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 1r50_1_B 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 0.000 175.321 175.328 -0.012 0.000 0.993 3 H CA 0.000 55.948 56.048 -0.166 0.000 1.023 3 H CB 0.000 29.476 29.762 -0.477 0.000 1.292 4 N N 4.071 122.886 118.700 0.192 0.000 2.415 4 N HA 0.085 4.826 4.740 0.001 0.000 0.248 4 N C -2.348 173.277 175.510 0.193 0.000 1.271 4 N CA -1.268 51.871 53.050 0.149 0.000 0.913 4 N CB 0.666 39.227 38.487 0.123 0.000 1.129 4 N HN 0.281 nan 8.380 nan 0.000 0.444 5 P HA 0.017 nan 4.420 nan 0.000 0.269 5 P C -0.853 176.574 177.300 0.212 0.000 1.209 5 P CA 0.014 63.257 63.100 0.238 0.000 0.776 5 P CB 0.761 32.645 31.700 0.307 0.000 0.876 6 V N 3.558 123.584 119.914 0.188 0.000 2.398 6 V HA 0.208 4.329 4.120 0.001 0.000 0.286 6 V C 0.434 176.606 176.094 0.130 0.000 1.026 6 V CA -0.687 61.671 62.300 0.097 0.000 0.868 6 V CB 1.861 33.666 31.823 -0.031 0.000 0.982 6 V HN 0.261 nan 8.190 nan 0.000 0.443 7 V N 6.481 126.453 119.914 0.097 0.000 2.370 7 V HA 0.453 4.574 4.120 0.001 0.000 0.283 7 V C 0.060 176.102 176.094 -0.086 0.000 1.023 7 V CA -0.333 62.037 62.300 0.116 0.000 0.857 7 V CB 1.446 33.368 31.823 0.164 0.000 0.985 7 V HN 0.824 nan 8.190 nan 0.000 0.443 8 M N 5.326 124.774 119.600 -0.252 0.000 2.180 8 M HA 0.523 5.004 4.480 0.001 0.000 0.350 8 M C -0.967 175.067 176.300 -0.443 0.000 1.125 8 M CA -0.577 54.317 55.300 -0.678 0.000 1.031 8 M CB 1.831 33.608 32.600 -1.372 0.000 1.623 8 M HN 0.339 nan 8.290 nan 0.000 0.451 9 V N 3.200 123.008 119.914 -0.176 0.000 2.350 9 V HA 0.266 4.386 4.120 0.001 0.000 0.285 9 V C -0.207 176.162 176.094 0.459 0.000 1.014 9 V CA -0.882 61.495 62.300 0.129 0.000 0.831 9 V CB 0.421 32.336 31.823 0.153 0.000 1.000 9 V HN 0.896 nan 8.190 nan 0.000 0.433 10 H N 2.797 122.200 119.070 0.555 0.000 2.534 10 H HA 0.798 5.355 4.556 0.001 0.000 0.364 10 H C 0.515 175.999 175.328 0.261 0.000 1.328 10 H CA 0.096 56.392 56.048 0.413 0.000 1.415 10 H CB 0.773 30.696 29.762 0.268 0.000 1.573 10 H HN 0.624 nan 8.280 nan 0.000 0.601 11 G N -0.466 108.600 108.800 0.444 0.000 2.702 11 G HA2 0.401 4.362 3.960 0.001 0.000 0.254 11 G HA3 0.401 4.362 3.960 0.001 0.000 0.254 11 G C -0.332 174.713 174.900 0.243 0.000 1.380 11 G CA -1.200 44.038 45.100 0.229 0.000 1.042 11 G HN 0.726 nan 8.290 nan 0.000 0.557 12 I N 1.283 121.897 120.570 0.073 0.000 2.662 12 I HA 0.220 4.390 4.170 0.001 0.000 0.285 12 I C 1.524 177.662 176.117 0.036 0.000 1.161 12 I CA 1.530 62.851 61.300 0.035 0.000 1.415 12 I CB 0.365 38.349 38.000 -0.027 0.000 1.385 12 I HN 0.883 nan 8.210 nan 0.000 0.552 13 G N 4.247 113.066 108.800 0.032 0.000 2.155 13 G HA2 -0.197 3.764 3.960 0.001 0.000 0.257 13 G HA3 -0.197 3.764 3.960 0.001 0.000 0.257 13 G C 0.504 175.363 174.900 -0.068 0.000 0.983 13 G CA 0.024 45.121 45.100 -0.005 0.000 0.676 13 G HN 0.997 nan 8.290 nan 0.000 0.528 14 G N -0.905 107.818 108.800 -0.129 0.000 2.588 14 G HA2 0.883 4.844 3.960 0.001 0.000 0.281 14 G HA3 0.883 4.844 3.960 0.001 0.000 0.281 14 G C 0.035 174.506 174.900 -0.715 0.000 1.236 14 G CA 0.342 45.235 45.100 -0.345 0.000 0.969 14 G HN 1.694 nan 8.290 nan 0.000 0.504 15 A N -1.390 121.080 122.820 -0.582 0.000 2.609 15 A HA 0.642 4.963 4.320 0.001 0.000 0.291 15 A C 0.992 178.577 177.584 0.000 0.000 1.096 15 A CA 0.281 52.158 52.037 -0.267 0.000 0.684 15 A CB 0.872 19.936 19.000 0.107 0.000 1.282 15 A HN 0.708 nan 8.150 nan 0.000 0.412 16 S N -0.007 115.834 115.700 0.235 0.000 2.374 16 S HA -0.157 4.314 4.470 0.001 0.000 0.227 16 S C 1.403 176.214 174.600 0.351 0.000 1.037 16 S CA 2.396 60.797 58.200 0.335 0.000 1.024 16 S CB -0.622 62.724 63.200 0.244 0.000 0.861 16 S HN 1.152 nan 8.310 nan 0.000 0.456 17 F N 2.135 122.126 119.950 0.069 0.000 2.771 17 F HA 0.258 4.786 4.527 0.001 0.000 0.299 17 F C 1.203 177.017 175.800 0.023 0.000 1.177 17 F CA -0.333 57.703 58.000 0.061 0.000 1.450 17 F CB -1.118 37.904 39.000 0.037 0.000 1.114 17 F HN -0.018 nan 8.300 nan 0.000 0.587 18 N N 0.849 119.323 118.700 -0.378 0.000 2.289 18 N HA -0.152 4.589 4.740 0.001 0.000 0.184 18 N C 0.883 176.056 175.510 -0.562 0.000 1.016 18 N CA 1.113 53.810 53.050 -0.588 0.000 0.872 18 N CB -0.554 37.489 38.487 -0.740 0.000 0.973 18 N HN 0.398 nan 8.380 nan 0.000 0.433 19 F N 0.240 120.136 119.950 -0.091 0.000 2.732 19 F HA 0.353 4.881 4.527 0.001 0.000 0.303 19 F C 1.861 177.656 175.800 -0.009 0.000 1.110 19 F CA -0.487 57.463 58.000 -0.083 0.000 1.355 19 F CB -0.393 38.578 39.000 -0.048 0.000 1.081 19 F HN -0.064 nan 8.300 nan 0.000 0.565 20 A N 0.548 123.476 122.820 0.179 0.000 1.908 20 A HA -0.122 4.199 4.320 0.001 0.000 0.218 20 A C 2.609 180.289 177.584 0.161 0.000 1.181 20 A CA 2.012 54.160 52.037 0.185 0.000 0.627 20 A CB -1.326 17.803 19.000 0.214 0.000 0.818 20 A HN 0.424 nan 8.150 nan 0.000 0.445 21 G N -0.197 108.713 108.800 0.184 0.000 2.404 21 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 21 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 21 G C 1.529 176.498 174.900 0.115 0.000 1.174 21 G CA 1.046 46.251 45.100 0.176 0.000 0.780 21 G HN 0.474 nan 8.290 nan 0.000 0.537 22 I N 0.322 120.932 120.570 0.066 0.000 2.286 22 I HA -0.136 4.035 4.170 0.001 0.000 0.248 22 I C 2.810 178.973 176.117 0.077 0.000 1.115 22 I CA 1.061 62.401 61.300 0.066 0.000 1.392 22 I CB -0.105 37.936 38.000 0.069 0.000 1.065 22 I HN 0.103 nan 8.210 nan 0.000 0.418 23 K N 0.085 120.530 120.400 0.074 0.000 2.026 23 K HA -0.174 4.147 4.320 0.001 0.000 0.208 23 K C 2.376 178.998 176.600 0.037 0.000 1.048 23 K CA 1.684 57.987 56.287 0.026 0.000 0.929 23 K CB -0.303 32.224 32.500 0.045 0.000 0.713 23 K HN 0.161 nan 8.250 nan 0.000 0.439 24 S N 0.397 116.143 115.700 0.076 0.000 2.370 24 S HA -0.211 4.260 4.470 0.001 0.000 0.226 24 S C 1.944 176.587 174.600 0.071 0.000 1.033 24 S CA 1.199 59.443 58.200 0.073 0.000 1.011 24 S CB -0.344 62.910 63.200 0.091 0.000 0.852 24 S HN 0.396 nan 8.310 nan 0.000 0.457 25 Y N 1.904 122.198 120.300 -0.009 0.000 2.114 25 Y HA -0.037 4.514 4.550 0.001 0.000 0.284 25 Y C 1.941 177.821 175.900 -0.032 0.000 1.143 25 Y CA 1.794 59.880 58.100 -0.022 0.000 1.135 25 Y CB -0.611 37.819 38.460 -0.051 0.000 0.980 25 Y HN 0.242 nan 8.280 nan 0.000 0.499 