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 2hsb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDELELRIR KAEKLVQDAK KEFEXGLYER CCSTAYYAXF HAAKAXLLGY DATA SEQUENCE GRDSKTHRGT IYLIWECREE LGLSDDDCSK LSRAFDLREE SDYGIYKEVS DATA SEQUENCE KDLAIKILKD AEIFVQKAKN AVNKNR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 E N -0.237 119.972 120.200 0.015 0.000 2.110 3 E HA -0.182 4.169 4.350 0.001 0.000 0.193 3 E C 1.878 178.493 176.600 0.024 0.000 0.988 3 E CA 0.869 57.283 56.400 0.024 0.000 0.804 3 E CB 0.094 29.810 29.700 0.027 0.000 0.745 3 E HN 0.346 nan 8.360 nan 0.000 0.458 4 L N 1.466 122.699 121.223 0.015 0.000 2.017 4 L HA -0.187 4.154 4.340 0.001 0.000 0.208 4 L C 2.301 179.179 176.870 0.014 0.000 1.073 4 L CA 2.262 57.111 54.840 0.015 0.000 0.745 4 L CB -0.606 41.456 42.059 0.006 0.000 0.894 4 L HN 0.134 nan 8.230 nan 0.000 0.432 5 E N -0.302 119.903 120.200 0.008 0.000 2.051 5 E HA -0.201 4.150 4.350 0.001 0.000 0.192 5 E C 2.121 178.725 176.600 0.006 0.000 0.991 5 E CA 1.826 58.229 56.400 0.005 0.000 0.799 5 E CB -0.535 29.166 29.700 0.001 0.000 0.748 5 E HN 0.558 nan 8.360 nan 0.000 0.449 6 L N 0.076 121.304 121.223 0.008 0.000 2.093 6 L HA -0.101 4.240 4.340 0.001 0.000 0.208 6 L C 2.697 179.566 176.870 -0.002 0.000 1.085 6 L CA 0.986 55.827 54.840 0.001 0.000 0.755 6 L CB -0.440 41.623 42.059 0.006 0.000 0.904 6 L HN 0.113 nan 8.230 nan 0.000 0.435 7 R N 0.084 120.601 120.500 0.029 0.000 2.073 7 R HA -0.123 4.217 4.340 0.001 0.000 0.234 7 R C 2.176 178.502 176.300 0.044 0.000 1.134 7 R CA 1.252 57.390 56.100 0.064 0.000 0.952 7 R CB -0.454 29.902 30.300 0.095 0.000 0.850 7 R HN 0.294 nan 8.270 nan 0.000 0.433 8 I N 0.800 121.389 120.570 0.031 0.000 2.252 8 I HA -0.226 3.944 4.170 0.001 0.000 0.245 8 I C 2.519 178.643 176.117 0.012 0.000 1.102 8 I CA 1.100 62.416 61.300 0.026 0.000 1.385 8 I CB -0.832 37.177 38.000 0.015 0.000 1.064 8 I HN 0.057 nan 8.210 nan 0.000 0.414 9 R N 1.976 122.475 120.500 -0.002 0.000 2.081 9 R HA -0.221 4.119 4.340 0.001 0.000 0.235 9 R C 2.169 178.451 176.300 -0.029 0.000 1.131 9 R CA 1.905 57.998 56.100 -0.012 0.000 0.960 9 R CB -0.558 29.733 30.300 -0.014 0.000 0.856 9 R HN 0.114 nan 8.270 nan 0.000 0.436 10 K N 0.054 120.414 120.400 -0.067 0.000 2.032 10 K HA -0.014 4.306 4.320 0.001 0.000 0.209 10 K C 1.836 178.387 176.600 -0.081 0.000 1.048 10 K CA 1.845 58.046 56.287 -0.143 0.000 0.927 10 K CB -0.671 31.614 32.500 -0.359 0.000 0.712 10 K HN 0.249 nan 8.250 nan 0.000 0.441 11 A N 0.740 123.556 122.820 -0.007 0.000 1.908 11 A HA -0.210 4.111 4.320 0.001 0.000 0.218 11 A C 2.015 179.634 177.584 0.058 0.000 1.181 11 A CA 1.983 54.068 52.037 0.079 0.000 0.627 11 A CB -0.623 18.449 19.000 0.121 0.000 0.818 11 A HN 0.537 nan 8.150 nan 0.000 0.445 12 E N -0.529 119.691 120.200 0.033 0.000 2.051 12 E HA -0.196 4.154 4.350 0.001 0.000 0.192 12 E C 2.157 178.771 176.600 0.023 0.000 0.991 12 E CA 1.196 57.612 56.400 0.027 0.000 0.799 12 E CB -0.140 29.569 29.700 0.015 0.000 0.748 12 E HN 0.500 nan 8.360 nan 0.000 0.449 13 K N 1.142 121.548 120.400 0.011 0.000 2.063 13 K HA -0.165 4.156 4.320 0.001 0.000 0.208 13 K C 2.144 178.758 176.600 0.025 0.000 1.048 13 K CA 1.050 57.342 56.287 0.009 0.000 0.928 13 K CB -0.208 32.286 32.500 -0.009 0.000 0.713 13 K HN 0.146 nan 8.250 nan 0.000 0.442 14 L N 0.620 121.864 121.223 0.035 0.000 2.083 14 L HA -0.181 4.159 4.340 0.001 0.000 0.209 14 L C 2.485 179.400 176.870 0.074 0.000 1.083 14 L CA 0.718 55.598 54.840 0.067 0.000 0.752 14 L CB -0.363 41.763 42.059 0.112 0.000 0.899 14 L HN -0.048 nan 8.230 nan 0.000 0.433 15 V N -0.674 119.280 119.914 0.066 0.000 2.343 15 V HA -0.281 3.840 4.120 0.001 0.000 