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 3k90_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASELTPEER SELKNSIAEF HTYQLDPGSC SSLHAQRIHA PPELVWSIVR DATA SEQUENCE RFDKPQTYKH FIKSCSVEQN FEMRVGCTRD VIVISGLPAN TSTERLDILD DATA SEQUENCE DERRVTGFSI IGGEHRLTNY KSVTTVHRFE KENRIWTVVL ESYVVDMPXX DATA SEQUENCE XXEDDTRMFA DTVVKLNLQK LATVAEAMAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.429 124.261 122.820 0.020 0.000 2.015 2 A HA 0.141 4.458 4.320 -0.005 0.000 0.219 2 A C 2.133 179.731 177.584 0.024 0.000 1.163 2 A CA 2.422 54.470 52.037 0.017 0.000 0.646 2 A CB -0.764 18.254 19.000 0.030 0.000 0.806 2 A HN 1.853 nan 8.150 nan 0.000 0.448 3 S N -1.400 114.323 115.700 0.037 0.000 2.605 3 S HA 0.438 4.905 4.470 -0.005 0.000 0.217 3 S C 0.421 175.048 174.600 0.045 0.000 0.958 3 S CA 0.622 58.855 58.200 0.055 0.000 0.919 3 S CB -0.375 62.869 63.200 0.074 0.000 0.780 3 S HN 0.767 nan 8.310 nan 0.000 0.507 4 E N 1.445 121.660 120.200 0.024 0.000 2.182 4 E HA 0.645 4.992 4.350 -0.005 0.000 0.258 4 E C -0.444 176.155 176.600 -0.002 0.000 0.879 4 E CA -0.849 55.558 56.400 0.012 0.000 0.754 4 E CB 0.441 30.146 29.700 0.009 0.000 1.162 4 E HN 0.505 nan 8.360 nan 0.000 0.419 5 L N 1.916 123.137 121.223 -0.004 0.000 2.467 5 L HA 0.364 4.701 4.340 -0.005 0.000 0.270 5 L C 1.559 178.415 176.870 -0.024 0.000 1.205 5 L CA -0.229 54.600 54.840 -0.018 0.000 0.828 5 L CB 1.045 43.097 42.059 -0.012 0.000 1.101 5 L HN 0.821 nan 8.230 nan 0.000 0.479 6 T N -1.354 113.177 114.554 -0.039 0.000 2.847 6 T HA 0.290 4.636 4.350 -0.005 0.000 0.279 6 T C -1.907 172.784 174.700 -0.014 0.000 0.984 6 T CA -1.657 60.425 62.100 -0.030 0.000 0.988 6 T CB 1.262 70.107 68.868 -0.038 0.000 1.040 6 T HN 0.367 nan 8.240 nan 0.000 0.528 7 P HA 0.041 nan 4.420 nan 0.000 0.221 7 P C 1.228 178.543 177.300 0.025 0.000 1.150 7 P CA 0.795 63.901 63.100 0.010 0.000 0.800 7 P CB 0.082 31.788 31.700 0.011 0.000 0.787 8 E N 0.063 120.282 120.200 0.031 0.000 2.107 8 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 8 E C 1.838 178.493 176.600 0.091 0.000 0.982 8 E CA 0.844 57.284 56.400 0.067 0.000 0.809 8 E CB -0.285 29.466 29.700 0.084 0.000 0.756 8 E HN 0.433 nan 8.360 nan 0.000 0.459 9 E N 0.424 120.625 120.200 0.002 0.000 2.047 9 E HA -0.171 4.175 4.350 -0.005 0.000 0.191 9 E C 2.463 179.125 176.600 0.103 0.000 0.987 9 E CA 1.402 57.766 56.400 -0.060 0.000 0.799 9 E CB -0.112 29.416 29.700 -0.286 0.000 0.752 9 E HN 0.181 nan 8.360 nan 0.000 0.449 10 R N 0.763 121.288 120.500 0.042 0.000 2.148 10 R HA -0.045 4.292 4.340 -0.005 0.000 0.227 10 R C 2.148 178.474 176.300 0.043 0.000 1.103 10 R CA 1.645 57.767 56.100 0.036 0.000 0.983 10 R CB -1.168 29.140 30.300 0.014 0.000 0.874 10 R HN 0.041 nan 8.270 nan 0.000 0.451 11 S N 0.472 116.205 115.700 0.054 0.000 2.371 11 S HA -0.133 4.334 4.470 -0.005 0.000 0.224 11 S C 2.058 176.688 174.600 0.049 0.000 1.029 11 S CA 1.266 59.493 58.200 0.045 0.000 0.978 11 S CB -0.100 63.127 63.200 0.046 0.000 0.833 11 S HN 0.781 nan 8.310 nan 0.000 0.466 12 E N 1.157 121.412 120.200 0.091 0.000 2.106 12 E HA -0.065 4.282 4.350 -0.005 0.000 0.192 12 E C 1.408 178.012 176.600 0.005 0.000 0.984 12 E CA 0.853 57.290 56.400 0.062 0.000 0.806 12 E CB -0.206 29.575 29.700 0.136 0.000 0.750 12 E HN 0.207 nan 8.360 nan 0.000 0.458 13 L N 1.099 122.338 121.223 0.026 0.000 2.599 13 L HA 0.119 4.455 4.340 -0.005 0.000 0.230 13 L C 1.927 178.785 176.870 -0.021 0.000 1.141 13 L CA 1.002 55.809 54.840 -0.054 0.000 0.877 13 L CB -0.630 41.391 42.059 -0.063 0.000 1.009 13 L HN 0.151 nan 8.230 nan 0.000 0.447 14 K N -0.023 120.376 120.400 -0.002 0.000 2.074 14 K HA -0.224 4.093 4.320 -0.005 0.000 0.209 14 K C 1.721 178.316 176.600 -0.007 0.000 1.048 14 K CA 1.524 57.810 56.287 -0.002 0.000 0.926 14 K CB 0.135 32.633 32.500 -0.003 0.000 0.713 14 K HN 0.406 nan 8.250 nan 0.000 0.444 15 N N 0.262 118.954 118.700 -0.014 0.000 2.080 15 N HA -0.104 4.633 4.740 -0.005 0.000 0.189 15 N C 1.916 177.423 175.510 -0.004 0.000 1.036 15 N CA 1.465 54.502 53.050 -0.023 0.000 0.846 15 N CB -0.362 38.111 38.487 -0.024 0.000 1.015 15 N HN 0.128 nan 8.380 nan 0.000 0.423 16 S N 1.471 117.206 115.700 0.058 0.000 2.368 16 S HA -0.022 4.445 4.470 -0.005 0.000 0.225 16 S C 2.184 176.925 174.600 0.235 0.000 1.030 16 S CA 0.659 58.984 58.200 0.209 0.000 0.999 16 S CB -0.231 63.141 63.200 0.287 0.000 0.844 16 S HN 0.241 nan 8.310 nan 0.000 0.459 17 I N 1.723 122.399 120.570 0.176 0.000 2.163 17 I HA -0.265 3.902 4.170 -0.005 0.000 0.243 17 I C 2.666 178.812 176.117 0.049 0.000 1.085 17 I CA 1.262 62.675 61.300 0.189 0.000 1.347 17 I CB -0.454 37.601 38.000 0.091 0.000 1.044 17 I HN 0.277 nan 8.210 nan 0.000 0.408 18 A N -0.108 122.696 122.820 -0.027 0.000 1.933 18 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 18 A C 2.306 179.769 177.584 -0.201 0.000 1.175 18 A CA 1.993 53.969 52.037 -0.100 0.000 0.628 18 A CB -0.571 18.376 19.000 -0.088 0.000 0.814 18 A HN 0.521 nan 8.150 nan 0.000 0.444 19 E N -1.753 118.284 120.200 -0.272 0.000 2.051 19 E HA -0.083 4.263 4.350 -0.005 0.000 0.189 19 E C 1.171 177.328 176.600 -0.739 0.000 0.979 19 E CA 1.205 57.266 56.400 -0.565 0.000 0.803 19 E CB -0.067 29.156 29.700 -0.794 0.000 0.761 19 E HN 0.614 nan 8.360 nan 0.000 0.451 20 F N -1.701 118.067 119.950 -0.303 0.000 2.712 20 F HA 0.205 4.729 4.527 -0.004 0.000 0.297 20 F C 1.385 176.773 175.800 -0.686 0.000 1.114 20 F CA 0.046 57.736 58.000 -0.516 0.000 1.305 20 F CB 0.625 39.229 39.000 -0.660 0.000 1.086 20 F HN 0.060 nan 8.300 nan 0.000 0.599 21 H N -0.426 118.600 119.070 -0.073 0.000 2.581 21 H HA 0.292 4.844 4.556 -0.005 0.000 0.275 21 H C 0.073 175.203 175.328 -0.331 0.000 1.126 21 H CA 0.358 56.329 56.048 -0.129 0.000 1.097 21 H CB 0.011 29.814 29.762 0.068 0.000 1.626 21 H HN 0.046 nan 8.280 nan 0.000 0.565 22 T N -1.562 112.698 114.554 -0.489 0.000 2.841 22 T HA 0.588 4.935 4.350 -0.005 0.000 0.283 22 T C -0.789 173.563 174.700 -0.579 0.000 1.000 22 T CA -0.711 61.170 62.100 -0.366 0.000 0.977 22 T CB 1.906 70.671 68.868 -0.172 0.000 0.979 22 T HN -0.016 nan 8.240 nan 0.000 0.446 23 Y N 1.278 121.565 120.300 -0.021 0.000 2.425 23 Y HA 0.408 4.955 4.550 -0.005 0.000 0.344 23 Y C 0.177 176.063 175.900 -0.024 0.000 0.969 23 Y CA -1.210 56.874 58.100 -0.026 0.000 1.052 23 Y CB 2.200 40.639 38.460 -0.034 0.000 1.215 23 Y HN 0.728 nan 8.280 nan 0.000 0.451 24 Q N 2.962 122.839 119.800 0.129 0.000 2.406 24 Q HA 0.534 4.870 4.340 -0.005 0.000 0.242 24 Q C -1.579 174.469 176.000 0.080 0.000 1.036 24 Q CA -0.516 55.331 55.803 0.074 0.000 0.904 24 Q CB 0.519 29.280 28.738 0.037 0.000 1.244 24 Q HN 0.581 nan 8.270 nan 0.000 0.478 25 L N 3.314 124.575 121.223 0.063 0.000 2.260 25 L HA 0.260 4.597 4.340 -0.005 0.000 0.289 25 L C -0.104 176.782 176.870 0.027 0.000 1.057 25 L CA -0.459 54.405 54.840 0.040 0.000 0.811 25 L CB 0.720 42.792 42.059 0.022 0.000 1.184 25 L HN 0.549 nan 8.230 nan 0.000 0.429 26 D N 5.330 125.744 120.400 0.025 0.000 2.443 26 D HA 0.087 4.724 4.640 -0.005 0.000 0.239 26 D C -2.010 174.301 176.300 0.018 0.000 1.136 26 D CA -0.865 53.148 54.000 0.021 0.000 0.879 26 D CB 0.437 41.250 40.800 0.022 0.000 1.195 26 D HN 0.264 nan 8.370 nan 0.000 0.443 27 P HA 0.068 nan 4.420 nan 0.000 0.268 27 P C 0.807 178.119 177.300 0.019 0.000 1.208 27 P CA 0.053 63.163 63.100 0.017 0.000 0.777 27 P CB 0.597 32.307 31.700 0.015 0.000 0.875 28 G N 0.490 109.302 108.800 0.021 0.000 2.179 28 G HA2 -0.203 3.753 3.960 -0.005 0.000 0.260 28 G HA3 -0.203 3.753 3.960 -0.005 0.000 0.260 28 G C 0.158 175.076 174.900 0.029 0.000 0.977 28 G CA 0.397 45.512 45.100 0.025 0.000 0.641 28 G HN 0.970 nan 8.290 nan 0.000 0.533 29 S N -1.027 114.686 115.700 0.022 0.000 2.566 29 S HA 0.817 5.284 4.470 -0.005 0.000 0.298 29 S C 0.049 174.651 174.600 0.004 0.000 1.083 29 S CA -0.087 58.123 58.200 0.016 0.000 0.978 29 S CB 2.762 65.963 63.200 0.001 0.000 1.073 29 S HN 1.833 nan 8.310 nan 0.000 0.491 30 C N 0.796 120.097 119.300 0.000 0.000 2.898 30 C HA 0.993 5.450 4.460 -0.005 0.000 0.304 30 C C -0.147 174.766 174.990 -0.128 0.000 1.237 30 C CA -0.346 58.655 59.018 -0.028 0.000 1.529 30 C CB 0.809 28.564 27.740 0.026 0.000 2.021 30 C HN 1.244 nan 8.230 nan 0.000 0.474 31 S N 1.127 116.691 115.700 -0.226 0.000 2.634 31 S HA 0.909 5.376 4.470 -0.005 0.000 0.296 31 S C -0.746 173.568 174.600 -0.477 0.000 1.104 31 S CA -0.314 57.599 58.200 -0.477 0.000 0.920 31 S CB 1.697 64.592 63.200 -0.509 0.000 1.111 31 S HN 2.032 nan 8.310 nan 0.000 0.493 32 S N 0.771 116.035 115.700 -0.727 0.000 2.537 32 S HA 0.618 5.085 4.470 -0.005 0.000 0.271 32 S C -1.995 172.367 174.600 -0.397 0.000 1.148 32 S CA -0.783 57.092 58.200 -0.542 0.000 0.868 32 S CB 1.422 64.303 63.200 -0.531 0.000 1.115 32 S HN 1.003 nan 8.310 nan 0.000 0.461 33 L N 4.753 125.781 121.223 -0.325 0.000 2.386 33 L HA 0.688 5.024 4.340 -0.005 0.000 0.271 33 L C -1.541 175.096 176.870 -0.388 0.000 0.993 33 L CA -0.336 54.386 54.840 -0.197 0.000 0.819 33 L CB 1.713 43.723 42.059 -0.081 0.000 1.294 33 L HN 0.916 nan 8.230 nan 0.000 0.414 34 H N 3.019 122.102 119.070 0.022 0.000 2.747 34 H HA 0.769 5.322 4.556 -0.004 0.000 0.371 34 H C -0.932 174.409 175.328 0.022 0.000 1.161 34 H CA -0.659 55.416 56.048 0.045 0.000 1.167 34 H CB 2.374 32.196 29.762 0.101 0.000 1.732 34 H HN 0.775 nan 8.280 nan 0.000 0.544 35 A N 1.704 124.612 122.820 0.148 0.000 2.435 35 A HA 0.502 4.819 4.320 -0.005 0.000 0.304 35 A C -1.020 176.626 177.584 0.103 0.000 1.064 35 A CA -0.635 51.461 52.037 0.098 0.000 0.727 35 A CB 2.368 21.399 19.000 0.053 0.000 1.284 35 A HN 0.563 nan 8.150 nan 0.000 0.415 36 Q N 0.873 120.730 119.800 0.096 0.000 2.275 36 Q HA 0.437 4.773 4.340 -0.005 0.000 0.258 36 Q C -0.912 175.128 176.000 0.067 0.000 0.960 36 Q CA -0.271 55.578 55.803 0.077 0.000 0.801 36 Q CB 1.340 30.127 28.738 0.082 0.000 1.302 36 Q HN 0.788 nan 8.270 nan 0.000 0.433 37 R N 4.213 124.729 120.500 0.026 0.000 2.390 37 R HA 0.575 4.912 4.340 -0.005 0.000 0.291 37 R C -0.818 175.425 176.300 -0.096 0.000 1.070 37 R CA -0.145 55.948 56.100 -0.012 0.000 1.014 37 R CB 0.598 30.841 30.300 -0.094 0.000 1.007 37 R HN 0.745 nan 8.270 nan 0.000 0.466 38 I N 4.654 125.180 120.570 -0.074 0.000 2.439 38 I HA 0.185 4.352 4.170 -0.005 0.000 0.285 38 I C -0.346 175.725 176.117 -0.076 0.000 1.021 38 I CA -0.879 60.380 61.300 -0.068 0.000 1.091 38 I CB 1.823 39.845 38.000 0.037 0.000 1.242 38 I HN 0.598 nan 8.210 nan 0.000 0.439 39 H N 6.155 125.305 119.070 0.133 0.000 2.998 39 H HA 0.597 5.150 4.556 -0.006 0.000 0.241 39 H C -0.097 175.305 175.328 0.124 0.000 1.852 39 H CA -0.056 56.075 56.048 0.139 0.000 1.419 39 H CB 0.122 29.920 29.762 0.060 0.000 1.793 39 H HN 0.710 nan 8.280 nan 0.000 0.553 40 A N 2.980 125.923 122.820 0.205 0.000 2.601 40 A HA 0.524 4.841 4.320 -0.005 0.000 0.291 40 A C -2.943 174.723 177.584 0.136 0.000 1.075 40 A CA -1.645 50.480 52.037 0.147 0.000 0.671 40 A CB 1.377 20.439 19.000 0.104 0.000 1.277 40 A HN 0.102 nan 8.150 nan 0.000 0.417 41 P HA 0.323 nan 4.420 nan 0.000 0.275 41 P C -2.145 175.199 177.300 0.072 0.000 1.227 41 P CA -1.204 61.946 63.100 0.083 0.000 0.781 41 P CB 0.408 32.148 31.700 0.067 0.000 0.906 42 P HA -0.175 nan 4.420 nan 0.000 0.220 42 P C 1.334 178.686 177.300 0.087 0.000 1.148 42 P CA 1.286 64.414 63.100 0.048 0.000 0.803 42 P CB -0.181 31.510 31.700 -0.014 0.000 0.782 43 E N 0.106 120.352 120.200 0.077 0.000 2.106 43 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 43 E C 1.899 178.575 176.600 0.127 0.000 0.984 43 E CA 1.042 57.514 56.400 0.120 0.000 0.806 43 E CB -1.347 28.400 29.700 0.078 0.000 0.750 43 E HN 0.196 nan 8.360 nan 0.000 0.458 44 L N 1.418 122.691 121.223 0.083 0.000 2.027 44 L HA -0.083 4.254 4.340 -0.005 0.000 0.206 44 L C 2.462 179.358 176.870 0.044 0.000 1.074 44 L CA 1.191 56.064 54.840 0.055 0.000 0.745 44 L CB -0.506 41.582 42.059 0.048 0.000 0.898 44 L HN -0.045 nan 8.230 nan 0.000 0.433 45 V N -0.745 119.208 119.914 0.065 0.000 2.343 45 V HA -0.322 3.795 4.120 -0.005 0.000 0.247 45 V C 2.225 178.353 176.094 0.056 0.000 1.051 45 V CA 2.207 64.533 