26 L N -0.894 120.195 121.223 -0.224 0.000 2.079 26 L HA -0.238 4.103 4.340 0.001 0.000 0.210 26 L C 2.373 179.213 176.870 -0.051 0.000 1.081 26 L CA 1.206 55.833 54.840 -0.354 0.000 0.752 26 L CB -0.771 40.988 42.059 -0.501 0.000 0.896 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 V N -0.169 119.735 119.914 -0.017 0.000 2.343 27 V HA -0.270 3.851 4.120 0.001 0.000 0.247 27 V C 2.659 178.763 176.094 0.017 0.000 1.051 27 V CA 2.012 64.342 62.300 0.050 0.000 1.036 27 V CB -0.542 31.300 31.823 0.031 0.000 0.654 27 V HN 0.655 nan 8.190 nan 0.000 0.451 28 S N -0.549 115.115 115.700 -0.060 0.000 2.474 28 S HA -0.172 4.298 4.470 0.001 0.000 0.235 28 S C 1.636 176.187 174.600 -0.082 0.000 0.997 28 S CA 0.849 59.009 58.200 -0.067 0.000 0.949 28 S CB -0.232 62.923 63.200 -0.076 0.000 0.766 28 S HN 0.596 nan 8.310 nan 0.000 0.517 29 Q N 0.353 120.089 119.800 -0.107 0.000 2.280 29 Q HA 0.339 4.680 4.340 0.001 0.000 0.201 29 Q C 1.342 177.445 176.000 0.173 0.000 0.890 29 Q CA 0.657 56.463 55.803 0.006 0.000 0.947 29 Q CB 0.542 29.238 28.738 -0.071 0.000 1.081 29 Q HN 0.781 nan 8.270 nan 0.000 0.502 30 G N -0.766 108.126 108.800 0.153 0.000 2.211 30 G HA2 -0.161 3.800 3.960 0.001 0.000 0.201 30 G HA3 -0.161 3.800 3.960 0.001 0.000 0.201 30 G C -0.255 174.712 174.900 0.112 0.000 0.997 30 G CA -0.631 44.520 45.100 0.087 0.000 0.652 30 G HN 0.186 nan 8.290 nan 0.000 0.500 31 W N 1.807 123.120 121.300 0.021 0.000 2.218 31 W HA 0.586 5.247 4.660 0.001 0.000 0.326 31 W C 0.369 176.889 176.519 0.001 0.000 1.276 31 W CA 0.120 57.482 57.345 0.028 0.000 1.210 31 W CB 1.214 30.602 29.460 -0.120 0.000 1.143 31 W HN 0.095 nan 8.180 nan 0.000 0.563 32 S N 2.390 118.198 115.700 0.180 0.000 2.505 32 S HA 0.014 4.484 4.470 0.001 0.000 0.276 32 S C 1.162 175.796 174.600 0.056 0.000 1.274 32 S CA -0.571 57.678 58.200 0.083 0.000 1.053 32 S CB 1.408 64.633 63.200 0.042 0.000 0.919 32 S HN 0.406 nan 8.310 nan 0.000 0.490 33 R N 3.183 123.699 120.500 0.027 0.000 2.105 33 R HA -0.145 4.196 4.340 0.001 0.000 0.239 33 R C 1.206 177.462 176.300 -0.073 0.000 1.135 33 R CA 2.158 58.252 56.100 -0.011 0.000 0.967 33 R CB -0.512 29.788 30.300 0.001 0.000 0.861 33 R HN 0.763 nan 8.270 nan 0.000 0.442 34 D N -0.613 119.750 120.400 -0.061 0.000 2.352 34 D HA -0.073 4.568 4.640 0.001 0.000 0.232 34 D C 0.087 176.258 176.300 -0.215 0.000 1.055 34 D CA 0.340 54.284 54.000 -0.094 0.000 0.891 34 D CB 0.145 40.939 40.800 -0.010 0.000 0.897 34 D HN 0.154 nan 8.370 nan 0.000 0.529 35 K N 0.446 120.699 120.400 -0.244 0.000 2.478 35 K HA 0.297 4.618 4.320 0.001 0.000 0.205 35 K C 0.060 176.381 176.600 -0.464 0.000 1.033 35 K CA -0.229 55.887 56.287 -0.285 0.000 1.091 35 K CB 1.392 33.899 32.500 0.013 0.000 0.844 35 K HN 0.215 nan 8.250 nan 0.000 0.507 36 L N 1.290 122.149 121.223 -0.607 0.000 2.325 36 L HA 0.452 4.793 4.340 0.001 0.000 0.281 36 L C -1.031 175.517 176.870 -0.536 0.000 1.004 36 L CA -1.052 53.544 54.840 -0.407 0.000 0.823 36 L CB 0.832 42.773 42.059 -0.196 0.000 1.236 36 L HN -0.032 nan 8.230 nan 0.000 0.415 37 Y N 1.450 121.768 120.300 0.030 0.000 2.425 37 Y HA 0.680 5.231 4.550 0.001 0.000 0.344 37 Y C 0.118 175.993 175.900 -0.040 0.000 0.969 37 Y CA -0.960 57.185 58.100 0.074 0.000 1.052 37 Y CB 2.173 40.795 38.460 0.271 0.000 1.215 37 Y HN 0.549 nan 8.280 nan 0.000 0.451 38 A N 2.662 125.517 122.820 0.059 0.000 2.267 38 A HA 0.577 4.898 4.320 0.001 0.000 0.315 38 A C -0.783 176.619 177.584 -0.303 0.000 1.297 38 A CA -0.774 51.209 52.037 -0.089 0.000 0.865 38 A CB 0.561 19.599 19.000 0.064 0.000 1.165 38 A HN 0.678 nan 8.150 nan 0.000 0.513 39 V N 3.180 122.757 119.914 -0.560 0.000 2.740 39 V HA 0.148 4.269 4.120 0.001 0.000 0.303 39 V C -0.400 175.195 176.094 -0.831 0.000 1.054 39 V CA -0.017 61.652 62.300 -1.052 0.000 1.106 39 V CB 0.755 31.919 31.823 -1.097 0.000 0.957 39 V HN 0.841 nan 8.190 nan 0.000 0.486 40 D N 5.967 125.926 120.400 -0.735 0.000 2.198 40 D HA 0.379 5.020 4.640 0.001 0.000 0.245 40 D C -0.831 175.204 176.300 -0.442 0.000 1.079 40 D CA 0.231 53.997 54.000 -0.390 0.000 0.854 40 D CB 1.485 42.181 40.800 -0.174 0.000 1.148 40 D HN 0.376 nan 8.370 nan 0.000 0.456 41 F N 1.237 121.177 119.950 -0.017 0.000 2.522 41 F HA 0.258 4.786 4.527 0.001 0.000 0.324 41 F C 1.242 177.066 175.800 0.040 0.000 1.077 41 F CA -1.170 56.777 58.000 -0.089 0.000 0.944 41 F CB 1.182 40.059 39.000 -0.205 0.000 1.175 41 F HN 0.470 nan 8.300 nan 0.000 0.468 42 W N -0.293 121.142 121.300 0.225 0.000 2.704 42 W HA 0.118 4.779 4.660 0.002 0.000 0.266 42 W C -0.131 176.453 176.519 0.108 0.000 1.266 42 W CA 0.198 57.620 57.345 0.129 0.000 1.377 42 W CB -0.176 29.333 29.460 0.082 0.000 1.082 42 W HN 0.383 nan 8.180 nan 0.000 0.608 43 D N 2.793 122.959 120.400 -0.391 0.000 2.374 43 D HA 0.054 4.695 4.640 0.001 0.000 0.240 43 D C 1.228 177.446 176.300 -0.136 0.000 1.229 43 D CA 0.164 53.933 54.000 -0.385 0.000 0.895 43 D CB 1.108 41.366 40.800 -0.903 0.000 1.046 43 D HN -0.250 nan 8.370 nan 0.000 0.498 44 K N 1.643 122.060 120.400 0.028 0.000 2.360 44 K HA -0.079 4.242 4.320 0.001 0.000 0.201 44 K C 1.690 178.289 176.600 -0.001 0.000 1.046 44 K CA 0.883 57.202 56.287 0.053 0.000 0.945 44 K CB -0.517 32.029 32.500 0.077 0.000 0.750 44 K HN 0.547 nan 8.250 nan 0.000 0.464 45 T N -2.801 111.722 114.554 -0.051 0.000 3.081 45 T HA 0.137 4.488 4.350 0.001 0.000 0.255 45 T C 1.341 175.963 174.700 -0.130 0.000 1.113 45 T CA 0.702 62.760 62.100 -0.069 0.000 1.082 45 T CB -0.035 68.800 68.868 -0.055 0.000 0.939 45 T HN 0.301 nan 8.240 nan 0.000 0.506 46 G N 2.258 110.928 108.800 -0.217 0.000 2.160 46 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 46 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 46 G C 0.236 174.930 174.900 -0.343 0.000 1.008 46 G CA 0.465 45.367 45.100 -0.328 0.000 0.724 46 G HN 1.241 nan 8.290 nan 0.000 0.514 47 T N -1.840 112.533 114.554 -0.302 0.000 2.932 47 T HA 0.277 4.628 4.350 0.001 0.000 0.312 47 T C 1.512 175.995 174.700 -0.363 0.000 1.071 47 T CA 0.376 62.319 62.100 -0.261 0.000 1.128 47 T CB 0.991 69.761 68.868 -0.164 0.000 0.984 47 T HN 0.089 nan 8.240 nan 0.000 0.549 48 N N 0.877 119.341 118.700 -0.394 0.000 2.120 48 N HA -0.120 4.621 4.740 0.001 