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 1yl3_1_1 DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 R N 1.655 122.155 120.500 -0.001 0.000 2.480 3 R HA 0.553 4.893 4.340 0.000 0.000 0.303 3 R C 0.153 176.452 176.300 -0.002 0.000 0.985 3 R CA 0.588 56.687 56.100 -0.001 0.000 1.051 3 R CB 0.104 30.404 30.300 -0.001 0.000 0.935 3 R HN 0.049 nan 8.270 nan 0.000 0.410 4 A N 3.978 126.796 122.820 -0.002 0.000 3.154 4 A HA 0.126 4.446 4.320 0.000 0.000 0.310 4 A C 0.039 177.620 177.584 -0.005 0.000 1.093 4 A CA -0.717 51.318 52.037 -0.003 0.000 1.006 4 A CB 0.154 19.152 19.000 -0.003 0.000 1.084 4 A HN 0.717 nan 8.150 nan 0.000 0.549 5 K N 1.624 122.021 120.400 -0.005 0.000 2.972 5 K HA -0.016 4.304 4.320 0.000 0.000 0.257 5 K C 1.043 177.637 176.600 -0.010 0.000 1.118 5 K CA 0.620 56.904 56.287 -0.006 0.000 1.142 5 K CB -0.522 31.976 32.500 -0.004 0.000 1.252 5 K HN 0.766 nan 8.250 nan 0.000 0.266 6 T N -1.982 112.565 114.554 -0.012 0.000 3.052 6 T HA -0.210 4.140 4.350 0.000 0.000 0.270 6 T C 1.713 176.398 174.700 -0.025 0.000 1.181 6 T CA 0.811 62.900 62.100 -0.018 0.000 1.079 6 T CB -0.484 68.372 68.868 -0.019 0.000 0.817 6 T HN 0.502 nan 8.240 nan 0.000 0.592 7 G N 3.171 111.959 108.800 -0.021 0.000 2.911 7 G HA2 -0.215 3.745 3.960 0.000 0.000 0.193 7 G HA3 -0.215 3.745 3.960 0.000 0.000 0.193 7 G C 1.243 176.128 174.900 -0.026 0.000 1.364 7 G CA 1.376 46.462 45.100 -0.022 0.000 0.798 7 G HN 0.541 nan 8.290 nan 0.000 0.749 8 I N 0.730 121.291 120.570 -0.015 0.000 2.317 8 I HA -0.344 3.826 4.170 0.000 0.000 0.244 8 I C 2.722 178.827 176.117 -0.021 0.000 0.986 8 I CA 1.868 63.161 61.300 -0.012 0.000 1.286 8 I CB -1.800 36.195 38.000 -0.008 0.000 0.983 8 I HN 0.186 nan 8.210 nan 0.000 0.422 9 V N 0.844 120.744 119.914 -0.025 0.000 2.232 9 V HA -0.366 3.754 4.120 0.000 0.000 0.241 9 V C 2.626 178.689 176.094 -0.052 0.000 1.036 9 V CA 2.618 64.900 62.300 -0.030 0.000 0.993 9 V CB -1.139 30.669 31.823 -0.025 0.000 0.639 9 V HN 0.509 nan 8.190 nan 0.000 0.459 10 R N 0.858 121.310 120.500 -0.081 0.000 2.133 10 R HA -0.260 4.080 4.340 0.000 0.000 0.247 10 R C 2.608 178.781 176.300 -0.212 0.000 1.151 10 R CA 2.246 58.247 56.100 -0.165 0.000 0.971 10 R CB -0.393 29.776 30.300 -0.219 0.000 0.866 10 R HN 0.738 nan 8.270 nan 0.000 0.447 11 R N 0.507 120.933 120.500 -0.123 0.000 2.082 11 R HA -0.173 4.167 4.340 0.000 0.000 0.234 11 R C 2.060 178.337 176.300 -0.039 0.000 1.136 11 R CA 1.478 57.535 56.100 -0.071 0.000 0.935 11 R CB -0.794 29.495 30.300 -0.018 0.000 0.842 11 R HN 0.219 nan 8.270 nan 0.000 0.430 12 R N 0.283 120.764 120.500 -0.032 0.000 2.196 12 R HA -0.197 4.143 4.340 0.000 0.000 0.234 12 R C 2.548 178.838 176.300 -0.017 0.000 1.113 12 R CA 2.361 58.449 56.100 -0.021 0.000 0.899 12 R CB -0.560 29.728 30.300 -0.019 0.000 0.863 12 R HN 0.181 nan 8.270 nan 0.000 0.430 13 R N 0.012 120.505 120.500 -0.011 0.000 2.113 13 R HA -0.150 4.190 4.340 0.000 0.000 0.244 13 R C 2.117 178.442 176.300 0.041 0.000 1.142 13 R CA 1.866 57.975 56.100 0.015 0.000 0.953 13 R CB -1.055 29.281 30.300 0.060 0.000 0.860 13 R HN 0.573 nan 8.270 nan 0.000 0.438 14 H N -0.442 118.590 119.070 -0.064 0.000 2.289 14 H HA -0.161 4.395 4.556 0.000 0.000 0.296 14 H C 2.047 177.212 175.328 -0.272 0.000 1.091 14 H CA 1.525 57.499 56.048 -0.122 0.000 1.274 14 H CB -0.014 29.756 29.762 0.012 0.000 1.364 14 H HN 0.165 nan 8.280 nan 0.000 0.490 15 K N 1.588 121.947 120.400 -0.069 0.000 2.113 15 K HA -0.203 4.117 4.320 0.000 0.000 0.208 15 K C 1.977 178.503 176.600 -0.123 0.000 1.047 15 K CA 1.297 57.516 56.287 -0.114 0.000 0.928 15 K CB 0.001 32.471 32.500 -0.050 0.000 0.716 15 K HN 0.196 nan 8.250 nan 0.000 0.446 16 K N 0.253 120.588 120.400 -0.108 0.000 1.988 16 K HA -0.194 4.126 4.320 0.000 0.000 0.221 16 K C 2.028 178.517 176.600 -0.185 0.000 1.053 16 K CA 2.267 58.485 56.287 -0.115 0.000 0.959 16 K CB -0.403 32.037 32.500 -0.099 0.000 0.728 16 K HN 0.026 nan 8.250 nan 0.000 0.447 17 V N 2.187 121.902 119.914 -0.331 0.000 2.380 17 V HA -0.279 3.841 4.120 0.000 0.000 0.251 17 V C 2.389 178.286 176.094 -0.328 0.000 1.063 17 V CA 1.377 63.400 62.300 -0.461 0.000 1.055 17 V CB -0.546 30.659 31.823 -1.030 0.000 0.657 17 V HN 0.329 nan 8.190 nan 0.000 0.455 18 L N -0.076 120.975 121.223 -0.286 0.000 2.021 18 L HA -0.256 4.084 4.340 0.000 0.000 0.215 18 L C 2.484 179.347 176.870 -0.012 0.000 1.074 18 L CA 2.256 57.024 54.840 -0.121 0.000 0.760 18 L CB -1.193 40.803 42.059 -0.106 0.000 0.889 18 L HN 0.381 nan 8.230 nan 0.000 0.433 19 K N -1.121 119.257 120.400 -0.038 0.000 2.057 19 K HA -0.151 4.169 4.320 0.000 0.000 0.207 19 K C 2.119 178.728 176.600 0.015 0.000 1.049 19 K CA 0.815 57.100 56.287 -0.004 0.000 0.931 19 K CB -0.013 32.475 32.500 -0.021 0.000 0.714 19 K HN 0.109 nan 8.250 nan 0.000 0.440 20 R N 0.459 120.942 120.500 -0.029 0.000 2.159 20 R HA -0.148 4.192 4.340 0.000 0.000 0.252 20 R C 0.750 177.112 176.300 0.104 0.000 1.144 20 R CA 1.344 57.437 56.100 -0.012 0.000 0.961 20 R CB -1.091 29.152 30.300 -0.095 0.000 0.877 20 R HN 0.171 nan 8.270 nan 0.000 0.444 21 A N 2.686 125.598 122.820 0.153 0.000 2.618 21 A HA 0.026 4.346 4.320 0.000 0.000 0.293 21 A C 0.870 178.740 177.584 0.478 0.000 1.413 21 A CA 0.277 52.636 52.037 0.537 0.000 1.074 21 A CB -0.137 19.101 19.000 0.396 0.000 1.087 21 A HN 0.244 nan 8.150 nan 0.000 0.553 22 K N 1.838 122.421 120.400 0.306 0.000 1.993 22 K HA 0.024 4.344 4.320 0.000 0.000 0.222 22 K C 1.666 177.847 176.600 -0.699 0.000 1.021 22 K CA 1.424 57.589 56.287 -0.204 0.000 1.023 22 K CB 0.007 32.401 32.500 -0.176 0.000 0.799 22 K HN 0.610 nan 8.250 nan 0.000 0.444 23 G N -0.263 107.735 108.800 -1.336 0.000 2.535 23 G HA2 0.115 4.075 3.960 0.000 0.000 0.191 23 G HA3 0.115 4.075 3.960 0.000 0.000 0.191 23 G C 0.313 174.434 174.900 -1.299 0.000 1.242 23 G CA -0.037 44.390 45.100 -1.122 0.000 0.797 23 G HN 0.283 nan 8.290 nan 0.000 0.863 24 F N -0.510 119.402 119.950 -0.062 0.000 1.458 24 F HA -0.239 4.288 4.527 0.000 0.000 0.069 24 F C 0.531 176.250 175.800 -0.135 0.000 0.166 24 F CA -1.160 56.791 58.000 -0.081 0.000 0.309 24 F CB -0.992 38.020 39.000 0.020 0.000 0.715 24 F HN 0.132 nan 8.300 nan 0.000 0.666 25 W N 1.851 123.368 121.300 0.362 0.000 2.347 25 W HA 0.408 5.068 4.660 0.000 0.000 0.333 25 W C 1.132 177.764 176.519 0.189 0.000 1.383 25 W CA 0.172 57.634 57.345 0.196 0.000 1.283 25 W CB 0.236 29.770 29.460 0.124 0.000 1.253 25 W HN 0.745 nan 8.180 nan 0.000 0.563 26 G N 3.461 112.527 108.800 0.444 0.000 2.113 26 G HA2 0.152 4.112 3.960 0.000 0.000 0.263 26 G HA3 0.152 4.112 3.960 0.000 0.000 0.263 26 G C 0.639 175.740 174.900 0.334 0.000 0.954 26 G CA 0.855 46.154 45.100 0.331 0.000 0.996 26 G HN 0.758 nan 8.290 nan 0.000 0.381 27 S N 0.904 116.756 115.700 0.254 0.000 1.197 27 S HA -0.192 4.278 4.470 0.000 0.000 0.254 27 S C 2.121 176.819 174.600 0.163 0.000 0.565 27 S CA 0.710 59.019 58.200 0.181 0.000 0.947 27 S CB -1.180 62.101 63.200 0.135 0.000 0.833 27 S HN 0.983 nan 8.310 nan 0.000 0.487 28 R N 2.387 122.982 120.500 0.159 0.000 2.328 28 R HA 0.078 4.418 4.340 0.000 0.000 0.207 28 R C 1.823 178.130 176.300 0.012 0.000 1.056 28 R CA 1.624 57.720 56.100 -0.007 0.000 1.016 28 R CB -0.817 29.373 30.300 -0.184 0.000 0.872 28 R HN 0.600 nan 8.270 nan 0.000 0.471 29 S N 1.159 117.055 115.700 0.327 0.000 2.423 29 S HA -0.171 4.299 4.470 0.000 0.000 0.238 29 S C 1.164 175.993 174.600 0.383 0.000 1.028 29 S CA 1.472 60.040 58.200 0.615 0.000 1.000 29 S CB 0.053 63.479 63.200 0.375 0.000 0.797 29 S HN 0.516 nan 8.310 nan 0.000 0.487 30 K N -0.360 120.189 120.400 0.250 0.000 2.608 30 K HA 0.244 4.564 4.320 0.000 0.000 0.209 30 K C -0.279 176.488 176.600 0.278 0.000 1.369 30 K CA -0.103 56.354 56.287 0.284 0.000 1.029 30 K CB 0.418 33.012 32.500 0.157 0.000 1.139 30 K HN 0.296 nan 8.250 nan 0.000 0.623 31 Q N 1.331 121.234 119.800 0.172 0.000 2.771 31 Q HA -0.027 4.313 4.340 0.000 0.000 0.207 31 Q C -0.459 175.686 176.000 0.242 0.000 1.250 31 Q CA 0.252 56.130 55.803 0.124 0.000 0.894 31 Q CB -0.690 28.079 28.738 0.052 