0.247 15 V C 2.581 178.705 176.094 0.051 0.000 1.051 15 V CA 1.528 63.864 62.300 0.060 0.000 1.036 15 V CB -0.508 31.346 31.823 0.051 0.000 0.654 15 V HN 0.481 nan 8.190 nan 0.000 0.451 16 Q N -0.352 119.473 119.800 0.042 0.000 2.084 16 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 16 Q C 2.056 178.084 176.000 0.047 0.000 0.978 16 Q CA 1.637 57.463 55.803 0.039 0.000 0.844 16 Q CB -0.653 28.102 28.738 0.028 0.000 0.898 16 Q HN 0.617 nan 8.270 nan 0.000 0.426 17 D N 0.774 121.202 120.400 0.047 0.000 2.123 17 D HA -0.127 4.513 4.640 0.001 0.000 0.196 17 D C 1.766 178.108 176.300 0.071 0.000 0.992 17 D CA 1.620 55.651 54.000 0.050 0.000 0.833 17 D CB -0.212 40.615 40.800 0.045 0.000 0.954 17 D HN 0.270 nan 8.370 nan 0.000 0.455 18 A N 0.851 123.722 122.820 0.085 0.000 1.902 18 A HA -0.216 4.104 4.320 0.001 0.000 0.217 18 A C 2.037 179.702 177.584 0.135 0.000 1.181 18 A CA 1.516 53.619 52.037 0.111 0.000 0.623 18 A CB -0.388 18.676 19.000 0.106 0.000 0.818 18 A HN 0.151 nan 8.150 nan 0.000 0.443 19 K N -0.121 120.341 120.400 0.103 0.000 2.063 19 K HA -0.171 4.150 4.320 0.001 0.000 0.208 19 K C 2.068 178.766 176.600 0.164 0.000 1.048 19 K CA 1.814 58.172 56.287 0.117 0.000 0.928 19 K CB -0.186 32.353 32.500 0.066 0.000 0.713 19 K HN 0.449 nan 8.250 nan 0.000 0.442 20 K N 0.903 121.369 120.400 0.110 0.000 2.097 20 K HA -0.141 4.180 4.320 0.001 0.000 0.205 20 K C 2.042 178.689 176.600 0.079 0.000 1.050 20 K CA 1.321 57.660 56.287 0.086 0.000 0.938 20 K CB -0.001 32.529 32.500 0.051 0.000 0.718 20 K HN 0.203 nan 8.250 nan 0.000 0.442 21 E N 0.297 120.548 120.200 0.085 0.000 2.058 21 E HA -0.211 4.139 4.350 0.001 0.000 0.194 21 E C 1.797 178.435 176.600 0.064 0.000 0.997 21 E CA 1.204 57.636 56.400 0.053 0.000 0.801 21 E CB -0.190 29.551 29.700 0.067 0.000 0.746 21 E HN 0.213 nan 8.360 nan 0.000 0.450 22 F N 2.051 122.028 119.950 0.044 0.000 2.095 22 F HA -0.151 4.377 4.527 0.001 0.000 0.298 22 F C 1.137 176.984 175.800 0.080 0.000 1.104 22 F CA 1.270 59.338 58.000 0.113 0.000 1.232 22 F CB 0.029 39.114 39.000 0.142 0.000 0.987 22 F HN -0.108 nan 8.300 nan 0.000 0.475 26 L N 2.301 123.155 121.223 -0.614 0.000 2.422 26 L HA 0.321 4.661 4.340 0.001 0.000 0.256 26 L C 1.180 177.917 176.870 -0.222 0.000 1.202 26 L CA -0.829 53.800 54.840 -0.352 0.000 1.119 26 L CB -0.339 41.624 42.059 -0.161 0.000 1.383 26 L HN 0.088 nan 8.230 nan 0.000 0.411 27 Y N 0.193 120.478 120.300 -0.025 0.000 2.263 27 Y HA -0.151 4.400 4.550 0.001 0.000 0.292 27 Y C 2.267 178.194 175.900 0.045 0.000 1.130 27 Y CA 0.688 58.803 58.100 0.026 0.000 1.179 27 Y CB -0.173 38.290 38.460 0.006 0.000 0.998 27 Y HN 0.467 nan 8.280 nan 0.000 0.532 28 E N -0.169 120.114 120.200 0.138 0.000 2.077 28 E HA -0.179 4.172 4.350 0.001 0.000 0.193 28 E C 2.229 178.866 176.600 0.061 0.000 0.989 28 E CA 0.840 57.286 56.400 0.077 0.000 0.800 28 E CB -0.018 29.699 29.700 0.027 0.000 0.746 28 E HN 0.253 nan 8.360 nan 0.000 0.452 29 R N 0.650 121.175 120.500 0.042 0.000 2.075 29 R HA -0.095 4.245 4.340 0.001 0.000 0.232 29 R C 2.466 178.819 176.300 0.090 0.000 1.126 29 R CA 0.737 56.863 56.100 0.043 0.000 0.963 29 R CB -1.678 28.629 30.300 0.012 0.000 0.858 29 R HN 0.305 nan 8.270 nan 0.000 0.435 30 C N 0.421 119.795 119.300 0.122 0.000 2.393 30 C HA -0.210 4.251 4.460 0.001 0.000 0.276 30 C C 2.889 177.973 174.990 0.157 0.000 1.215 30 C CA 1.194 60.315 59.018 0.172 0.000 1.743 30 C CB -1.101 26.813 27.740 0.290 0.000 2.044 30 C HN 0.602 nan 8.230 nan 0.000 0.464 31 C N 0.109 119.496 119.300 0.145 0.000 2.429 31 C HA -0.086 4.375 4.460 0.001 0.000 0.277 31 C C 3.204 178.266 174.990 0.119 0.000 1.262 31 C CA 1.820 60.906 59.018 0.112 0.000 1.733 