62.300 0.043 0.000 1.036 45 V CB -0.997 30.863 31.823 0.063 0.000 0.654 45 V HN 0.742 nan 8.190 nan 0.000 0.451 46 W N 1.419 122.675 121.300 -0.074 0.000 2.388 46 W HA -0.221 4.437 4.660 -0.003 0.000 0.294 46 W C 2.656 179.136 176.519 -0.065 0.000 1.212 46 W CA 1.769 59.065 57.345 -0.081 0.000 1.271 46 W CB -0.160 29.256 29.460 -0.073 0.000 1.126 46 W HN 0.504 nan 8.180 nan 0.000 0.535 47 S N 0.468 116.092 115.700 -0.127 0.000 2.419 47 S HA -0.215 4.252 4.470 -0.005 0.000 0.233 47 S C 1.645 176.103 174.600 -0.237 0.000 1.016 47 S CA 1.455 59.527 58.200 -0.212 0.000 0.974 47 S CB -0.787 62.378 63.200 -0.058 0.000 0.786 47 S HN 0.346 nan 8.310 nan 0.000 0.492 48 I N 0.523 120.968 120.570 -0.209 0.000 2.385 48 I HA 0.013 4.180 4.170 -0.005 0.000 0.244 48 I C 2.498 178.412 176.117 -0.339 0.000 1.089 48 I CA 0.475 61.658 61.300 -0.196 0.000 1.410 48 I CB -0.357 37.554 38.000 -0.148 0.000 1.117 48 I HN 0.157 nan 8.210 nan 0.000 0.429 49 V N 2.190 121.818 119.914 -0.477 0.000 2.490 49 V HA -0.254 3.863 4.120 -0.005 0.000 0.250 49 V C 2.600 178.400 176.094 -0.489 0.000 1.061 49 V CA 2.146 64.094 62.300 -0.587 0.000 1.064 49 V CB -0.781 30.831 31.823 -0.351 0.000 0.670 49 V HN 0.505 nan 8.190 nan 0.000 0.461 50 R N 0.477 120.505 120.500 -0.786 0.000 2.276 50 R HA -0.024 4.313 4.340 -0.005 0.000 0.203 50 R C 1.147 177.276 176.300 -0.286 0.000 1.017 50 R CA 0.420 56.027 56.100 -0.821 0.000 1.010 50 R CB -0.279 29.186 30.300 -1.392 0.000 0.900 50 R HN 0.327 nan 8.270 nan 0.000 0.469 51 R N 1.412 121.813 120.500 -0.166 0.000 2.893 51 R HA 0.037 4.374 4.340 -0.005 0.000 0.243 51 R C 0.023 176.371 176.300 0.081 0.000 1.481 51 R CA -0.365 55.728 56.100 -0.013 0.000 1.250 51 R CB -0.032 30.251 30.300 -0.028 0.000 1.213 51 R HN 0.176 nan 8.270 nan 0.000 0.609 52 F N 2.766 122.713 119.950 -0.004 0.000 2.161 52 F HA -0.252 4.273 4.527 -0.003 0.000 0.300 52 F C 1.887 177.636 175.800 -0.084 0.000 1.089 52 F CA 2.038 60.040 58.000 0.003 0.000 1.282 52 F CB 0.209 39.266 39.000 0.095 0.000 1.010 52 F HN 0.456 nan 8.300 nan 0.000 0.485 53 D N -0.472 119.851 120.400 -0.127 0.000 2.347 53 D HA -0.106 4.531 4.640 -0.005 0.000 0.215 53 D C 0.485 176.605 176.300 -0.300 0.000 0.976 53 D CA 0.646 54.420 54.000 -0.376 0.000 0.884 53 D CB -0.500 39.992 40.800 -0.513 0.000 0.915 53 D HN 0.297 nan 8.370 nan 0.000 0.526 54 K N 1.039 121.320 120.400 -0.199 0.000 3.022 54 K HA 0.206 4.523 4.320 -0.005 0.000 0.178 54 K C -1.985 174.504 176.600 -0.184 0.000 1.089 54 K CA -1.394 54.790 56.287 -0.171 0.000 0.916 54 K CB 2.006 34.447 32.500 -0.099 0.000 1.159 54 K HN -0.045 nan 8.250 nan 0.000 0.592 55 P HA -0.170 nan 4.420 nan 0.000 0.221 55 P C 0.555 177.473 177.300 -0.636 0.000 1.150 55 P CA 1.082 63.847 63.100 -0.558 0.000 0.800 55 P CB 0.390 31.756 31.700 -0.557 0.000 0.787 56 Q N 0.205 119.774 119.800 -0.385 0.000 2.368 56 Q HA -0.116 4.221 4.340 -0.005 0.000 0.210 56 Q C 2.055 177.896 176.000 -0.265 0.000 0.982 56 Q CA 2.099 57.718 55.803 -0.306 0.000 0.884 56 Q CB -1.865 26.749 28.738 -0.207 0.000 0.933 56 Q HN 0.410 nan 8.270 nan 0.000 0.460 57 T N -2.277 112.157 114.554 -0.200 0.000 2.962 57 T HA -0.172 4.175 4.350 -0.005 0.000 0.270 57 T C 1.184 175.874 174.700 -0.017 0.000 1.088 57 T CA 1.308 63.367 62.100 -0.069 0.000 1.127 57 T CB -0.302 68.580 68.868 0.024 0.000 0.883 57 T HN 0.663 nan 8.240 nan 0.000 0.493 58 Y N -1.127 119.074 120.300 -0.165 0.000 2.666 58 Y HA 0.586 5.134 4.550 -0.005 0.000 0.260 58 Y C 0.027 175.789 175.900 -0.229 0.000 1.089 58 Y CA -1.512 56.483 58.100 -0.176 0.000 1.246 58 Y CB 0.453 38.846 38.460 -0.111 0.000 1.353 58 Y HN -0.066 nan 8.280 nan 0.000 0.558 59 K N 1.678 121.707 120.400 -0.618 0.000 2.207 59 K HA 0.317 4.634 4.320 -0.005 0.000 0.255 59 K C -0.713 175.602 176.600 -0.476 0.000 0.941 59 K CA -0.892 55.095 56.287 -0.500 0.000 0.825 59 K CB 1.337 33.532 32.500 -0.508 0.000 1.119 59 K HN 0.174 nan 8.250 nan 0.000 0.430 60 H N 1.396 120.224 119.070 -0.404 0.000 2.603 60 H HA 0.130 4.681 4.556 -0.009 0.000 0.370 60 H C 0.479 175.493 175.328 -0.524 0.000 1.225 60 H CA 0.412 56.045 56.048 -0.691 0.000 1.410 60 H CB 0.440 29.389 29.762 -1.355 0.000 1.495 60 H HN 0.716 nan 8.280 nan 0.000 0.602 61 F N -2.190 117.789 119.950 0.048 0.000 2.656 61 F HA -0.232 4.291 4.527 -0.006 0.000 0.381 61 F C 0.192 175.959 175.800 -0.054 0.000 0.603 61 F CA -0.037 57.958 58.000 -0.008 0.000 1.335 61 F CB -1.496 37.496 39.000 -0.014 0.000 1.836 61 F HN 0.294 nan 8.300 nan 0.000 0.290 62 I N 1.586 122.166 120.570 0.017 0.000 2.321 62 I HA 0.143 4.310 4.170 -0.005 0.000 0.291 62 I C 1.236 177.322 176.117 -0.051 0.000 0.998 62 I CA -0.270 61.003 61.300 -0.045 0.000 1.227 62 I CB 1.623 39.541 38.000 -0.135 0.000 1.368 62 I HN 0.093 nan 8.210 nan 0.000 0.466 63 K N 4.562 124.941 120.400 -0.036 0.000 2.021 63 K HA -0.000 4.317 4.320 -0.005 0.000 0.205 63 K C 0.579 177.143 176.600 -0.061 0.000 1.047 63 K CA 1.044 57.310 56.287 -0.036 0.000 0.943 63 K CB 0.354 32.841 32.500 -0.022 0.000 0.725 63 K HN 0.781 nan 8.250 nan 0.000 0.439 64 S N -1.722 113.933 115.700 -0.075 0.000 2.643 64 S HA 0.464 4.930 4.470 -0.005 0.000 0.270 64 S C -1.468 173.059 174.600 -0.122 0.000 1.166 64 S CA -1.048 57.096 58.200 -0.094 0.000 0.815 64 S CB 1.788 64.942 63.200 -0.075 0.000 1.139 64 S HN 0.257 nan 8.310 nan 0.000 0.472 65 C N 2.134 121.347 119.300 -0.144 0.000 2.811 65 C HA 0.873 5.330 4.460 -0.005 0.000 0.352 65 C C -0.640 174.245 174.990 -0.175 0.000 1.098 65 C CA 0.378 59.287 59.018 -0.181 0.000 1.295 65 C CB 0.679 28.267 27.740 -0.252 0.000 1.758 65 C HN 1.398 nan 8.230 nan 0.000 0.488 66 S N 4.408 120.013 115.700 -0.160 0.000 2.566 66 S HA 0.907 5.374 4.470 -0.005 0.000 0.298 66 S C -0.569 173.929 174.600 -0.169 0.000 1.083 66 S CA -0.439 57.672 58.200 -0.148 0.000 0.978 66 S CB 1.421 64.566 63.200 -0.091 0.000 1.073 66 S HN 1.820 nan 8.310 nan 0.000 0.491 67 V N -0.737 119.060 119.914 -0.194 0.000 2.960 67 V HA 0.706 4.823 4.120 -0.005 0.000 0.315 67 V C -0.140 175.936 176.094 -0.030 0.000 1.087 67 V CA -1.390 