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 3kx8_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGXRVGERFT HDFVVPPHKT VRHLYPESPE FAEFPEVFAT GFXVGLXEWA DATA SEQUENCE CVRAXAPYLE PGEGSLGTAI CVTHTAATPP GLTVTVTAEL RSVEGRRLSW DATA SEQUENCE RVSAHDGVDE IGSGTHERAV IHLEKFNAKV RQKTP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.442 176.300 0.236 0.000 2.045 3 D CA 0.000 54.129 54.000 0.214 0.000 0.868 3 D CB 0.000 40.944 40.800 0.239 0.000 0.688 7 V N 3.716 123.547 119.914 -0.138 0.000 2.557 7 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 7 V C 1.510 177.556 176.094 -0.079 0.000 1.026 7 V CA 2.110 64.329 62.300 -0.134 0.000 1.137 7 V CB 0.985 32.735 31.823 -0.122 0.000 0.917 7 V HN 1.130 nan 8.190 nan 0.000 0.484 8 G N 3.331 112.091 108.800 -0.067 0.000 2.232 8 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 8 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 8 G C 0.243 175.152 174.900 0.014 0.000 0.996 8 G CA 0.141 45.229 45.100 -0.020 0.000 0.626 8 G HN 0.942 nan 8.290 nan 0.000 0.509 9 E N 1.192 121.399 120.200 0.013 0.000 2.392 9 E HA 0.492 4.842 4.350 -0.000 0.000 0.264 9 E C -0.022 176.662 176.600 0.140 0.000 1.024 9 E CA -0.228 56.213 56.400 0.069 0.000 0.903 9 E CB 0.584 30.324 29.700 0.066 0.000 0.963 9 E HN 0.472 nan 8.360 nan 0.000 0.432 10 R N 2.517 123.114 120.500 0.161 0.000 2.562 10 R HA 0.416 4.756 4.340 -0.000 0.000 0.298 10 R C -1.214 175.250 176.300 0.273 0.000 0.961 10 R CA -0.827 55.392 56.100 0.199 0.000 0.881 10 R CB 1.342 31.713 30.300 0.118 0.000 1.159 10 R HN 0.536 nan 8.270 nan 0.000 0.450 11 F N 1.820 121.835 119.950 0.108 0.000 2.495 11 F HA 0.442 4.969 4.527 -0.000 0.000 0.327 11 F C -0.290 175.526 175.800 0.026 0.000 1.103 11 F CA -0.433 57.597 58.000 0.051 0.000 0.949 11 F CB 1.828 40.839 39.000 0.018 0.000 1.142 11 F HN 0.541 nan 8.300 nan 0.000 0.457 12 T N 2.490 116.570 114.554 -0.790 0.000 2.932 12 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 12 T C -1.519 172.546 174.700 -1.058 0.000 1.039 12 T CA -0.564 61.109 62.100 -0.712 0.000 1.024 12 T CB 1.564 70.247 68.868 -0.308 0.000 1.090 12 T HN 0.869 nan 8.240 nan 0.000 0.496 13 H N 1.036 119.686 119.070 -0.700 0.000 3.179 13 H HA 0.282 4.838 4.556 -0.000 0.000 0.331 13 H C -1.662 173.484 175.328 -0.304 0.000 1.013 13 H CA -0.718 54.989 56.048 -0.567 0.000 1.430 13 H CB 1.428 30.872 29.762 -0.530 0.000 1.895 13 H HN 0.699 nan 8.280 nan 0.000 0.468 14 D N 4.125 124.313 120.400 -0.354 0.000 2.181 14 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 14 D C -0.927 175.220 176.300 -0.255 0.000 1.020 14 D CA -0.166 53.678 54.000 -0.260 0.000 0.891 14 D CB 2.356 43.056 40.800 -0.167 0.000 1.187 14 D HN 0.310 nan 8.370 nan 0.000 0.443 15 F N 1.295 121.029 119.950 -0.360 0.000 2.839 15 F HA 0.169 4.696 4.527 -0.000 0.000 0.344 15 F C -1.236 174.394 175.800 -0.283 0.000 1.242 15 F CA -0.733 57.067 58.000 -0.333 0.000 1.091 15 F CB 1.001 39.783 39.000 -0.362 0.000 1.374 15 F HN 0.020 nan 8.300 nan 0.000 0.553 16 V N 6.401 125.876 119.914 -0.731 0.000 2.446 16 V HA 0.116 4.236 4.120 -0.000 0.000 0.276 16 V C 0.156 175.646 176.094 -1.007 0.000 1.030 16 V CA -0.441 61.462 62.300 -0.662 0.000 1.033 16 V CB 0.706 32.253 31.823 -0.461 0.000 0.993 16 V HN 0.503 nan 8.190 nan 0.000 0.477 17 V N 9.511 129.017 119.914 -0.681 0.000 2.446 17 V HA 0.158 4.278 4.120 -0.000 0.000 0.276 17 V C -1.586 174.239 176.094 -0.449 0.000 1.030 17 V CA -0.930 61.020 62.300 -0.584 0.000 1.033 17 V CB 0.596 32.114 31.823 -0.509 0.000 0.993 17 V HN 0.783 nan 8.190 nan 0.000 0.477 18 P HA 0.356 nan 4.420 nan 0.000 0.280 18 P C -2.315 174.779 177.300 -0.343 0.000 1.272 18 P CA -2.185 60.679 63.100 -0.394 0.000 0.819 18 P CB 0.636 32.032 31.700 -0.506 0.000 1.122 19 P HA -0.183 nan 4.420 nan 0.000 0.217 19 P C 1.174 178.281 177.300 -0.323 0.000 1.148 19 P CA 1.678 64.693 63.100 -0.141 0.000 0.828 19 P CB -0.613 31.068 31.700 -0.033 0.000 0.783 20 H N -1.909 116.884 119.070 -0.461 0.000 2.547 20 H HA 0.215 4.771 4.556 -0.000 0.000 0.274 20 H C 0.396 175.403 175.328 -0.535 0.000 1.024 20 H CA 0.363 55.885 56.048 -0.877 0.000 1.155 20 H CB -0.202 29.264 29.762 -0.493 0.000 1.344 20 H HN 0.045 nan 8.280 nan 0.000 0.598 21 K N 2.015 122.106 120.400 -0.515 0.000 2.593 21 K HA 