31 C CB -1.677 26.109 27.740 0.077 0.000 2.010 31 C HN 0.834 nan 8.230 nan 0.000 0.483 32 S N 0.343 116.114 115.700 0.119 0.000 2.356 32 S HA -0.186 4.284 4.470 0.001 0.000 0.223 32 S C 1.825 176.611 174.600 0.310 0.000 1.032 32 S CA 2.487 60.795 58.200 0.179 0.000 1.005 32 S CB -0.561 62.724 63.200 0.142 0.000 0.867 32 S HN 0.676 nan 8.310 nan 0.000 0.449 33 T N 2.191 116.891 114.554 0.244 0.000 2.746 33 T HA 0.026 4.377 4.350 0.001 0.000 0.267 33 T C 2.122 176.952 174.700 0.217 0.000 1.039 33 T CA 1.371 63.621 62.100 0.249 0.000 1.142 33 T CB -0.837 68.125 68.868 0.157 0.000 0.866 33 T HN 0.565 nan 8.240 nan 0.000 0.444 34 A N 0.742 123.659 122.820 0.162 0.000 1.908 34 A HA -0.131 4.190 4.320 0.001 0.000 0.218 34 A C 2.109 179.748 177.584 0.093 0.000 1.181 34 A CA 1.719 53.826 52.037 0.117 0.000 0.627 34 A CB -1.034 18.024 19.000 0.095 0.000 0.818 34 A HN 0.603 nan 8.150 nan 0.000 0.445 35 Y N -0.887 119.417 120.300 0.006 0.000 2.181 35 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 35 Y C 2.105 177.955 175.900 -0.083 0.000 1.146 35 Y CA 1.746 59.792 58.100 -0.090 0.000 1.164 35 Y CB -0.669 37.678 38.460 -0.188 0.000 0.982 35 Y HN 0.360 nan 8.280 nan 0.000 0.515 36 Y N 0.559 120.794 120.300 -0.107 0.000 2.207 36 Y HA -0.068 4.483 4.550 0.001 0.000 0.287 36 Y C 2.123 178.085 175.900 0.103 0.000 1.156 36 Y CA 0.503 58.575 58.100 -0.046 0.000 1.182 36 Y CB -1.283 37.251 38.460 0.122 0.000 0.979 36 Y HN 0.208 nan 8.280 nan 0.000 0.521 40 H N 0.860 119.955 119.070 0.042 0.000 2.387 40 H HA 0.105 4.661 4.556 0.001 0.000 0.299 40 H C 2.143 177.438 175.328 -0.055 0.000 1.090 40 H CA 1.606 57.639 56.048 -0.023 0.000 1.332 40 H CB -0.363 29.472 29.762 0.122 0.000 1.386 40 H HN 0.445 nan 8.280 nan 0.000 0.516 41 A N 1.255 124.157 122.820 0.136 0.000 1.902 41 A HA -0.089 4.231 4.320 0.001 0.000 0.217 41 A C 2.724 180.350 177.584 0.071 0.000 1.181 41 A CA 1.608 53.718 52.037 0.122 0.000 0.623 41 A CB -0.772 18.360 19.000 0.219 0.000 0.818 41 A HN 0.427 nan 8.150 nan 0.000 0.443 42 A N -0.100 122.786 122.820 0.110 0.000 1.883 42 A HA -0.171 4.149 4.320 0.001 0.000 0.217 42 A C 2.089 179.600 177.584 -0.121 0.000 1.186 42 A CA 1.837 53.894 52.037 0.033 0.000 0.624 42 A CB -0.412 18.593 19.000 0.009 0.000 0.822 42 A HN 0.370 nan 8.150 nan 0.000 0.444 43 K N 0.255 120.486 120.400 -0.282 0.000 2.103 43 K HA -0.018 4.303 4.320 0.001 0.000 0.207 43 K C 1.411 177.951 176.600 -0.099 0.000 1.048 43 K CA 0.905 57.033 56.287 -0.264 0.000 0.930 43 K CB -1.068 31.177 32.500 -0.426 0.000 0.716 43 K HN 0.525 nan 8.250 nan 0.000 0.444 47 L N 1.589 122.838 121.223 0.043 0.000 1.989 47 L HA 0.026 4.366 4.340 0.001 0.000 0.211 47 L C 2.142 179.043 176.870 0.051 0.000 1.071 47 L CA 2.839 57.701 54.840 0.036 0.000 0.749 47 L CB -1.009 41.061 42.059 0.018 0.000 0.890 47 L HN 0.241 nan 8.230 nan 0.000 0.431 48 G N -2.030 106.819 108.800 0.081 0.000 2.462 48 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 48 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 48 G C 0.537 175.388 174.900 -0.082 0.000 1.121 48 G CA 0.874 45.986 45.100 0.020 0.000 0.758 48 G HN 0.530 nan 8.290 nan 0.000 0.559 49 Y N 0.279 120.565 120.300 -0.024 0.000 2.774 49 Y HA 0.422 4.973 4.550 0.001 0.000 0.305 49 Y C 1.680 177.573 175.900 -0.012 0.000 1.067 49 Y CA -0.948 57.141 58.100 -0.019 0.000 1.304 49 Y CB 0.288 38.735 38.460 -0.021 0.000 1.209 49 Y HN 0.182 nan 8.280 nan 0.000 0.543 50 G N 0.746 109.591 108.800 0.075 0.000 2.244 50 G HA2 -0.300 3.660 3.960 0.001 0.000 0.274 50 G HA3 -0.300 3.660 3.960 0.001 0.000 0.274 50 G C 0.532 175.463 174.900 0.051 0.000 1.002 50 G CA 0.110 45.237 45.100 0.045 0.000 0.740 50 G HN 0.211 nan 