60.805 62.300 -0.175 0.000 0.982 67 V CB 1.158 32.629 31.823 -0.586 0.000 1.039 67 V HN 1.121 nan 8.190 nan 0.000 0.437 68 E N 1.230 121.485 120.200 0.091 0.000 2.452 68 E HA 0.403 4.750 4.350 -0.005 0.000 0.261 68 E C 0.283 176.959 176.600 0.127 0.000 0.987 68 E CA 0.226 56.690 56.400 0.106 0.000 0.926 68 E CB 0.358 30.134 29.700 0.127 0.000 0.934 68 E HN 1.195 nan 8.360 nan 0.000 0.452 69 Q N 3.440 123.288 119.800 0.079 0.000 2.414 69 Q HA -0.034 4.303 4.340 -0.005 0.000 0.288 69 Q C 0.519 176.580 176.000 0.103 0.000 1.086 69 Q CA 0.434 56.282 55.803 0.076 0.000 0.943 69 Q CB -0.297 28.468 28.738 0.044 0.000 1.282 69 Q HN 0.769 nan 8.270 nan 0.000 0.438 70 N N -0.923 117.837 118.700 0.101 0.000 2.740 70 N HA -0.170 4.567 4.740 -0.005 0.000 0.248 70 N C -0.511 175.074 175.510 0.126 0.000 1.062 70 N CA 1.131 54.237 53.050 0.092 0.000 0.704 70 N CB -1.920 36.599 38.487 0.053 0.000 0.968 70 N HN 0.804 nan 8.380 nan 0.000 0.547 71 F N 1.677 121.639 119.950 0.021 0.000 2.529 71 F HA 0.173 4.698 4.527 -0.003 0.000 0.365 71 F C 0.623 176.440 175.800 0.028 0.000 1.102 71 F CA -0.049 57.970 58.000 0.031 0.000 1.271 71 F CB 0.614 39.639 39.000 0.040 0.000 1.120 71 F HN 0.049 nan 8.300 nan 0.000 0.579 72 E N 6.742 126.567 120.200 -0.625 0.000 2.248 72 E HA 0.259 4.606 4.350 -0.005 0.000 0.267 72 E C -0.947 175.105 176.600 -0.912 0.000 0.877 72 E CA -0.948 55.095 56.400 -0.594 0.000 0.759 72 E CB 2.118 31.659 29.700 -0.264 0.000 1.182 72 E HN 0.723 nan 8.360 nan 0.000 0.418 73 M N 4.099 123.298 119.600 -0.669 0.000 2.193 73 M HA 0.246 4.723 4.480 -0.005 0.000 0.342 73 M C -0.943 175.216 176.300 -0.235 0.000 1.413 73 M CA 0.326 55.356 55.300 -0.451 0.000 1.191 73 M CB -0.053 32.516 32.600 -0.051 0.000 1.633 73 M HN 0.452 nan 8.290 nan 0.000 0.458 74 R N 2.791 123.156 120.500 -0.225 0.000 2.740 74 R HA 0.502 4.838 4.340 -0.005 0.000 0.273 74 R C -1.167 175.054 176.300 -0.131 0.000 0.998 74 R CA -1.063 54.954 56.100 -0.138 0.000 0.900 74 R CB 2.206 32.434 30.300 -0.120 0.000 1.223 74 R HN 0.450 nan 8.270 nan 0.000 0.466 75 V N 1.913 121.772 119.914 -0.092 0.000 2.681 75 V HA 0.039 4.156 4.120 -0.005 0.000 0.306 75 V C 1.400 177.454 176.094 -0.068 0.000 1.077 75 V CA 2.364 64.613 62.300 -0.084 0.000 1.224 75 V CB 0.751 32.553 31.823 -0.035 0.000 0.879 75 V HN 1.158 nan 8.190 nan 0.000 0.494 76 G N 3.167 111.926 108.800 -0.067 0.000 2.232 76 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.226 76 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.226 76 G C 0.414 175.313 174.900 -0.001 0.000 0.996 76 G CA -0.078 45.011 45.100 -0.019 0.000 0.626 76 G HN 0.809 nan 8.290 nan 0.000 0.509 77 C N 2.470 121.748 119.300 -0.037 0.000 2.679 77 C HA 0.614 5.071 4.460 -0.005 0.000 0.417 77 C C 1.330 176.429 174.990 0.181 0.000 1.302 77 C CA 0.839 59.905 59.018 0.080 0.000 1.973 77 C CB 0.272 28.086 27.740 0.124 0.000 2.715 77 C HN 0.906 nan 8.230 nan 0.000 0.628 78 T N 0.906 115.651 114.554 0.318 0.000 2.932 78 T HA 0.778 5.125 4.350 -0.005 0.000 0.289 78 T C -0.764 174.167 174.700 0.386 0.000 1.039 78 T CA -0.892 61.434 62.100 0.376 0.000 1.024 78 T CB 1.371 70.369 68.868 0.216 0.000 1.090 78 T HN 0.912 nan 8.240 nan 0.000 0.496 79 R N 0.312 120.946 120.500 0.222 0.000 2.744 79 R HA 0.649 4.985 4.340 -0.005 0.000 0.279 79 R C -1.822 174.433 176.300 -0.074 0.000 0.977 79 R CA -0.921 55.136 56.100 -0.073 0.000 0.906 79 R CB 1.473 31.491 30.300 -0.471 0.000 1.197 79 R HN 0.449 nan 8.270 nan 0.000 0.463 80 D N 2.507 122.851 120.400 -0.093 0.000 2.427 80 D HA 0.226 4.863 4.640 -0.005 0.000 0.226 80 D C -0.525 175.711 176.300 -0.106 0.000 1.076 80 D CA -0.383 53.578 54.000 -0.065 0.000 0.849 80 D CB 2.132 42.911 40.800 -0.035 0.000 1.052 80 D HN 0.201 nan 8.370 nan 0.000 0.515 81 V N 3.859 123.709 119.914 -0.107 0.000 2.465 81 V HA 0.247 4.364 4.120 -0.005 0.000 0.279 81 V C 0.271 176.322 176.094 -0.073 0.000 1.045 81 V CA -0.563 61.660 62.300 -0.129 0.000 0.938 81 V CB 1.446 33.167 31.823 -0.171 0.000 0.986 81 V HN 0.346 nan 8.190 nan 0.000 0.467 82 I N 5.941 126.466 120.570 -0.074 0.000 2.354 82 I HA 0.436 4.603 4.170 -0.005 0.000 0.292 82 I C -0.027 176.070 176.117 -0.034 0.000 0.989 82 I CA -0.515 60.759 61.300 -0.044 0.000 1.188 82 I CB 1.495 39.468 38.000 -0.044 0.000 1.342 82 I HN 0.216 nan 8.210 nan 0.000 0.457 83 V N 6.393 126.300 119.914 -0.011 0.000 2.513 83 V HA 0.414 4.530 4.120 -0.005 0.000 0.299 83 V C 0.580 176.686 176.094 0.019 0.000 1.035 83 V CA -0.904 61.403 62.300 0.012 0.000 0.889 83 V CB 2.200 34.031 31.823 0.014 0.000 0.988 83 V HN 0.576 nan 8.190 nan 0.000 0.440 84 I N 1.888 122.485 120.570 0.045 0.000 3.045 84 I HA 0.199 4.366 4.170 -0.005 0.000 0.288 84 I C 0.573 176.700 176.117 0.018 0.000 1.238 84 I CA 0.624 61.947 61.300 0.038 0.000 1.396 84 I CB 0.270 38.312 38.000 0.070 0.000 1.355 84 I HN 0.551 nan 8.210 nan 0.000 0.601 85 S N 2.442 118.146 115.700 0.007 0.000 2.589 85 S HA 0.481 4.948 4.470 -0.005 0.000 0.265 85 S C 1.080 175.669 174.600 -0.018 0.000 1.342 85 S CA 0.526 58.721 58.200 -0.008 0.000 1.005 85 S CB 0.765 63.960 63.200 -0.008 0.000 0.909 85 S HN 1.356 nan 8.310 nan 0.000 0.555 86 G N -0.012 108.768 108.800 -0.034 0.000 2.213 86 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.226 86 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.226 86 G C -0.156 174.698 174.900 -0.077 0.000 0.992 86 G CA -0.093 44.979 45.100 -0.046 0.000 0.632 86 G HN 0.496 nan 8.290 nan 0.000 0.511 87 L N 0.026 121.196 121.223 -0.088 0.000 2.335 87 L HA 0.569 4.906 4.340 -0.005 0.000 0.268 87 L C -1.064 175.725 176.870 -0.135 0.000 1.016 87 L CA -2.075 52.694 54.840 -0.119 0.000 0.805 87 L CB 1.237 43.226 42.059 -0.117 0.000 1.311 87 L HN -0.146 nan 8.230 nan 0.000 0.456 88 P HA 0.043 nan 4.420 nan 0.000 0.230 88 P C -0.546 176.704 177.300 -0.083 0.000 1.158 88 P CA 0.486 63.459 63.100 -0.212 0.000 0.769 88 P CB 0.292 31.754 31.700 -0.397 0.000 0.807 89 A N -0.702 122.094 122.820 -0.039 0.000 2.384 89 A HA 0.462 4.779 4.320 -0.005 0.000 0.312 89 A C 0.523 178.119 177.584 0.019 