0.113 4.433 4.320 -0.000 0.000 0.208 21 K C 0.503 177.179 176.600 0.126 0.000 1.051 21 K CA 0.051 56.032 56.287 -0.510 0.000 1.111 21 K CB 0.923 33.183 32.500 -0.399 0.000 0.849 21 K HN 0.453 nan 8.250 nan 0.000 0.479 22 T N -3.309 111.383 114.554 0.229 0.000 2.824 22 T HA 0.205 4.555 4.350 -0.000 0.000 0.277 22 T C 1.751 176.654 174.700 0.338 0.000 0.975 22 T CA -0.729 61.566 62.100 0.326 0.000 0.966 22 T CB 1.259 70.304 68.868 0.296 0.000 1.054 22 T HN -0.184 nan 8.240 nan 0.000 0.533 23 V N 1.334 121.328 119.914 0.134 0.000 2.282 23 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 23 V C 3.027 179.011 176.094 -0.183 0.000 1.057 23 V CA 2.025 64.222 62.300 -0.171 0.000 1.032 23 V CB -1.028 30.578 31.823 -0.361 0.000 0.645 23 V HN 0.821 nan 8.190 nan 0.000 0.447 24 R N -0.996 119.499 120.500 -0.008 0.000 2.139 24 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 24 R C 2.219 178.488 176.300 -0.052 0.000 1.145 24 R CA 1.459 57.553 56.100 -0.010 0.000 0.976 24 R CB -0.348 29.919 30.300 -0.055 0.000 0.866 24 R HN 0.659 nan 8.270 nan 0.000 0.449 25 H N -0.771 118.387 119.070 0.147 0.000 2.544 25 H HA 0.000 4.556 4.556 -0.000 0.000 0.269 25 H C 1.861 177.321 175.328 0.219 0.000 0.970 25 H CA 0.535 56.706 56.048 0.205 0.000 1.219 25 H CB 0.315 30.228 29.762 0.252 0.000 1.421 25 H HN 0.098 nan 8.280 nan 0.000 0.555 26 L N 0.084 121.428 121.223 0.202 0.000 2.027 26 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 26 L C 0.121 176.823 176.870 -0.279 0.000 1.074 26 L CA 1.624 56.350 54.840 -0.189 0.000 0.745 26 L CB -0.094 41.679 42.059 -0.476 0.000 0.898 26 L HN 0.039 nan 8.230 nan 0.000 0.433 27 Y N -0.749 119.555 120.300 0.008 0.000 2.837 27 Y HA 0.322 4.871 4.550 -0.000 0.000 0.356 27 Y C -1.743 174.209 175.900 0.086 0.000 1.035 27 Y CA -2.105 56.044 58.100 0.081 0.000 1.165 27 Y CB 0.425 38.988 38.460 0.172 0.000 1.147 27 Y HN 0.110 nan 8.280 nan 0.000 0.628 28 P HA -0.210 nan 4.420 nan 0.000 0.221 28 P C 1.132 178.488 177.300 0.093 0.000 1.145 28 P CA 1.417 64.558 63.100 0.068 0.000 0.795 28 P CB 0.357 32.080 31.700 0.037 0.000 0.775 29 E N -0.693 119.585 120.200 0.131 0.000 2.511 29 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 29 E C 0.242 176.901 176.600 0.098 0.000 1.066 29 E CA 0.302 56.768 56.400 0.110 0.000 0.871 29 E CB -0.435 29.336 29.700 0.119 0.000 0.863 29 E HN 0.064 nan 8.360 nan 0.000 0.520 30 S N 1.971 117.750 115.700 0.131 0.000 2.423 30 S HA 0.293 4.763 4.470 -0.000 0.000 0.317 30 S C -1.909 172.712 174.600 0.035 0.000 1.065 30 S CA -1.696 56.530 58.200 0.044 0.000 1.111 30 S CB 1.440 64.660 63.200 0.034 0.000 0.968 30 S HN -0.195 nan 8.310 nan 0.000 0.474 31 P HA -0.037 nan 4.420 nan 0.000 0.217 31 P C 0.804 178.115 177.300 0.017 0.000 1.150 31 P CA 0.938 64.046 63.100 0.013 0.000 0.832 31 P CB 0.172 31.868 31.700 -0.007 0.000 0.787 32 E N -1.547 118.612 120.200 -0.070 0.000 2.204 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 32 E C 1.538 178.171 176.600 0.056 0.000 0.989 32 E CA 1.003 57.353 56.400 -0.083 0.000 0.824 32 E CB -0.782 28.761 29.700 -0.261 0.000 0.756 32 E HN 0.378 nan 8.360 nan 0.000 0.477 33 F N -0.574 119.399 119.950 0.038 0.000 2.619 33 F HA 0.207 4.734 4.527 -0.000 0.000 0.293 33 F C 2.122 178.003 175.800 0.134 0.000 1.119 33 F CA -0.091 57.895 58.000 -0.023 0.000 1.445 33 F CB 0.217 39.098 39.000 -0.200 0.000 1.119 33 F HN 0.025 nan 8.300 nan 0.000 0.573 34 A N 0.198 123.184 122.820 0.278 0.000 2.139 34 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 34 A C 1.554 179.250 177.584 0.187 0.000 1.159 34 A CA 1.604 53.748 52.037 0.179 0.000 0.662 34 A CB -0.516 18.550 19.000 0.109 0.000 0.796 34 A HN 0.454 nan 8.150 nan 0.000 0.463 35 E N -2.010 118.342 120.200 0.253 0.000 2.603 35 E HA 0.243 4.593 4.350 -0.000 0.000 0.211 35 E C -0.817 175.913 176.600 0.216 0.000 0.995 35 E CA -0.601 55.911 56.400 0.187 0.000 0.990 35 E CB 0.220 29.990 29.700 0.116 0.000 1.036 35 E HN 0.610 nan 8.360 nan 0.000 0.475 36 F N 2.895 122.910 119.950 0.109 0.000 2.506 36 F HA 0.073 4.600 4.527 -0.000 0.000 0.351 36 F C -1.434 174.405 175.800 0.064 0.000 1.136 36 F CA -1.976 56.080 58.000 0.093 0.000 1.298 36 F CB 0.364 39.421 39.000 0.096 0.000 1.145 36 F HN -0.042 nan 8.300 nan 0.000 0.593 37 P HA -0.098 