0.000 0.188 48 N C 1.359 176.422 175.510 -0.745 0.000 1.024 48 N CA 1.342 53.977 53.050 -0.691 0.000 0.852 48 N CB -0.769 37.135 38.487 -0.972 0.000 1.003 48 N HN 0.837 nan 8.380 nan 0.000 0.424 49 Y N 1.617 121.589 120.300 -0.547 0.000 2.165 49 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 49 Y C 1.829 177.640 175.900 -0.148 0.000 1.155 49 Y CA 1.501 59.449 58.100 -0.254 0.000 1.164 49 Y CB 0.026 38.424 38.460 -0.103 0.000 0.978 49 Y HN 0.082 nan 8.280 nan 0.000 0.513 50 N N -0.048 118.516 118.700 -0.227 0.000 2.290 50 N HA -0.110 4.631 4.740 0.001 0.000 0.179 50 N C 1.191 176.414 175.510 -0.477 0.000 1.016 50 N CA 1.096 53.926 53.050 -0.368 0.000 0.871 50 N CB -0.421 37.701 38.487 -0.608 0.000 0.987 50 N HN 0.373 nan 8.380 nan 0.000 0.431 51 N N 0.514 118.892 118.700 -0.536 0.000 2.333 51 N HA 0.013 4.754 4.740 0.001 0.000 0.178 51 N C 1.778 177.171 175.510 -0.195 0.000 1.018 51 N CA 0.764 53.472 53.050 -0.570 0.000 0.882 51 N CB -0.586 37.258 38.487 -1.072 0.000 0.984 51 N HN 0.228 nan 8.380 nan 0.000 0.434 52 G N 1.891 110.611 108.800 -0.133 0.000 2.491 52 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 52 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 52 G C -0.740 174.255 174.900 0.158 0.000 1.180 52 G CA 0.739 45.936 45.100 0.161 0.000 0.774 52 G HN 0.331 nan 8.290 nan 0.000 0.562 53 P HA -0.022 nan 4.420 nan 0.000 0.216 53 P C 2.097 179.461 177.300 0.107 0.000 1.150 53 P CA 0.723 63.885 63.100 0.104 0.000 0.837 53 P CB -0.045 31.692 31.700 0.061 0.000 0.786 54 V N -0.548 119.443 119.914 0.128 0.000 2.358 54 V HA -0.195 3.925 4.120 0.001 0.000 0.246 54 V C 2.330 178.491 176.094 0.111 0.000 1.047 54 V CA 1.452 63.850 62.300 0.164 0.000 1.035 54 V CB -1.167 30.805 31.823 0.248 0.000 0.658 54 V HN 0.064 nan 8.190 nan 0.000 0.452 55 L N 0.180 121.478 121.223 0.125 0.000 2.046 55 L HA -0.113 4.228 4.340 0.001 0.000 0.208 55 L C 2.635 179.333 176.870 -0.288 0.000 1.077 55 L CA 2.374 57.186 54.840 -0.047 0.000 0.747 55 L CB -0.822 41.209 42.059 -0.047 0.000 0.896 55 L HN 0.345 nan 8.230 nan 0.000 0.432 56 S N -0.549 114.991 115.700 -0.267 0.000 2.353 56 S HA -0.233 4.238 4.470 0.001 0.000 0.222 56 S C 2.222 176.812 174.600 -0.017 0.000 1.035 56 S CA 1.489 59.595 58.200 -0.156 0.000 1.025 56 S CB -0.256 63.050 63.200 0.177 0.000 0.902 56 S HN 0.550 nan 8.310 nan 0.000 0.440 57 R N -0.869 119.651 120.500 0.034 0.000 2.096 57 R HA -0.050 4.291 4.340 0.001 0.000 0.235 57 R C 2.143 178.461 176.300 0.030 0.000 1.127 57 R CA 1.686 57.815 56.100 0.047 0.000 0.968 57 R CB -0.557 29.789 30.300 0.077 0.000 0.861 57 R HN 0.540 nan 8.270 nan 0.000 0.440 58 F N 1.015 120.899 119.950 -0.111 0.000 2.113 58 F HA -0.167 4.361 4.527 0.001 0.000 0.297 58 F C 2.043 177.751 175.800 -0.153 0.000 1.103 58 F CA 1.158 59.072 58.000 -0.145 0.000 1.248 58 F CB -0.367 38.518 39.000 -0.192 0.000 0.999 58 F HN -0.292 nan 8.300 nan 0.000 0.475 59 V N 0.428 120.193 119.914 -0.249 0.000 2.392 59 V HA -0.300 3.821 4.120 0.001 0.000 0.249 59 V C 2.527 178.482 176.094 -0.231 0.000 1.059 59 V CA 1.963 64.096 62.300 -0.278 0.000 1.051 59 V CB -0.726 31.043 31.823 -0.091 0.000 0.658 59 V HN 0.355 nan 8.190 nan 0.000 0.455 60 Q N -0.076 119.645 119.800 -0.131 0.000 2.096 60 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 60 Q C 2.367 178.269 176.000 -0.163 0.000 0.982 60 Q CA 1.417 57.167 55.803 -0.089 0.000 0.850 60 Q CB -0.266 28.455 28.738 -0.028 0.000 0.901 60 Q HN 0.493 nan 8.270 nan 0.000 0.422 61 K N -0.129 120.127 120.400 -0.241 0.000 2.097 61 K HA -0.044 4.276 4.320 0.001 0.000 0.205 61 K C 2.170 178.542 176.600 -0.379 0.000 1.050 61 K CA 0.578 56.703 56.287 -0.270 0.000 0.938 61 K CB -0.509 31.835 32.500 -0.259 0.000 0.718 61 K HN 0.084 nan 8.250 nan 0.000 0.442 62 V N 1.902 121.467 119.914 -0.581 0.000 2.343 62 V HA -0.213 3.908 4.120 0.001 0.000 0.247 62 V C 2.411 178.328 176.094 -0.295 0.000 1.051 62 V CA 1.412 63.360 62.300 -0.586 0.000 1.036 62 V CB -0.435 30.971 31.823 -0.695 0.000 0.654 62 V HN 0.182 nan 8.190 nan 0.000 0.451 63 L N -0.360 120.737 121.223 -0.210 0.000 2.056 63 L HA -0.155 4.186 4.340 0.001 0.000 0.207 63 L C 2.407 179.221 176.870 -0.093 0.000 1.078 63 L CA 1.527 56.301 54.840 -0.111 0.000 0.749 63 L CB -0.825 41.192 42.059 -0.071 0.000 0.901 63 L HN 0.318 nan 8.230 nan 0.000 0.433 64 D N -0.052 120.284 120.400 -0.106 0.000 2.097 64 D HA -0.168 4.473 4.640 0.001 0.000 0.195 64 D C 2.195 178.450 176.300 -0.074 0.000 0.989 64 D CA 1.139 55.092 54.000 -0.078 0.000 0.827 64 D CB -0.076 40.678 40.800 -0.077 0.000 0.966 64 D HN 0.286 nan 8.370 nan 0.000 0.456 65 E N -0.193 119.945 120.200 -0.104 0.000 2.158 65 E HA -0.052 4.299 4.350 0.001 0.000 0.191 65 E C 2.180 178.750 176.600 -0.050 0.000 0.982 65 E CA 1.037 57.389 56.400 -0.080 0.000 0.823 65 E CB -0.274 29.361 29.700 -0.109 0.000 0.766 65 E HN 0.466 nan 8.360 nan 0.000 0.468 66 T N -3.342 111.178 114.554 -0.056 0.000 3.051 66 T HA 0.248 4.598 4.350 0.001 0.000 0.255 66 T C 1.638 176.335 174.700 -0.006 0.000 1.085 66 T CA 0.883 62.979 62.100 -0.007 0.000 1.109 66 T CB 0.368 69.248 68.868 0.020 0.000 0.921 66 T HN 0.218 nan 8.240 nan 0.000 0.488 67 G N 1.557 110.344 108.800 -0.022 0.000 2.179 67 G HA2 -0.070 3.891 3.960 0.001 0.000 0.260 67 G HA3 -0.070 3.891 3.960 0.001 0.000 0.260 67 G C 0.371 175.265 174.900 -0.010 0.000 0.977 67 G CA 0.042 45.132 45.100 -0.016 0.000 0.641 67 G HN 1.186 nan 8.290 nan 0.000 0.533 68 A N -0.223 122.593 122.820 -0.006 0.000 2.406 68 A HA 0.654 4.975 4.320 0.001 0.000 0.243 68 A C 1.292 178.874 177.584 -0.004 0.000 1.082 68 A CA 1.154 53.193 52.037 0.003 0.000 0.786 68 A CB 0.313 19.325 19.000 0.019 0.000 1.029 68 A HN 0.382 nan 8.150 nan 0.000 0.495 69 K N 0.006 120.407 120.400 0.002 0.000 2.262 69 K HA 0.070 4.391 4.320 0.001 0.000 0.200 69 K C 0.055 176.658 176.600 0.004 0.000 1.049 69 K CA 0.991 57.278 56.287 -0.000 0.000 0.979 69 K CB 0.101 32.601 32.500 0.000 0.000 0.773 69 K HN 0.633 nan 8.250 nan 0.000 0.474 70 K N 0.327 120.735 120.400 0.013 0.000 2.533 70 K HA 0.296 4.617 4.320 0.001 0.000 0.272 70 K C -1.145 175.475 176.600 0.035 0.000 0.985 70 K CA -0.773 55.526 56.287 0.021 0.000 0.876 70 K CB 2.709 35.219 32.500 0.017 0.000 1.452 