0.000 1.113 89 A CA -0.594 51.471 52.037 0.047 0.000 0.779 89 A CB 0.727 19.807 19.000 0.132 0.000 1.307 89 A HN -0.127 nan 8.150 nan 0.000 0.436 90 N N -1.147 117.571 118.700 0.031 0.000 2.432 90 N HA 0.121 4.858 4.740 -0.005 0.000 0.174 90 N C 0.025 175.550 175.510 0.024 0.000 1.037 90 N CA 0.862 53.921 53.050 0.014 0.000 0.892 90 N CB 0.504 38.993 38.487 0.003 0.000 1.049 90 N HN 0.634 nan 8.380 nan 0.000 0.442 91 T N -1.278 113.311 114.554 0.058 0.000 2.821 91 T HA 0.447 4.794 4.350 -0.005 0.000 0.306 91 T C -1.987 172.793 174.700 0.134 0.000 1.313 91 T CA -0.527 61.605 62.100 0.054 0.000 1.012 91 T CB 1.725 70.606 68.868 0.022 0.000 1.298 91 T HN -0.135 nan 8.240 nan 0.000 0.502 92 S N 1.185 116.941 115.700 0.094 0.000 2.603 92 S HA 0.600 5.066 4.470 -0.005 0.000 0.274 92 S C -0.946 173.706 174.600 0.085 0.000 1.168 92 S CA -0.381 57.919 58.200 0.167 0.000 0.963 92 S CB 1.510 64.776 63.200 0.110 0.000 1.078 92 S HN 0.993 nan 8.310 nan 0.000 0.477 93 T N 3.085 117.708 114.554 0.117 0.000 2.771 93 T HA 0.654 5.001 4.350 -0.005 0.000 0.281 93 T C -0.785 174.014 174.700 0.165 0.000 0.982 93 T CA -0.333 61.826 62.100 0.098 0.000 0.978 93 T CB 0.758 69.674 68.868 0.079 0.000 0.930 93 T HN 0.672 nan 8.240 nan 0.000 0.447 94 E N 2.766 123.072 120.200 0.176 0.000 2.266 94 E HA 0.436 4.783 4.350 -0.005 0.000 0.268 94 E C -0.740 176.125 176.600 0.442 0.000 0.879 94 E CA -1.072 55.514 56.400 0.310 0.000 0.762 94 E CB 2.215 32.028 29.700 0.188 0.000 1.199 94 E HN 0.487 nan 8.360 nan 0.000 0.422 95 R N 2.946 123.711 120.500 0.443 0.000 2.445 95 R HA 0.297 4.634 4.340 -0.005 0.000 0.308 95 R C -1.095 175.347 176.300 0.237 0.000 0.961 95 R CA -0.902 55.384 56.100 0.310 0.000 0.862 95 R CB 0.982 31.401 30.300 0.198 0.000 1.144 95 R HN 0.453 nan 8.270 nan 0.000 0.447 96 L N 4.944 126.055 121.223 -0.187 0.000 2.433 96 L HA 0.101 4.438 4.340 -0.005 0.000 0.275 96 L C 0.387 177.205 176.870 -0.086 0.000 1.128 96 L CA 0.754 55.361 54.840 -0.388 0.000 0.875 96 L CB 0.728 42.184 42.059 -1.005 0.000 1.171 96 L HN 0.689 nan 8.230 nan 0.000 0.463 97 D N 4.758 125.184 120.400 0.044 0.000 2.262 97 D HA 0.219 4.856 4.640 -0.005 0.000 0.212 97 D C 0.062 176.390 176.300 0.046 0.000 0.964 97 D CA 1.190 55.227 54.000 0.062 0.000 0.875 97 D CB 0.512 41.372 40.800 0.100 0.000 0.996 97 D HN 0.415 nan 8.370 nan 0.000 0.497 98 I N 0.552 121.157 120.570 0.058 0.000 2.656 98 I HA 0.270 4.437 4.170 -0.005 0.000 0.292 98 I C -1.456 174.708 176.117 0.078 0.000 1.144 98 I CA -0.794 60.544 61.300 0.063 0.000 1.038 98 I CB 3.221 41.264 38.000 0.071 0.000 1.244 98 I HN -0.280 nan 8.210 nan 0.000 0.420 99 L N 5.781 127.052 121.223 0.081 0.000 2.563 99 L HA 0.490 4.827 4.340 -0.005 0.000 0.259 99 L C -1.581 175.379 176.870 0.150 0.000 1.034 99 L CA -0.008 54.922 54.840 0.150 0.000 0.899 99 L CB 1.022 43.137 42.059 0.094 0.000 1.159 99 L HN 0.461 nan 8.230 nan 0.000 0.456 100 D N 2.128 122.610 120.400 0.137 0.000 2.460 100 D HA 0.240 4.877 4.640 -0.005 0.000 0.232 100 D C 0.331 176.595 176.300 -0.060 0.000 1.079 100 D CA -0.096 53.916 54.000 0.020 0.000 0.864 100 D CB 1.215 41.981 40.800 -0.056 0.000 1.048 100 D HN 0.477 nan 8.370 nan 0.000 0.523 101 D N 2.355 122.795 120.400 0.067 0.000 2.269 101 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 101 D C 1.357 177.536 176.300 -0.202 0.000 0.963 101 D CA 0.695 54.733 54.000 0.063 0.000 0.864 101 D CB 0.656 41.593 40.800 0.229 0.000 0.936 101 D HN 0.563 nan 8.370 nan 0.000 0.505 102 E N 0.650 120.754 120.200 -0.161 0.000 2.028 102 E HA -0.049 4.297 4.350 -0.005 0.000 0.190 102 E C 1.893 178.338 176.600 -0.259 0.000 0.984 102 E CA 0.614 56.915 56.400 -0.166 0.000 0.800 102 E CB -0.144 29.500 29.700 -0.094 0.000 0.758 102 E HN 0.292 nan 8.360 nan 0.000 0.448 103 R N 0.256 120.586 120.500 -0.284 0.000 2.317 103 R HA 0.199 4.536 4.340 -0.005 0.000 0.208 103 R C -0.053 175.930 176.300 -0.529 0.000 0.914 103 R CA -0.137 55.783 56.100 -0.301 0.000 1.060 103 R CB 0.243 30.449 30.300 -0.156 0.000 1.015 103 R HN 0.050 nan 8.270 nan 0.000 0.498 104 R N 0.306 120.278 120.500 -0.880 0.000 3.152 104 R HA -0.115 4.222 4.340 -0.005 0.000 0.252 104 R C -1.339 174.324 176.300 -1.060 0.000 0.930 104 R CA 0.295 55.424 56.100 -1.619 0.000 0.642 104 R CB -1.965 27.598 30.300 -1.229 0.000 1.205 104 R HN -0.018 nan 8.270 nan 0.000 0.452 105 V N 0.163 119.651 119.914 -0.709 0.000 2.577 105 V HA 0.536 4.653 4.120 -0.005 0.000 0.303 105 V C 0.531 176.683 176.094 0.096 0.000 1.042 105 V CA -0.537 61.572 62.300 -0.319 0.000 0.872 105 V CB 2.309 33.782 31.823 -0.583 0.000 0.998 105 V HN 0.457 nan 8.190 nan 0.000 0.423 106 T N 0.948 115.644 114.554 0.238 0.000 2.910 106 T HA 0.991 5.338 4.350 -0.005 0.000 0.287 106 T C -0.003 174.810 174.700 0.188 0.000 1.050 106 T CA -0.598 61.648 62.100 0.244 0.000 1.011 106 T CB 2.347 71.390 68.868 0.292 0.000 1.195 106 T HN 1.238 nan 8.240 nan 0.000 0.540 107 G N -0.022 108.917 108.800 0.232 0.000 2.547 107 G HA2 0.615 4.571 3.960 -0.005 0.000 0.291 107 G HA3 0.615 4.571 3.960 -0.005 0.000 0.291 107 G C -1.878 173.235 174.900 0.354 0.000 1.471 107 G CA -0.995 44.255 45.100 0.249 0.000 0.798 107 G HN 1.067 nan 8.290 nan 0.000 0.504 108 F N -0.947 119.137 119.950 0.224 0.000 2.645 108 F HA 0.883 5.408 4.527 -0.004 0.000 0.310 108 F C -0.616 175.330 175.800 0.244 0.000 1.102 108 F CA -1.271 56.882 58.000 0.254 0.000 0.952 108 F CB 1.709 40.954 39.000 0.409 0.000 1.326 108 F HN 0.479 nan 8.300 nan 0.000 0.456 109 S N 2.095 118.012 115.700 0.362 0.000 2.500 109 S HA 0.631 5.098 4.470 -0.005 0.000 0.301 109 S C -0.587 174.275 174.600 0.436 0.000 1.092 109 S CA -0.722 57.633 58.200 0.257 0.000 1.030 109 S CB 1.488 64.795 63.200 0.179 0.000 1.031 109 S HN 0.594 nan 8.310 nan 0.000 0.483 110 I N 3.768 124.587 120.570 0.414 0.000 2.396 110 I HA 0.207 4.374 4.170 -0.005 0.000 0.289 110 I C 0.976 177.259 176.117 0.277 0.000 1.056 110 I CA 0.056 61.589 61.300 0.387 0.000 1.365 110 I CB 0.496 38.728 38.000 0.387 0.000 1.407 110 I HN 0.733 nan 8.210 nan 0.000 0.509 111 I N 2.204 