8.290 nan 0.000 0.516 51 R N -0.180 120.358 120.500 0.064 0.000 2.674 51 R HA 0.736 5.077 4.340 0.001 0.000 0.266 51 R C -0.738 175.579 176.300 0.028 0.000 1.016 51 R CA -0.626 55.501 56.100 0.046 0.000 1.062 51 R CB 1.447 31.776 30.300 0.049 0.000 1.142 51 R HN 0.315 nan 8.270 nan 0.000 0.517 52 D N -0.930 119.483 120.400 0.021 0.000 2.602 52 D HA 0.385 5.026 4.640 0.001 0.000 0.236 52 D C -1.403 174.903 176.300 0.011 0.000 1.209 52 D CA -0.217 53.788 54.000 0.010 0.000 0.831 52 D CB 1.721 42.528 40.800 0.012 0.000 1.478 52 D HN 0.518 nan 8.370 nan 0.000 0.438 53 S N 0.581 116.282 115.700 0.002 0.000 2.618 53 S HA 0.631 5.102 4.470 0.001 0.000 0.277 53 S C -0.462 174.150 174.600 0.020 0.000 1.138 53 S CA -0.835 57.373 58.200 0.013 0.000 0.844 53 S CB 2.123 65.326 63.200 0.005 0.000 1.127 53 S HN 0.468 nan 8.310 nan 0.000 0.474 54 K N 0.274 120.692 120.400 0.030 0.000 2.520 54 K HA 0.264 4.585 4.320 0.001 0.000 0.206 54 K C -0.268 176.346 176.600 0.023 0.000 1.122 54 K CA -0.092 56.215 56.287 0.033 0.000 1.045 54 K CB 1.171 33.688 32.500 0.028 0.000 0.932 54 K HN 0.856 nan 8.250 nan 0.000 0.571 55 T N -3.165 111.402 114.554 0.022 0.000 2.883 55 T HA 0.289 4.640 4.350 0.001 0.000 0.301 55 T C 0.681 175.376 174.700 -0.009 0.000 1.158 55 T CA -0.827 61.268 62.100 -0.008 0.000 1.007 55 T CB 1.447 70.337 68.868 0.035 0.000 1.186 55 T HN -0.056 nan 8.240 nan 0.000 0.499 56 H N 1.016 120.101 119.070 0.026 0.000 2.319 56 H HA -0.026 4.531 4.556 0.001 0.000 0.299 56 H C 2.267 177.459 175.328 -0.228 0.000 1.092 56 H CA 1.962 57.929 56.048 -0.134 0.000 1.302 56 H CB 0.089 29.493 29.762 -0.596 0.000 1.373 56 H HN 0.587 nan 8.280 nan 0.000 0.497 57 R N -0.071 120.392 120.500 -0.063 0.000 2.081 57 R HA -0.077 4.264 4.340 0.001 0.000 0.235 57 R C 2.744 179.160 176.300 0.193 0.000 1.131 57 R CA 0.913 57.038 56.100 0.042 0.000 0.960 57 R CB -0.533 29.854 30.300 0.145 0.000 0.856 57 R HN 0.300 nan 8.270 nan 0.000 0.436 58 G N 0.320 109.204 108.800 0.141 0.000 2.446 58 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 58 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 58 G C 1.348 176.328 174.900 0.134 0.000 1.168 58 G CA 1.455 46.641 45.100 0.142 0.000 0.771 58 G HN 0.263 nan 8.290 nan 0.000 0.551 59 T N 1.400 116.005 114.554 0.085 0.000 2.684 59 T HA -0.095 4.256 4.350 0.001 0.000 0.267 59 T C 2.401 177.141 174.700 0.066 0.000 1.036 59 T CA 1.226 63.354 62.100 0.048 0.000 1.148 59 T CB -0.196 68.679 68.868 0.012 0.000 0.863 59 T HN 0.268 nan 8.240 nan 0.000 0.436 60 I N -0.322 120.284 120.570 0.061 0.000 2.226 60 I HA -0.185 3.986 4.170 0.001 0.000 0.245 60 I C 2.147 178.343 176.117 0.132 0.000 1.100 60 I CA 1.504 62.826 61.300 0.037 0.000 1.374 60 I CB -0.395 37.567 38.000 -0.064 0.000 1.057 60 I HN 0.208 nan 8.210 nan 0.000 0.413 61 Y N 0.318 120.734 120.300 0.195 0.000 2.263 61 Y HA -0.134 4.417 4.550 0.001 0.000 0.292 61 Y C 2.326 178.340 175.900 0.189 0.000 1.130 61 Y CA 1.116 59.342 58.100 0.210 0.000 1.179 61 Y CB -0.382 38.131 38.460 0.089 0.000 0.998 61 Y HN 0.065 nan 8.280 nan 0.000 0.532 62 L N -0.943 120.427 121.223 0.245 0.000 2.046 62 L HA -0.244 4.096 4.340 0.001 0.000 0.208 62 L C 2.122 179.057 176.870 0.108 0.000 1.077 62 L CA 0.740 55.669 54.840 0.148 0.000 0.747 62 L CB -0.464 41.648 42.059 0.087 0.000 0.896 62 L HN 0.227 nan 8.230 nan 0.000 0.432 63 I N -1.134 119.483 120.570 0.079 0.000 2.163 63 I HA -0.313 3.858 4.170 0.001 0.000 0.243 63 I C 2.331 178.445 176.117 -0.006 0.000 1.085 63 I CA 1.803 63.102 61.300 -0.001 0.000 1.347 63 I CB -1.152 36.836 38.000 -0.020 0.000 1.044 63 I HN 0.386 nan 8.210 nan 0.000 0.408 64 W N 1.639 122.947 121.300 0.012 0.000 2.317 64 W HA -0.230 