70 K HN -0.150 nan 8.250 nan 0.000 0.439 71 V N -2.071 117.870 119.914 0.045 0.000 2.994 71 V HA 0.615 4.735 4.120 0.001 0.000 0.318 71 V C -0.857 175.275 176.094 0.063 0.000 1.085 71 V CA -0.713 61.624 62.300 0.062 0.000 0.998 71 V CB 1.877 33.735 31.823 0.058 0.000 1.063 71 V HN 0.595 nan 8.190 nan 0.000 0.447 72 D N 1.090 121.534 120.400 0.075 0.000 2.228 72 D HA 0.716 5.356 4.640 0.001 0.000 0.247 72 D C -0.706 175.617 176.300 0.038 0.000 0.995 72 D CA -0.070 53.961 54.000 0.051 0.000 0.903 72 D CB 2.236 43.080 40.800 0.072 0.000 1.205 72 D HN 0.645 nan 8.370 nan 0.000 0.459 73 I N 0.861 121.440 120.570 0.015 0.000 2.533 73 I HA 0.303 4.473 4.170 0.001 0.000 0.290 73 I C -0.810 175.299 176.117 -0.015 0.000 1.056 73 I CA -0.966 60.341 61.300 0.012 0.000 1.057 73 I CB 2.329 40.366 38.000 0.061 0.000 1.240 73 I HN -0.100 nan 8.210 nan 0.000 0.423 74 V N 5.155 125.031 119.914 -0.064 0.000 2.409 74 V HA 0.773 4.894 4.120 0.001 0.000 0.291 74 V C -0.057 176.037 176.094 -0.001 0.000 1.020 74 V CA -0.384 61.885 62.300 -0.053 0.000 0.848 74 V CB 1.462 33.204 31.823 -0.135 0.000 0.990 74 V HN 0.826 nan 8.190 nan 0.000 0.430 75 A N 3.471 126.365 122.820 0.124 0.000 2.401 75 A HA 0.841 5.162 4.320 0.001 0.000 0.310 75 A C -1.329 176.430 177.584 0.291 0.000 1.075 75 A CA -0.565 51.605 52.037 0.223 0.000 0.746 75 A CB 1.546 20.645 19.000 0.165 0.000 1.277 75 A HN 0.981 nan 8.150 nan 0.000 0.425 76 H N 1.050 120.251 119.070 0.218 0.000 2.538 76 H HA 0.663 5.220 4.556 0.001 0.000 0.353 76 H C 0.780 176.166 175.328 0.097 0.000 1.109 76 H CA 0.888 56.989 56.048 0.088 0.000 1.192 76 H CB 1.615 31.357 29.762 -0.034 0.000 1.555 76 H HN 1.151 nan 8.280 nan 0.000 0.518 77 S N 2.615 118.085 115.700 -0.384 0.000 4.054 77 S HA -0.380 4.091 4.470 0.001 0.000 0.618 77 S C 1.611 176.164 174.600 -0.078 0.000 2.026 77 S CA 1.862 59.935 58.200 -0.211 0.000 4.205 77 S CB -1.127 61.931 63.200 -0.236 0.000 0.233 77 S HN 0.871 nan 8.310 nan 0.000 0.612 78 M N 2.373 121.930 119.600 -0.072 0.000 2.346 78 M HA 0.089 4.569 4.480 0.001 0.000 0.263 78 M C 1.813 178.086 176.300 -0.046 0.000 1.064 78 M CA 2.502 57.758 55.300 -0.072 0.000 1.083 78 M CB -1.188 31.353 32.600 -0.098 0.000 1.399 78 M HN 0.598 nan 8.290 nan 0.000 0.435 79 G N -1.018 107.793 108.800 0.018 0.000 2.450 79 G HA2 -0.163 3.798 3.960 0.001 0.000 0.220 79 G HA3 -0.163 3.798 3.960 0.001 0.000 0.220 79 G C 1.498 176.447 174.900 0.082 0.000 1.130 79 G CA 0.753 45.897 45.100 0.074 0.000 0.760 79 G HN 0.619 nan 8.290 nan 0.000 0.557 80 G N 1.047 109.890 108.800 0.072 0.000 2.418 80 G HA2 0.059 4.020 3.960 0.001 0.000 0.217 80 G HA3 0.059 4.020 3.960 0.001 0.000 0.217 80 G C 2.046 176.993 174.900 0.078 0.000 1.158 80 G CA 1.469 46.621 45.100 0.087 0.000 0.771 80 G HN 0.611 nan 8.290 nan 0.000 0.545 81 A N 1.436 124.274 122.820 0.031 0.000 1.877 81 A HA -0.107 4.214 4.320 0.001 0.000 0.216 81 A C 2.298 179.918 177.584 0.061 0.000 1.186 81 A CA 1.947 54.000 52.037 0.028 0.000 0.620 81 A CB -0.496 18.485 19.000 -0.031 0.000 0.822 81 A HN 0.346 nan 8.150 nan 0.000 0.443 82 N N -0.078 118.626 118.700 0.007 0.000 2.104 82 N HA -0.115 4.626 4.740 0.001 0.000 0.190 82 N C 1.737 177.359 175.510 0.185 0.000 1.024 82 N CA 1.977 55.035 53.050 0.013 0.000 0.853 82 N CB -1.002 37.415 38.487 -0.117 0.000 1.008 82 N HN 0.500 nan 8.380 nan 0.000 0.424 83 T N 1.838 116.503 114.554 0.186 0.000 2.708 83 T HA -0.005 4.346 4.350 0.001 0.000 0.266 83 T C 2.138 177.013 174.700 0.292 0.000 1.037 83 T CA 0.701 62.959 62.100 0.263 0.000 1.146 83 T CB -0.276 68.719 68.868 0.213 0.000 0.865 83 T HN 0.133 nan 8.240 nan 0.000 0.435 84 L N -0.417 120.945 121.223 0.232 0.000 2.141 84 L HA -0.055 4.286 4.340 0.001 0.000 0.209 84 L C 2.319 179.308 176.870 0.200 0.000 1.094 84 L CA 1.245 56.205 54.840 0.201 0.000 0.763 84 L CB -0.487 41.658 42.059 0.143 0.000 0.908 84 L HN 0.299 nan 8.230 nan 0.000 0.437 85 Y N -0.639 119.722 120.300 0.102 0.000 2.200 85 Y HA -0.349 4.202 4.550 0.001 0.000 0.290 85 Y C 2.647 178.628 175.900 0.135 0.000 1.137 85 Y CA 1.613 59.768 58.100 0.091 0.000 1.163 85 Y CB -0.315 38.188 38.460 0.071 0.000 0.988 85 Y HN 0.177 nan 8.280 nan 0.000 0.518 86 Y N 0.543 120.965 120.300 0.203 0.000 2.165 86 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 86 Y C 1.989 177.905 175.900 0.026 0.000 1.155 86 Y CA 1.885 60.050 58.100 0.110 0.000 1.164 86 Y CB -0.750 37.798 38.460 0.147 0.000 0.978 86 Y HN 0.204 nan 8.280 nan 0.000 0.513 87 I N 0.116 120.611 120.570 -0.124 0.000 2.286 87 I HA -0.239 3.931 4.170 0.001 0.000 0.245 87 I C 2.615 178.646 176.117 -0.144 0.000 1.104 87 I CA 1.616 62.787 61.300 -0.216 0.000 1.397 87 I CB -0.401 37.586 38.000 -0.022 0.000 1.072 87 I HN 0.144 nan 8.210 nan 0.000 0.417 88 K N 1.278 121.626 120.400 -0.086 0.000 2.007 88 K HA -0.105 4.215 4.320 0.001 0.000 0.206 88 K C 1.489 177.991 176.600 -0.164 0.000 1.047 88 K CA 1.889 58.118 56.287 -0.097 0.000 0.937 88 K CB 0.035 32.502 32.500 -0.056 0.000 0.718 88 K HN 0.281 nan 8.250 nan 0.000 0.438 89 N N -0.377 118.147 118.700 -0.295 0.000 2.325 89 N HA 0.141 4.881 4.740 0.001 0.000 0.182 89 N C 0.371 175.716 175.510 -0.274 0.000 1.088 89 N CA 0.023 52.859 53.050 -0.357 0.000 0.879 89 N CB 0.520 38.604 38.487 -0.671 0.000 0.983 89 N HN 0.041 nan 8.380 nan 0.000 0.471 90 L N -0.221 120.868 121.223 -0.223 0.000 2.798 90 L HA 0.297 4.637 4.340 0.001 0.000 0.230 90 L C 0.363 177.163 176.870 -0.117 0.000 1.868 90 L CA -0.642 54.145 54.840 -0.088 0.000 2.126 90 L CB 0.203 42.319 42.059 0.095 0.000 2.569 90 L HN 0.097 nan 8.230 nan 0.000 0.592 91 D N -0.492 119.862 120.400 -0.077 0.000 2.427 91 D HA 0.032 4.673 4.640 0.001 0.000 0.224 91 D C 1.158 177.266 176.300 -0.320 0.000 1.157 91 D CA 0.198 54.128 54.000 -0.117 0.000 0.828 91 D CB 0.322 41.130 40.800 0.015 0.000 0.974 91 D HN 0.575 nan 8.370 nan 0.000 0.498 92 G N 0.649 108.938 108.800 -0.852 0.000 2.650 92 G HA2 -0.027 3.934 3.960 0.001 0.000 0.214 92 G HA3 -0.027 3.934 3.960 0.001 0.000 0.214 92 G C 1.527 176.147 174.900 -0.467 0.000 1.136 92 G CA 0.328 44.700 45.100 -1.213 0.000 0.789 92 G HN 0.385 nan 8.290 nan 0.000 0.536 93 G N 1.647 110.267 108.800 -0.300 0.000 2.485 93 G HA2 -0.270 3.691 3.960 