nan 4.420 nan 0.000 0.270 37 P C -1.091 176.299 177.300 0.150 0.000 1.221 37 P CA 0.149 63.306 63.100 0.095 0.000 0.788 37 P CB 0.430 32.153 31.700 0.038 0.000 0.904 38 E N 0.544 120.814 120.200 0.117 0.000 2.026 38 E HA 0.285 4.635 4.350 -0.000 0.000 0.253 38 E C -0.172 176.505 176.600 0.128 0.000 1.056 38 E CA -0.456 56.026 56.400 0.136 0.000 0.927 38 E CB 0.480 30.257 29.700 0.128 0.000 1.172 38 E HN 0.251 nan 8.360 nan 0.000 0.445 39 V N -0.747 119.263 119.914 0.159 0.000 2.914 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.314 39 V C -0.125 176.128 176.094 0.265 0.000 1.084 39 V CA -1.297 61.110 62.300 0.178 0.000 0.963 39 V CB 1.594 33.497 31.823 0.133 0.000 1.025 39 V HN 0.449 nan 8.190 nan 0.000 0.432 40 F N 3.027 123.047 119.950 0.116 0.000 2.569 40 F HA 0.425 4.952 4.527 -0.000 0.000 0.395 40 F C 1.123 177.070 175.800 0.246 0.000 1.028 40 F CA 0.310 58.413 58.000 0.173 0.000 1.158 40 F CB 0.143 39.240 39.000 0.162 0.000 1.023 40 F HN 1.007 nan 8.300 nan 0.000 0.547 41 A N 5.150 127.974 122.820 0.007 0.000 2.407 41 A HA 0.174 4.494 4.320 -0.000 0.000 0.248 41 A C 1.239 178.683 177.584 -0.233 0.000 1.082 41 A CA -0.014 51.969 52.037 -0.090 0.000 0.785 41 A CB 0.491 19.409 19.000 -0.136 0.000 1.020 41 A HN 0.904 nan 8.150 nan 0.000 0.489 42 T N 2.379 116.899 114.554 -0.057 0.000 2.720 42 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 42 T C 2.024 176.589 174.700 -0.226 0.000 1.037 42 T CA 2.115 64.179 62.100 -0.059 0.000 1.144 42 T CB -0.402 68.530 68.868 0.108 0.000 0.864 42 T HN 0.925 nan 8.240 nan 0.000 0.444 43 G N 0.595 109.233 108.800 -0.271 0.000 2.432 43 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.219 43 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.219 43 G C 0.457 175.126 174.900 -0.386 0.000 1.135 43 G CA 0.217 45.121 45.100 -0.326 0.000 0.767 43 G HN 0.324 nan 8.290 nan 0.000 0.550 47 G N 0.647 109.402 108.800 -0.074 0.000 2.422 47 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 47 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 47 G C 0.689 175.642 174.900 0.088 0.000 1.146 47 G CA 1.277 46.369 45.100 -0.013 0.000 0.769 47 G HN 0.269 nan 8.290 nan 0.000 0.547 51 W N 2.902 124.133 121.300 -0.115 0.000 2.358 51 W HA 0.054 4.714 4.660 -0.000 0.000 0.303 51 W C 2.124 178.508 176.519 -0.224 0.000 1.208 51 W CA 2.326 59.612 57.345 -0.100 0.000 1.274 51 W CB -0.626 28.848 29.460 0.023 0.000 1.138 51 W HN 0.153 nan 8.180 nan 0.000 0.515 52 A N -0.269 122.483 122.820 -0.113 0.000 1.877 52 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 52 A C 2.185 179.659 177.584 -0.183 0.000 1.186 52 A CA 2.182 54.090 52.037 -0.216 0.000 0.620 52 A CB -1.444 17.516 19.000 -0.067 0.000 0.822 52 A HN 0.317 nan 8.150 nan 0.000 0.443 53 C N -1.316 117.764 119.300 -0.366 0.000 2.429 53 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 53 C C 2.725 177.446 174.990 -0.449 0.000 1.262 53 C CA 0.918 59.443 59.018 -0.822 0.000 1.733 53 C CB -1.278 25.821 27.740 -1.067 0.000 2.010 53 C HN 0.452 nan 8.230 nan 0.000 0.483 54 V N 0.893 120.694 119.914 -0.188 0.000 2.343 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 54 V C 2.616 178.662 176.094 -0.080 0.000 1.051 54 V CA 1.847 64.110 62.300 -0.062 0.000 1.036 54 V CB -0.630 31.209 31.823 0.027 0.000 0.654 54 V HN 0.512 nan 8.190 nan 0.000 0.451 55 R N 0.091 120.502 120.500 -0.148 0.000 2.066 55 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 55 R C 1.460 177.502 176.300 -0.431 0.000 1.131 55 R CA 0.978 56.905 56.100 -0.288 0.000 0.955 55 R CB -0.471 29.575 30.300 -0.424 0.000 0.851 55 R HN 0.530 nan 8.270 nan 0.000 0.432 59 P HA -0.042 nan 4.420 nan 0.000 0.225 59 P C 0.505 177.558 177.300 -0.412 0.000 1.148 59 P CA 1.228 64.118 63.100 -0.351 0.000 0.779 59 P CB -0.243 31.103 31.700 -0.590 0.000 0.780 60 Y N -1.853 118.443 120.300 -0.005 0.000 2.467 60 Y HA 0.243 4.793 4.550 -0.000 0.000 0.250 60 Y C 1.125 177.027 175.900 0.003 0.000 1.155 60 Y CA -0.425 57.677 58.100 0.003 0.000 1.249 60 Y CB -0.032 38.437 38.460 0.014 0.000 1.146 60 Y HN -0.169 nan 8.280 nan 0.000 0.524 61 L N 1.249 122.538 121.223 0.110 0.000 2.350 61 L HA 0.239 4.579 4.340 -0.000 0.000 0.275 61 L C 0.271 177.156 176.870 0.025 0.000 1.099 61 L CA -0.766 54.113 54.840 0.064 0.000 0.808 