4.431 4.660 0.001 0.000 0.318 64 W C 2.740 179.276 176.519 0.028 0.000 1.227 64 W CA 1.560 58.915 57.345 0.018 0.000 1.269 64 W CB -0.505 28.967 29.460 0.019 0.000 1.155 64 W HN 0.184 nan 8.180 nan 0.000 0.484 65 E N -1.383 118.999 120.200 0.302 0.000 2.085 65 E HA -0.228 4.122 4.350 0.001 0.000 0.194 65 E C 1.578 178.238 176.600 0.100 0.000 0.994 65 E CA 1.525 58.035 56.400 0.184 0.000 0.801 65 E CB -0.462 29.327 29.700 0.148 0.000 0.743 65 E HN 0.220 nan 8.360 nan 0.000 0.453 66 C N 1.516 120.847 119.300 0.051 0.000 2.559 66 C HA 0.162 4.622 4.460 0.001 0.000 0.300 66 C C 2.102 177.044 174.990 -0.079 0.000 1.288 66 C CA -0.569 58.435 59.018 -0.023 0.000 1.699 66 C CB -1.493 26.208 27.740 -0.066 0.000 1.819 66 C HN 0.397 nan 8.230 nan 0.000 0.600 67 R N 1.908 122.379 120.500 -0.048 0.000 2.081 67 R HA -0.118 4.223 4.340 0.001 0.000 0.235 67 R C 1.480 177.718 176.300 -0.103 0.000 1.131 67 R CA 1.503 57.539 56.100 -0.107 0.000 0.960 67 R CB -0.422 29.814 30.300 -0.107 0.000 0.856 67 R HN 0.457 nan 8.270 nan 0.000 0.436 68 E N 1.497 121.666 120.200 -0.051 0.000 2.031 68 E HA -0.194 4.157 4.350 0.001 0.000 0.193 68 E C 1.905 178.469 176.600 -0.060 0.000 0.994 68 E CA 1.736 58.112 56.400 -0.039 0.000 0.800 68 E CB -0.145 29.552 29.700 -0.005 0.000 0.752 68 E HN 0.545 nan 8.360 nan 0.000 0.447 69 E N 0.876 121.035 120.200 -0.069 0.000 2.153 69 E HA -0.108 4.243 4.350 0.001 0.000 0.194 69 E C 2.093 178.576 176.600 -0.196 0.000 0.988 69 E CA 0.650 57.006 56.400 -0.074 0.000 0.811 69 E CB -0.163 29.507 29.700 -0.050 0.000 0.746 69 E HN 0.195 nan 8.360 nan 0.000 0.466 70 L N -0.891 120.150 121.223 -0.305 0.000 2.492 70 L HA 0.163 4.504 4.340 0.001 0.000 0.223 70 L C 1.222 177.947 176.870 -0.241 0.000 1.132 70 L CA 0.369 54.961 54.840 -0.414 0.000 0.850 70 L CB -0.145 41.655 42.059 -0.432 0.000 0.966 70 L HN 0.372 nan 8.230 nan 0.000 0.454 71 G N 0.864 109.567 108.800 -0.161 0.000 2.147 71 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 71 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 71 G C 0.034 174.848 174.900 -0.142 0.000 1.005 71 G CA -0.155 44.873 45.100 -0.120 0.000 0.713 71 G HN 0.225 nan 8.290 nan 0.000 0.515 72 L N 1.542 122.663 121.223 -0.170 0.000 2.307 72 L HA 0.593 4.934 4.340 0.001 0.000 0.282 72 L C 1.296 178.081 176.870 -0.143 0.000 1.051 72 L CA -0.346 54.383 54.840 -0.186 0.000 0.804 72 L CB 1.625 43.539 42.059 -0.242 0.000 1.197 72 L HN 0.394 nan 8.230 nan 0.000 0.431 73 S N 0.115 115.743 115.700 -0.119 0.000 2.624 73 S HA 0.113 4.583 4.470 0.001 0.000 0.263 73 S C 0.534 175.055 174.600 -0.132 0.000 1.287 73 S CA -0.684 57.464 58.200 -0.086 0.000 0.990 73 S CB 1.176 64.345 63.200 -0.051 0.000 0.950 73 S HN 0.603 nan 8.310 nan 0.000 0.561 74 D N 0.662 121.025 120.400 -0.062 0.000 2.123 74 D HA -0.142 4.498 4.640 0.001 0.000 0.196 74 D C 1.478 177.726 176.300 -0.087 0.000 0.992 74 D CA 1.510 55.482 54.000 -0.047 0.000 0.833 74 D CB -0.424 40.480 40.800 0.175 0.000 0.954 74 D HN 0.766 nan 8.370 nan 0.000 0.455 75 D N 0.378 120.765 120.400 -0.023 0.000 2.117 75 D HA -0.159 4.482 4.640 0.001 0.000 0.197 75 D C 1.104 177.379 176.300 -0.041 0.000 0.987 75 D CA 0.904 54.902 54.000 -0.003 0.000 0.829 75 D CB 0.154 40.961 40.800 0.012 0.000 0.961 75 D HN 0.064 nan 8.370 nan 0.000 0.460 76 D N 0.099 120.462 120.400 -0.063 0.000 2.133 76 D HA -0.150 4.491 4.640 0.001 0.000 0.195 76 D C 2.307 178.579 176.300 -0.046 0.000 0.997 76 D CA 0.724 54.722 54.000 -0.003 0.000 0.840 76 D CB -0.600 40.171 40.800 -0.048 0.000 0.947 76 D HN 0.341 nan 8.370 nan 0.000 0.452 77 C N 0.386 119.463 119.300 -0.372 0.000 2.457 77 C HA -0.009 4.452 4.460 0.001 0.000 0.278 77 C C 2.968 177.674 