0.001 0.000 0.221 93 G HA3 -0.270 3.691 3.960 0.001 0.000 0.221 93 G C 1.352 176.195 174.900 -0.095 0.000 1.115 93 G CA 1.312 46.322 45.100 -0.150 0.000 0.751 93 G HN 0.636 nan 8.290 nan 0.000 0.567 94 N N -1.115 117.531 118.700 -0.090 0.000 2.238 94 N HA 0.154 4.894 4.740 0.001 0.000 0.235 94 N C 0.844 176.334 175.510 -0.033 0.000 1.209 94 N CA -0.201 52.820 53.050 -0.049 0.000 0.879 94 N CB 0.364 38.830 38.487 -0.035 0.000 1.136 94 N HN 0.241 nan 8.380 nan 0.000 0.517 95 K N -0.312 120.065 120.400 -0.039 0.000 2.402 95 K HA 0.280 4.601 4.320 0.001 0.000 0.204 95 K C -0.494 176.126 176.600 0.033 0.000 1.056 95 K CA 0.018 56.312 56.287 0.012 0.000 1.069 95 K CB 1.735 34.274 32.500 0.065 0.000 0.888 95 K HN -0.054 nan 8.250 nan 0.000 0.546 96 V N 0.644 120.560 119.914 0.003 0.000 2.555 96 V HA 0.407 4.528 4.120 0.001 0.000 0.302 96 V C 0.305 176.380 176.094 -0.032 0.000 1.038 96 V CA -0.467 61.837 62.300 0.007 0.000 0.887 96 V CB 1.570 33.398 31.823 0.007 0.000 0.991 96 V HN 0.168 nan 8.190 nan 0.000 0.434 97 A N 3.784 126.589 122.820 -0.025 0.000 2.010 97 A HA 0.377 4.698 4.320 0.001 0.000 0.210 97 A C 0.697 178.235 177.584 -0.078 0.000 1.479 97 A CA 0.242 52.258 52.037 -0.034 0.000 0.748 97 A CB 0.128 19.130 19.000 0.004 0.000 1.125 97 A HN 0.687 nan 8.150 nan 0.000 0.522 98 N N -0.073 118.594 118.700 -0.056 0.000 2.342 98 N HA 0.524 5.264 4.740 0.001 0.000 0.293 98 N C -1.600 173.845 175.510 -0.109 0.000 1.026 98 N CA -0.083 52.919 53.050 -0.082 0.000 0.857 98 N CB 2.312 40.798 38.487 -0.001 0.000 1.256 98 N HN 0.043 nan 8.380 nan 0.000 0.484 99 V N 1.953 121.750 119.914 -0.196 0.000 2.540 99 V HA 0.471 4.592 4.120 0.001 0.000 0.302 99 V C -0.290 175.795 176.094 -0.015 0.000 1.035 99 V CA -0.718 61.502 62.300 -0.132 0.000 0.873 99 V CB 2.097 33.757 31.823 -0.270 0.000 0.992 99 V HN 0.325 nan 8.190 nan 0.000 0.428 100 V N 3.869 123.800 119.914 0.029 0.000 2.483 100 V HA 0.594 4.715 4.120 0.001 0.000 0.297 100 V C 0.092 176.237 176.094 0.085 0.000 1.027 100 V CA -0.473 61.860 62.300 0.054 0.000 0.855 100 V CB 2.192 34.022 31.823 0.011 0.000 0.995 100 V HN 1.004 nan 8.190 nan 0.000 0.424 101 T N 3.313 117.938 114.554 0.117 0.000 2.888 101 T HA 0.825 5.176 4.350 0.001 0.000 0.284 101 T C -0.758 174.010 174.700 0.115 0.000 1.017 101 T CA -0.713 61.463 62.100 0.128 0.000 1.022 101 T CB 1.533 70.486 68.868 0.140 0.000 1.013 101 T HN 0.378 nan 8.240 nan 0.000 0.465 102 L N 2.503 123.803 121.223 0.127 0.000 2.345 102 L HA 0.613 4.954 4.340 0.001 0.000 0.274 102 L C 1.180 178.117 176.870 0.112 0.000 0.999 102 L CA -0.952 53.957 54.840 0.116 0.000 0.849 102 L CB 1.145 43.277 42.059 0.121 0.000 1.220 102 L HN 1.168 nan 8.230 nan 0.000 0.422 103 G N 2.210 111.072 108.800 0.103 0.000 2.341 103 G HA2 -0.226 3.735 3.960 0.001 0.000 0.292 103 G HA3 -0.226 3.735 3.960 0.001 0.000 0.292 103 G C 0.552 175.495 174.900 0.071 0.000 1.021 103 G CA 0.197 45.363 45.100 0.110 0.000 0.905 103 G HN 0.932 nan 8.290 nan 0.000 0.508 104 G N -0.699 108.134 108.800 0.055 0.000 2.398 104 G HA2 0.613 4.574 3.960 0.001 0.000 0.246 104 G HA3 0.613 4.574 3.960 0.001 0.000 0.246 104 G C 0.758 175.637 174.900 -0.035 0.000 1.289 104 G CA 0.418 45.529 45.100 0.019 0.000 0.869 104 G HN 1.588 nan 8.290 nan 0.000 0.543 105 A N 3.010 125.796 122.820 -0.057 0.000 3.019 105 A HA 0.178 4.499 4.320 0.001 0.000 0.262 105 A C 1.688 179.233 177.584 -0.066 0.000 1.509 105 A CA -0.487 51.491 52.037 -0.097 0.000 1.159 105 A CB -0.457 18.478 19.000 -0.109 0.000 1.042 105 A HN 0.633 nan 8.150 nan 0.000 0.641 106 N N 1.296 119.968 118.700 -0.047 0.000 2.094 106 N HA -0.181 4.559 4.740 0.001 0.000 0.191 106 N C 1.431 176.929 175.510 -0.020 0.000 1.023 106 N CA 1.237 54.277 53.050 -0.017 0.000 0.857 106 N CB -0.223 38.258 38.487 -0.011 0.000 1.013 106 N HN 0.598 nan 8.380 nan 0.000 0.426 107 R N 0.718 121.192 120.500 -0.043 0.000 2.328 107 R HA 0.071 4.412 4.340 0.001 0.000 0.207 107 R C 1.794 178.091 176.300 -0.006 0.000 1.056 107 R CA 0.151 56.239 56.100 -0.019 0.000 1.016 107 R CB -0.297 29.999 30.300 -0.006 0.000 0.872 107 R HN 0.316 nan 8.270 nan 0.000 0.471 108 L N -0.197 121.015 121.223 -0.019 0.000 2.362 108 L HA -0.112 4.229 4.340 0.001 0.000 0.219 108 L C 1.559 178.441 176.870 0.020 0.000 1.134 108 L CA 1.065 55.897 54.840 -0.013 0.000 0.807 108 L CB -0.120 41.915 42.059 -0.040 0.000 0.927 108 L HN 0.156 nan 8.230 nan 0.000 0.447 109 T N -3.154 111.423 114.554 0.038 0.000 3.151 109 T HA 0.075 4.426 4.350 0.001 0.000 0.239 109 T C 0.651 175.384 174.700 0.055 0.000 0.979 109 T CA 0.532 62.683 62.100 0.085 0.000 1.194 109 T CB 0.718 69.663 68.868 0.129 0.000 0.982 109 T HN 0.182 nan 8.240 nan 0.000 0.428 110 T N -0.789 113.781 114.554 0.027 0.000 2.802 110 T HA 0.539 4.890 4.350 0.001 0.000 0.311 110 T C -0.145 174.542 174.700 -0.021 0.000 1.405 110 T CA -0.025 62.075 62.100 0.002 0.000 1.016 110 T CB 1.506 70.369 68.868 -0.008 0.000 1.352 110 T HN 0.148 nan 8.240 nan 0.000 0.498 111 G N 1.284 110.066 108.800 -0.029 0.000 3.277 111 G HA2 0.284 4.245 3.960 0.001 0.000 0.243 111 G HA3 0.284 4.245 3.960 0.001 0.000 0.243 111 G C 0.159 175.018 174.900 -0.068 0.000 1.107 111 G CA -0.080 44.997 45.100 -0.039 0.000 0.771 111 G HN 0.662 nan 8.290 nan 0.000 0.544 112 K N 0.644 120.991 120.400 -0.088 0.000 2.203 112 K HA 0.654 4.975 4.320 0.001 0.000 0.251 112 K C -0.430 176.024 176.600 -0.243 0.000 0.944 112 K CA -0.913 55.300 56.287 -0.123 0.000 0.829 112 K CB 1.751 34.203 32.500 -0.080 0.000 1.125 112 K HN -0.073 nan 8.250 nan 0.000 0.430 113 A N 5.741 128.364 122.820 -0.328 0.000 2.805 113 A HA 0.235 4.556 4.320 0.001 0.000 0.301 113 A C -0.035 177.324 177.584 -0.374 0.000 1.557 113 A CA -0.459 51.142 52.037 -0.726 0.000 1.254 113 A CB -0.819 17.862 19.000 -0.533 0.000 1.114 113 A HN 0.715 nan 8.150 nan 0.000 0.553 114 L N 4.126 125.202 121.223 -0.244 0.000 2.584 114 L HA 0.056 4.396 4.340 0.001 0.000 0.272 114 L C -0.785 176.198 176.870 0.187 0.000 1.195 114 L CA -1.063 53.788 54.840 0.019 0.000 0.920 114 L CB 0.516 42.604 42.059 0.048 0.000 1.173 114 L HN 0.526 nan 8.230 nan 0.000 0.489 115 P HA -0.062 nan 4.420 nan 0.000 0.221 115 P C 0.801 178.152 177.300 0.084 0.000 1.150 115 P CA 1.329 64.500 