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 1q0m_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.283 175.328 -0.075 0.000 0.993 1 H CA 0.000 55.814 56.048 -0.389 0.000 1.023 1 H CB 0.000 29.635 29.762 -0.211 0.000 1.292 2 C N -0.203 118.873 119.300 -0.374 0.000 2.791 2 C HA 0.326 4.786 4.460 0.000 0.000 0.270 2 C C 0.907 175.865 174.990 -0.054 0.000 1.257 2 C CA 0.462 59.374 59.018 -0.177 0.000 1.699 2 C CB -0.198 27.380 27.740 -0.270 0.000 1.904 2 C HN 0.549 nan 8.230 nan 0.000 0.603 3 D N -0.740 119.644 120.400 -0.026 0.000 3.090 3 D HA -0.165 4.475 4.640 0.000 0.000 0.215 3 D C 0.598 176.901 176.300 0.005 0.000 1.140 3 D CA 0.919 54.937 54.000 0.030 0.000 0.937 3 D CB -1.377 39.458 40.800 0.058 0.000 1.108 3 D HN 0.520 nan 8.370 nan 0.000 0.420 4 L N 0.677 121.880 121.223 -0.033 0.000 2.027 4 L HA 0.170 4.510 4.340 0.000 0.000 0.206 4 L C -1.047 175.820 176.870 -0.005 0.000 1.074 4 L CA 1.472 56.297 54.840 -0.026 0.000 0.745 4 L CB -1.222 40.807 42.059 -0.050 0.000 0.898 4 L HN 0.166 nan 8.230 nan 0.000 0.433 5 P HA 0.150 nan 4.420 nan 0.000 0.281 5 P C 0.387 177.660 177.300 -0.044 0.000 1.249 5 P CA -0.101 62.996 63.100 -0.005 0.000 0.810 5 P CB 1.390 33.126 31.700 0.061 0.000 1.008 6 C N -1.548 117.680 119.300 -0.120 0.000 2.735 6 C HA 0.511 4.971 4.460 0.000 0.000 0.271 6 C C 1.616 176.550 174.990 -0.093 0.000 1.281 6 C CA 0.472 59.411 59.018 -0.132 0.000 1.719 6 C CB -1.148 26.456 27.740 -0.227 0.000 2.024 6 C HN 0.804 nan 8.230 nan 0.000 0.566 7 G N 0.776 109.526 108.800 -0.083 0.000 2.159 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.256 7 G HA3 -0.187 3.773 3.960 0.000 0.000 0.256 7 G C -0.124 174.793 174.900 0.028 0.000 0.977 7 G CA 0.344 45.476 45.100 0.053 0.000 0.652 7 G HN 0.926 nan 8.290 nan 0.000 0.531 8 V N 0.776 120.579 119.914 -0.186 0.000 2.347 8 V HA 0.738 4.859 4.120 0.000 0.000 0.280 8 V C -0.337 175.647 176.094 -0.184 0.000 1.021 8 V CA -0.679 61.576 62.300 -0.074 0.000 0.847 8 V CB 0.789 32.607 31.823 -0.008 0.000 0.990 8 V HN 0.274 nan 8.190 nan 0.000 0.444 9 Y N 2.091 122.439 120.300 0.081 0.000 2.562 9 Y HA 0.723 5.274 4.550 0.000 0.000 0.345 9 Y C -0.380 175.322 175.900 -0.331 0.000 1.045 9 Y CA -1.021 57.013 58.100 -0.109 0.000 1.028 9 Y CB 2.403 40.745 38.460 -0.197 0.000 1.297 9 Y HN 0.547 nan 8.280 nan 0.000 0.463 10 D N 1.717 121.867 120.400 -0.417 0.000 2.726 10 D HA 0.241 4.881 4.640 0.000 0.000 0.203 10 D C -2.580 173.360 176.300 -0.600 0.000 1.297 10 D CA -1.673 51.995 54.000 -0.554 0.000 0.863 10 D CB 2.681 43.382 40.800 -0.166 0.000 1.669 10 D HN 0.130 nan 8.370 nan 0.000 0.561 11 P HA -0.011 nan 4.420 nan 0.000 0.226 11 P C 1.060 178.214 177.300 -0.244 0.000 1.146 11 P CA 0.851 63.665 63.100 -0.476 0.000 0.773 11 P CB 0.302 31.737 31.700 -0.441 0.000 0.772 12 A N -0.208 122.501 122.820 -0.185 0.000 1.978 12 A HA -0.277 4.043 4.320 0.000 0.000 0.220 12 A C 2.188 179.664 177.584 -0.181 0.000 1.170 12 A CA 1.506 53.476 52.037 -0.113 0.000 0.636 12 A CB -1.000 17.964 19.000 -0.059 0.000 0.810 12 A HN 0.239 nan 8.150 nan 0.000 0.448 13 Q N -0.722 118.886 119.800 -0.320 0.000 2.050 13 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 13 Q C 2.490 178.255 176.000 -0.390 0.000 0.980 13 Q CA 1.466 56.957 55.803 -0.520 0.000 0.840 13 Q CB -0.382 27.765 28.738 -0.984 0.000 0.898 13 Q HN 0.690 nan 8.270 nan 0.000 0.424 14 A N 1.318 123.993 122.820 -0.241 0.000 1.898 14 A HA -0.204 4.116 4.320 0.000 0.000 0.216 14 A C 2.056 179.645 177.584 0.009 0.000 1.181 14 A CA 1.474 53.518 52.037 0.011 0.000 0.620 14 A CB -0.510 18.508 19.000 0.029 0.000 0.819 14 A HN 0.242 nan 8.150 nan 0.000 0.442 15 R N -0.366 120.113 120.500 -0.035 0.000 2.081 15 R HA -0.083 4.257 4.340 0.000 0.000 0.235 15 R C 2.067 178.366 176.300 -0.002 0.000 1.131 15 R CA 1.722 57.817 56.100 -0.008 0.000 0.960 15 R CB -0.397 29.896 30.300 -0.012 0.000 0.856 15 R HN 0.557 nan 8.270 nan 0.000 0.436 16 I N 0.876 121.433 120.570 -0.021 0.000 2.226 16 I HA -0.242 3.928 4.170 0.000 0.000 0.245 16 I C 1.509 177.636 176.117 0.018 0.000 1.100 16 I CA 1.520 62.816 61.300 -0.008 0.000 1.374 16 I CB -0.019 37.966 38.000 -0.025 0.000 1.057 16 I HN 0.270 nan 8.210 nan 0.000 0.413 17 E N 1.007 121.231 120.200 0.040 0.000 2.106 17 E HA -0.160 4.190 4.350 0.000 0.000 0.192 17 E C 2.203 178.833 176.600 0.050 0.000 0.984 17 E CA 1.299 57.738 56.400 0.065 0.000 0.806 17 E CB -0.371 29.406 29.700 0.128 0.000 0.750 17 E HN 0.620 nan 8.360 nan 0.000 0.458 18 A N 1.350 124.199 122.820 0.048 0.000 1.969 18 A HA -0.175 4.145 4.320 0.000 0.000 0.218 18 A C 2.000 179.603 177.584 0.031 0.000 1.169 18 A CA 1.255 53.317 52.037 0.041 0.000 0.635 18 A CB -0.356 18.671 19.000 0.045 0.000 0.810 18 A HN 0.193 nan 8.150 nan 0.000 0.445 19 E N -0.169 120.047 120.200 0.025 0.000 2.106 19 E HA -0.101 4.249 4.350 0.000 0.000 0.192 19 E C 2.189 178.802 176.600 0.022 0.000 0.984 19 E CA 1.180 57.593 56.400 0.020 0.000 0.806 19 E CB -0.119 29.590 29.700 0.015 0.000 0.750 19 E HN 0.565 nan 8.360 nan 0.000 0.458 20 S N 0.405 116.119 115.700 0.024 0.000 2.383 20 S HA -0.111 4.359 4.470 0.000 0.000 0.227 20 S C 2.196 176.809 174.600 0.022 0.000 1.026 20 S CA 0.643 58.857 58.200 0.024 0.000 0.981 20 S CB -0.067 63.148 63.200 0.024 0.000 0.818 20 S HN 0.058 nan 8.310 nan 0.000 0.472 21 V N 2.030 121.956 119.914 0.022 0.000 2.287 21 V HA -0.222 3.898 4.120 0.000 0.000 0.248 21 V C 2.430 178.535 176.094 0.018 0.000 1.053 21 V CA 1.886 64.197 62.300 0.017 0.000 1.027 21 V CB -0.493 31.343 31.823 0.021 0.000 0.646 21 V HN 0.438 nan 8.190 nan 0.000 0.447 22 K N -0.104 120.308 120.400 0.021 0.000 2.097 22 K HA -0.137 4.183 4.320 0.000 0.000 0.205 22 K C 2.200 178.815 176.600 0.025 0.000 1.050 22 K CA 1.378 57.678 56.287 0.021 0.000 0.938 22 K CB -0.285 32.226 32.500 0.018 0.000 0.718 22 K HN 0.431 nan 8.250 nan 0.000 0.442 23 A N 1.373 124.209 122.820 0.027 0.000 1.902 23 A HA -0.141 4.179 4.320 0.000 0.000 0.217 23 A C 2.041 179.654 177.584 0.049 0.000 1.181 23 A CA 1.388 53.447 52.037 0.035 0.000 0.623 23 A CB -0.522 18.499 19.000 0.034 0.000 0.818 23 A HN 0.329 nan 8.150 nan 0.000 0.443 24 I N -0.609 119.984 120.570 0.039 0.000 2.252 24 I HA -0.305 3.865 4.170 0.000 0.000 0.245 24 I C 2.757 178.900 176.117 0.042 0.000 1.102 24 I CA 1.450 62.773 61.300 0.038 0.000 1.385 24 I CB -0.452 37.545 38.000 -0.004 0.000 1.064 24 I HN 0.445 nan 8.210 nan 0.000 0.414 25 Q N 0.382 120.199 119.800 0.029 0.000 2.124 25 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 25 Q C 2.139 178.169 176.000 0.050 0.000 0.977 25 Q CA 1.173 56.994 55.803 0.031 0.000 0.850 25 Q CB -0.079 28.671 28.738 0.020 0.000 0.901 25 Q HN 0.454 nan 8.270 nan 0.000 0.429 26 E N 1.137 121.368 120.200 0.051 0.000 2.077 26 E HA -0.169 4.181 4.350 0.000 0.000 0.193 26 E C 1.804 178.451 176.600 0.079 0.000 0.989 26 E CA 1.133 57.565 56.400 0.052 0.000 0.800 26 E CB -0.053 29.672 29.700 0.042 0.000 0.746 26 E HN 0.344 nan 8.360 nan 0.000 0.452 27 K N 0.144 120.615 120.400 0.118 0.000 2.148 27 K HA 0.007 4.327 4.320 0.000 0.000 0.204 27 K C 2.216 178.990 176.600 0.290 0.000 1.050 27 K CA 0.909 57.309 56.287 0.189 0.000 0.942 27 K CB -0.124 32.552 32.500 0.293 0.000 0.724 27 K HN 0.095 nan 8.250 nan 0.000 0.446 28 M N 0.185 119.937 119.600 0.254 0.000 2.374 28 M HA -0.095 4.385 4.480 0.000 0.000 0.264 28 M C 2.135 178.532 176.300 0.162 0.000 1.067 28 M CA 1.101 56.550 55.300 0.250 0.000 1.103 28 M CB -0.115 32.542 32.600 0.094 0.000 1.402 28 M HN 0.159 nan 8.290 nan 0.000 0.444 29 A N -0.142 122.742 122.820 0.106 0.000 2.119 29 A HA 0.243 4.563 4.320 0.000 0.000 0.216 29 A C 2.078 179.693 177.584 0.051 0.000 1.152 29 A CA 1.332 53.408 52.037 0.065 0.000 0.708 29 A CB -0.398 18.629 19.000 0.045 0.000 0.805 29 A HN 0.457 nan 8.150 nan 0.000 0.460 30 A N -1.051 121.800 122.820 0.051 0.000 2.348 30 A HA 0.289 4.609 4.320 0.000 0.000 0.224 30 A C 0.484 178.050 177.584 -0.031 0.000 1.227 30 A CA 0.091 52.132 52.037 0.005 