174.990 -0.473 0.000 1.309 77 C CA 0.357 58.906 59.018 -0.783 0.000 1.735 77 C CB -0.787 25.713 27.740 -2.066 0.000 1.992 77 C HN 0.274 nan 8.230 nan 0.000 0.493 78 S N 0.691 116.287 115.700 -0.174 0.000 2.402 78 S HA -0.146 4.324 4.470 0.001 0.000 0.229 78 S C 1.835 176.461 174.600 0.043 0.000 1.021 78 S CA 1.110 59.389 58.200 0.132 0.000 0.974 78 S CB -0.219 63.097 63.200 0.193 0.000 0.800 78 S HN 0.649 nan 8.310 nan 0.000 0.484 79 K N 0.741 121.134 120.400 -0.012 0.000 2.044 79 K HA -0.137 4.183 4.320 0.001 0.000 0.210 79 K C 2.063 178.603 176.600 -0.101 0.000 1.049 79 K CA 1.269 57.538 56.287 -0.030 0.000 0.927 79 K CB -0.393 32.110 32.500 0.005 0.000 0.713 79 K HN 0.203 nan 8.250 nan 0.000 0.443 80 L N 1.102 122.196 121.223 -0.215 0.000 2.056 80 L HA -0.136 4.205 4.340 0.001 0.000 0.207 80 L C 2.058 178.930 176.870 0.005 0.000 1.078 80 L CA 1.723 56.414 54.840 -0.249 0.000 0.749 80 L CB -0.430 41.384 42.059 -0.408 0.000 0.901 80 L HN 0.007 nan 8.230 nan 0.000 0.433 81 S N -0.439 115.294 115.700 0.055 0.000 2.356 81 S HA -0.220 4.251 4.470 0.001 0.000 0.223 81 S C 2.076 176.738 174.600 0.103 0.000 1.032 81 S CA 1.560 59.838 58.200 0.129 0.000 1.005 81 S CB -0.424 62.896 63.200 0.200 0.000 0.867 81 S HN 0.474 nan 8.310 nan 0.000 0.449 82 R N 1.317 121.856 120.500 0.064 0.000 2.075 82 R HA -0.020 4.320 4.340 0.001 0.000 0.232 82 R C 2.356 178.653 176.300 -0.004 0.000 1.126 82 R CA 1.239 57.355 56.100 0.028 0.000 0.963 82 R CB -0.498 29.817 30.300 0.025 0.000 0.858 82 R HN 0.363 nan 8.270 nan 0.000 0.435 83 A N 0.530 123.360 122.820 0.017 0.000 1.933 83 A HA -0.195 4.125 4.320 0.001 0.000 0.218 83 A C 1.956 179.486 177.584 -0.090 0.000 1.175 83 A CA 1.296 53.352 52.037 0.032 0.000 0.628 83 A CB -0.787 18.285 19.000 0.120 0.000 0.814 83 A HN 0.545 nan 8.150 nan 0.000 0.444 84 F N 1.457 121.197 119.950 -0.350 0.000 2.102 84 F HA -0.165 4.363 4.527 0.001 0.000 0.298 84 F C 1.743 177.266 175.800 -0.461 0.000 1.105 84 F CA 2.010 59.525 58.000 -0.809 0.000 1.239 84 F CB -0.327 38.297 39.000 -0.625 0.000 0.991 84 F HN 0.246 nan 8.300 nan 0.000 0.474 85 D N 0.341 120.522 120.400 -0.365 0.000 2.144 85 D HA -0.172 4.469 4.640 0.001 0.000 0.199 85 D C 2.250 178.362 176.300 -0.312 0.000 0.984 85 D CA 1.302 55.085 54.000 -0.361 0.000 0.834 85 D CB -0.565 40.158 40.800 -0.129 0.000 0.955 85 D HN 0.322 nan 8.370 nan 0.000 0.465 86 L N 0.926 122.017 121.223 -0.221 0.000 2.179 86 L HA -0.014 4.327 4.340 0.001 0.000 0.208 86 L C 2.107 178.871 176.870 -0.175 0.000 1.096 86 L CA 1.262 56.014 54.840 -0.147 0.000 0.779 86 L CB -0.384 41.632 42.059 -0.072 0.000 0.922 86 L HN -0.164 nan 8.230 nan 0.000 0.443 87 R N -0.110 120.230 120.500 -0.267 0.000 2.096 87 R HA -0.143 4.198 4.340 0.001 0.000 0.235 87 R C 1.864 177.980 176.300 -0.307 0.000 1.127 87 R CA 1.400 57.342 56.100 -0.263 0.000 0.968 87 R CB -0.212 29.879 30.300 -0.349 0.000 0.861 87 R HN 0.456 nan 8.270 nan 0.000 0.440 88 E N 0.573 120.498 120.200 -0.458 0.000 2.077 88 E HA -0.204 4.146 4.350 0.001 0.000 0.193 88 E C 1.815 178.354 176.600 -0.103 0.000 0.989 88 E CA 1.170 57.401 56.400 -0.283 0.000 0.800 88 E CB -0.113 29.302 29.700 -0.475 0.000 0.746 88 E HN 0.332 nan 8.360 nan 0.000 0.452 89 E N 0.923 121.045 120.200 -0.129 0.000 2.051 89 E HA -0.096 4.255 4.350 0.001 0.000 0.192 89 E C 2.117 178.686 176.600 -0.053 0.000 0.991 89 E CA 1.376 57.743 56.400 -0.055 0.000 0.799 89 E CB -0.163 29.509 29.700 -0.046 0.000 0.748 89 E HN -0.016 nan 8.360 nan 0.000 0.449 90 S N 0.550 116.203 115.700 -0.078 0.000 2.356 90 S HA -0.136 4.334 4.470 0.001 0.000 0.223 90 S C 1.328 175.859 174.600 -0.115 0.000 1.032 90 S CA 1.480 59.641 58.200 -0.065 0.000 1.005 90 