0.000 1.733 31 Q HN 0.402 nan 8.270 nan 0.000 0.503 32 Y N 0.083 120.418 120.300 0.059 0.000 2.878 32 Y HA -0.358 4.192 4.550 0.000 0.000 0.263 32 Y C 1.883 177.636 175.900 -0.245 0.000 1.175 32 Y CA 0.589 58.754 58.100 0.109 0.000 1.736 32 Y CB -0.263 38.224 38.460 0.044 0.000 0.970 32 Y HN 0.493 nan 8.280 nan 0.000 0.668 33 R N -1.072 119.407 120.500 -0.034 0.000 5.460 33 R HA 0.011 4.351 4.340 0.000 0.000 0.090 33 R C 1.521 177.791 176.300 -0.051 0.000 0.840 33 R CA 0.128 55.999 56.100 -0.383 0.000 0.937 33 R CB -0.603 29.510 30.300 -0.311 0.000 1.335 33 R HN -0.074 nan 8.270 nan 0.000 0.387 34 N N 1.583 120.261 118.700 -0.038 0.000 2.334 34 N HA -0.125 4.615 4.740 0.000 0.000 0.187 34 N C 1.216 176.727 175.510 0.001 0.000 1.016 34 N CA 1.356 54.391 53.050 -0.025 0.000 0.879 34 N CB -0.191 38.278 38.487 -0.031 0.000 0.965 34 N HN 0.414 nan 8.380 nan 0.000 0.438 35 A N 0.865 123.730 122.820 0.076 0.000 1.830 35 A HA -0.151 4.169 4.320 0.000 0.000 0.214 35 A C 1.696 179.336 177.584 0.092 0.000 1.218 35 A CA 1.426 53.492 52.037 0.047 0.000 0.628 35 A CB -1.285 17.845 19.000 0.217 0.000 0.860 35 A HN 0.162 nan 8.150 nan 0.000 0.454 36 F N 0.132 119.984 119.950 -0.163 0.000 2.068 36 F HA -0.386 4.141 4.527 0.000 0.000 0.289 36 F C 2.617 178.340 175.800 -0.127 0.000 1.089 36 F CA 2.161 60.074 58.000 -0.145 0.000 1.263 36 F CB -1.368 37.545 39.000 -0.144 0.000 0.955 36 F HN 0.540 nan 8.300 nan 0.000 0.501 37 Q N 0.170 120.029 119.800 0.098 0.000 1.975 37 Q HA -0.253 4.087 4.340 0.000 0.000 0.205 37 Q C 2.315 178.282 176.000 -0.055 0.000 0.990 37 Q CA 3.134 58.938 55.803 0.001 0.000 0.845 37 Q CB -0.415 28.308 28.738 -0.025 0.000 0.913 37 Q HN 0.595 nan 8.270 nan 0.000 0.420 38 T N 0.300 114.809 114.554 -0.075 0.000 2.668 38 T HA -0.299 4.051 4.350 0.000 0.000 0.265 38 T C 1.852 176.479 174.700 -0.122 0.000 1.041 38 T CA 1.806 63.838 62.100 -0.114 0.000 1.160 38 T CB -0.882 67.888 68.868 -0.164 0.000 0.857 38 T HN 0.352 nan 8.240 nan 0.000 0.455 39 L N 0.271 121.421 121.223 -0.122 0.000 1.943 39 L HA -0.092 4.248 4.340 0.000 0.000 0.215 39 L C 2.909 179.721 176.870 -0.098 0.000 1.074 39 L CA 1.605 56.379 54.840 -0.110 0.000 0.759 39 L CB -0.622 41.365 42.059 -0.120 0.000 0.888 39 L HN 0.264 nan 8.230 nan 0.000 0.433 40 L N 0.544 121.718 121.223 -0.082 0.000 2.119 40 L HA -0.371 3.969 4.340 0.000 0.000 0.226 40 L C 2.501 179.299 176.870 -0.119 0.000 1.093 40 L CA 2.767 57.556 54.840 -0.085 0.000 0.806 40 L CB -1.705 40.320 42.059 -0.057 0.000 0.902 40 L HN 0.713 nan 8.230 nan 0.000 0.444 41 N N -0.015 118.594 118.700 -0.152 0.000 2.135 41 N HA -0.153 4.587 4.740 0.000 0.000 0.186 41 N C 1.873 177.249 175.510 -0.223 0.000 1.027 41 N CA 1.349 54.242 53.050 -0.262 0.000 0.849 41 N CB -0.227 38.035 38.487 -0.374 0.000 1.002 41 N HN 0.253 nan 8.380 nan 0.000 0.425 42 A N 1.893 124.639 122.820 -0.124 0.000 1.881 42 A HA -0.154 4.166 4.320 0.000 0.000 0.219 42 A C 2.610 180.213 177.584 0.032 0.000 1.215 42 A CA 2.888 54.930 52.037 0.008 0.000 0.648 42 A CB -1.444 17.562 19.000 0.009 0.000 0.832 42 A HN 0.606 nan 8.150 nan 0.000 0.455 43 A N -1.338 121.434 122.820 -0.080 0.000 1.837 43 A HA -0.167 4.153 4.320 0.000 0.000 0.216 43 A C 2.297 179.703 177.584 -0.297 0.000 1.210 43 A CA 2.944 54.854 52.037 -0.212 0.000 0.632 43 A CB -1.744 17.094 19.000 -0.270 0.000 0.843 43 A HN 0.530 nan 8.150 nan 0.000 0.448 44 T N -0.966 113.441 114.554 -0.244 0.000 2.624 44 T HA -0.283 4.067 4.350 0.000 0.000 0.266 44 T C 1.716 176.503 174.700 0.145 0.000 1.050 44 T CA 2.088 64.135 62.100 -0.089 0.000 1.163 44 T CB -0.654 68.258 68.868 0.073 0.000 0.861 44 T HN 0.399 nan 8.240 nan 0.000 0.443 45 Y N 2.010 122.285 120.300 -0.041 0.000 1.940 45 Y HA -0.235 4.315 4.550 0.000 0.000 0.250 45 Y C 2.500 178.425 175.900 0.041 0.000 1.132 45 Y CA 1.504 59.612 58.100 0.013 0.000 1.079 45 Y CB -1.224 37.238 38.460 0.004 0.000 0.940 45 Y HN 0.489 nan 8.280 nan 0.000 0.490 46 E N -1.402 118.886 120.200 0.147 0.000 2.208 46 E HA -0.310 4.040 4.350 0.000 0.000 