63.100 0.119 0.000 0.800 115 P CB 0.404 32.142 31.700 0.063 0.000 0.787 116 G N -0.578 108.254 108.800 0.054 0.000 2.582 116 G HA2 -0.138 3.823 3.960 0.001 0.000 0.222 116 G HA3 -0.138 3.823 3.960 0.001 0.000 0.222 116 G C 0.330 175.227 174.900 -0.006 0.000 1.311 116 G CA 0.217 45.324 45.100 0.012 0.000 0.915 116 G HN 0.287 nan 8.290 nan 0.000 0.528 117 T N -2.837 111.704 114.554 -0.022 0.000 3.132 117 T HA 0.400 4.750 4.350 0.001 0.000 0.274 117 T C 0.096 174.787 174.700 -0.016 0.000 1.011 117 T CA 0.970 63.057 62.100 -0.021 0.000 0.899 117 T CB 0.601 69.449 68.868 -0.033 0.000 1.089 117 T HN 0.647 nan 8.240 nan 0.000 0.543 118 D N 3.299 123.692 120.400 -0.012 0.000 2.428 118 D HA 0.247 4.887 4.640 0.001 0.000 0.221 118 D C -1.233 175.066 176.300 -0.002 0.000 1.123 118 D CA -2.341 51.654 54.000 -0.008 0.000 0.869 118 D CB 2.021 42.815 40.800 -0.009 0.000 1.032 118 D HN 0.056 nan 8.370 nan 0.000 0.506 119 P HA -0.092 nan 4.420 nan 0.000 0.225 119 P C 0.293 177.595 177.300 0.004 0.000 1.148 119 P CA 0.782 63.883 63.100 0.002 0.000 0.779 119 P CB 0.357 32.057 31.700 0.000 0.000 0.780 120 N N -0.914 117.787 118.700 0.002 0.000 2.336 120 N HA 0.033 4.773 4.740 0.001 0.000 0.189 120 N C 0.543 176.055 175.510 0.005 0.000 1.113 120 N CA -0.024 53.028 53.050 0.003 0.000 0.858 120 N CB 0.242 38.730 38.487 0.001 0.000 0.970 120 N HN 0.194 nan 8.380 nan 0.000 0.471 121 Q N 1.158 120.961 119.800 0.006 0.000 2.536 121 Q HA 0.121 4.462 4.340 0.001 0.000 0.231 121 Q C -1.689 174.317 176.000 0.009 0.000 0.811 121 Q CA -0.490 55.318 55.803 0.007 0.000 0.966 121 Q CB 0.906 29.646 28.738 0.003 0.000 1.512 121 Q HN -0.001 nan 8.270 nan 0.000 0.456 122 K N 3.292 123.704 120.400 0.019 0.000 2.237 122 K HA 0.347 4.668 4.320 0.001 0.000 0.270 122 K C 0.108 176.722 176.600 0.023 0.000 1.015 122 K CA -0.255 56.052 56.287 0.034 0.000 0.949 122 K CB 0.881 33.413 32.500 0.053 0.000 0.976 122 K HN 0.510 nan 8.250 nan 0.000 0.472 123 I N 3.672 124.256 120.570 0.023 0.000 2.618 123 I HA -0.024 4.147 4.170 0.001 0.000 0.284 123 I C 0.143 176.210 176.117 -0.085 0.000 1.146 123 I CA 0.061 61.310 61.300 -0.084 0.000 1.425 123 I CB 0.161 38.074 38.000 -0.144 0.000 1.383 123 I HN 0.264 nan 8.210 nan 0.000 0.562 124 L N 7.079 128.196 121.223 -0.177 0.000 2.309 124 L HA 0.462 4.802 4.340 0.001 0.000 0.282 124 L C -1.022 175.724 176.870 -0.207 0.000 1.036 124 L CA -0.691 54.115 54.840 -0.056 0.000 0.806 124 L CB 1.034 43.091 42.059 -0.004 0.000 1.220 124 L HN 0.412 nan 8.230 nan 0.000 0.429 125 Y N 0.202 120.528 120.300 0.043 0.000 2.485 125 Y HA 0.528 5.078 4.550 0.001 0.000 0.345 125 Y C 0.032 175.960 175.900 0.047 0.000 0.998 125 Y CA -0.830 57.299 58.100 0.047 0.000 1.059 125 Y CB 2.478 40.967 38.460 0.049 0.000 1.234 125 Y HN 0.347 nan 8.280 nan 0.000 0.461 126 T N 1.455 116.133 114.554 0.206 0.000 2.965 126 T HA 0.293 4.644 4.350 0.001 0.000 0.306 126 T C -0.926 173.861 174.700 0.145 0.000 0.991 126 T CA -0.820 61.360 62.100 0.133 0.000 1.001 126 T CB 1.068 69.979 68.868 0.071 0.000 0.984 126 T HN 0.496 nan 8.240 nan 0.000 0.446 127 S N 4.154 119.947 115.700 0.156 0.000 2.498 127 S HA 0.610 5.081 4.470 0.001 0.000 0.324 127 S C -0.195 174.504 174.600 0.165 0.000 1.071 127 S CA -0.720 57.598 58.200 0.197 0.000 1.113 127 S CB -0.209 63.138 63.200 0.244 0.000 0.976 127 S HN 0.574 nan 8.310 nan 0.000 0.462 128 I N 6.571 127.196 120.570 0.092 0.000 2.359 128 I HA 0.481 4.652 4.170 0.001 0.000 0.294 128 I C -0.790 175.348 176.117 0.034 0.000 0.987 128 I CA -0.888 60.372 61.300 -0.066 0.000 1.225 128 I CB 0.909 38.868 38.000 -0.069 0.000 1.366 128 I HN 0.691 nan 8.210 nan 0.000 0.466 129 Y N 2.793 123.067 120.300 -0.043 0.000 2.571 129 Y HA 0.689 5.240 4.550 0.002 0.000 0.341 129 Y C -0.637 175.213 175.900 -0.084 0.000 1.076 129 Y CA -1.286 56.786 58.100 -0.046 0.000 1.029 129 Y CB 1.320 39.760 38.460 -0.034 0.000 1.308 129 Y HN 0.395 nan 8.280 nan 0.000 0.461 130 S N 0.377 116.125 115.700 0.080 0.000 2.472 130 S HA 0.376 4.847 4.470 0.001 0.000 0.303 130 S C 0.771 175.397 174.600 0.043 0.000 1.099 130 S CA -0.072 58.115 58.200 -0.023 0.000 1.077 130 S CB 1.129 64.320 63.200 -0.016 0.000 1.031 130 S HN 1.065 nan 8.310 nan 0.000 0.487 131 S N 3.661 119.353 115.700 -0.014 0.000 2.474 131 S HA -0.005 4.466 4.470 0.001 0.000 0.235 131 S C 1.519 176.175 174.600 0.094 0.000 0.997 131 S CA 0.711 58.964 58.200 0.088 0.000 0.949 131 S CB -0.393 62.931 63.200 0.207 0.000 0.766 131 S HN 0.915 nan 8.310 nan 0.000 0.517 132 A N 0.887 123.754 122.820 0.077 0.000 2.251 132 A HA 0.211 4.532 4.320 0.001 0.000 0.209 132 A C 0.758 178.381 177.584 0.065 0.000 1.187 132 A CA 0.059 52.139 52.037 0.071 0.000 0.823 132 A CB -0.247 18.793 19.000 0.067 0.000 0.846 132 A HN 0.441 nan 8.150 nan 0.000 0.486 133 D N 0.579 121.023 120.400 0.073 0.000 2.336 133 D HA 0.206 4.847 4.640 0.001 0.000 0.249 133 D C 0.977 177.305 176.300 0.046 0.000 1.213 133 D CA -0.130 53.924 54.000 0.090 0.000 0.870 133 D CB 0.525 41.404 40.800 0.131 0.000 1.076 133 D HN 0.142 nan 8.370 nan 0.000 0.483 134 M N 3.546 123.163 119.600 0.027 0.000 2.435 134 M HA -0.028 4.453 4.480 0.001 0.000 0.265 134 M C 1.637 177.900 176.300 -0.062 0.000 1.104 134 M CA 0.214 55.510 55.300 -0.007 0.000 1.140 134 M CB -0.414 32.187 32.600 0.001 0.000 1.372 134 M HN 0.345 nan 8.290 nan 0.000 0.456 135 I N 0.074 120.576 120.570 -0.113 0.000 2.163 135 I HA -0.120 4.050 4.170 0.001 0.000 0.240 135 I C 0.940 176.887 176.117 -0.284 0.000 1.081 135 I CA 0.934 62.086 61.300 -0.248 0.000 1.353 135 I CB -0.489 37.222 38.000 -0.482 0.000 1.054 135 I HN -0.111 nan 8.210 nan 0.000 0.407 136 V N 3.039 122.785 119.914 -0.279 0.000 2.350 136 V HA 0.273 4.394 4.120 0.001 0.000 0.285 136 V C 0.151 176.134 176.094 -0.184 0.000 1.014 136 V CA -0.833 61.327 62.300 -0.233 0.000 0.831 136 V CB 1.170 32.878 31.823 -0.192 0.000 1.000 136 V HN 0.120 nan 8.190 nan 0.000 0.433 137 M N 3.688 123.127 119.600 -0.270 0.000 2.251 137 M HA 0.085 4.566 4.480 0.001 0.000 0.343 137 M C 1.399 177.486 176.300 -0.355 0.000 1.245 137 M CA 0.311 55.431 55.300 -0.301 0.000 1.061 137 M CB -0.052 32.248 32.600 -0.501 0.000 1.723 137 M HN 0.574 nan 8.290 nan 0.000 0.449 138 N N 2.433 121.016 