61 L CB 0.801 42.887 42.059 0.044 0.000 1.149 61 L HN 0.058 nan 8.230 nan 0.000 0.442 62 E N 2.615 122.828 120.200 0.021 0.000 2.390 62 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 62 E C -2.196 174.394 176.600 -0.016 0.000 1.076 62 E CA -1.865 54.538 56.400 0.006 0.000 0.905 62 E CB 0.095 29.805 29.700 0.017 0.000 0.984 62 E HN 0.275 nan 8.360 nan 0.000 0.427 63 P HA 0.023 nan 4.420 nan 0.000 0.265 63 P C 0.681 177.941 177.300 -0.066 0.000 1.193 63 P CA 0.983 64.062 63.100 -0.034 0.000 0.765 63 P CB 0.371 32.058 31.700 -0.022 0.000 0.823 64 G N 1.474 110.218 108.800 -0.094 0.000 2.176 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 64 G C 0.046 174.803 174.900 -0.240 0.000 0.979 64 G CA -0.224 44.764 45.100 -0.187 0.000 0.641 64 G HN 0.560 nan 8.290 nan 0.000 0.530 65 E N 0.066 120.188 120.200 -0.129 0.000 2.242 65 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 65 E C 0.695 177.260 176.600 -0.058 0.000 1.002 65 E CA 0.079 56.428 56.400 -0.085 0.000 0.841 65 E CB 1.537 31.220 29.700 -0.029 0.000 1.109 65 E HN 0.442 nan 8.360 nan 0.000 0.394 66 G N 0.407 109.175 108.800 -0.053 0.000 3.021 66 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 66 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 66 G C -1.138 173.728 174.900 -0.057 0.000 1.291 66 G CA -0.380 44.689 45.100 -0.052 0.000 0.834 66 G HN 0.524 nan 8.290 nan 0.000 0.564 67 S N -1.535 114.119 115.700 -0.078 0.000 2.570 67 S HA 0.772 5.241 4.470 -0.000 0.000 0.270 67 S C -1.522 173.003 174.600 -0.124 0.000 1.149 67 S CA -0.748 57.403 58.200 -0.082 0.000 0.837 67 S CB 1.586 64.780 63.200 -0.010 0.000 1.124 67 S HN 0.709 nan 8.310 nan 0.000 0.465 68 L N 1.277 122.423 121.223 -0.130 0.000 2.381 68 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 68 L C 0.712 177.562 176.870 -0.033 0.000 0.997 68 L CA -0.931 53.841 54.840 -0.112 0.000 0.818 68 L CB 2.134 44.071 42.059 -0.204 0.000 1.310 68 L HN 1.024 nan 8.230 nan 0.000 0.416 69 G N -0.368 108.460 108.800 0.046 0.000 2.406 69 G HA2 0.396 4.356 3.960 -0.000 0.000 0.251 69 G HA3 0.396 4.356 3.960 -0.000 0.000 0.251 69 G C 0.645 175.577 174.900 0.054 0.000 1.271 69 G CA 0.273 45.442 45.100 0.114 0.000 0.859 69 G HN 0.758 nan 8.290 nan 0.000 0.540 70 T N -1.777 112.778 114.554 0.000 0.000 2.975 70 T HA 0.610 4.960 4.350 -0.000 0.000 0.257 70 T C 0.579 175.300 174.700 0.036 0.000 1.003 70 T CA 0.651 62.759 62.100 0.014 0.000 0.932 70 T CB 0.508 69.370 68.868 -0.009 0.000 1.087 70 T HN 1.473 nan 8.240 nan 0.000 0.512 71 A N 0.425 123.278 122.820 0.055 0.000 2.594 71 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 71 A C -2.170 175.537 177.584 0.205 0.000 1.061 71 A CA -0.799 51.294 52.037 0.094 0.000 0.689 71 A CB 1.363 20.395 19.000 0.054 0.000 1.280 71 A HN 0.373 nan 8.150 nan 0.000 0.406 72 I N 0.492 121.164 120.570 0.171 0.000 2.656 72 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 72 I C -1.244 174.932 176.117 0.100 0.000 1.144 72 I CA -0.248 61.157 61.300 0.177 0.000 1.038 72 I CB 1.951 40.016 38.000 0.109 0.000 1.244 72 I HN 0.943 nan 8.210 nan 0.000 0.420 73 C N 8.590 127.947 119.300 0.094 0.000 2.789 73 C HA 0.816 5.276 4.460 -0.000 0.000 0.324 73 C C -1.209 173.817 174.990 0.061 0.000 1.042 73 C CA -0.245 58.814 59.018 0.068 0.000 1.396 73 C CB -0.432 27.347 27.740 0.065 0.000 1.870 73 C HN 0.696 nan 8.230 nan 0.000 0.470 74 V N 3.299 123.241 119.914 0.046 0.000 2.925 74 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 74 V C 0.036 176.160 176.094 0.049 0.000 1.104 74 V CA -0.298 62.026 62.300 0.039 0.000 0.954 74 V CB 1.537 33.365 31.823 0.008 0.000 1.022 74 V HN 0.753 nan 8.190 nan 0.000 0.427 75 T N -0.101 114.490 114.554 0.060 0.000 2.899 75 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 75 T C -0.368 174.411 174.700 0.132 0.000 1.004 75 T CA -0.213 61.939 62.100 0.087 0.000 1.043 75 T CB 0.908 69.823 68.868 0.079 0.000 1.013 75 T HN 1.121 nan 8.240 nan 0.000 0.518 76 H N 0.845 119.935 119.070 0.034 0.000 3.036 76 H HA 0.358 4.914 4.556 -0.000 0.000 0.295 76 H C 0.586 175.938 175.328 0.040 0.000 1.124 76 H CA -0.651 55.419 56.048 0.037 0.000 1.507 76 H CB 0.913 30.689 29.762 0.025 0.000 1.591 76 H HN 0.922 nan 8.280 nan 0.000 0.510 77 T N 0.939 115.623 114.554 0.217 0.000 2.990 77 T