0.202 46 E C 2.112 178.814 176.600 0.169 0.000 1.014 46 E CA 1.667 58.127 56.400 0.100 0.000 0.819 46 E CB -0.768 28.974 29.700 0.070 0.000 0.735 46 E HN 0.631 nan 8.360 nan 0.000 0.469 47 Y N 1.386 121.730 120.300 0.074 0.000 2.049 47 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 47 Y C 2.803 178.726 175.900 0.037 0.000 1.143 47 Y CA 1.132 59.264 58.100 0.054 0.000 1.115 47 Y CB -0.117 38.379 38.460 0.061 0.000 0.975 47 Y HN -0.004 nan 8.280 nan 0.000 0.487 48 R N 0.403 121.053 120.500 0.250 0.000 2.133 48 R HA -0.255 4.085 4.340 0.000 0.000 0.245 48 R C 1.544 177.883 176.300 0.065 0.000 1.137 48 R CA 2.175 58.343 56.100 0.112 0.000 0.947 48 R CB -0.912 29.421 30.300 0.055 0.000 0.865 48 R HN 0.458 nan 8.270 nan 0.000 0.437 49 D N 0.011 120.442 120.400 0.052 0.000 2.106 49 D HA -0.151 4.489 4.640 0.000 0.000 0.191 49 D C 2.039 178.387 176.300 0.080 0.000 0.997 49 D CA 1.496 55.521 54.000 0.041 0.000 0.834 49 D CB -0.155 40.665 40.800 0.034 0.000 0.956 49 D HN 0.189 nan 8.370 nan 0.000 0.448 50 R N 0.109 120.674 120.500 0.108 0.000 2.162 50 R HA -0.231 4.109 4.340 0.000 0.000 0.245 50 R C 2.320 178.668 176.300 0.080 0.000 1.129 50 R CA 1.831 57.993 56.100 0.103 0.000 0.940 50 R CB -0.231 30.137 30.300 0.113 0.000 0.875 50 R HN 0.149 nan 8.270 nan 0.000 0.437 51 R N 0.307 120.844 120.500 0.062 0.000 2.073 51 R HA -0.009 4.331 4.340 0.000 0.000 0.229 51 R C 1.990 178.330 176.300 0.066 0.000 1.120 51 R CA 1.337 57.465 56.100 0.048 0.000 0.967 51 R CB -0.587 29.728 30.300 0.025 0.000 0.862 51 R HN 0.306 nan 8.270 nan 0.000 0.436 52 N N 1.577 120.313 118.700 0.060 0.000 2.020 52 N HA -0.259 4.481 4.740 0.000 0.000 0.200 52 N C 1.285 176.860 175.510 0.108 0.000 1.054 52 N CA 1.833 54.918 53.050 0.058 0.000 0.874 52 N CB -0.637 37.866 38.487 0.027 0.000 1.075 52 N HN 0.166 nan 8.380 nan 0.000 0.446 53 K N 0.957 121.442 120.400 0.142 0.000 2.113 53 K HA -0.299 4.021 4.320 0.000 0.000 0.224 53 K C 1.870 178.812 176.600 0.570 0.000 0.975 53 K CA 2.433 58.898 56.287 0.296 0.000 0.973 53 K CB -0.429 32.299 32.500 0.380 0.000 0.867 53 K HN 0.266 nan 8.250 nan 0.000 0.470 54 K N 0.503 121.168 120.400 0.441 0.000 2.107 54 K HA -0.256 4.064 4.320 0.000 0.000 0.211 54 K C 2.241 179.082 176.600 0.401 0.000 1.049 54 K CA 2.146 58.654 56.287 0.369 0.000 0.927 54 K CB -0.253 32.307 32.500 0.100 0.000 0.714 54 K HN 0.250 nan 8.250 nan 0.000 0.452 55 R N 0.927 121.566 120.500 0.231 0.000 2.088 55 R HA -0.149 4.191 4.340 0.000 0.000 0.232 55 R C 1.986 178.372 176.300 0.144 0.000 1.136 55 R CA 1.788 57.974 56.100 0.144 0.000 0.926 55 R CB -0.722 29.623 30.300 0.075 0.000 0.837 55 R HN 0.277 nan 8.270 nan 0.000 0.429 56 D N 0.540 120.972 120.400 0.054 0.000 2.242 56 D HA -0.233 4.407 4.640 0.000 0.000 0.190 56 D C 1.910 178.162 176.300 -0.080 0.000 1.012 56 D CA 1.729 55.667 54.000 -0.104 0.000 0.875 56 D CB -0.443 40.179 40.800 -0.297 0.000 0.922 56 D HN 0.170 nan 8.370 nan 0.000 0.448 57 F N 1.223 121.257 119.950 0.139 0.000 2.051 57 F HA -0.121 4.406 4.527 0.000 0.000 0.296 57 F C 2.679 178.705 175.800 0.378 0.000 1.122 57 F CA 1.145 59.319 58.000 0.291 0.000 1.201 57 F CB -0.635 38.607 39.000 0.404 0.000 0.978 57 F HN -0.179 nan 8.300 nan 0.000 0.472 58 R N 0.273 121.003 120.500 0.383 0.000 2.261 58 R HA -0.293 4.047 4.340 0.000 0.000 0.252 58 R C 2.298 178.727 176.300 0.215 0.000 1.116 58 R CA 2.172 58.376 56.100 0.172 0.000 0.942 58 R CB -0.743 29.609 30.300 0.087 0.000 0.932 58 R HN 0.251 nan 8.270 nan 0.000 0.441 59 R N 0.659 121.252 120.500 0.154 0.000 2.096 59 R HA -0.133 4.207 4.340 0.000 0.000 0.229 59 R C 2.554 178.929 176.300 0.124 0.000 1.134 59 R CA 1.585 57.738 56.100 0.087 0.000 0.917 59 R CB -1.136 29.177 30.300 0.022 0.000 0.832 59 R HN 0.231 nan 8.270 nan 0.000 0.430 60 L N -0.400 120.896 121.223 0.120 0.000 2.077 60 L HA -0.304 4.036 4.340 0.000 0.000 0.231 60 L C 2.571 179.473 176.870 0.052 0.000 1.100 60 L CA 2.319 57.183 54.840 0.039 0.000 0.819 60 L CB -0.783 41.282 42.059 0.010 0.000 0.913 60 L HN 0.251 