S CB -0.317 62.859 63.200 -0.040 0.000 0.867 90 S HN 0.349 nan 8.310 nan 0.000 0.449 91 D N -0.763 119.509 120.400 -0.213 0.000 2.240 91 D HA 0.074 4.714 4.640 0.001 0.000 0.206 91 D C 0.979 176.972 176.300 -0.512 0.000 0.963 91 D CA 0.928 54.679 54.000 -0.414 0.000 0.863 91 D CB 0.009 40.438 40.800 -0.618 0.000 0.973 91 D HN 0.437 nan 8.370 nan 0.000 0.501 92 Y N 0.065 120.333 120.300 -0.054 0.000 2.430 92 Y HA 0.361 4.912 4.550 0.001 0.000 0.254 92 Y C 1.489 177.366 175.900 -0.039 0.000 1.088 92 Y CA -0.428 57.644 58.100 -0.047 0.000 1.267 92 Y CB 0.217 38.643 38.460 -0.058 0.000 1.204 92 Y HN -0.215 nan 8.280 nan 0.000 0.515 93 G N 1.167 110.013 108.800 0.078 0.000 2.503 93 G HA2 0.429 4.389 3.960 0.001 0.000 0.257 93 G HA3 0.429 4.389 3.960 0.001 0.000 0.257 93 G C 0.723 175.622 174.900 -0.000 0.000 1.214 93 G CA -0.206 44.932 45.100 0.065 0.000 0.839 93 G HN 0.398 nan 8.290 nan 0.000 0.559 94 I N -2.140 118.394 120.570 -0.061 0.000 4.439 94 I HA 0.344 4.514 4.170 0.001 0.000 0.331 94 I C 0.627 176.540 176.117 -0.340 0.000 1.345 94 I CA -0.353 60.804 61.300 -0.238 0.000 1.193 94 I CB 0.274 38.066 38.000 -0.346 0.000 1.221 94 I HN 0.451 nan 8.210 nan 0.000 0.429 95 Y N 2.209 122.509 120.300 0.000 0.000 2.351 95 Y HA 0.363 4.914 4.550 0.001 0.000 0.291 95 Y C 0.947 176.846 175.900 -0.002 0.000 1.153 95 Y CA 0.140 58.240 58.100 -0.001 0.000 1.193 95 Y CB -0.077 38.382 38.460 -0.002 0.000 1.187 95 Y HN -0.114 nan 8.280 nan 0.000 0.524 96 K N 1.941 122.445 120.400 0.173 0.000 2.270 96 K HA 0.154 4.475 4.320 0.001 0.000 0.276 96 K C -0.456 176.176 176.600 0.054 0.000 1.023 96 K CA -0.159 56.183 56.287 0.092 0.000 0.955 96 K CB 0.773 33.313 32.500 0.068 0.000 0.975 96 K HN 0.184 nan 8.250 nan 0.000 0.471 97 E N 1.340 121.567 120.200 0.045 0.000 2.222 97 E HA 0.243 4.593 4.350 0.001 0.000 0.272 97 E C -0.770 175.856 176.600 0.044 0.000 0.982 97 E CA -0.858 55.567 56.400 0.042 0.000 0.842 97 E CB 2.058 31.784 29.700 0.043 0.000 1.144 97 E HN 0.162 nan 8.360 nan 0.000 0.397 98 V N 2.358 122.308 119.914 0.060 0.000 2.465 98 V HA 0.102 4.223 4.120 0.001 0.000 0.279 98 V C 0.471 176.600 176.094 0.059 0.000 1.045 98 V CA -0.437 61.898 62.300 0.059 0.000 0.938 98 V CB 1.221 33.091 31.823 0.079 0.000 0.986 98 V HN 0.752 nan 8.190 nan 0.000 0.467 99 S N 3.926 119.618 115.700 -0.013 0.000 2.632 99 S HA 0.279 4.749 4.470 0.001 0.000 0.267 99 S C 1.103 175.510 174.600 -0.323 0.000 1.276 99 S CA -0.385 57.748 58.200 -0.111 0.000 0.998 99 S CB 1.037 64.188 63.200 -0.082 0.000 0.953 99 S HN 0.735 nan 8.310 nan 0.000 0.547 100 K N 0.598 120.603 120.400 -0.657 0.000 2.074 100 K HA -0.246 4.074 4.320 0.001 0.000 0.209 100 K C 1.685 178.157 176.600 -0.214 0.000 1.048 100 K CA 2.183 57.926 56.287 -0.907 0.000 0.926 100 K CB -0.587 31.476 32.500 -0.728 0.000 0.713 100 K HN 0.849 nan 8.250 nan 0.000 0.444 101 D N 0.147 120.467 120.400 -0.135 0.000 2.117 101 D HA -0.180 4.460 4.640 0.001 0.000 0.197 101 D C 2.025 178.311 176.300 -0.024 0.000 0.987 101 D CA 1.111 55.085 54.000 -0.044 0.000 0.829 101 D CB -0.010 40.765 40.800 -0.041 0.000 0.961 101 D HN 0.233 nan 8.370 nan 0.000 0.460 102 L N -0.045 121.160 121.223 -0.030 0.000 2.046 102 L HA -0.096 4.245 4.340 0.001 0.000 0.208 102 L C 2.579 179.463 176.870 0.023 0.000 1.077 102 L CA 1.227 56.065 54.840 -0.005 0.000 0.747 102 L CB -0.449 41.610 42.059 -0.001 0.000 0.896 102 L HN 0.178 nan 8.230 nan 0.000 0.432 103 A N -0.267 122.590 122.820 0.061 0.000 1.902 103 A HA -0.235 4.086 4.320 0.001 0.000 0.217 103 A C 2.227 179.858 177.584 0.078 0.000 1.181 103 A CA 1.566 53.697 52.037 0.158 0.000 0.623 103 A CB -0.668 18.551 19.000 0.365 0.000 0.818 103 A HN 0.422 nan 