HA 0.480 4.830 4.350 -0.000 0.000 0.250 77 T C 0.611 175.343 174.700 0.054 0.000 1.041 77 T CA 0.204 62.362 62.100 0.096 0.000 1.010 77 T CB 0.740 69.662 68.868 0.089 0.000 1.003 77 T HN 0.400 nan 8.240 nan 0.000 0.499 78 A N 0.568 123.432 122.820 0.075 0.000 2.556 78 A HA 0.909 5.229 4.320 -0.000 0.000 0.294 78 A C -0.667 176.928 177.584 0.019 0.000 1.091 78 A CA -0.746 51.309 52.037 0.029 0.000 0.704 78 A CB 1.284 20.302 19.000 0.030 0.000 1.300 78 A HN 0.641 nan 8.150 nan 0.000 0.406 79 A N 0.313 123.132 122.820 -0.001 0.000 2.303 79 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 79 A C -0.080 177.542 177.584 0.063 0.000 1.149 79 A CA -0.306 51.740 52.037 0.016 0.000 0.822 79 A CB 0.476 19.474 19.000 -0.003 0.000 1.131 79 A HN 0.879 nan 8.150 nan 0.000 0.493 80 T N 4.660 119.289 114.554 0.124 0.000 2.864 80 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 80 T C -2.763 171.983 174.700 0.077 0.000 1.011 80 T CA -0.829 61.326 62.100 0.092 0.000 0.975 80 T CB 1.378 70.316 68.868 0.116 0.000 0.962 80 T HN 0.576 nan 8.240 nan 0.000 0.448 81 P HA 0.363 nan 4.420 nan 0.000 0.276 81 P C -2.833 174.444 177.300 -0.037 0.000 1.252 81 P CA -1.926 61.181 63.100 0.012 0.000 0.802 81 P CB -0.308 31.391 31.700 -0.001 0.000 1.035 82 P HA 0.105 nan 4.420 nan 0.000 0.267 82 P C 1.028 178.258 177.300 -0.116 0.000 1.200 82 P CA 1.217 64.254 63.100 -0.105 0.000 0.772 82 P CB -0.125 31.526 31.700 -0.082 0.000 0.855 83 G N 0.969 109.668 108.800 -0.167 0.000 2.232 83 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 83 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 83 G C -0.069 174.739 174.900 -0.153 0.000 0.996 83 G CA -0.416 44.595 45.100 -0.149 0.000 0.626 83 G HN 0.445 nan 8.290 nan 0.000 0.509 84 L N 1.681 122.809 121.223 -0.158 0.000 2.399 84 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 84 L C 0.507 177.256 176.870 -0.203 0.000 1.114 84 L CA -0.377 54.372 54.840 -0.151 0.000 0.804 84 L CB 1.241 43.225 42.059 -0.124 0.000 1.146 84 L HN 0.096 nan 8.230 nan 0.000 0.451 85 T N 1.648 116.103 114.554 -0.165 0.000 2.743 85 T HA 0.297 4.647 4.350 -0.000 0.000 0.293 85 T C -0.062 174.556 174.700 -0.137 0.000 0.945 85 T CA -0.431 61.564 62.100 -0.176 0.000 1.030 85 T CB 1.169 69.957 68.868 -0.134 0.000 0.912 85 T HN 0.177 nan 8.240 nan 0.000 0.483 86 V N 4.720 124.542 119.914 -0.153 0.000 2.432 86 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 86 V C 0.698 176.756 176.094 -0.059 0.000 1.046 86 V CA -0.428 61.818 62.300 -0.091 0.000 0.945 86 V CB 1.004 32.758 31.823 -0.115 0.000 0.992 86 V HN 0.922 nan 8.190 nan 0.000 0.471 87 T N 5.357 119.899 114.554 -0.019 0.000 2.733 87 T HA 0.426 4.776 4.350 -0.000 0.000 0.294 87 T C -0.121 174.569 174.700 -0.017 0.000 0.956 87 T CA -0.226 61.850 62.100 -0.040 0.000 0.987 87 T CB 1.139 69.993 68.868 -0.024 0.000 0.920 87 T HN 0.348 nan 8.240 nan 0.000 0.470 88 V N 4.435 124.318 119.914 -0.052 0.000 2.439 88 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 88 V C 0.514 176.569 176.094 -0.064 0.000 1.039 88 V CA -0.593 61.694 62.300 -0.021 0.000 0.913 88 V CB 1.638 33.470 31.823 0.016 0.000 0.983 88 V HN 0.900 nan 8.190 nan 0.000 0.460 89 T N 4.581 119.120 114.554 -0.025 0.000 2.771 89 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 89 T C -0.030 174.697 174.700 0.046 0.000 0.982 89 T CA -0.269 61.821 62.100 -0.017 0.000 0.978 89 T CB 1.382 70.251 68.868 0.002 0.000 0.930 89 T HN 0.872 nan 8.240 nan 0.000 0.447 90 A N 3.246 126.116 122.820 0.083 0.000 2.291 90 A HA 0.637 4.957 4.320 -0.000 0.000 0.311 90 A C -0.193 177.610 177.584 0.365 0.000 1.224 90 A CA -0.730 51.422 52.037 0.191 0.000 0.821 90 A CB 0.722 19.730 19.000 0.013 0.000 1.172 90 A HN 0.801 nan 8.150 nan 0.000 0.494 91 E N 2.889 123.324 120.200 0.391 0.000 2.158 91 E HA 0.436 4.786 4.350 -0.000 0.000 0.271 91 E C -1.414 175.345 176.600 0.265 0.000 0.911 91 E CA -0.764 55.822 56.400 0.310 0.000 0.767 91 E CB 1.246 31.039 29.700 0.155 0.000 1.120 91 E HN 0.620 nan 8.360 nan 0.000 0.405 92 L N 5.211 126.444 121.223 0.016 0.000 2.360 92 L HA 0.215 4.554 4.340 -0.000 0.000 0.276 92 L C 0.816 177.506 176.870 -0.300 0.000 1.121 92 L CA 0.598 55.133 54.840 -0.509 0.000 0.845 92 L CB 0.481 42.124 42.059 -0.694 0.000 1.143 92 L HN 0.663 nan 