nan 8.230 nan 0.000 0.446 61 W N -0.869 120.448 121.300 0.028 0.000 2.352 61 W HA -0.182 4.478 4.660 0.000 0.000 0.322 61 W C 2.418 178.913 176.519 -0.041 0.000 1.208 61 W CA 0.459 57.817 57.345 0.022 0.000 1.286 61 W CB -0.960 28.537 29.460 0.061 0.000 1.167 61 W HN -0.019 nan 8.180 nan 0.000 0.469 62 I N 0.486 121.180 120.570 0.207 0.000 2.267 62 I HA -0.450 3.720 4.170 0.000 0.000 0.239 62 I C 2.310 178.332 176.117 -0.158 0.000 0.984 62 I CA 2.214 63.505 61.300 -0.015 0.000 1.272 62 I CB -1.963 36.015 38.000 -0.036 0.000 0.976 62 I HN 0.290 nan 8.210 nan 0.000 0.407 63 Q N -0.200 119.536 119.800 -0.106 0.000 1.969 63 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 63 Q C 2.442 178.365 176.000 -0.127 0.000 0.978 63 Q CA 1.049 56.760 55.803 -0.153 0.000 0.830 63 Q CB -0.037 28.633 28.738 -0.112 0.000 0.896 63 Q HN 0.335 nan 8.270 nan 0.000 0.431 64 R N 0.211 120.652 120.500 -0.099 0.000 2.196 64 R HA -0.244 4.096 4.340 0.000 0.000 0.259 64 R C 2.274 178.522 176.300 -0.087 0.000 1.154 64 R CA 1.741 57.774 56.100 -0.111 0.000 0.976 64 R CB -0.451 29.761 30.300 -0.146 0.000 0.888 64 R HN 0.349 nan 8.270 nan 0.000 0.453 65 I N 1.602 122.148 120.570 -0.039 0.000 2.044 65 I HA -0.392 3.778 4.170 0.000 0.000 0.234 65 I C 1.838 177.954 176.117 -0.002 0.000 1.031 65 I CA 1.766 63.090 61.300 0.041 0.000 1.305 65 I CB -1.468 36.544 38.000 0.020 0.000 1.026 65 I HN 0.305 nan 8.210 nan 0.000 0.392 66 N N 1.462 119.974 118.700 -0.314 0.000 2.069 66 N HA -0.236 4.504 4.740 0.000 0.000 0.196 66 N C 1.839 177.378 175.510 0.049 0.000 1.024 66 N CA 1.891 54.781 53.050 -0.267 0.000 0.869 66 N CB -0.841 37.356 38.487 -0.484 0.000 1.035 66 N HN 0.487 nan 8.380 nan 0.000 0.434 67 A N 0.801 123.604 122.820 -0.028 0.000 1.881 67 A HA -0.178 4.142 4.320 0.000 0.000 0.219 67 A C 2.500 180.104 177.584 0.033 0.000 1.215 67 A CA 2.636 54.663 52.037 -0.016 0.000 0.648 67 A CB -1.467 17.495 19.000 -0.064 0.000 0.832 67 A HN 0.441 nan 8.150 nan 0.000 0.455 68 G N -1.388 107.439 108.800 0.046 0.000 2.404 68 G HA2 0.100 4.060 3.960 0.000 0.000 0.214 68 G HA3 0.100 4.060 3.960 0.000 0.000 0.214 68 G C 1.821 176.915 174.900 0.324 0.000 1.189 68 G CA 1.507 46.701 45.100 0.157 0.000 0.789 68 G HN 0.932 nan 8.290 nan 0.000 0.533 69 A N 0.904 123.875 122.820 0.252 0.000 1.883 69 A HA -0.082 4.238 4.320 0.000 0.000 0.217 69 A C 2.456 180.131 177.584 0.152 0.000 1.186 69 A CA 1.836 53.801 52.037 -0.119 0.000 0.624 69 A CB -0.426 17.544 19.000 -1.717 0.000 0.822 69 A HN 0.360 nan 8.150 nan 0.000 0.444 70 R N -0.946 119.647 120.500 0.156 0.000 2.070 70 R HA -0.040 4.300 4.340 0.000 0.000 0.232 70 R C 2.231 178.633 176.300 0.171 0.000 1.138 70 R CA 1.217 57.416 56.100 0.165 0.000 0.936 70 R CB -0.835 29.579 30.300 0.191 0.000 0.839 70 R HN 0.550 nan 8.270 nan 0.000 0.429 71 L N 0.424 121.733 121.223 0.143 0.000 2.064 71 L HA -0.394 3.946 4.340 0.000 0.000 0.234 71 L C 2.345 179.281 176.870 0.111 0.000 1.103 71 L CA 2.083 56.975 54.840 0.086 0.000 0.824 71 L CB -0.448 41.631 42.059 0.033 0.000 0.919 71 L HN 0.381 nan 8.230 nan 0.000 0.447 72 H N -1.759 117.415 119.070 0.174 0.000 2.270 72 H HA -0.083 4.473 4.556 0.000 0.000 0.299 72 H C 1.221 176.621 175.328 0.119 0.000 1.077 72 H CA 1.260 57.399 56.048 0.152 0.000 1.294 72 H CB 0.012 29.888 29.762 0.191 0.000 1.371 72 H HN 0.572 nan 8.280 nan 0.000 0.491 73 G N -1.171 107.802 108.800 0.289 0.000 3.584 73 G HA2 0.083 4.043 3.960 0.000 0.000 0.223 73 G HA3 0.083 4.043 3.960 0.000 0.000 0.223 73 G C -0.766 174.227 174.900 0.154 0.000 0.932 73 G CA -0.537 44.669 45.100 0.177 0.000 1.111 73 G HN -0.000 nan 8.290 nan 0.000 0.689 74 M N 0.530 120.263 119.600 0.221 0.000 2.373 74 M HA 0.386 4.866 4.480 0.000 0.000 0.290 74 M C -0.917 175.433 176.300 0.082 0.000 1.143 74 M CA -1.235 54.179 55.300 0.190 0.000 0.949 74 M CB 1.451 34.151 32.600 0.167 0.000 1.756 74 M HN 0.071 nan 8.290 nan 0.000 0.494 75 N N 0.487 119.138 118.700 -0.082 0.000 2.354 75 N HA 0.206 4.946 4.740 0.000 0.000 0.246 75 N C 0.520 175.637 175.510 -0.655 0.000 1.285 75 N CA 0.215 53.030 53.050 -0.392 0.000 0.925 75 N CB 0.652 39.122 38.487 -0.029 0.000 1.174 75 N HN 0.502 nan 8.380 nan 0.000 0.478 76 Y N -0.009 120.298 120.300 0.012 0.000 2.274 76 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 76 Y C 2.581 178.552 175.900 0.119 0.000 1.145 76 Y CA 1.181 59.304 58.100 0.038 0.000 1.203 76 Y CB -0.727 37.720 38.460 -0.022 0.000 0.984 76 Y HN 0.550 nan 8.280 nan 0.000 0.533 77 S N -0.139 115.594 115.700 0.056 0.000 2.365 77 S HA -0.279 4.191 4.470 0.000 0.000 0.221 77 S C 2.201 176.832 174.600 0.051 0.000 1.037 77 S CA 2.102 60.340 58.200 0.063 0.000 1.060 77 S CB -1.488 61.741 63.200 0.049 0.000 0.974 77 S HN 0.612 nan 8.310 nan 0.000 0.427 78 T N -0.022 114.555 114.554 0.039 0.000 2.595 78 T HA -0.123 4.227 4.350 0.000 0.000 0.264 78 T C 1.530 176.253 174.700 0.038 0.000 1.058 78 T CA 1.436 63.554 62.100 0.030 0.000 1.166 78 T CB -1.284 67.598 68.868 0.023 0.000 0.863 78 T HN 0.251 nan 8.240 nan 0.000 0.415 79 F N 1.969 121.823 119.950 -0.161 0.000 2.045 79 F HA -0.089 4.438 4.527 0.000 0.000 0.297 79 F C 2.478 178.236 175.800 -0.070 0.000 1.114 79 F CA 1.169 59.090 58.000 -0.133 0.000 1.207 79 F CB -0.957 37.944 39.000 -0.166 0.000 0.964 79 F HN 0.138 nan 8.300 nan 0.000 0.486 80 I N -0.524 120.163 120.570 0.195 0.000 2.151 80 I HA -0.372 3.798 4.170 0.000 0.000 0.243 80 I C 2.180 178.326 176.117 0.049 0.000 1.080 80 I CA 1.623 62.993 61.300 0.118 0.000 1.339 80 I CB -0.621 37.449 38.000 0.117 0.000 1.039 80 I HN 0.165 nan 8.210 nan 0.000 0.409 81 N N 1.103 119.820 118.700 0.030 0.000 2.051 81 N HA -0.108 4.632 4.740 0.000 0.000 0.192 81 N C 1.949 177.439 175.510 -0.032 0.000 1.049 81 N CA 1.767 54.816 53.050 -0.002 0.000 0.845 81 N CB -0.881 37.605 38.487 -0.003 0.000 1.031 81 N HN 0.354 nan 8.380 nan 0.000 0.425 82 G N 1.171 109.931 108.800 -0.067 0.000 2.476 82 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 82 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 82 G C 1.674 176.524 174.900 -0.084 0.000 1.164 82 G CA 0.792 45.837 45.100 -0.093 0.000 0.768 82 G HN 0.270 nan 8.290 nan 0.000 0.560 83 L N -0.027 121.144 121.223 -0.087 0.000 2.010 83 L HA -0.216 4.124 4.340 0.000 0.000 0.219 83 L C 3.041 179.891 176.870 -0.034 0.000 1.077 83 L CA 2.070 56.873 54.840 -0.061 0.000 0.773 83 L CB -0.192 41.860 42.059 -0.012 0.000 0.892 83 L HN 0.206 nan 8.230 nan 0.000 0.436 84 K N -1.214 119.175 120.400 -0.018 0.000 2.155 84 K HA -0.129 4.191 4.320 0.000 0.000 0.203 84 K C 2.146 178.733 176.600 -0.022 0.000 1.052 84 K CA 0.593 56.873 56.287 -0.013 0.000 0.948 84 K CB -0.098 32.401 32.500 -0.002 0.000 0.728 84 K HN 0.223 nan 8.250 nan 0.000 0.448 85 R N 0.997 121.479 120.500 -0.031 0.000 2.140 85 R HA -0.234 4.106 4.340 0.000 0.000 0.250 85 R C 1.588 177.869 176.300 -0.032 0.000 1.150 85 R CA 1.151 57.231 56.100 -0.033 0.000 0.966 85 R CB -0.670 29.603 30.300 -0.044 0.000 0.869 85 R HN 0.247 nan 8.270 nan 0.000 0.445 86 A N 0.044 122.842 122.820 -0.037 0.000 5.395 86 A HA -0.404 3.916 4.320 0.000 0.000 0.895 86 A C 0.849 178.416 177.584 -0.028 0.000 1.506 86 A CA 2.474 54.491 52.037 -0.034 0.000 2.977 86 A CB -0.970 18.014 19.000 -0.027 0.000 1.672 86 A HN 0.711 nan 8.150 nan 0.000 0.958 87 N N -5.302 113.384 118.700 -0.022 0.000 2.461 87 N HA -0.118 4.622 4.740 0.000 0.000 0.261 87 N C 0.394 175.895 175.510 -0.016 0.000 1.627 87 N CA 0.642 53.681 53.050 -0.018 0.000 3.223 87 N CB -0.603 37.872 38.487 -0.020 0.000 1.548 87 N HN 0.585 nan 8.380 nan 0.000 1.141 88 I N 0.883 121.443 120.570 -0.016 0.000 3.928 88 I HA 0.397 4.567 4.170 0.000 0.000 0.335 88 I C -0.860 175.250 176.117 -0.012 0.000 1.325 88 I CA 0.762 62.054 61.300 -0.013 0.000 1.107 88 I CB -0.624 37.368 38.000 -0.013 0.000 1.014 88 I HN 0.157 nan 8.210 nan 0.000 0.400 89 D N 2.539 122.930 120.400 -0.015 0.000 2.738 89 D HA 0.519 5.159 4.640 0.000 0.000 0.218 89 D C -0.613 175.679 176.300 -0.014 0.000 1.345 89 D CA -0.068 53.924 54.000 -0.013 0.000 0.943 89 D CB 2.548 43.339 40.800 -0.015 