118.700 -0.195 0.000 2.205 138 N HA -0.208 4.532 4.740 0.001 0.000 0.186 138 N C 1.311 176.598 175.510 -0.372 0.000 1.015 138 N CA 1.450 54.326 53.050 -0.291 0.000 0.862 138 N CB -0.587 37.815 38.487 -0.142 0.000 0.986 138 N HN 0.743 nan 8.380 nan 0.000 0.429 139 Y N -0.323 119.858 120.300 -0.199 0.000 2.403 139 Y HA 0.078 4.628 4.550 0.001 0.000 0.291 139 Y C 1.803 177.603 175.900 -0.165 0.000 1.143 139 Y CA 0.666 58.662 58.100 -0.174 0.000 1.257 139 Y CB -0.774 37.624 38.460 -0.103 0.000 0.984 139 Y HN -0.043 nan 8.280 nan 0.000 0.550 140 L N -0.421 120.469 121.223 -0.556 0.000 2.418 140 L HA -0.030 4.311 4.340 0.001 0.000 0.218 140 L C 2.095 178.824 176.870 -0.235 0.000 1.125 140 L CA 0.851 55.467 54.840 -0.374 0.000 0.835 140 L CB -0.299 41.478 42.059 -0.469 0.000 0.953 140 L HN 0.215 nan 8.230 nan 0.000 0.454 141 S N -1.074 114.449 115.700 -0.295 0.000 2.421 141 S HA 0.095 4.566 4.470 0.001 0.000 0.224 141 S C 0.846 175.314 174.600 -0.219 0.000 1.035 141 S CA -0.022 58.040 58.200 -0.231 0.000 0.953 141 S CB 0.059 63.110 63.200 -0.248 0.000 0.810 141 S HN 0.293 nan 8.310 nan 0.000 0.497 142 R N 1.307 121.593 120.500 -0.357 0.000 2.585 142 R HA 0.230 4.570 4.340 0.001 0.000 0.275 142 R C -0.835 175.419 176.300 -0.077 0.000 1.018 142 R CA 0.500 56.486 56.100 -0.189 0.000 1.072 142 R CB 0.092 30.282 30.300 -0.183 0.000 0.953 142 R HN 0.264 nan 8.270 nan 0.000 0.419 143 L N 3.045 124.248 121.223 -0.033 0.000 2.356 143 L HA 0.247 4.588 4.340 0.001 0.000 0.277 143 L C -0.565 176.268 176.870 -0.062 0.000 0.996 143 L CA -1.057 53.736 54.840 -0.077 0.000 0.822 143 L CB 2.109 44.079 42.059 -0.149 0.000 1.256 143 L HN 0.462 nan 8.230 nan 0.000 0.413 144 D N 3.017 123.377 120.400 -0.066 0.000 2.412 144 D HA 0.281 4.921 4.640 0.001 0.000 0.257 144 D C 1.107 177.376 176.300 -0.052 0.000 1.217 144 D CA 1.175 55.150 54.000 -0.042 0.000 0.897 144 D CB 1.354 42.133 40.800 -0.036 0.000 1.132 144 D HN 0.865 nan 8.370 nan 0.000 0.493 145 G N 1.223 110.013 108.800 -0.017 0.000 2.213 145 G HA2 -0.149 3.811 3.960 0.001 0.000 0.226 145 G HA3 -0.149 3.811 3.960 0.001 0.000 0.226 145 G C 0.517 175.432 174.900 0.026 0.000 0.992 145 G CA 0.143 45.242 45.100 -0.001 0.000 0.632 145 G HN 0.840 nan 8.290 nan 0.000 0.511 146 A N -0.034 122.796 122.820 0.016 0.000 2.246 146 A HA 0.786 5.107 4.320 0.001 0.000 0.291 146 A C 0.739 178.380 177.584 0.094 0.000 1.103 146 A CA 0.282 52.369 52.037 0.082 0.000 0.844 146 A CB 0.420 19.462 19.000 0.070 0.000 1.136 146 A HN 0.672 nan 8.150 nan 0.000 0.500 147 R N 1.591 122.160 120.500 0.116 0.000 2.308 147 R HA 0.090 4.431 4.340 0.001 0.000 0.325 147 R C -1.122 175.233 176.300 0.092 0.000 1.161 147 R CA -0.268 55.884 56.100 0.086 0.000 1.022 147 R CB -0.327 30.018 30.300 0.074 0.000 1.091 147 R HN 0.685 nan 8.270 nan 0.000 0.497 148 N N 3.770 122.532 118.700 0.103 0.000 2.414 148 N HA 0.133 4.874 4.740 0.001 0.000 0.256 148 N C -0.984 174.526 175.510 -0.001 0.000 1.029 148 N CA -0.150 52.999 53.050 0.165 0.000 0.948 148 N CB 2.053 40.707 38.487 0.279 0.000 1.102 148 N HN 0.229 nan 8.380 nan 0.000 0.496 149 V N 2.520 122.308 119.914 -0.210 0.000 2.350 149 V HA 0.189 4.310 4.120 0.001 0.000 0.285 149 V C 0.164 175.805 176.094 -0.755 0.000 1.014 149 V CA -0.816 61.282 62.300 -0.338 0.000 0.831 149 V CB 1.447 33.150 31.823 -0.201 0.000 1.000 149 V HN 0.534 nan 8.190 nan 0.000 0.433 150 Q N 5.433 124.863 119.800 -0.618 0.000 2.296 150 Q HA 0.667 5.008 4.340 0.001 0.000 0.257 150 Q C -0.585 175.121 176.000 -0.489 0.000 0.942 150 Q CA -0.172 55.235 55.803 -0.660 0.000 0.939 150 Q CB 1.279 29.853 28.738 -0.274 0.000 1.198 150 Q HN 0.831 nan 8.270 nan 0.000 0.429 151 I N -0.341 119.914 120.570 -0.524 0.000 3.133 151 I HA 0.701 4.871 4.170 0.001 0.000 0.311 151 I C -0.868 174.865 176.117 -0.640 0.000 1.072 151 I CA -1.248 59.802 61.300 -0.416 0.000 1.015 151 I CB 1.947 39.819 38.000 -0.213 0.000 1.233 151 I HN 0.652 nan 8.210 nan 0.000 0.473 152 H N -0.512 118.542 119.070 -0.028 0.000 2.949 152 H HA 0.628 5.185 4.556 0.001 0.000 0.356 152 H C 0.442 175.767 175.328 -0.005 0.000 1.212 152 H CA -0.124 55.920 56.048 -0.005 0.000 1.136 152 H CB 1.728 31.490 29.762 0.000 0.000 1.869 152 H HN 1.028 nan 8.280 nan 0.000 0.556 153 G N -0.209 108.674 108.800 0.138 0.000 2.166 153 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 153 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 153 G C -0.428 174.496 174.900 0.041 0.000 0.986 153 G CA 0.631 45.776 45.100 0.074 0.000 0.683 153 G HN 0.462 nan 8.290 nan 0.000 0.527 154 V N 0.289 120.220 119.914 0.029 0.000 2.495 154 V HA 0.791 4.912 4.120 0.001 0.000 0.298 154 V C 1.065 177.175 176.094 0.026 0.000 1.031 154 V CA -0.301 62.007 62.300 0.012 0.000 0.871 154 V CB 1.567 33.378 31.823 -0.020 0.000 0.988 154 V HN 0.650 nan 8.190 nan 0.000 0.432 155 G N 0.654 109.474 108.800 0.034 0.000 2.616 155 G HA2 0.241 4.202 3.960 0.001 0.000 0.268 155 G HA3 0.241 4.202 3.960 0.001 0.000 0.268 155 G C 0.616 175.561 174.900 0.075 0.000 1.213 155 G CA 0.081 45.218 45.100 0.062 0.000 0.926 155 G HN 0.920 nan 8.290 nan 0.000 0.523 156 H N -0.041 119.049 119.070 0.032 0.000 2.290 156 H HA -0.078 4.478 4.556 0.001 0.000 0.298 156 H C 2.436 177.831 175.328 0.113 0.000 1.087 156 H CA 2.073 58.157 56.048 0.060 0.000 1.291 156 H CB -0.071 29.706 29.762 0.025 0.000 1.369 156 H HN 0.343 nan 8.280 nan 0.000 0.492 157 I N -0.258 120.366 120.570 0.089 0.000 2.394 157 I HA -0.136 4.034 4.170 0.001 0.000 0.251 157 I C 2.652 178.722 176.117 -0.078 0.000 1.136 157 I CA 1.028 62.331 61.300 0.005 0.000 1.425 157 I CB -0.511 37.544 38.000 0.092 0.000 1.079 157 I HN 0.441 nan 8.210 nan 0.000 0.425 158 G N 1.114 109.913 108.800 -0.002 0.000 2.498 158 G HA2 -0.171 3.790 3.960 0.001 0.000 0.219 158 G HA3 -0.171 3.790 3.960 0.001 0.000 0.219 158 G C 1.658 176.488 174.900 -0.117 0.000 1.119 158 G CA 0.283 45.392 45.100 0.015 0.000 0.766 158 G HN 0.312 nan 8.290 nan 0.000 0.552 159 L N -0.302 120.798 121.223 -0.204 0.000 2.265 159 L HA 0.043 4.384 4.340 0.001 0.000 0.215 159 L C 2.458 179.075 176.870 -0.422 0.000 1.117 159 L CA 0.366 55.056 54.840 -0.250 0.000 0.782 159 L CB -0.171 41.769 42.059 -0.199 0.000 0.914 159 L HN 0.227 nan 8.230 nan 