8.230 nan 0.000 0.452 93 R N 1.964 122.269 120.500 -0.325 0.000 2.167 93 R HA 0.271 4.611 4.340 -0.000 0.000 0.201 93 R C -0.195 175.988 176.300 -0.194 0.000 1.024 93 R CA 0.729 56.719 56.100 -0.183 0.000 1.053 93 R CB 0.334 30.566 30.300 -0.114 0.000 0.987 93 R HN 0.790 nan 8.270 nan 0.000 0.493 94 S N -0.807 114.734 115.700 -0.266 0.000 2.552 94 S HA 0.454 4.924 4.470 -0.000 0.000 0.272 94 S C -1.109 173.336 174.600 -0.258 0.000 1.150 94 S CA -0.955 57.117 58.200 -0.213 0.000 0.849 94 S CB 2.201 65.315 63.200 -0.143 0.000 1.113 94 S HN -0.140 nan 8.310 nan 0.000 0.458 95 V N 1.579 121.374 119.914 -0.198 0.000 2.577 95 V HA 0.613 4.733 4.120 -0.000 0.000 0.303 95 V C -0.800 175.226 176.094 -0.114 0.000 1.042 95 V CA -0.480 61.716 62.300 -0.173 0.000 0.872 95 V CB 1.534 33.251 31.823 -0.178 0.000 0.998 95 V HN 1.002 nan 8.190 nan 0.000 0.423 96 E N 3.457 123.603 120.200 -0.090 0.000 2.873 96 E HA 0.547 4.897 4.350 -0.000 0.000 0.232 96 E C 0.758 177.330 176.600 -0.046 0.000 1.123 96 E CA 0.241 56.604 56.400 -0.062 0.000 0.809 96 E CB 1.450 31.117 29.700 -0.055 0.000 1.366 96 E HN 1.025 nan 8.360 nan 0.000 0.400 97 G N 2.406 111.181 108.800 -0.041 0.000 2.574 97 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.301 97 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.301 97 G C 0.870 175.756 174.900 -0.024 0.000 1.166 97 G CA 0.440 45.525 45.100 -0.026 0.000 0.971 97 G HN 0.512 nan 8.290 nan 0.000 0.542 98 R N 1.718 122.210 120.500 -0.014 0.000 2.275 98 R HA 0.400 4.740 4.340 -0.000 0.000 0.199 98 R C 1.705 177.996 176.300 -0.016 0.000 0.989 98 R CA 1.139 57.234 56.100 -0.008 0.000 1.016 98 R CB -0.081 30.221 30.300 0.004 0.000 0.918 98 R HN 0.757 nan 8.270 nan 0.000 0.473 99 R N 1.634 122.116 120.500 -0.030 0.000 2.265 99 R HA 0.430 4.770 4.340 -0.000 0.000 0.319 99 R C -0.529 175.729 176.300 -0.070 0.000 1.006 99 R CA -0.309 55.768 56.100 -0.039 0.000 0.880 99 R CB 0.035 30.312 30.300 -0.038 0.000 1.077 99 R HN 0.063 nan 8.270 nan 0.000 0.454 100 L N 1.249 122.433 121.223 -0.066 0.000 2.334 100 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 100 L C -0.259 176.493 176.870 -0.195 0.000 1.014 100 L CA -1.148 53.587 54.840 -0.176 0.000 0.815 100 L CB 2.323 44.272 42.059 -0.184 0.000 1.268 100 L HN 0.599 nan 8.230 nan 0.000 0.428 101 S N 0.859 116.356 115.700 -0.339 0.000 2.472 101 S HA 0.652 5.122 4.470 -0.000 0.000 0.303 101 S C -1.334 173.041 174.600 -0.374 0.000 1.099 101 S CA -0.574 57.494 58.200 -0.221 0.000 1.077 101 S CB 1.178 64.302 63.200 -0.126 0.000 1.031 101 S HN 0.435 nan 8.310 nan 0.000 0.487 102 W N 1.523 122.824 121.300 0.000 0.000 2.844 102 W HA 0.573 5.233 4.660 -0.000 0.000 0.340 102 W C 0.131 176.684 176.519 0.058 0.000 1.093 102 W CA -0.937 56.433 57.345 0.042 0.000 1.212 102 W CB 1.051 30.566 29.460 0.090 0.000 1.422 102 W HN 0.443 nan 8.180 nan 0.000 0.515 103 R N 2.404 123.079 120.500 0.292 0.000 2.265 103 R HA 0.621 4.961 4.340 -0.000 0.000 0.319 103 R C -0.945 175.487 176.300 0.220 0.000 1.006 103 R CA -0.444 55.777 56.100 0.201 0.000 0.880 103 R CB 0.805 31.181 30.300 0.125 0.000 1.077 103 R HN 0.486 nan 8.270 nan 0.000 0.454 104 V N 0.395 120.410 119.914 0.168 0.000 2.628 104 V HA 0.760 4.880 4.120 -0.000 0.000 0.306 104 V C -0.566 175.575 176.094 0.080 0.000 1.045 104 V CA -0.714 61.657 62.300 0.118 0.000 0.905 104 V CB 1.803 33.678 31.823 0.088 0.000 0.997 104 V HN 0.719 nan 8.190 nan 0.000 0.436 105 S N 1.736 117.474 115.700 0.062 0.000 2.537 105 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 105 S C -0.711 173.921 174.600 0.054 0.000 1.142 105 S CA 0.176 58.410 58.200 0.058 0.000 0.870 105 S CB 1.722 64.957 63.200 0.058 0.000 1.112 105 S HN 2.007 nan 8.310 nan 0.000 0.466 106 A N 2.459 125.321 122.820 0.071 0.000 2.515 106 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 106 A C -1.496 176.174 177.584 0.142 0.000 1.059 106 A CA -0.445 51.644 52.037 0.086 0.000 0.698 106 A CB 1.465 20.505 19.000 0.067 0.000 1.289 106 A HN 0.960 nan 8.150 nan 0.000 0.404 107 H N 0.359 119.439 119.070 0.016 0.000 2.974 107 H HA 0.503 5.059 4.556 -0.000 0.000 0.366 107 H C -0.908 174.418 175.328 -0.002 0.000 1.155 107 H CA -0.225 55.830 56.048 0.013 0.000 1.186 107 H CB 1.820 31.581 29.762 -0.003 0.000 1.799 107 H HN 