122.912 120.570 0.230 0.000 4.227 111 I HA 0.591 4.758 4.170 -0.005 0.000 0.334 111 I C 0.641 176.824 176.117 0.110 0.000 1.341 111 I CA -0.147 61.247 61.300 0.157 0.000 1.123 111 I CB 0.603 38.689 38.000 0.143 0.000 1.097 111 I HN 0.599 nan 8.210 nan 0.000 0.399 112 G N 0.042 108.909 108.800 0.111 0.000 2.428 112 G HA2 0.536 4.493 3.960 -0.005 0.000 0.304 112 G HA3 0.536 4.493 3.960 -0.005 0.000 0.304 112 G C -0.499 174.402 174.900 0.001 0.000 1.303 112 G CA -0.131 44.988 45.100 0.031 0.000 0.825 112 G HN 0.777 nan 8.290 nan 0.000 0.484 113 G N -1.070 107.694 108.800 -0.059 0.000 2.661 113 G HA2 0.423 4.380 3.960 -0.005 0.000 0.685 113 G HA3 0.423 4.380 3.960 -0.005 0.000 0.685 113 G C -0.842 173.894 174.900 -0.273 0.000 1.298 113 G CA 0.333 45.379 45.100 -0.090 0.000 0.855 113 G HN 1.260 nan 8.290 nan 0.000 0.560 114 E N 0.996 121.077 120.200 -0.198 0.000 2.092 114 E HA 0.641 4.988 4.350 -0.005 0.000 0.271 114 E C 0.606 177.096 176.600 -0.183 0.000 0.919 114 E CA -0.222 56.044 56.400 -0.223 0.000 0.760 114 E CB 0.179 29.819 29.700 -0.099 0.000 1.106 114 E HN 0.844 nan 8.360 nan 0.000 0.408 115 H N 0.493 119.545 119.070 -0.031 0.000 3.150 115 H HA 0.569 5.122 4.556 -0.005 0.000 0.270 115 H C -0.227 175.070 175.328 -0.052 0.000 1.573 115 H CA -0.656 55.358 56.048 -0.056 0.000 1.195 115 H CB 0.394 30.121 29.762 -0.059 0.000 1.874 115 H HN 0.239 nan 8.280 nan 0.000 0.691 116 R N 0.366 120.974 120.500 0.179 0.000 2.586 116 R HA 0.369 4.706 4.340 -0.005 0.000 0.336 116 R C -0.077 176.304 176.300 0.135 0.000 1.060 116 R CA -0.077 56.071 56.100 0.081 0.000 1.079 116 R CB -0.537 29.746 30.300 -0.027 0.000 1.317 116 R HN 0.260 nan 8.270 nan 0.000 0.568 117 L N 2.491 123.893 121.223 0.299 0.000 3.096 117 L HA 0.235 4.571 4.340 -0.005 0.000 0.247 117 L C 0.409 177.437 176.870 0.263 0.000 1.321 117 L CA -0.179 54.788 54.840 0.212 0.000 1.044 117 L CB 0.574 42.636 42.059 0.005 0.000 1.434 117 L HN 0.390 nan 8.230 nan 0.000 0.533 118 T N -2.539 112.134 114.554 0.199 0.000 2.928 118 T HA 0.088 4.435 4.350 -0.005 0.000 0.305 118 T C 0.980 175.778 174.700 0.164 0.000 1.035 118 T CA -0.315 61.882 62.100 0.162 0.000 1.145 118 T CB 0.293 69.219 68.868 0.096 0.000 0.963 118 T HN 0.426 nan 8.240 nan 0.000 0.545 119 N N -0.601 118.195 118.700 0.161 0.000 2.741 119 N HA -0.207 4.530 4.740 -0.005 0.000 0.251 119 N C -0.455 175.140 175.510 0.142 0.000 1.112 119 N CA 0.603 53.732 53.050 0.132 0.000 0.750 119 N CB -1.936 36.602 38.487 0.085 0.000 1.119 119 N HN 0.889 nan 8.380 nan 0.000 0.561 120 Y N 1.732 122.074 120.300 0.070 0.000 2.721 120 Y HA 0.106 4.654 4.550 -0.004 0.000 0.329 120 Y C 0.720 176.608 175.900 -0.020 0.000 1.211 120 Y CA 0.774 58.892 58.100 0.029 0.000 1.512 120 Y CB 0.434 38.900 38.460 0.010 0.000 1.249 120 Y HN 0.012 nan 8.280 nan 0.000 0.549 121 K N 4.586 124.760 120.400 -0.377 0.000 2.507 121 K HA 0.527 4.843 4.320 -0.005 0.000 0.251 121 K C -1.437 174.868 176.600 -0.491 0.000 0.943 121 K CA -0.605 55.502 56.287 -0.301 0.000 0.794 121 K CB 1.124 33.558 32.500 -0.109 0.000 1.188 121 K HN 0.695 nan 8.250 nan 0.000 0.428 122 S N 1.240 116.652 115.700 -0.479 0.000 2.599 122 S HA 0.725 5.192 4.470 -0.005 0.000 0.294 122 S C -1.007 173.581 174.600 -0.019 0.000 1.094 122 S CA -0.694 57.363 58.200 -0.238 0.000 0.931 122 S CB 1.958 65.051 63.200 -0.178 0.000 1.093 122 S HN 0.229 nan 8.310 nan 0.000 0.488 123 V N 1.497 121.505 119.914 0.158 0.000 2.638 123 V HA 0.643 4.760 4.120 -0.005 0.000 0.306 123 V C -0.565 175.707 176.094 0.298 0.000 1.052 123 V CA -0.458 61.955 62.300 0.188 0.000 0.885 123 V CB 2.104 34.007 31.823 0.134 0.000 0.999 123 V HN 1.074 nan 8.190 nan 0.000 0.424 124 T N 2.977 117.674 114.554 0.237 0.000 2.812 124 T HA 0.651 4.998 4.350 -0.005 0.000 0.282 124 T C -0.148 174.633 174.700 0.135 0.000 0.990 124 T CA -0.505 61.745 62.100 0.250 0.000 0.960 124 T CB 1.525 70.542 68.868 0.249 0.000 0.948 124 T HN 0.912 nan 8.240 nan 0.000 0.438 125 T N -0.149 114.486 114.554 0.135 0.000 2.863 125 T HA 0.756 5.103 4.350 -0.005 0.000 0.285 125 T C -0.580 173.971 174.700 -0.248 0.000 1.009 125 T CA -0.754 61.275 62.100 -0.118 0.000 0.989 125 T CB 1.278 70.116 68.868 -0.051 0.000 1.004 125 T HN 0.288 nan 8.240 nan 0.000 0.455 126 V N 3.996 123.636 119.914 -0.456 0.000 2.459 126 V HA 0.512 4.629 4.120 -0.005 0.000 0.295 126 V C -0.494 175.244 176.094 -0.593 0.000 1.029 126 V CA -0.771 61.330 62.300 -0.333 0.000 0.874 126 V CB 1.235 33.020 31.823 -0.064 0.000 0.985 126 V HN 0.941 nan 8.190 nan 0.000 0.438 127 H N 3.601 122.655 119.070 -0.027 0.000 2.600 127 H HA 0.500 5.053 4.556 -0.005 0.000 0.357 127 H C -0.510 174.720 175.328 -0.162 0.000 1.106 127 H CA -0.760 55.219 56.048 -0.116 0.000 1.193 127 H CB 2.450 32.164 29.762 -0.079 0.000 1.594 127 H HN 0.525 nan 8.280 nan 0.000 0.526 128 R N 2.164 122.540 120.500 -0.207 0.000 2.349 128 R HA 0.367 4.704 4.340 -0.005 0.000 0.299 128 R C -1.318 174.614 176.300 -0.614 0.000 1.027 128 R CA -0.390 55.541 56.100 -0.281 0.000 0.958 128 R CB 0.549 30.712 30.300 -0.228 0.000 1.047 128 R HN 0.314 nan 8.270 nan 0.000 0.468 129 F N 2.606 122.214 119.950 -0.570 0.000 2.529 129 F HA 0.261 4.785 4.527 -0.006 0.000 0.320 129 F C -0.202 175.108 175.800 -0.817 0.000 1.118 129 F CA -0.571 56.901 58.000 -0.878 0.000 0.915 129 F CB 1.931 39.947 39.000 -1.640 0.000 1.161 129 F HN 0.459 nan 8.300 nan 0.000 0.445 130 E N 1.800 121.814 120.200 -0.310 0.000 2.241 130 E HA 0.712 5.059 4.350 -0.005 0.000 0.263 130 E C -1.544 175.080 176.600 0.039 0.000 0.882 130 E CA -0.881 55.456 56.400 -0.104 0.000 0.769 130 E CB 1.870 31.535 29.700 -0.058 0.000 1.185 130 E HN 0.685 nan 8.360 nan 0.000 0.415 131 K N 3.049 123.573 120.400 0.207 0.000 2.335 131 K HA 0.330 4.647 4.320 -0.005 0.000 0.365 131 K C -1.673 175.099 176.600 0.286 0.000 1.490 131 K CA -0.587 55.845 56.287 0.242 0.000 1.129 131 K CB 0.146 32.810 32.500 0.274 0.000 1.406 131 K HN 0.604 nan 8.250 nan 0.000 0.487 132 E N 1.532 121.843 120.200 0.185 0.000 2.234 132 E HA 0.600 4.947 4.350 -0.005 0.000 0.266 132 E