0.000 0.885 30 A CB 0.009 19.001 19.000 -0.013 0.000 0.933 30 A HN 0.327 nan 8.150 nan 0.000 0.506 31 N N 0.780 119.481 118.700 0.002 0.000 2.571 31 N HA 0.122 4.862 4.740 0.000 0.000 0.286 31 N C -1.159 174.416 175.510 0.107 0.000 1.138 31 N CA -0.181 52.840 53.050 -0.048 0.000 0.859 31 N CB 1.429 39.684 38.487 -0.386 0.000 1.414 31 N HN 0.180 nan 8.380 nan 0.000 0.529 32 D N 1.004 121.447 120.400 0.070 0.000 2.328 32 D HA 0.006 4.646 4.640 0.000 0.000 0.226 32 D C 0.006 176.365 176.300 0.098 0.000 1.066 32 D CA -0.208 53.846 54.000 0.089 0.000 0.861 32 D CB -0.245 40.585 40.800 0.050 0.000 0.912 32 D HN 0.534 nan 8.370 nan 0.000 0.521 33 D N 0.176 120.648 120.400 0.120 0.000 2.487 33 D HA -0.066 4.574 4.640 0.000 0.000 0.243 33 D C 1.390 177.780 176.300 0.151 0.000 1.154 33 D CA -0.393 53.687 54.000 0.132 0.000 0.876 33 D CB 0.702 41.586 40.800 0.140 0.000 1.161 33 D HN -0.058 nan 8.370 nan 0.000 0.478 34 L N 4.830 126.102 121.223 0.082 0.000 1.990 34 L HA -0.238 4.102 4.340 0.000 0.000 0.213 34 L C 1.568 178.394 176.870 -0.073 0.000 1.072 34 L CA 2.095 56.918 54.840 -0.028 0.000 0.755 34 L CB -0.903 41.080 42.059 -0.127 0.000 0.889 34 L HN 0.688 nan 8.230 nan 0.000 0.432 35 H N -2.149 116.965 119.070 0.073 0.000 2.421 35 H HA -0.154 4.402 4.556 0.000 0.000 0.298 35 H C 1.744 177.124 175.328 0.087 0.000 1.087 35 H CA 2.052 58.139 56.048 0.065 0.000 1.330 35 H CB -0.363 29.437 29.762 0.063 0.000 1.388 35 H HN 0.461 nan 8.280 nan 0.000 0.526 36 F N 1.464 121.474 119.950 0.100 0.000 2.146 36 F HA -0.175 4.352 4.527 0.000 0.000 0.298 36 F C 2.111 177.927 175.800 0.027 0.000 1.096 36 F CA 1.091 59.124 58.000 0.056 0.000 1.275 36 F CB -0.045 38.980 39.000 0.043 0.000 1.008 36 F HN 0.031 nan 8.300 nan 0.000 0.480 37 Q N 0.626 120.420 119.800 -0.011 0.000 2.084 37 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 37 Q C 2.499 178.402 176.000 -0.162 0.000 0.978 37 Q CA 2.035 57.772 55.803 -0.110 0.000 0.844 37 Q CB -0.573 28.162 28.738 -0.005 0.000 0.898 37 Q HN 0.527 nan 8.270 nan 0.000 0.426 38 I N 0.256 120.757 120.570 -0.116 0.000 2.142 38 I HA -0.290 3.880 4.170 0.000 0.000 0.240 38 I C 2.538 178.583 176.117 -0.120 0.000 1.078 38 I CA 1.174 62.412 61.300 -0.104 0.000 1.343 38 I CB -0.268 37.680 38.000 -0.087 0.000 1.046 38 I HN 0.143 nan 8.210 nan 0.000 0.405 39 R N 0.773 121.193 120.500 -0.134 0.000 2.081 39 R HA -0.137 4.203 4.340 0.000 0.000 0.235 39 R C 2.457 178.618 176.300 -0.232 0.000 1.131 39 R CA 1.496 57.510 56.100 -0.143 0.000 0.960 39 R CB -0.522 29.718 30.300 -0.099 0.000 0.856 39 R HN 0.382 nan 8.270 nan 0.000 0.436 40 A N 0.518 123.083 122.820 -0.425 0.000 1.902 40 A HA -0.155 4.165 4.320 0.000 0.000 0.217 40 A C 2.188 179.646 177.584 -0.211 0.000 1.181 40 A CA 1.941 53.729 52.037 -0.414 0.000 0.623 40 A CB -0.782 17.834 19.000 -0.641 0.000 0.818 40 A HN 0.273 nan 8.150 nan 0.000 0.443 41 T N -0.324 114.127 114.554 -0.173 0.000 2.708 41 T HA -0.117 4.233 4.350 0.000 0.000 0.266 41 T C 1.904 176.556 174.700 -0.080 0.000 1.037 41 T CA 1.567 63.606 62.100 -0.103 0.000 1.146 41 T CB -0.484 68.334 68.868 -0.083 0.000 0.865 41 T HN 0.151 nan 8.240 nan 0.000 0.435 42 V N 1.481 121.347 119.914 -0.081 0.000 2.255 42 V HA -0.165 3.955 4.120 0.000 0.000 0.247 42 V C 2.402 178.465 176.094 -0.052 0.000 1.051 42 V CA 1.633 63.899 62.300 -0.057 0.000 1.018 42 V CB -0.595 31.198 31.823 -0.050 0.000 0.641 42 V HN 0.485 nan 8.190 nan 0.000 0.445 43 I N -0.283 120.249 120.570 -0.064 0.000 2.315 43 I HA -0.239 3.931 4.170 0.000 0.000 0.248 43 I C 2.553 178.646 176.117 -0.039 0.000 1.117 43 I CA 1.711 62.982 61.300 -0.048 0.000 1.404 43 I CB -0.409 37.559 38.000 -0.054 0.000 1.071 43 I HN 0.297 nan 8.210 nan 0.000 0.419 44 K N 1.237 121.607 120.400 -0.050 0.000 2.097 44 K HA -0.267 4.053 4.320 0.000 0.000 0.206 44 K C 2.033 178.620 176.600 -0.022 0.000 1.049 44 K CA 1.715 57.983 56.287 -0.033 0.000 0.933 44 K CB 0.015 32.491 32.500 -0.040 0.000 0.717 44 K HN 0.080 nan 8.250 