0.613 nan 8.280 nan 0.000 0.541 108 D N 2.521 122.705 120.400 -0.361 0.000 2.463 108 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 108 D C 1.458 177.657 176.300 -0.169 0.000 1.174 108 D CA 0.359 54.242 54.000 -0.195 0.000 0.829 108 D CB 0.207 40.922 40.800 -0.142 0.000 0.993 108 D HN 0.914 nan 8.370 nan 0.000 0.497 109 G N -0.622 108.116 108.800 -0.103 0.000 2.320 109 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 109 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 109 G C 0.956 175.878 174.900 0.037 0.000 1.033 109 G CA 0.439 45.588 45.100 0.082 0.000 0.620 109 G HN 0.365 nan 8.290 nan 0.000 0.517 110 V N 0.045 119.867 119.914 -0.153 0.000 2.743 110 V HA 0.309 4.429 4.120 -0.000 0.000 0.237 110 V C 0.678 176.687 176.094 -0.143 0.000 1.113 110 V CA 1.541 63.788 62.300 -0.089 0.000 1.141 110 V CB 0.256 32.036 31.823 -0.072 0.000 0.873 110 V HN 0.379 nan 8.190 nan 0.000 0.486 111 D N 0.043 120.237 120.400 -0.344 0.000 2.527 111 D HA 0.381 5.021 4.640 -0.000 0.000 0.233 111 D C -0.779 175.262 176.300 -0.432 0.000 1.063 111 D CA -0.449 53.409 54.000 -0.237 0.000 0.880 111 D CB 2.522 43.265 40.800 -0.095 0.000 1.457 111 D HN 0.165 nan 8.370 nan 0.000 0.475 112 E N 1.004 121.198 120.200 -0.009 0.000 2.366 112 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 112 E C 0.763 177.399 176.600 0.060 0.000 1.015 112 E CA 0.149 56.633 56.400 0.141 0.000 0.906 112 E CB 0.311 30.121 29.700 0.185 0.000 0.979 112 E HN 0.533 nan 8.360 nan 0.000 0.443 113 I N 1.497 122.113 120.570 0.077 0.000 4.035 113 I HA 0.547 4.717 4.170 -0.000 0.000 0.321 113 I C 0.755 176.979 176.117 0.177 0.000 1.289 113 I CA 0.022 61.406 61.300 0.141 0.000 1.236 113 I CB 0.598 38.700 38.000 0.171 0.000 1.076 113 I HN 0.451 nan 8.210 nan 0.000 0.418 114 G N 0.721 109.583 108.800 0.104 0.000 2.377 114 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 114 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 114 G C -1.306 173.626 174.900 0.055 0.000 1.547 114 G CA 0.064 45.206 45.100 0.070 0.000 0.833 114 G HN 0.484 nan 8.290 nan 0.000 0.583 115 S N -1.101 114.630 115.700 0.052 0.000 2.587 115 S HA 1.009 5.479 4.470 -0.000 0.000 0.269 115 S C 0.103 174.736 174.600 0.056 0.000 1.154 115 S CA 0.363 58.595 58.200 0.055 0.000 0.824 115 S CB 1.598 64.835 63.200 0.062 0.000 1.118 115 S HN 2.757 nan 8.310 nan 0.000 0.462 116 G N 0.521 109.361 108.800 0.066 0.000 2.564 116 G HA2 0.512 4.472 3.960 -0.000 0.000 0.139 116 G HA3 0.512 4.472 3.960 -0.000 0.000 0.139 116 G C -0.720 174.240 174.900 0.099 0.000 1.147 116 G CA 0.327 45.470 45.100 0.073 0.000 1.031 116 G HN 1.962 nan 8.290 nan 0.000 0.482 117 T N -2.462 112.160 114.554 0.114 0.000 2.906 117 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 117 T C -1.097 173.741 174.700 0.230 0.000 1.061 117 T CA -0.433 61.761 62.100 0.156 0.000 1.000 117 T CB 2.271 71.205 68.868 0.111 0.000 1.103 117 T HN 1.057 nan 8.240 nan 0.000 0.486 118 H N 0.849 120.012 119.070 0.155 0.000 2.856 118 H HA 0.472 5.028 4.556 -0.000 0.000 0.355 118 H C -1.516 173.955 175.328 0.239 0.000 1.079 118 H CA -0.555 55.587 56.048 0.157 0.000 1.240 118 H CB 1.967 31.798 29.762 0.115 0.000 1.701 118 H HN 0.705 nan 8.280 nan 0.000 0.527 119 E N 3.581 123.633 120.200 -0.246 0.000 2.199 119 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 119 E C -0.629 175.758 176.600 -0.354 0.000 0.899 119 E CA -0.680 55.609 56.400 -0.185 0.000 0.772 119 E CB 2.126 31.788 29.700 -0.063 0.000 1.155 119 E HN 0.469 nan 8.360 nan 0.000 0.408 120 R N 1.076 121.488 120.500 -0.146 0.000 2.837 120 R HA 0.872 5.212 4.340 -0.000 0.000 0.271 120 R C -1.219 175.068 176.300 -0.022 0.000 0.993 120 R CA -1.336 54.712 56.100 -0.087 0.000 0.931 120 R CB 2.088 32.394 30.300 0.011 0.000 1.206 120 R HN 0.481 nan 8.270 nan 0.000 0.474 121 A N 1.519 124.322 122.820 -0.029 0.000 2.343 121 A HA 0.492 4.812 4.320 -0.000 0.000 0.316 121 A C -0.388 177.179 177.584 -0.029 0.000 1.104 121 A CA -0.695 51.327 52.037 -0.025 0.000 0.768 121 A CB 1.390 20.372 19.000 -0.031 0.000 1.213 121 A HN 0.395 nan 8.150 nan 0.000 0.456 122 V N 3.593 123.502 119.914 -0.008 0.000 2.585 122 V HA 0.275 4.395 4.120 -0.000 0.000 0.296 122 V C 0.292 176.376 176.094 -0.016 0.000 1.035 122 V CA 0.587 62.884 62.300 -0.006 