0.000 0.441 160 L N -1.650 119.147 121.223 -0.709 0.000 2.492 160 L HA -0.071 4.269 4.340 0.001 0.000 0.223 160 L C 0.271 176.467 176.870 -1.123 0.000 1.132 160 L CA 0.502 54.687 54.840 -1.091 0.000 0.850 160 L CB 0.060 41.126 42.059 -1.655 0.000 0.966 160 L HN 0.243 nan 8.230 nan 0.000 0.454 161 Y N -1.664 118.518 120.300 -0.195 0.000 2.614 161 Y HA 0.301 4.851 4.550 0.001 0.000 0.296 161 Y C 0.297 176.120 175.900 -0.128 0.000 0.942 161 Y CA -0.514 57.499 58.100 -0.145 0.000 1.111 161 Y CB 0.759 39.144 38.460 -0.124 0.000 1.182 161 Y HN -0.140 nan 8.280 nan 0.000 0.624 162 S N 0.329 115.975 115.700 -0.090 0.000 2.478 162 S HA 0.293 4.764 4.470 0.001 0.000 0.312 162 S C 1.108 175.613 174.600 -0.158 0.000 1.094 162 S CA -0.027 58.115 58.200 -0.096 0.000 1.081 162 S CB 1.060 64.195 63.200 -0.109 0.000 1.007 162 S HN 0.466 nan 8.310 nan 0.000 0.475 163 S N 4.207 119.832 115.700 -0.125 0.000 2.399 163 S HA -0.169 4.302 4.470 0.001 0.000 0.231 163 S C 1.747 176.235 174.600 -0.186 0.000 1.022 163 S CA 1.231 59.329 58.200 -0.170 0.000 0.983 163 S CB -0.616 62.537 63.200 -0.078 0.000 0.803 163 S HN 0.739 nan 8.310 nan 0.000 0.480 164 Q N 1.557 121.281 119.800 -0.127 0.000 2.050 164 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 164 Q C 2.088 178.000 176.000 -0.147 0.000 0.980 164 Q CA 1.981 57.719 55.803 -0.109 0.000 0.840 164 Q CB -0.852 27.840 28.738 -0.076 0.000 0.898 164 Q HN 0.437 nan 8.270 nan 0.000 0.424 165 V N 1.370 121.182 119.914 -0.169 0.000 2.295 165 V HA -0.284 3.837 4.120 0.001 0.000 0.246 165 V C 1.962 177.908 176.094 -0.247 0.000 1.049 165 V CA 1.969 64.160 62.300 -0.181 0.000 1.024 165 V CB -0.849 30.865 31.823 -0.181 0.000 0.648 165 V HN 0.434 nan 8.190 nan 0.000 0.447 166 N N 0.956 119.419 118.700 -0.394 0.000 2.061 166 N HA -0.177 4.564 4.740 0.001 0.000 0.193 166 N C 2.169 177.353 175.510 -0.543 0.000 1.030 166 N CA 2.035 54.647 53.050 -0.730 0.000 0.856 166 N CB -0.642 36.970 38.487 -1.457 0.000 1.023 166 N HN 0.670 nan 8.380 nan 0.000 0.424 167 S N 0.558 116.059 115.700 -0.333 0.000 2.382 167 S HA -0.042 4.429 4.470 0.001 0.000 0.228 167 S C 2.081 176.669 174.600 -0.020 0.000 1.027 167 S CA 0.707 58.870 58.200 -0.063 0.000 0.991 167 S CB -0.606 62.578 63.200 -0.028 0.000 0.823 167 S HN 0.268 nan 8.310 nan 0.000 0.469 168 L N 0.408 121.588 121.223 -0.071 0.000 2.179 168 L HA 0.150 4.491 4.340 0.001 0.000 0.208 168 L C 2.517 179.367 176.870 -0.033 0.000 1.096 168 L CA 0.756 55.571 54.840 -0.042 0.000 0.779 168 L CB -0.458 41.561 42.059 -0.065 0.000 0.922 168 L HN 0.305 nan 8.230 nan 0.000 0.443 169 I N 0.030 120.558 120.570 -0.071 0.000 2.252 169 I HA -0.305 3.865 4.170 0.001 0.000 0.245 169 I C 2.697 178.777 176.117 -0.062 0.000 1.102 169 I CA 1.303 62.556 61.300 -0.078 0.000 1.385 169 I CB -0.261 37.663 38.000 -0.126 0.000 1.064 169 I HN 0.245 nan 8.210 nan 0.000 0.414 170 K N 1.396 121.797 120.400 0.002 0.000 2.032 170 K HA -0.239 4.082 4.320 0.001 0.000 0.209 170 K C 1.949 178.639 176.600 0.150 0.000 1.048 170 K CA 1.807 58.134 56.287 0.067 0.000 0.927 170 K CB -0.071 32.573 32.500 0.239 0.000 0.712 170 K HN 0.292 nan 8.250 nan 0.000 0.441 171 E N -0.618 119.648 120.200 0.110 0.000 2.085 171 E HA -0.162 4.189 4.350 0.001 0.000 0.194 171 E C 1.986 178.642 176.600 0.093 0.000 0.994 171 E CA 1.163 57.625 56.400 0.104 0.000 0.801 171 E CB -0.205 29.535 29.700 0.067 0.000 0.743 171 E HN 0.586 nan 8.360 nan 0.000 0.453 172 G N 0.986 109.823 108.800 0.062 0.000 2.402 172 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 172 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 172 G C 1.502 176.447 174.900 0.075 0.000 1.162 172 G CA 0.346 45.477 45.100 0.053 0.000 0.777 172 G HN 0.107 nan 8.290 nan 0.000 0.539 173 L N 0.068 121.346 121.223 0.091 0.000 2.376 173 L HA 0.054 4.394 4.340 0.001 0.000 0.219 173 L C 1.865 178.909 176.870 0.289 0.000 1.133 173 L CA 0.518 55.463 54.840 0.175 0.000 0.816 173 L CB -0.213 41.929 42.059 0.139 0.000 0.933 173 L HN 0.252 nan 8.230 nan 0.000 0.449 174 N N -0.319 118.537 118.700 0.261 0.000 2.314 174 N HA 0.094 4.835 4.740 0.001 0.000 0.200 174 N C 1.027 176.619 175.510 0.137 0.000 1.135 174 N CA 0.440 53.627 53.050 0.228 0.000 0.835 174 N CB 0.554 39.178 38.487 0.229 0.000 0.989 174 N HN 0.349 nan 8.380 nan 0.000 0.478 175 G N 0.050 108.918 108.800 0.114 0.000 2.141 175 G HA2 -0.229 3.732 3.960 0.001 0.000 0.231 175 G HA3 -0.229 3.732 3.960 0.001 0.000 0.231 175 G C 0.797 175.736 174.900 0.065 0.000 0.984 175 G CA -0.035 45.110 45.100 0.075 0.000 0.660 175 G HN 0.432 nan 8.290 nan 0.000 0.525 176 G N 0.265 109.109 108.800 0.073 0.000 2.848 176 G HA2 0.477 4.438 3.960 0.001 0.000 0.208 176 G HA3 0.477 4.438 3.960 0.001 0.000 0.208 176 G C 1.056 175.991 174.900 0.058 0.000 1.152 176 G CA 1.091 46.229 45.100 0.063 0.000 0.789 176 G HN 1.178 nan 8.290 nan 0.000 0.531 177 G N -0.904 107.932 108.800 0.059 0.000 2.621 177 G HA2 0.528 4.489 3.960 0.001 0.000 0.271 177 G HA3 0.528 4.489 3.960 0.001 0.000 0.271 177 G C -0.337 174.611 174.900 0.080 0.000 1.236 177 G CA -0.390 44.753 45.100 0.072 0.000 0.958 177 G HN 0.377 nan 8.290 nan 0.000 0.512 178 Q N -1.190 118.677 119.800 0.112 0.000 2.553 178 Q HA 0.422 4.763 4.340 0.001 0.000 0.293 178 Q C -1.346 174.748 176.000 0.157 0.000 1.038 178 Q CA -0.921 54.947 55.803 0.108 0.000 0.777 178 Q CB 2.434 31.223 28.738 0.085 0.000 1.487 178 Q HN 0.482 nan 8.270 nan 0.000 0.426 179 N N 0.430 119.204 118.700 0.123 0.000 2.976 179 N HA 0.018 4.759 4.740 0.001 0.000 0.220 179 N C -0.403 175.153 175.510 0.075 0.000 1.428 179 N CA 0.178 53.306 53.050 0.130 0.000 0.748 179 N CB 0.997 39.593 38.487 0.181 0.000 1.484 179 N HN 0.726 nan 8.380 nan 0.000 0.578 180 T N -1.593 112.994 114.554 0.055 0.000 3.163 180 T HA 0.078 4.429 4.350 0.001 0.000 0.260 180 T C 0.945 175.662 174.700 0.029 0.000 1.156 180 T CA 0.286 62.409 62.100 0.039 0.000 1.072 180 T CB 0.000 68.888 68.868 0.033 0.000 0.937 180 T HN 0.213 nan 8.240 nan 0.000 0.528 181 N N 0.000 118.716 118.700 0.027 0.000 1.763 181 N HA 0.000 4.741 4.740 0.001 0.000 0.220 181 N CA 0.000 53.060 53.050 0.017 0.000 0.885 181 N CB 0.000 38.494 38.487 0.012 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667