nan 0.000 0.442 45 E N 0.825 121.009 120.200 -0.028 0.000 2.051 45 E HA -0.210 4.140 4.350 0.000 0.000 0.192 45 E C 1.985 178.574 176.600 -0.017 0.000 0.991 45 E CA 1.793 58.180 56.400 -0.022 0.000 0.799 45 E CB 0.036 29.720 29.700 -0.026 0.000 0.748 45 E HN 0.406 nan 8.360 nan 0.000 0.449 46 Q N -0.542 119.246 119.800 -0.020 0.000 2.084 46 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 46 Q C 2.248 178.243 176.000 -0.009 0.000 0.978 46 Q CA 1.108 56.900 55.803 -0.018 0.000 0.844 46 Q CB -0.081 28.646 28.738 -0.018 0.000 0.898 46 Q HN 0.095 nan 8.270 nan 0.000 0.426 47 R N 0.423 120.922 120.500 -0.001 0.000 2.075 47 R HA -0.015 4.325 4.340 0.000 0.000 0.232 47 R C 2.140 178.454 176.300 0.023 0.000 1.126 47 R CA 1.269 57.378 56.100 0.015 0.000 0.963 47 R CB -0.843 29.467 30.300 0.017 0.000 0.858 47 R HN 0.274 nan 8.270 nan 0.000 0.435 48 A N 1.113 123.941 122.820 0.013 0.000 1.930 48 A HA -0.191 4.129 4.320 0.000 0.000 0.217 48 A C 2.142 179.735 177.584 0.016 0.000 1.175 48 A CA 1.668 53.715 52.037 0.018 0.000 0.627 48 A CB -0.309 18.697 19.000 0.010 0.000 0.815 48 A HN 0.292 nan 8.150 nan 0.000 0.443 49 E N 0.285 120.487 120.200 0.003 0.000 2.077 49 E HA -0.128 4.222 4.350 0.000 0.000 0.193 49 E C 1.787 178.385 176.600 -0.004 0.000 0.989 49 E CA 1.263 57.661 56.400 -0.003 0.000 0.800 49 E CB -0.416 29.273 29.700 -0.019 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.168 121.044 121.223 -0.018 0.000 2.093 50 L HA -0.111 4.229 4.340 0.000 0.000 0.208 50 L C 2.510 179.356 176.870 -0.040 0.000 1.085 50 L CA 1.056 55.856 54.840 -0.066 0.000 0.755 50 L CB -0.557 41.488 42.059 -0.023 0.000 0.904 50 L HN 0.241 nan 8.230 nan 0.000 0.435 51 A N 0.166 123.027 122.820 0.068 0.000 1.902 51 A HA -0.223 4.097 4.320 0.000 0.000 0.217 51 A C 2.318 179.953 177.584 0.085 0.000 1.181 51 A CA 1.683 53.795 52.037 0.126 0.000 0.623 51 A CB -0.327 18.728 19.000 0.091 0.000 0.818 51 A HN 0.313 nan 8.150 nan 0.000 0.443 52 K N -1.452 118.977 120.400 0.048 0.000 2.057 52 K HA -0.194 4.126 4.320 0.000 0.000 0.207 52 K C 2.095 178.722 176.600 0.045 0.000 1.049 52 K CA 1.637 57.945 56.287 0.036 0.000 0.931 52 K CB -0.358 32.154 32.500 0.020 0.000 0.714 52 K HN 0.737 nan 8.250 nan 0.000 0.440 53 H N 0.748 119.778 119.070 -0.066 0.000 2.319 53 H HA -0.141 4.415 4.556 0.000 0.000 0.299 53 H C 1.988 177.293 175.328 -0.038 0.000 1.092 53 H CA 1.867 57.864 56.048 -0.085 0.000 1.302 53 H CB -0.029 29.618 29.762 -0.192 0.000 1.373 53 H HN 0.258 nan 8.280 nan 0.000 0.497 54 H N 0.002 119.042 119.070 -0.050 0.000 2.352 54 H HA -0.103 4.453 4.556 0.000 0.000 0.299 54 H C 2.608 177.891 175.328 -0.075 0.000 1.097 54 H CA 1.554 57.538 56.048 -0.106 0.000 1.311 54 H CB -0.335 29.402 29.762 -0.042 0.000 1.377 54 H HN 0.374 nan 8.280 nan 0.000 0.504 55 L N 0.380 121.662 121.223 0.097 0.000 2.056 55 L HA -0.155 4.185 4.340 0.000 0.000 0.207 55 L C 2.155 179.113 176.870 0.147 0.000 1.078 55 L CA 1.025 55.925 54.840 0.099 0.000 0.749 55 L CB -0.282 41.820 42.059 0.071 0.000 0.901 55 L HN 0.112 nan 8.230 nan 0.000 0.433 56 D N -0.162 120.293 120.400 0.092 0.000 2.149 56 D HA -0.154 4.486 4.640 0.000 0.000 0.198 56 D C 2.325 178.773 176.300 0.247 0.000 0.990 56 D CA 1.078 55.187 54.000 0.180 0.000 0.839 56 D CB -0.191 40.671 40.800 0.103 0.000 0.948 56 D HN 0.096 nan 8.370 nan 0.000 0.460 57 V N 1.052 121.007 119.914 0.067 0.000 2.343 57 V HA -0.210 3.910 4.120 0.000 0.000 0.247 57 V C 2.658 178.872 176.094 0.200 0.000 1.051 57 V CA 1.089 63.454 62.300 0.108 0.000 1.036 57 V CB -0.443 31.398 31.823 0.029 0.000 0.654 57 V HN 0.204 nan 8.190 nan 0.000 0.451 58 L N -1.553 119.769 121.223 0.166 0.000 2.042 58 L HA -0.230 4.110 4.340 0.000 0.000 0.210 58 L C 2.326 179.370 176.870 0.289 0.000 1.076 58 L CA 2.306 57.193 54.840 0.077 0.000 0.749 58 L CB -0.557 41.509 42.059 0.012 0.000 0.893 58 L HN 0.552 nan 8.230 nan 0.000 0.432 59 W N 0.984 122.459 121.300 0.293 0.000 2.379 59 W HA -0.228 4.432 4.660 0.000 0.000 