C -0.112 176.556 176.600 0.114 0.000 0.877 132 E CA -0.998 55.480 56.400 0.129 0.000 0.758 132 E CB 1.520 31.273 29.700 0.088 0.000 1.170 132 E HN 0.437 nan 8.360 nan 0.000 0.415 133 N N 2.379 121.138 118.700 0.098 0.000 2.735 133 N HA -0.236 4.501 4.740 -0.005 0.000 0.248 133 N C -1.172 174.406 175.510 0.114 0.000 1.083 133 N CA 1.123 54.225 53.050 0.086 0.000 0.703 133 N CB -1.137 37.387 38.487 0.062 0.000 1.005 133 N HN 0.722 nan 8.380 nan 0.000 0.550 134 R N -0.781 119.823 120.500 0.173 0.000 2.515 134 R HA 0.674 5.011 4.340 -0.005 0.000 0.278 134 R C -1.050 175.474 176.300 0.372 0.000 1.107 134 R CA -0.743 55.502 56.100 0.241 0.000 0.945 134 R CB 1.193 31.632 30.300 0.233 0.000 1.219 134 R HN 0.027 nan 8.270 nan 0.000 0.434 135 I N 2.949 123.727 120.570 0.346 0.000 2.465 135 I HA 0.615 4.782 4.170 -0.005 0.000 0.291 135 I C -0.787 175.610 176.117 0.467 0.000 1.014 135 I CA -0.616 60.858 61.300 0.290 0.000 1.093 135 I CB 1.272 39.349 38.000 0.130 0.000 1.267 135 I HN 0.799 nan 8.210 nan 0.000 0.431 136 W N 3.655 125.051 121.300 0.161 0.000 3.098 136 W HA 0.794 5.451 4.660 -0.006 0.000 0.367 136 W C -1.655 174.963 176.519 0.165 0.000 1.163 136 W CA -0.775 56.656 57.345 0.143 0.000 1.113 136 W CB 0.897 30.432 29.460 0.126 0.000 1.501 136 W HN 0.159 nan 8.180 nan 0.000 0.598 137 T N 1.670 116.377 114.554 0.255 0.000 2.861 137 T HA 0.556 4.902 4.350 -0.005 0.000 0.287 137 T C -1.328 173.522 174.700 0.251 0.000 1.003 137 T CA -0.529 61.673 62.100 0.169 0.000 0.977 137 T CB 1.705 70.648 68.868 0.125 0.000 0.996 137 T HN 0.386 nan 8.240 nan 0.000 0.448 138 V N 3.526 123.625 119.914 0.308 0.000 2.448 138 V HA 0.492 4.609 4.120 -0.005 0.000 0.295 138 V C -0.283 175.988 176.094 0.295 0.000 1.025 138 V CA -0.697 61.782 62.300 0.298 0.000 0.859 138 V CB 1.868 33.898 31.823 0.345 0.000 0.988 138 V HN 0.710 nan 8.190 nan 0.000 0.431 139 V N 6.689 126.726 119.914 0.205 0.000 2.398 139 V HA 0.496 4.613 4.120 -0.005 0.000 0.286 139 V C -0.168 176.033 176.094 0.178 0.000 1.026 139 V CA -0.467 61.941 62.300 0.179 0.000 0.868 139 V CB 1.560 33.451 31.823 0.114 0.000 0.982 139 V HN 0.609 nan 8.190 nan 0.000 0.443 140 L N 4.486 125.823 121.223 0.191 0.000 2.329 140 L HA 0.695 5.032 4.340 -0.005 0.000 0.279 140 L C -0.186 176.702 176.870 0.030 0.000 1.014 140 L CA -0.293 54.565 54.840 0.028 0.000 0.814 140 L CB 1.895 43.878 42.059 -0.128 0.000 1.257 140 L HN 0.680 nan 8.230 nan 0.000 0.424 141 E N 2.197 122.420 120.200 0.039 0.000 2.274 141 E HA 0.463 4.810 4.350 -0.005 0.000 0.269 141 E C -1.451 175.295 176.600 0.244 0.000 0.891 141 E CA -0.389 56.136 56.400 0.208 0.000 0.784 141 E CB 1.913 31.769 29.700 0.260 0.000 1.225 141 E HN 0.644 nan 8.360 nan 0.000 0.412 142 S N 2.744 118.658 115.700 0.356 0.000 2.599 142 S HA 0.755 5.222 4.470 -0.005 0.000 0.294 142 S C -0.926 173.833 174.600 0.265 0.000 1.094 142 S CA -0.746 57.650 58.200 0.326 0.000 0.931 142 S CB 1.072 64.583 63.200 0.519 0.000 1.093 142 S HN 0.537 nan 8.310 nan 0.000 0.488 143 Y N -1.619 118.673 120.300 -0.013 0.000 2.615 143 Y HA 0.851 5.398 4.550 -0.004 0.000 0.341 143 Y C -1.697 173.874 175.900 -0.550 0.000 1.089 143 Y CA -1.558 56.330 58.100 -0.355 0.000 1.049 143 Y CB 0.887 39.017 38.460 -0.549 0.000 1.296 143 Y HN 0.519 nan 8.280 nan 0.000 0.470 144 V N 3.006 122.638 119.914 -0.469 0.000 2.487 144 V HA 0.753 4.870 4.120 -0.005 0.000 0.298 144 V C -0.691 175.326 176.094 -0.128 0.000 1.028 144 V CA -0.725 61.331 62.300 -0.408 0.000 0.860 144 V CB 1.291 32.811 31.823 -0.504 0.000 0.991 144 V HN 0.863 nan 8.190 nan 0.000 0.427 145 V N 0.687 120.632 119.914 0.052 0.000 3.007 145 V HA 0.693 4.809 4.120 -0.005 0.000 0.311 145 V C -1.196 174.956 176.094 0.097 0.000 1.120 145 V CA -0.910 61.483 62.300 0.155 0.000 0.980 145 V CB 2.398 34.399 31.823 0.297 0.000 1.033 145 V HN 0.702 nan 8.190 nan 0.000 0.429 146 D N 4.045 124.503 120.400 0.096 0.000 2.175 146 D HA 0.520 5.157 4.640 -0.005 0.000 0.248 146 D C 0.074 176.428 176.300 0.090 0.000 1.047 146 D CA -0.291 53.752 54.000 0.073 0.000 0.883 146 D CB 1.852 42.689 40.800 0.062 0.000 1.180 146 D HN 0.714 nan 8.370 nan 0.000 0.438 147 M N -0.036 119.609 119.600 0.075 0.000 2.368 147 M HA 0.576 5.053 4.480 -0.005 0.000 0.311 147 M C -2.438 173.892 176.300 0.050 0.000 1.168 147 M CA -1.461 53.882 55.300 0.070 0.000 1.044 147 M CB -0.520 32.121 32.600 0.068 0.000 1.506 147 M HN -0.112 nan 8.290 nan 0.000 0.475 154 D N 2.942 123.378 120.400 0.060 0.000 2.144 154 D HA -0.116 4.521 4.640 -0.005 0.000 0.199 154 D C 0.605 176.959 176.300 0.089 0.000 0.984 154 D CA 1.175 55.218 54.000 0.071 0.000 0.834 154 D CB 0.288 41.122 40.800 0.056 0.000 0.955 154 D HN 0.504 nan 8.370 nan 0.000 0.465 155 D N 0.033 120.479 120.400 0.076 0.000 2.087 155 D HA -0.111 4.526 4.640 -0.005 0.000 0.192 155 D C 2.042 178.415 176.300 0.123 0.000 0.993 155 D CA 1.269 55.317 54.000 0.080 0.000 0.828 155 D CB -0.741 40.084 40.800 0.041 0.000 0.968 155 D HN 0.104 nan 8.370 nan 0.000 0.448 156 T N 0.463 115.086 114.554 0.116 0.000 2.684 156 T HA -0.176 4.171 4.350 -0.005 0.000 0.267 156 T C 1.944 176.786 174.700 0.237 0.000 1.036 156 T CA 1.152 63.348 62.100 0.160 0.000 1.148 156 T CB -0.047 68.901 68.868 0.134 0.000 0.863 156 T HN 0.102 nan 8.240 nan 0.000 0.436 157 R N 0.187 120.820 120.500 0.222 0.000 2.075 157 R HA 0.037 4.374 4.340 -0.005 0.000 0.232 157 R C 2.531 178.985 176.300 0.258 0.000 1.126 157 R CA 1.241 57.508 56.100 0.279 0.000 0.963 157 R CB -0.234 30.187 30.300 0.202 0.000 0.858 157 R HN 0.416 nan 8.270 nan 0.000 0.435 158 M N -0.614 119.103 119.600 0.195 0.000 2.117 158 M HA -0.163 4.314 4.480 -0.005 0.000 0.262 158 M C 2.024 178.422 176.300 0.163 0.000 1.065 158 M CA 1.465 56.864 55.300 0.165 0.000 1.114 158 M CB -0.387 32.290 32.600 0.129 0.000 1.361 158 M HN 0.137 nan 8.290 nan 0.000 0.408 159 F N 1.312 121.285 119.950 0.038 0.000 2.075 159 F HA -0.170 4.353 4.527 -0.007 0.000 0.297 159 F C 2.398 178.181 175.800 -0.029 0.000 1.113 159 F CA 1.750 59.741 58.000 -0.015 0.000 1.218 159 F CB -0.516 38.455 