0.000 1.514 89 D HN -0.018 nan 8.370 nan 0.000 0.585 90 L N 1.983 123.202 121.223 -0.008 0.000 2.568 90 L HA 0.478 4.818 4.340 0.000 0.000 0.262 90 L C -0.639 176.232 176.870 0.001 0.000 0.980 90 L CA -0.605 54.233 54.840 -0.004 0.000 0.882 90 L CB 1.861 43.916 42.059 -0.007 0.000 1.198 90 L HN 0.191 nan 8.230 nan 0.000 0.425 91 N N 2.232 120.939 118.700 0.012 0.000 2.425 91 N HA 0.408 5.148 4.740 0.000 0.000 0.289 91 N C -0.311 175.226 175.510 0.044 0.000 1.074 91 N CA -0.462 52.599 53.050 0.018 0.000 0.905 91 N CB 2.771 41.275 38.487 0.028 0.000 1.586 91 N HN 0.600 nan 8.380 nan 0.000 0.490 92 R N 1.075 121.587 120.500 0.020 0.000 2.121 92 R HA 0.230 4.570 4.340 0.000 0.000 0.206 92 R C -0.186 176.136 176.300 0.037 0.000 1.094 92 R CA 0.413 56.538 56.100 0.042 0.000 1.055 92 R CB 0.211 30.502 30.300 -0.014 0.000 0.964 92 R HN 0.324 nan 8.270 nan 0.000 0.473 93 K N 1.458 121.763 120.400 -0.159 0.000 2.264 93 K HA 0.267 4.587 4.320 0.000 0.000 0.277 93 K C -0.045 176.677 176.600 0.202 0.000 1.067 93 K CA -0.186 55.853 56.287 -0.413 0.000 0.900 93 K CB 1.670 33.353 32.500 -1.361 0.000 1.124 93 K HN -0.026 nan 8.250 nan 0.000 0.469 94 V N 1.673 122.119 119.914 0.886 0.000 0.362 94 V HA -0.274 3.846 4.120 0.000 0.000 0.206 94 V C 1.593 177.948 176.094 0.435 0.000 2.883 94 V CA 0.423 63.094 62.300 0.619 0.000 3.888 94 V CB -1.392 30.635 31.823 0.340 0.000 1.126 94 V HN 0.602 nan 8.190 nan 0.000 1.188 95 L N 0.692 122.192 121.223 0.461 0.000 1.941 95 L HA -0.241 4.099 4.340 0.000 0.000 0.224 95 L C 2.782 180.077 176.870 0.709 0.000 1.081 95 L CA 2.761 57.918 54.840 0.529 0.000 0.784 95 L CB -1.020 41.323 42.059 0.474 0.000 0.894 95 L HN 0.595 nan 8.230 nan 0.000 0.436 96 A N 0.002 123.151 122.820 0.548 0.000 1.852 96 A HA -0.344 3.976 4.320 0.000 0.000 0.217 96 A C 1.912 179.449 177.584 -0.079 0.000 1.215 96 A CA 2.410 54.547 52.037 0.168 0.000 0.641 96 A CB -1.123 17.967 19.000 0.151 0.000 0.838 96 A HN 0.584 nan 8.150 nan 0.000 0.450 97 D N -0.748 119.642 120.400 -0.018 0.000 2.565 97 D HA -0.251 4.389 4.640 0.000 0.000 0.189 97 D C 1.712 177.967 176.300 -0.076 0.000 1.052 97 D CA 2.281 56.222 54.000 -0.099 0.000 0.889 97 D CB -0.349 40.410 40.800 -0.069 0.000 0.911 97 D HN 0.398 nan 8.370 nan 0.000 0.464 98 I N 1.011 121.593 120.570 0.021 0.000 2.333 98 I HA -0.089 4.081 4.170 0.000 0.000 0.246 98 I C 2.553 178.591 176.117 -0.131 0.000 1.106 98 I CA 0.550 61.873 61.300 0.038 0.000 1.411 98 I CB -0.920 37.198 38.000 0.196 0.000 1.082 98 I HN -0.077 nan 8.210 nan 0.000 0.420 99 A N 0.769 123.185 122.820 -0.672 0.000 1.985 99 A HA -0.309 4.011 4.320 0.000 0.000 0.223 99 A C 2.458 179.734 177.584 -0.513 0.000 1.189 99 A CA 2.565 53.739 52.037 -1.439 0.000 0.658 99 A CB -1.135 16.226 19.000 -2.732 0.000 0.820 99 A HN 0.440 nan 8.150 nan 0.000 0.464 100 A N -0.320 122.273 122.820 -0.379 0.000 1.824 100 A HA -0.079 4.241 4.320 0.000 0.000 0.215 100 A C 2.110 179.624 177.584 -0.116 0.000 1.244 100 A CA 1.337 53.250 52.037 -0.207 0.000 0.604 100 A CB -0.614 18.280 19.000 -0.176 0.000 0.900 100 A HN 0.468 nan 8.150 nan 0.000 0.455 101 R N 0.114 120.566 120.500 -0.080 0.000 2.178 101 R HA -0.158 4.182 4.340 0.000 0.000 0.257 101 R C -0.187 176.112 176.300 -0.001 0.000 1.163 101 R CA 1.727 57.809 56.100 -0.030 0.000 0.981 101 R CB -0.749 29.547 30.300 -0.008 0.000 0.878 101 R HN 0.575 nan 8.270 nan 0.000 0.454 102 E N -1.099 119.114 120.200 0.022 0.000 2.649 102 E HA 0.171 4.521 4.350 0.000 0.000 0.310 102 E C -1.940 174.712 176.600 0.087 0.000 1.036 102 E CA -1.525 54.905 56.400 0.051 0.000 0.772 102 E CB 1.648 31.387 29.700 0.064 0.000 1.513 102 E HN -0.142 nan 8.360 nan 0.000 0.384 103 P HA -0.320 nan 4.420 nan 0.000 0.218 103 P C 0.594 177.977 177.300 0.139 0.000 1.165 103 P CA 1.664 64.808 63.100 0.073 0.000 0.922 103 P CB 0.561 32.283 31.700 0.036 0.000 0.794 104 E N 0.175 120.442 120.200 0.113 0.000 2.001 104 E HA -0.129 4.221 4.350 0.000 0.000 0.195 104 E C 2.462 179.155 176.600 0.154 0.000 1.002 104 E CA 1.296 57.769 