0.307 59 W C 2.933 179.685 176.519 0.389 0.000 1.200 59 W CA 1.890 59.505 57.345 0.450 0.000 1.297 59 W CB -0.211 29.442 29.460 0.322 0.000 1.140 59 W HN 0.225 nan 8.180 nan 0.000 0.507 60 S N -0.961 114.890 115.700 0.251 0.000 2.406 60 S HA -0.094 4.376 4.470 0.000 0.000 0.224 60 S C 1.278 175.882 174.600 0.007 0.000 1.030 60 S CA 1.460 59.646 58.200 -0.023 0.000 0.958 60 S CB -0.398 62.901 63.200 0.166 0.000 0.811 60 S HN 0.190 nan 8.310 nan 0.000 0.489 61 D N -0.393 120.061 120.400 0.090 0.000 2.490 61 D HA 0.174 4.814 4.640 0.000 0.000 0.244 61 D C 1.566 177.841 176.300 -0.041 0.000 0.979 61 D CA 0.650 54.710 54.000 0.101 0.000 0.924 61 D CB -0.526 40.441 40.800 0.279 0.000 1.075 61 D HN 0.445 nan 8.370 nan 0.000 0.488 62 Y N 0.875 120.928 120.300 -0.411 0.000 2.153 62 Y HA 0.093 4.643 4.550 0.000 0.000 0.289 62 Y C 0.187 175.827 175.900 -0.434 0.000 1.119 62 Y CA 0.521 58.123 58.100 -0.830 0.000 1.116 62 Y CB -0.314 37.299 38.460 -1.412 0.000 1.004 62 Y HN -0.281 nan 8.280 nan 0.000 0.501 63 F N 3.337 123.074 119.950 -0.354 0.000 2.538 63 F HA 0.189 4.716 4.527 0.000 0.000 0.371 63 F C 0.333 175.944 175.800 -0.315 0.000 1.087 63 F CA -0.117 57.629 58.000 -0.424 0.000 1.250 63 F CB 0.238 38.910 39.000 -0.548 0.000 1.110 63 F HN -0.052 nan 8.300 nan 0.000 0.570 64 K N 4.551 124.904 120.400 -0.077 0.000 2.306 64 K HA 0.376 4.696 4.320 0.000 0.000 0.236 64 K C -1.904 174.622 176.600 -0.124 0.000 1.013 64 K CA -1.987 54.198 56.287 -0.170 0.000 0.857 64 K CB 0.741 33.032 32.500 -0.349 0.000 1.214 64 K HN 0.069 nan 8.250 nan 0.000 0.449 65 P HA -0.153 nan 4.420 nan 0.000 0.218 65 P C -1.531 175.776 177.300 0.012 0.000 1.154 65 P CA 1.869 65.050 63.100 0.135 0.000 0.872 65 P CB -0.596 31.135 31.700 0.052 0.000 0.790 66 P HA -0.165 nan 4.420 nan 0.000 0.218 66 P C 1.161 178.396 177.300 -0.108 0.000 1.148 66 P CA 1.514 64.516 63.100 -0.164 0.000 0.822 66 P CB -0.467 31.072 31.700 -0.269 0.000 0.784 67 H N -2.505 116.490 119.070 -0.125 0.000 2.333 67 H HA -0.039 4.517 4.556 0.000 0.000 0.302 67 H C 1.583 176.805 175.328 -0.178 0.000 1.075 67 H CA 0.785 56.739 56.048 -0.156 0.000 1.348 67 H CB -0.574 28.995 29.762 -0.322 0.000 1.393 67 H HN 0.072 nan 8.280 nan 0.000 0.509 68 F N 1.024 120.998 119.950 0.040 0.000 2.293 68 F HA -0.118 4.409 4.527 0.000 0.000 0.300 68 F C 2.488 178.287 175.800 -0.000 0.000 1.086 68 F CA 1.141 59.095 58.000 -0.077 0.000 1.375 68 F CB -0.217 38.669 39.000 -0.190 0.000 1.045 68 F HN 0.268 nan 8.300 nan 0.000 0.516 69 E N -0.086 120.207 120.200 0.155 0.000 2.107 69 E HA -0.136 4.214 4.350 0.000 0.000 0.191 69 E C 2.029 178.638 176.600 0.014 0.000 0.982 69 E CA 1.298 57.745 56.400 0.079 0.000 0.809 69 E CB -0.013 29.710 29.700 0.039 0.000 0.756 69 E HN 0.260 nan 8.360 nan 0.000 0.459 70 S N -0.647 115.041 115.700 -0.021 0.000 2.461 70 S HA -0.024 4.446 4.470 0.000 0.000 0.228 70 S C -0.300 174.048 174.600 -0.419 0.000 1.005 70 S CA 0.414 58.491 58.200 -0.206 0.000 0.942 70 S CB 0.059 63.120 63.200 -0.231 0.000 0.776 70 S HN 0.261 nan 8.310 nan 0.000 0.514 71 Y N 0.402 120.692 120.300 -0.017 0.000 2.787 71 Y HA 0.359 4.909 4.550 0.000 0.000 0.352 71 Y C -2.332 173.573 175.900 0.008 0.000 1.027 71 Y CA -2.332 55.752 58.100 -0.028 0.000 1.219 71 Y CB 0.938 39.338 38.460 -0.100 0.000 1.110 71 Y HN 0.053 nan 8.280 nan 0.000 0.614 72 P HA -0.228 nan 4.420 nan 0.000 0.220 72 P C 1.314 178.697 177.300 0.138 0.000 1.144 72 P CA 1.542 64.715 63.100 0.121 0.000 0.800 72 P CB 0.421 32.165 31.700 0.074 0.000 0.772 73 E N -0.533 119.746 120.200 0.132 0.000 2.474 73 E HA -0.043 4.307 4.350 0.000 0.000 0.194 73 E C 1.733 178.397 176.600 0.106 0.000 1.041 73 E CA 0.175 56.643 56.400 0.113 0.000 0.874 73 E CB -0.983 28.777 29.700 0.101 0.000 0.914 73 E HN 0.150 nan 8.360 nan 0.000 0.498 74 L N 2.069 123.355 121.223 0.104 0.000 2.013 74 L HA -0.211 4.129 4.340 0.000 0.000 0.212 74 L C 2.363 179.317 176.870 0.139 0.000 1.073 74 L CA 1.944 56.800 54.840 0.026 0.000 0.753 74 L