39.000 -0.048 0.000 0.984 159 F HN 0.045 nan 8.300 nan 0.000 0.472 160 A N -0.067 122.711 122.820 -0.070 0.000 1.898 160 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 160 A C 1.967 179.447 177.584 -0.173 0.000 1.181 160 A CA 1.851 53.717 52.037 -0.285 0.000 0.620 160 A CB -1.066 17.724 19.000 -0.350 0.000 0.819 160 A HN 0.453 nan 8.150 nan 0.000 0.442 161 D N -0.318 120.145 120.400 0.106 0.000 2.123 161 D HA -0.109 4.528 4.640 -0.005 0.000 0.196 161 D C 2.042 178.297 176.300 -0.075 0.000 0.992 161 D CA 1.903 56.002 54.000 0.165 0.000 0.833 161 D CB -0.643 40.367 40.800 0.349 0.000 0.954 161 D HN 0.427 nan 8.370 nan 0.000 0.455 162 T N 0.375 114.873 114.554 -0.093 0.000 2.674 162 T HA -0.100 4.246 4.350 -0.005 0.000 0.265 162 T C 2.279 176.894 174.700 -0.142 0.000 1.039 162 T CA 0.978 63.013 62.100 -0.108 0.000 1.150 162 T CB -0.459 68.345 68.868 -0.107 0.000 0.864 162 T HN -0.028 nan 8.240 nan 0.000 0.427 163 V N 1.265 121.012 119.914 -0.278 0.000 2.295 163 V HA -0.160 3.957 4.120 -0.005 0.000 0.246 163 V C 2.705 178.754 176.094 -0.076 0.000 1.049 163 V CA 1.395 63.598 62.300 -0.161 0.000 1.024 163 V CB -0.791 30.808 31.823 -0.374 0.000 0.648 163 V HN 0.303 nan 8.190 nan 0.000 0.447 164 V N -0.317 119.508 119.914 -0.150 0.000 2.287 164 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 164 V C 2.439 178.460 176.094 -0.122 0.000 1.053 164 V CA 2.257 64.489 62.300 -0.112 0.000 1.027 164 V CB -0.721 31.009 31.823 -0.155 0.000 0.646 164 V HN 0.529 nan 8.190 nan 0.000 0.447 165 K N -0.288 119.986 120.400 -0.210 0.000 2.032 165 K HA -0.143 4.174 4.320 -0.005 0.000 0.209 165 K C 2.115 178.721 176.600 0.010 0.000 1.048 165 K CA 1.483 57.718 56.287 -0.086 0.000 0.927 165 K CB -0.376 32.094 32.500 -0.050 0.000 0.712 165 K HN 0.322 nan 8.250 nan 0.000 0.441 166 L N 1.237 122.474 121.223 0.023 0.000 2.012 166 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 166 L C 2.006 178.983 176.870 0.179 0.000 1.073 166 L CA 1.121 56.011 54.840 0.083 0.000 0.748 166 L CB -0.540 41.546 42.059 0.046 0.000 0.891 166 L HN 0.260 nan 8.230 nan 0.000 0.431 167 N N 0.057 118.835 118.700 0.131 0.000 2.120 167 N HA -0.151 4.586 4.740 -0.005 0.000 0.188 167 N C 1.927 177.501 175.510 0.106 0.000 1.024 167 N CA 1.224 54.323 53.050 0.082 0.000 0.852 167 N CB -0.392 38.139 38.487 0.074 0.000 1.003 167 N HN 0.282 nan 8.380 nan 0.000 0.424 168 L N 1.108 122.393 121.223 0.103 0.000 2.083 168 L HA -0.173 4.164 4.340 -0.005 0.000 0.209 168 L C 2.396 179.313 176.870 0.078 0.000 1.083 168 L CA 1.117 56.015 54.840 0.098 0.000 0.752 168 L CB -0.376 41.739 42.059 0.093 0.000 0.899 168 L HN 0.199 nan 8.230 nan 0.000 0.433 169 Q N -0.093 119.753 119.800 0.077 0.000 2.050 169 Q HA -0.276 4.061 4.340 -0.005 0.000 0.202 169 Q C 2.250 178.289 176.000 0.066 0.000 0.980 169 Q CA 1.767 57.614 55.803 0.073 0.000 0.840 169 Q CB -0.115 28.671 28.738 0.080 0.000 0.898 169 Q HN 0.358 nan 8.270 nan 0.000 0.424 170 K N 0.812 121.244 120.400 0.054 0.000 2.026 170 K HA -0.155 4.161 4.320 -0.005 0.000 0.208 170 K C 2.082 178.682 176.600 0.001 0.000 1.048 170 K CA 0.857 57.123 56.287 -0.035 0.000 0.929 170 K CB -0.197 32.120 32.500 -0.305 0.000 0.713 170 K HN 0.190 nan 8.250 nan 0.000 0.439 171 L N 0.700 121.952 121.223 0.048 0.000 2.013 171 L HA -0.230 4.106 4.340 -0.005 0.000 0.212 171 L C 2.401 179.287 176.870 0.027 0.000 1.073 171 L CA 1.973 56.843 54.840 0.050 0.000 0.753 171 L CB -0.740 41.339 42.059 0.033 0.000 0.890 171 L HN 0.390 nan 8.230 nan 0.000 0.432 172 A N -0.849 121.993 122.820 0.037 0.000 1.883 172 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 172 A C 2.194 179.803 177.584 0.042 0.000 1.186 172 A CA 2.403 54.464 52.037 0.039 0.000 0.624 172 A CB -0.997 18.029 19.000 0.043 0.000 0.822 172 A HN 0.516 nan 8.150 nan 0.000 0.444 173 T N -0.361 114.215 114.554 0.037 0.000 2.674 173 T HA -0.118 4.228 4.350 -0.005 0.000 0.265 173 T C 1.899 176.613 174.700 0.023 0.000 1.039 173 T CA 1.612 63.731 62.100 0.032 0.000 1.150 173 T CB -0.544 68.340 68.868 0.027 0.000 0.864 173 T HN 0.144 nan 8.240 nan 0.000 0.427 174 V N 1.802 121.723 119.914 0.012 0.000 2.295 174 V HA -0.186 3.931 4.120 -0.005 0.000 0.246 174 V C 2.923 179.025 176.094 0.015 0.000 1.049 174 V CA 1.765 64.069 62.300 0.007 0.000 1.024 174 V CB -1.262 30.562 31.823 0.002 0.000 0.648 174 V HN 0.547 nan 8.190 nan 0.000 0.447 175 A N -0.475 122.357 122.820 0.019 0.000 1.902 175 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 175 A C 2.167 179.775 177.584 0.041 0.000 1.181 175 A CA 2.021 54.073 52.037 0.026 0.000 0.623 175 A CB -0.503 18.514 19.000 0.028 0.000 0.818 175 A HN 0.627 nan 8.150 nan 0.000 0.443 176 E N -0.487 119.742 120.200 0.050 0.000 2.150 176 E HA -0.024 4.323 4.350 -0.005 0.000 0.193 176 E C 2.193 178.820 176.600 0.045 0.000 0.985 176 E CA 0.764 57.201 56.400 0.062 0.000 0.814 176 E CB -0.215 29.531 29.700 0.077 0.000 0.752 176 E HN 0.632 nan 8.360 nan 0.000 0.466 177 A N 0.596 123.435 122.820 0.032 0.000 1.968 177 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 177 A C 2.063 179.659 177.584 0.021 0.000 1.169 177 A CA 1.000 53.050 52.037 0.023 0.000 0.638 177 A CB -0.260 18.748 19.000 0.014 0.000 0.812 177 A HN 0.137 nan 8.150 nan 0.000 0.446 178 M N -0.743 118.870 119.600 0.022 0.000 2.200 178 M HA -0.037 4.439 4.480 -0.005 0.000 0.265 178 M C 2.478 178.794 176.300 0.027 0.000 1.066 178 M CA 1.132 56.444 55.300 0.020 0.000 1.127 178 M CB -0.286 32.324 32.600 0.016 0.000 1.379 178 M HN 0.456 nan 8.290 nan 0.000 0.420 179 A N 0.507 123.348 122.820 0.036 0.000 1.933 179 A HA -0.056 4.261 4.320 -0.005 0.000 0.218 179 A C 1.509 179.116 177.584 0.038 0.000 1.175 179 A CA 0.899 52.962 52.037 0.044 0.000 0.628 179 A CB -0.422 18.615 19.000 0.062 0.000 0.814 179 A HN 0.356 nan 8.150 nan 0.000 0.444 180 R N 0.000 120.520 120.500 0.033 0.000 2.786 180 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 180 R CA 0.000 56.115 56.100 0.026 0.000 0.921 180 R CB 0.000 30.313 30.300 0.022 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535