0.000 1.084 122 V CB 0.135 31.968 31.823 0.017 0.000 0.953 122 V HN 0.722 nan 8.190 nan 0.000 0.483 123 I N 1.261 121.810 120.570 -0.036 0.000 2.785 123 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 123 I C -0.232 175.912 176.117 0.045 0.000 1.069 123 I CA -0.909 60.383 61.300 -0.014 0.000 1.045 123 I CB 2.022 39.929 38.000 -0.155 0.000 1.236 123 I HN 0.535 nan 8.210 nan 0.000 0.429 124 H N 5.093 124.181 119.070 0.030 0.000 2.782 124 H HA 0.333 4.889 4.556 -0.000 0.000 0.285 124 H C 0.367 175.748 175.328 0.088 0.000 1.093 124 H CA 0.047 56.125 56.048 0.050 0.000 1.410 124 H CB 1.593 31.387 29.762 0.054 0.000 1.439 124 H HN 0.799 nan 8.280 nan 0.000 0.469 125 L N 3.438 124.626 121.223 -0.059 0.000 2.042 125 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 125 L C 2.113 179.093 176.870 0.184 0.000 1.076 125 L CA 1.238 56.116 54.840 0.063 0.000 0.749 125 L CB -0.018 42.027 42.059 -0.023 0.000 0.893 125 L HN 0.515 nan 8.230 nan 0.000 0.432 126 E N -0.007 120.300 120.200 0.178 0.000 2.158 126 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 126 E C 2.093 178.836 176.600 0.238 0.000 0.982 126 E CA 0.812 57.335 56.400 0.205 0.000 0.823 126 E CB 0.092 29.901 29.700 0.180 0.000 0.766 126 E HN 0.273 nan 8.360 nan 0.000 0.468 127 K N -0.540 120.087 120.400 0.378 0.000 2.057 127 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 127 K C 2.070 178.772 176.600 0.171 0.000 1.049 127 K CA 1.215 57.610 56.287 0.179 0.000 0.931 127 K CB -0.296 32.255 32.500 0.086 0.000 0.714 127 K HN 0.145 nan 8.250 nan 0.000 0.440 128 F N 2.768 122.779 119.950 0.101 0.000 2.146 128 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 128 F C 1.745 177.570 175.800 0.042 0.000 1.096 128 F CA 1.232 59.268 58.000 0.060 0.000 1.275 128 F CB -0.159 38.875 39.000 0.058 0.000 1.008 128 F HN -0.002 nan 8.300 nan 0.000 0.480 129 N N 0.949 119.671 118.700 0.038 0.000 2.166 129 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 129 N C 2.010 177.454 175.510 -0.109 0.000 1.019 129 N CA 1.431 54.444 53.050 -0.062 0.000 0.856 129 N CB -0.806 37.712 38.487 0.052 0.000 0.993 129 N HN 0.430 nan 8.380 nan 0.000 0.426 130 A N 1.493 124.281 122.820 -0.053 0.000 1.969 130 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 130 A C 2.179 179.706 177.584 -0.094 0.000 1.169 130 A CA 1.054 53.060 52.037 -0.051 0.000 0.635 130 A CB -0.169 18.822 19.000 -0.014 0.000 0.810 130 A HN 0.088 nan 8.150 nan 0.000 0.445 131 K N -0.257 120.057 120.400 -0.143 0.000 2.025 131 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 131 K C 1.992 178.455 176.600 -0.227 0.000 1.049 131 K CA 1.393 57.577 56.287 -0.173 0.000 0.933 131 K CB -0.656 31.727 32.500 -0.195 0.000 0.714 131 K HN 0.330 nan 8.250 nan 0.000 0.438 132 V N 1.696 121.389 119.914 -0.369 0.000 2.392 132 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 132 V C 2.396 178.391 176.094 -0.164 0.000 1.059 132 V CA 1.658 63.765 62.300 -0.321 0.000 1.051 132 V CB -0.483 31.093 31.823 -0.413 0.000 0.658 132 V HN 0.319 nan 8.190 nan 0.000 0.455 133 R N -0.391 120.032 120.500 -0.128 0.000 2.096 133 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 133 R C 2.342 178.604 176.300 -0.063 0.000 1.127 133 R CA 1.440 57.495 56.100 -0.075 0.000 0.968 133 R CB -0.366 29.900 30.300 -0.055 0.000 0.861 133 R HN 0.580 nan 8.270 nan 0.000 0.440 134 Q N 0.734 120.492 119.800 -0.070 0.000 2.308 134 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 134 Q C 1.468 177.440 176.000 -0.047 0.000 0.985 134 Q CA 1.719 57.491 55.803 -0.053 0.000 0.881 134 Q CB 0.076 28.782 28.738 -0.054 0.000 0.917 134 Q HN 0.410 nan 8.270 nan 0.000 0.443 135 K N -0.638 119.729 120.400 -0.057 0.000 2.402 135 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 135 K C 0.252 176.830 176.600 -0.036 0.000 1.056 135 K CA 0.101 56.362 56.287 -0.043 0.000 1.069 135 K CB 0.553 33.026 32.500 -0.043 0.000 0.888 135 K HN -0.060 nan 8.250 nan 0.000 0.546 136 T N 1.096 115.626 114.554 -0.040 0.000 2.919 136 T HA 0.363 4.713 4.350 -0.000 0.000 0.302 136 T C -1.895 172.792 174.700 -0.020 0.000 1.031 136 T CA -1.157 60.926 62.100 -0.028 0.000 1.127 136 T CB 0.660 69.510 68.868 -0.029 0.000 0.952 136 T HN 0.021 nan 8.240 nan 0.000 0.540 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726