CB -0.895 41.086 42.059 -0.131 0.000 0.890 74 L HN 0.172 nan 8.230 nan 0.000 0.432 75 H N -0.957 118.277 119.070 0.273 0.000 2.319 75 H HA -0.138 4.418 4.556 0.000 0.000 0.299 75 H C 2.102 177.442 175.328 0.021 0.000 1.092 75 H CA 2.119 58.295 56.048 0.214 0.000 1.302 75 H CB -0.681 29.145 29.762 0.106 0.000 1.373 75 H HN 0.379 nan 8.280 nan 0.000 0.497 76 T N 1.780 116.419 114.554 0.141 0.000 2.788 76 T HA -0.121 4.229 4.350 0.000 0.000 0.268 76 T C 2.232 176.890 174.700 -0.070 0.000 1.044 76 T CA 1.014 63.121 62.100 0.012 0.000 1.139 76 T CB -0.451 68.432 68.868 0.025 0.000 0.867 76 T HN 0.087 nan 8.240 nan 0.000 0.454 77 L N 1.482 122.683 121.223 -0.036 0.000 2.017 77 L HA -0.043 4.297 4.340 0.000 0.000 0.208 77 L C 2.411 179.178 176.870 -0.171 0.000 1.073 77 L CA 1.625 56.407 54.840 -0.097 0.000 0.745 77 L CB -0.793 41.261 42.059 -0.008 0.000 0.894 77 L HN 0.081 nan 8.230 nan 0.000 0.432 78 V N 0.297 120.160 119.914 -0.085 0.000 2.427 78 V HA -0.270 3.850 4.120 0.000 0.000 0.248 78 V C 2.532 178.490 176.094 -0.227 0.000 1.051 78 V CA 1.945 64.184 62.300 -0.102 0.000 1.048 78 V CB -1.057 30.764 31.823 -0.002 0.000 0.666 78 V HN 0.619 nan 8.190 nan 0.000 0.456 79 N N 0.297 118.837 118.700 -0.266 0.000 2.120 79 N HA -0.194 4.546 4.740 0.000 0.000 0.188 79 N C 1.863 177.211 175.510 -0.270 0.000 1.024 79 N CA 1.648 54.526 53.050 -0.287 0.000 0.852 79 N CB 0.053 38.389 38.487 -0.251 0.000 1.003 79 N HN 0.619 nan 8.380 nan 0.000 0.424 80 E N 0.291 120.284 120.200 -0.346 0.000 2.106 80 E HA -0.098 4.252 4.350 0.000 0.000 0.192 80 E C 1.980 178.227 176.600 -0.588 0.000 0.984 80 E CA 0.863 56.965 56.400 -0.496 0.000 0.806 80 E CB -0.069 29.181 29.700 -0.751 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 A N 1.329 123.822 122.820 -0.544 0.000 1.877 81 A HA -0.161 4.159 4.320 0.000 0.000 0.216 81 A C 2.573 180.102 177.584 -0.091 0.000 1.186 81 A CA 1.724 53.618 52.037 -0.237 0.000 0.620 81 A CB -0.870 18.077 19.000 -0.089 0.000 0.822 81 A HN 0.228 nan 8.150 nan 0.000 0.443 82 V N -2.179 117.662 119.914 -0.122 0.000 2.515 82 V HA -0.160 3.960 4.120 0.000 0.000 0.250 82 V C 1.997 178.051 176.094 -0.067 0.000 1.058 82 V CA 2.216 64.469 62.300 -0.079 0.000 1.064 82 V CB -0.876 30.883 31.823 -0.107 0.000 0.675 82 V HN 0.467 nan 8.190 nan 0.000 0.461 83 K N 1.022 121.364 120.400 -0.097 0.000 2.148 83 K HA 0.107 4.427 4.320 0.000 0.000 0.204 83 K C 2.379 178.969 176.600 -0.016 0.000 1.050 83 K CA 1.333 57.582 56.287 -0.063 0.000 0.942 83 K CB -0.422 32.029 32.500 -0.081 0.000 0.724 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 A N 1.074 123.900 122.820 0.010 0.000 1.969 84 A HA -0.092 4.228 4.320 0.000 0.000 0.218 84 A C 2.007 179.627 177.584 0.061 0.000 1.169 84 A CA 1.084 53.174 52.037 0.090 0.000 0.635 84 A CB -0.420 18.723 19.000 0.239 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.732 120.515 121.223 0.039 0.000 2.109 85 L HA -0.108 4.232 4.340 0.000 0.000 0.207 85 L C 2.773 179.652 176.870 0.015 0.000 1.086 85 L CA 1.208 56.066 54.840 0.030 0.000 0.760 85 L CB -0.283 41.791 42.059 0.026 0.000 0.910 85 L HN 0.300 nan 8.230 nan 0.000 0.437 86 S N -0.086 115.616 115.700 0.003 0.000 2.382 86 S HA -0.146 4.324 4.470 0.000 0.000 0.228 86 S C 2.179 176.781 174.600 0.002 0.000 1.027 86 S CA 1.171 59.369 58.200 -0.003 0.000 0.991 86 S CB -0.212 62.980 63.200 -0.014 0.000 0.823 86 S HN 0.495 nan 8.310 nan 0.000 0.469 87 A N 1.388 124.214 122.820 0.010 0.000 1.930 87 A HA 0.152 4.472 4.320 0.000 0.000 0.217 87 A C 2.302 179.894 177.584 0.014 0.000 1.175 87 A CA 1.577 53.622 52.037 0.014 0.000 0.627 87 A CB -0.896 18.119 19.000 0.025 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 A N -0.175 122.656 122.820 0.018 0.000 1.969 88 A HA -0.114 4.206 4.320 0.000 0.000 0.218 88 A C 2.072 179.659 177.584 0.006 0.000 1.169 88 A CA 1.645 53.691 52.037 0.015 0.000 0.635 88 A CB -0.366 18.648 19.000 0.022 0.000 0.810 88 A HN 0.536 nan 8.150 nan 0.000 0.445 89 K N -0.315 120.087 