0.813 175.334 174.600 -0.132 0.000 1.100 162 S CA -0.377 57.780 58.200 -0.072 0.000 1.059 162 S CB 1.338 64.492 63.200 -0.076 0.000 1.008 162 S HN 0.331 nan 8.310 nan 0.000 0.478 163 S N 3.526 119.164 115.700 -0.102 0.000 2.382 163 S HA -0.144 4.331 4.470 0.007 0.000 0.228 163 S C 1.846 176.349 174.600 -0.161 0.000 1.027 163 S CA 1.437 59.552 58.200 -0.141 0.000 0.991 163 S CB -0.362 62.801 63.200 -0.062 0.000 0.823 163 S HN 0.876 nan 8.310 nan 0.000 0.469 164 Q N 0.927 120.665 119.800 -0.104 0.000 2.084 164 Q HA -0.114 4.230 4.340 0.007 0.000 0.202 164 Q C 2.001 177.928 176.000 -0.122 0.000 0.978 164 Q CA 1.531 57.282 55.803 -0.088 0.000 0.844 164 Q CB -0.160 28.546 28.738 -0.054 0.000 0.898 164 Q HN 0.374 nan 8.270 nan 0.000 0.426 165 V N 1.815 121.644 119.914 -0.141 0.000 2.358 165 V HA -0.247 3.877 4.120 0.007 0.000 0.246 165 V C 1.982 177.943 176.094 -0.221 0.000 1.047 165 V CA 1.804 64.012 62.300 -0.152 0.000 1.035 165 V CB -0.768 30.969 31.823 -0.142 0.000 0.658 165 V HN 0.437 nan 8.190 nan 0.000 0.452 166 N N 0.554 119.038 118.700 -0.360 0.000 2.069 166 N HA -0.153 4.591 4.740 0.007 0.000 0.191 166 N C 2.091 177.296 175.510 -0.509 0.000 1.031 166 N CA 1.932 54.584 53.050 -0.665 0.000 0.852 166 N CB -0.538 37.153 38.487 -1.327 0.000 1.018 166 N HN 0.415 nan 8.380 nan 0.000 0.423 167 S N 1.000 116.509 115.700 -0.318 0.000 2.382 167 S HA 0.006 4.480 4.470 0.007 0.000 0.228 167 S C 2.112 176.699 174.600 -0.023 0.000 1.027 167 S CA 0.649 58.813 58.200 -0.060 0.000 0.991 167 S CB -0.207 62.980 63.200 -0.021 0.000 0.823 167 S HN 0.263 nan 8.310 nan 0.000 0.469 168 L N 0.714 121.897 121.223 -0.067 0.000 2.109 168 L HA -0.008 4.336 4.340 0.007 0.000 0.207 168 L C 2.148 178.998 176.870 -0.033 0.000 1.086 168 L CA 0.905 55.720 54.840 -0.041 0.000 0.760 168 L CB -0.525 41.499 42.059 -0.060 0.000 0.910 168 L HN 0.282 nan 8.230 nan 0.000 0.437 169 I N 0.009 120.538 120.570 -0.068 0.000 2.226 169 I HA -0.313 3.861 4.170 0.007 0.000 0.245 169 I C 2.703 178.789 176.117 -0.053 0.000 1.100 169 I CA 1.337 62.596 61.300 -0.069 0.000 1.374 169 I CB -0.242 37.690 38.000 -0.113 0.000 1.057 169 I HN 0.235 nan 8.210 nan 0.000 0.413 170 K N 1.169 121.566 120.400 -0.005 0.000 2.026 170 K HA -0.216 4.108 4.320 0.007 0.000 0.208 170 K C 1.964 178.633 176.600 0.114 0.000 1.048 170 K CA 1.594 57.908 56.287 0.045 0.000 0.929 170 K CB -0.014 32.602 32.500 0.192 0.000 0.713 170 K HN 0.310 nan 8.250 nan 0.000 0.439 171 E N -0.709 119.544 120.200 0.089 0.000 2.118 171 E HA -0.162 4.192 4.350 0.007 0.000 0.195 171 E C 1.972 178.621 176.600 0.081 0.000 0.992 171 E CA 1.095 57.548 56.400 0.089 0.000 0.804 171 E CB -0.148 29.587 29.700 0.058 0.000 0.741 171 E HN 0.553 nan 8.360 nan 0.000 0.458 172 G N 