56.400 0.121 0.000 0.819 104 E CB -1.018 28.730 29.700 0.080 0.000 0.769 104 E HN 0.149 nan 8.360 nan 0.000 0.454 105 A N 1.230 124.135 122.820 0.141 0.000 1.900 105 A HA -0.319 4.001 4.320 0.000 0.000 0.225 105 A C 2.091 179.797 177.584 0.204 0.000 1.414 105 A CA 2.204 54.331 52.037 0.149 0.000 0.702 105 A CB -1.277 17.816 19.000 0.155 0.000 0.845 105 A HN 0.305 nan 8.150 nan 0.000 0.478 106 F N 0.347 120.353 119.950 0.094 0.000 2.010 106 F HA -0.216 4.311 4.527 0.000 0.000 0.296 106 F C 2.346 178.242 175.800 0.160 0.000 1.146 106 F CA 2.359 60.438 58.000 0.132 0.000 1.181 106 F CB -0.309 38.777 39.000 0.143 0.000 0.965 106 F HN 0.104 nan 8.300 nan 0.000 0.480 107 K N 0.604 121.243 120.400 0.398 0.000 2.008 107 K HA -0.371 3.949 4.320 0.000 0.000 0.231 107 K C 2.102 178.782 176.600 0.134 0.000 1.031 107 K CA 1.932 58.449 56.287 0.384 0.000 0.995 107 K CB -1.769 30.889 32.500 0.263 0.000 0.747 107 K HN 0.409 nan 8.250 nan 0.000 0.447 108 A N 1.338 124.207 122.820 0.082 0.000 1.882 108 A HA -0.264 4.056 4.320 0.000 0.000 0.220 108 A C 2.527 180.073 177.584 -0.064 0.000 1.253 108 A CA 2.467 54.506 52.037 0.004 0.000 0.664 108 A CB -1.125 17.887 19.000 0.020 0.000 0.838 108 A HN 0.357 nan 8.150 nan 0.000 0.460 109 L N -0.822 120.359 121.223 -0.070 0.000 2.030 109 L HA -0.292 4.048 4.340 0.000 0.000 0.222 109 L C 2.605 179.334 176.870 -0.235 0.000 1.082 109 L CA 2.067 56.812 54.840 -0.159 0.000 0.785 109 L CB -0.417 41.502 42.059 -0.233 0.000 0.895 109 L HN 0.333 nan 8.230 nan 0.000 0.439 110 V N 0.079 119.843 119.914 -0.250 0.000 2.252 110 V HA -0.384 3.736 4.120 0.000 0.000 0.249 110 V C 2.010 177.884 176.094 -0.366 0.000 1.056 110 V CA 2.290 64.388 62.300 -0.337 0.000 1.022 110 V CB -0.723 30.909 31.823 -0.318 0.000 0.641 110 V HN 0.568 nan 8.190 nan 0.000 0.445 111 D N 0.854 121.079 120.400 -0.291 0.000 2.212 111 D HA -0.238 4.402 4.640 0.000 0.000 0.197 111 D C 2.194 178.374 176.300 -0.201 0.000 1.004 111 D CA 1.923 55.785 54.000 -0.229 0.000 0.864 111 D CB -0.919 39.798 40.800 -0.138 0.000 1.027 111 D HN 0.411 nan 8.370 nan 0.000 0.455 112 A N 0.636 123.363 122.820 -0.156 0.000 1.909 112 A HA -0.317 4.003 4.320 0.000 0.000 0.221 112 A C 2.284 179.769 177.584 -0.166 0.000 1.223 112 A CA 3.532 55.490 52.037 -0.132 0.000 0.658 112 A CB -1.226 17.710 19.000 -0.106 0.000 0.831 112 A HN 0.334 nan 8.150 nan 0.000 0.462 113 S N 0.333 115.899 115.700 -0.224 0.000 2.353 113 S HA -0.282 4.188 4.470 0.000 0.000 0.222 113 S C 1.880 176.317 174.600 -0.271 0.000 1.035 113 S CA 1.465 59.503 58.200 -0.270 0.000 1.025 113 S CB -0.629 62.330 63.200 -0.402 0.000 0.902 113 S HN 0.698 nan 8.310 nan 0.000 0.440 114 R N 2.264 122.581 120.500 -0.306 0.000 2.159 114 R HA -0.160 4.180 4.340 0.000 0.000 0.252 114 R C 2.151 178.346 176.300 -0.175 0.000 1.144 114 R CA 1.843 57.791 56.100 -0.253 0.000 0.961 114 R CB -0.861 29.304 30.300 -0.225 0.000 0.877 114 R HN 0.564 nan 8.270 nan 0.000 0.444 115 N N 0.689 119.296 118.700 -0.155 0.000 2.171 115 N HA -0.086 4.654 4.740 0.000 0.000 0.184 115 N C 1.974 177.421 175.510 -0.105 0.000 1.021 115 N CA 1.050 54.032 53.050 -0.112 0.000 0.854 115 N CB -0.289 38.139 38.487 -0.099 0.000 0.994 115 N HN 0.240 nan 8.380 nan 0.000 0.426 116 A N 2.561 125.309 122.820 -0.121 0.000 1.957 116 A HA -0.332 3.988 4.320 0.000 0.000 0.224 116 A C 2.199 179.728 177.584 -0.090 0.000 1.287 116 A CA 2.478 54.452 52.037 -0.105 0.000 0.682 116 A CB -0.695 18.229 19.000 -0.127 0.000 0.833 116 A HN 0.550 nan 8.150 nan 0.000 0.482 117 R N -0.028 120.408 120.500 -0.106 0.000 2.029 117 R HA 0.243 4.583 4.340 0.000 0.000 0.210 117 R C 1.316 177.575 176.300 -0.068 0.000 1.272 117 R CA 0.812 56.861 56.100 -0.085 0.000 0.998 117 R CB -0.644 29.597 30.300 -0.098 0.000 0.823 117 R HN 0.714 nan 8.270 nan 0.000 0.481 118 Q N 0.000 119.758 119.800 -0.071 0.000 2.315 118 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 118 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 118 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481