120.400 0.002 0.000 2.057 89 K HA -0.062 4.258 4.320 0.000 0.000 0.207 89 K C 1.707 178.302 176.600 -0.009 0.000 1.049 89 K CA 1.220 57.503 56.287 -0.006 0.000 0.931 89 K CB -0.243 32.252 32.500 -0.007 0.000 0.714 89 K HN 0.412 nan 8.250 nan 0.000 0.440 90 A N 0.756 123.573 122.820 -0.005 0.000 2.327 90 A HA 0.089 4.409 4.320 0.000 0.000 0.228 90 A C 0.350 177.931 177.584 -0.004 0.000 1.275 90 A CA -0.002 52.031 52.037 -0.007 0.000 0.875 90 A CB 0.127 19.124 19.000 -0.005 0.000 0.925 90 A HN 0.119 nan 8.150 nan 0.000 0.493 91 S N -1.701 113.997 115.700 -0.003 0.000 2.564 91 S HA 0.470 4.940 4.470 0.000 0.000 0.274 91 S C 0.699 175.298 174.600 -0.001 0.000 1.124 91 S CA 0.340 58.540 58.200 0.000 0.000 0.869 91 S CB 1.440 64.643 63.200 0.005 0.000 1.105 91 S HN 0.549 nan 8.310 nan 0.000 0.472 92 T N -0.756 113.799 114.554 0.002 0.000 3.054 92 T HA 0.245 4.595 4.350 0.000 0.000 0.255 92 T C 0.064 174.771 174.700 0.012 0.000 1.035 92 T CA -0.111 61.993 62.100 0.006 0.000 0.941 92 T CB -0.162 68.712 68.868 0.008 0.000 1.026 92 T HN 0.477 nan 8.240 nan 0.000 0.533 93 D N 2.927 123.333 120.400 0.011 0.000 2.339 93 D HA 0.240 4.880 4.640 0.000 0.000 0.256 93 D C -1.724 174.583 176.300 0.012 0.000 1.214 93 D CA -2.475 51.532 54.000 0.012 0.000 0.877 93 D CB 1.781 42.587 40.800 0.009 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.117 nan 4.420 nan 0.000 0.220 94 P C 0.846 178.151 177.300 0.008 0.000 1.144 94 P CA 1.105 64.213 63.100 0.013 0.000 0.800 94 P CB 0.220 31.930 31.700 0.015 0.000 0.772 95 A N -0.391 122.433 122.820 0.006 0.000 1.972 95 A HA -0.184 4.136 4.320 0.000 0.000 0.219 95 A C 2.229 179.814 177.584 0.001 0.000 1.169 95 A CA 2.310 54.347 52.037 -0.000 0.000 0.635 95 A CB -1.839 17.160 19.000 -0.001 0.000 0.810 95 A HN 0.341 nan 8.150 nan 0.000 0.446 96 T N -2.872 111.687 114.554 0.009 0.000 2.812 96 T HA 0.042 4.393 4.350 0.000 0.000 0.264 96 T C 1.931 176.644 174.700 0.021 0.000 1.042 96 T CA 1.489 63.599 62.100 0.017 0.000 1.140 96 T CB -0.896 67.983 68.868 0.018 0.000 0.870 96 T HN 0.372 nan 8.240 nan 0.000 0.445 97 G N 0.914 109.725 108.800 0.018 0.000 2.422 97 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 97 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 97 G C 1.656 176.567 174.900 0.017 0.000 1.146 97 G CA 0.951 46.064 45.100 0.021 0.000 0.769 97 G HN 0.539 nan 8.290 nan 0.000 0.547 98 Q N 0.626 120.429 119.800 0.005 0.000 2.119 98 Q HA 0.007 4.347 4.340 0.000 0.000 0.201 98 Q C 2.346 178.329 176.000 -0.028 0.000 0.972 98 Q CA 1.735 57.533 55.803 -0.008 0.000 0.847 98 Q CB -0.314 28.415 28.738 -0.014 0.000 0.903 98 Q HN 0.541 nan 8.270 nan 0.000 0.433 99 K N -0.815 119.567 120.400 -0.031 0.000 2.057 99 K HA -0.124 4.196 4.320 0.000 0.000 0.207 99 K C 1.841 178.421 176.600 -0.034 0.000 1.049 99 K CA 1.241 57.479 56.287 -0.081 0.000 0.931 99 K CB -0.282 32.197 32.500 -0.036 0.000 0.714 99 K HN 0.250 nan 8.250 nan 0.000 0.440 100 A N 1.244 124.105 122.820 0.068 0.000 1.902 100 A HA -0.114 4.206 4.320 0.000 0.000 0.217 100 A C 2.103 179.750 177.584 0.106 0.000 1.181 100 A CA 1.234 53.356 52.037 0.143 0.000 0.623 100 A CB -0.595 18.465 19.000 0.099 0.000 0.818 100 A HN 0.323 nan 8.150 nan 0.000 0.443 101 L N -0.423 120.828 121.223 0.047 0.000 2.083 101 L HA -0.200 4.140 4.340 0.000 0.000 0.209 101 L C 2.011 178.894 176.870 0.021 0.000 1.083 101 L CA 1.367 56.228 54.840 0.035 0.000 0.752 101 L CB -0.583 41.486 42.059 0.017 0.000 0.899 101 L HN 0.327 nan 8.230 nan 0.000 0.433 102 D N -0.888 119.491 120.400 -0.034 0.000 2.117 102 D HA -0.195 4.445 4.640 0.000 0.000 0.198 102 D C 2.076 178.351 176.300 -0.042 0.000 0.982 102 D CA 1.376 55.327 54.000 -0.083 0.000 0.828 102 D CB -0.164 40.520 40.800 -0.193 0.000 0.967 102 D HN 0.264 nan 8.370 nan 0.000 0.464 103 Y N 0.980 121.290 120.300 0.017 0.000 2.200 103 Y HA -0.028 4.522 4.550 0.000 0.000 0.290 103 Y C 2.438 178.351 175.900 0.022 0.000 1.137 103 Y CA 0.252 58.363 58.100 0.018 0.000 1.163 