1.177 110.009 108.800 0.053 0.000 2.402 172 G HA2 -0.206 3.758 3.960 0.007 0.000 0.216 172 G HA3 -0.206 3.758 3.960 0.007 0.000 0.216 172 G C 1.538 176.478 174.900 0.066 0.000 1.162 172 G CA 0.271 45.399 45.100 0.046 0.000 0.777 172 G HN 0.098 nan 8.290 nan 0.000 0.539 173 L N 0.585 121.857 121.223 0.081 0.000 2.376 173 L HA 0.053 4.397 4.340 0.007 0.000 0.219 173 L C 1.880 178.905 176.870 0.258 0.000 1.133 173 L CA 0.282 55.217 54.840 0.158 0.000 0.816 173 L CB -0.220 41.923 42.059 0.140 0.000 0.933 173 L HN 0.113 nan 8.230 nan 0.000 0.449 174 N N 0.405 119.243 118.700 0.230 0.000 2.461 174 N HA 0.028 4.772 4.740 0.007 0.000 0.188 174 N C 1.300 176.888 175.510 0.130 0.000 1.134 174 N CA 0.957 54.133 53.050 0.210 0.000 0.878 174 N CB 0.723 39.326 38.487 0.194 0.000 0.972 174 N HN 0.374 nan 8.380 nan 0.000 0.456 175 G N -0.631 108.232 108.800 0.106 0.000 2.134 175 G HA2 -0.198 3.766 3.960 0.007 0.000 0.209 175 G HA3 -0.198 3.766 3.960 0.007 0.000 0.209 175 G C 0.888 175.824 174.900 0.060 0.000 0.993 175 G CA 0.068 45.210 45.100 0.071 0.000 0.669 175 G HN 0.447 nan 8.290 nan 0.000 0.519 176 G N 0.210 109.049 108.800 0.065 0.000 2.848 176 G HA2 0.475 4.439 3.960 0.007 0.000 0.208 176 G HA3 0.475 4.439 3.960 0.007 0.000 0.208 176 G C 1.080 176.012 174.900 0.054 0.000 1.152 176 G CA 1.079 46.212 45.100 0.056 0.000 0.789 176 G HN 1.192 nan 8.290 nan 0.000 0.531 177 G N -0.857 107.976 108.800 0.054 0.000 2.651 177 G HA2 0.507 4.471 3.960 0.007 0.000 0.260 177 G HA3 0.507 4.471 3.960 0.007 0.000 0.260 177 G C -0.306 174.641 174.900 0.078 0.000 1.216 177 G CA -0.346 44.795 45.100 0.068 0.000 0.913 177 G HN 0.384 nan 8.290 nan 0.000 0.535 178 Q N -1.072 118.795 119.800 0.111 0.000 2.553 178 Q HA 0.413 4.757 4.340 0.007 0.000 0.293 178 Q C -1.270 174.820 176.000 0.150 0.000 1.038 178 Q CA -0.925 54.941 55.803 0.105 0.000 0.777 178 Q CB 2.398 31.183 28.738 0.079 0.000 1.487 178 Q HN 0.487 nan 8.270 nan 0.000 0.426 179 N N 0.733 119.500 118.700 0.112 0.000 2.946 179 N HA 0.018 4.762 4.740 0.007 0.000 0.213 179 N C -0.857 174.689 175.510 0.059 0.000 1.440 179 N CA 0.107 53.221 53.050 0.108 0.000 0.745 179 N CB 1.053 39.633 38.487 0.155 0.000 1.471 179 N HN 0.701 nan 8.380 nan 0.000 0.569 180 T N -1.192 113.386 114.554 0.040 0.000 3.658 180 T HA 0.194 4.548 4.350 0.007 0.000 0.250 180 T C 0.404 175.114 174.700 0.017 0.000 1.060 180 T CA 0.117 62.234 62.100 0.028 0.000 0.962 180 T CB -0.721 68.162 68.868 0.024 0.000 1.075 180 T HN 0.306 nan 8.240 nan 0.000 0.610 181 N N 0.000 118.711 118.700 0.018 0.000 1.763 181 N HA 0.000 4.744 4.740 0.007 0.000 0.220 181 N CA 0.000 53.055 53.050 0.009 0.000 0.885 181 N CB 0.000 38.488 38.487 0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667