103 Y CB -0.534 37.934 38.460 0.012 0.000 0.988 103 Y HN -0.029 nan 8.280 nan 0.000 0.518 104 I N -0.686 119.994 120.570 0.184 0.000 2.286 104 I HA -0.328 3.842 4.170 0.000 0.000 0.248 104 I C 2.508 178.680 176.117 0.091 0.000 1.115 104 I CA 1.169 62.536 61.300 0.111 0.000 1.392 104 I CB -0.564 37.482 38.000 0.076 0.000 1.065 104 I HN 0.161 nan 8.210 nan 0.000 0.418 105 A N 0.108 122.977 122.820 0.082 0.000 1.933 105 A HA -0.239 4.081 4.320 0.000 0.000 0.218 105 A C 2.261 179.899 177.584 0.091 0.000 1.175 105 A CA 1.441 53.524 52.037 0.076 0.000 0.628 105 A CB -0.495 18.534 19.000 0.050 0.000 0.814 105 A HN 0.464 nan 8.150 nan 0.000 0.444 106 Q N -0.649 119.210 119.800 0.098 0.000 2.079 106 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 106 Q C 2.008 178.059 176.000 0.084 0.000 0.974 106 Q CA 1.429 57.290 55.803 0.098 0.000 0.840 106 Q CB -0.264 28.553 28.738 0.130 0.000 0.898 106 Q HN 0.751 nan 8.270 nan 0.000 0.430 107 I N 0.973 121.600 120.570 0.096 0.000 2.315 107 I HA -0.252 3.918 4.170 0.000 0.000 0.248 107 I C 2.302 178.490 176.117 0.118 0.000 1.117 107 I CA 1.013 62.369 61.300 0.093 0.000 1.404 107 I CB -0.328 37.741 38.000 0.116 0.000 1.071 107 I HN 0.275 nan 8.210 nan 0.000 0.419 108 D N 1.523 121.986 120.400 0.105 0.000 2.117 108 D HA -0.264 4.376 4.640 0.000 0.000 0.197 108 D C 2.129 178.586 176.300 0.262 0.000 0.987 108 D CA 1.401 55.487 54.000 0.143 0.000 0.829 108 D CB 0.107 41.010 40.800 0.172 0.000 0.961 108 D HN 0.281 nan 8.370 nan 0.000 0.460 109 K N 0.384 120.902 120.400 0.197 0.000 2.026 109 K HA -0.134 4.186 4.320 0.000 0.000 0.208 109 K C 2.519 179.196 176.600 0.128 0.000 1.048 109 K CA 1.003 57.404 56.287 0.190 0.000 0.929 109 K CB -0.137 32.437 32.500 0.123 0.000 0.713 109 K HN 0.170 nan 8.250 nan 0.000 0.439 110 I N 0.526 121.102 120.570 0.009 0.000 2.226 110 I HA -0.246 3.924 4.170 0.000 0.000 0.245 110 I C 2.253 178.311 176.117 -0.098 0.000 1.100 110 I CA 1.014 62.182 61.300 -0.219 0.000 1.374 110 I CB -0.323 37.374 38.000 -0.504 0.000 1.057 110 I HN 0.191 nan 8.210 nan 0.000 0.413 111 F N 1.084 120.971 119.950 -0.104 0.000 2.065 111 F HA -0.280 4.247 4.527 0.000 0.000 0.298 111 F C 2.103 177.673 175.800 -0.383 0.000 1.112 111 F CA 1.794 59.613 58.000 -0.301 0.000 1.212 111 F CB -0.615 38.016 39.000 -0.616 0.000 0.975 111 F HN -0.005 nan 8.300 nan 0.000 0.476 112 W N 0.901 122.213 121.300 0.021 0.000 2.425 112 W HA -0.088 4.572 4.660 0.000 0.000 0.277 112 W C 2.385 178.844 176.519 -0.100 0.000 1.231 112 W CA 1.126 58.428 57.345 -0.072 0.000 1.248 112 W CB -0.399 29.105 29.460 0.073 0.000 1.117 112 W HN 0.102 nan 8.180 nan 0.000 0.568 113 E N -0.439 119.834 120.200 0.122 0.000 2.072 113 E HA -0.194 4.156 4.350 0.000 0.000 0.191 113 E C 2.216 178.851 176.600 0.058 0.000 0.985 113 E CA 1.937 58.406 56.400 0.115 0.000 0.801 113 E CB -0.445 29.351 29.700 0.160 0.000 0.750 113 E HN 0.289 nan 8.360 nan 0.000 0.452 114 T N -0.579 113.940 114.554 -0.058 0.000 2.995 114 T HA -0.017 4.333 4.350 0.000 0.000 0.269 114 T C 1.696 176.334 174.700 -0.103 0.000 1.091 114 T CA 0.511 62.565 62.100 -0.077 0.000 1.128 114 T CB 0.111 68.796 68.868 -0.305 0.000 0.891 114 T HN -0.112 nan 8.240 nan 0.000 0.492 115 K N 1.848 122.120 120.400 -0.213 0.000 2.116 115 K HA 0.048 4.368 4.320 0.000 0.000 0.203 115 K C 2.431 179.048 176.600 0.027 0.000 1.052 115 K CA 1.331 57.526 56.287 -0.153 0.000 0.952 115 K CB -0.202 32.142 32.500 -0.261 0.000 0.729 115 K HN 0.711 nan 8.250 nan 0.000 0.446 116 K N 0.619 121.064 120.400 0.074 0.000 2.103 116 K HA 0.084 4.404 4.320 0.000 0.000 0.204 116 K C 1.295 177.932 176.600 0.061 0.000 1.052 116 K CA 0.661 56.998 56.287 0.083 0.000 0.945 116 K CB -0.256 32.299 32.500 0.091 0.000 0.722 116 K HN -0.060 nan 8.250 nan 0.000 0.443 117 A N 0.000 122.856 122.820 0.060 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.073 52.037 0.060 0.000 0.836 117 A CB 0.000 19.049 19.000 0.082 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486