8.150 nan 0.000 0.443 104 I N -0.737 119.843 120.570 0.018 0.000 2.286 104 I HA -0.259 3.912 4.170 0.001 0.000 0.248 104 I C 2.356 178.394 176.117 -0.132 0.000 1.115 104 I CA 1.503 62.660 61.300 -0.239 0.000 1.392 104 I CB -0.111 37.744 38.000 -0.241 0.000 1.065 104 I HN 0.296 nan 8.210 nan 0.000 0.418 105 K N 0.318 120.685 120.400 -0.055 0.000 2.032 105 K HA -0.184 4.136 4.320 0.001 0.000 0.209 105 K C 1.930 178.516 176.600 -0.024 0.000 1.048 105 K CA 1.372 57.639 56.287 -0.034 0.000 0.927 105 K CB -0.078 32.413 32.500 -0.015 0.000 0.712 105 K HN 0.255 nan 8.250 nan 0.000 0.441 106 I N 0.967 121.532 120.570 -0.008 0.000 2.315 106 I HA -0.188 3.982 4.170 0.001 0.000 0.248 106 I C 2.266 178.384 176.117 0.003 0.000 1.117 106 I CA 0.839 62.144 61.300 0.009 0.000 1.404 106 I CB -0.959 37.061 38.000 0.033 0.000 1.071 106 I HN 0.145 nan 8.210 nan 0.000 0.419 107 L N 1.210 122.418 121.223 -0.025 0.000 2.046 107 L HA -0.178 4.163 4.340 0.001 0.000 0.208 107 L C 2.429 179.273 176.870 -0.043 0.000 1.077 107 L CA 1.932 56.746 54.840 -0.043 0.000 0.747 107 L CB -0.688 41.289 42.059 -0.137 0.000 0.896 107 L HN 0.115 nan 8.230 nan 0.000 0.432 108 K N -0.751 119.611 120.400 -0.063 0.000 2.097 108 K HA -0.144 4.176 4.320 0.001 0.000 0.205 108 K C 1.776 178.375 176.600 -0.002 0.000 1.050 108 K CA 1.318 57.580 56.287 -0.042 0.000 0.938 108 K CB -0.222 32.246 32.500 -0.054 0.000 0.718 108 K HN 0.324 nan 8.250 nan 0.000 0.442 109 D N 0.832 121.235 120.400 0.007 0.000 2.123 109 D HA -0.154 4.486 4.640 0.001 0.000 0.196 109 D C 1.816 178.159 176.300 0.072 0.000 0.992 109 D CA 1.386 55.407 54.000 0.035 0.000 0.833 109 D CB -0.186 40.626 40.800 0.020 0.000 0.954 109 D HN 0.203 nan 8.370 nan 0.000 0.455 110 A N 0.911 123.763 122.820 0.053 0.000 1.902 110 A HA -0.209 4.111 4.320 0.001 0.000 0.217 110 A C 2.082 179.728 177.584 0.103 0.000 1.181 110 A CA 1.532 53.618 52.037 0.082 0.000 0.623 110 A CB -0.538 18.496 19.000 0.058 0.000 0.818 110 A HN 0.212 nan 8.150 nan 0.000 0.443 111 E N -0.398 119.836 120.200 0.057 0.000 2.085 111 E HA -0.182 4.169 4.350 0.001 0.000 0.194 111 E C 1.903 178.531 176.600 0.048 0.000 0.994 111 E CA 1.391 57.816 56.400 0.042 0.000 0.801 111 E CB -0.296 29.411 29.700 0.012 0.000 0.743 111 E HN 0.719 nan 8.360 nan 0.000 0.453 112 I N 0.096 120.699 120.570 0.055 0.000 2.202 112 I HA -0.228 3.943 4.170 0.001 0.000 0.242 112 I C 2.255 178.404 176.117 0.054 0.000 1.091 112 I CA 0.803 62.128 61.300 0.041 0.000 1.368 112 I CB -0.187 37.835 38.000 0.038 0.000 1.058 112 I HN 0.059 nan 8.210 nan 0.000 0.410 113 F N 1.147 121.077 119.950 -0.035 0.000 2.134 113 F HA -0.189 4.338 4.527 0.001 0.000 0.299 113 F C 2.347 178.123 175.800 -0.039 0.000 1.097 113 F CA 1.530 59.503 58.000 -0.046 0.000 1.264 113 F CB -0.160 38.814 39.000 -0.043 0.000 1.001 113 F HN -0.247 nan 8.300 nan 0.000 0.479 114 V N 0.026 120.038 119.914 0.165 0.000 2.427 114 V HA -0.290 3.830 4.120 0.001 0.000 0.248 114 V C 2.265 178.343 176.094 -0.026 0.000 1.051 114 V CA 1.961 64.307 62.300 0.077 0.000 1.048 114 V CB -0.770 31.115 31.823 0.104 0.000 0.666 114 V HN 0.338 nan 8.190 nan 0.000 0.456 115 Q N 0.809 120.594 119.800 -0.025 0.000 2.050 115 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 115 Q C 2.164 178.108 176.000 -0.092 0.000 0.980 115 Q CA 1.867 57.643 55.803 -0.045 0.000 0.840 115 Q CB -0.340 28.380 28.738 -0.030 0.000 0.898 115 Q HN 0.548 nan 8.270 nan 0.000 0.424 116 K N -0.561 119.749 120.400 -0.150 0.000 2.147 116 K HA -0.084 4.236 4.320 0.001 0.000 0.205 116 K C 1.975 178.426 176.600 -0.248 0.000 1.049 116 K CA 0.991 57.153 56.287 -0.209 0.000 0.936 116 K CB -0.202 32.133 32.500 -0.274 0.000 0.722 116 K HN 0.299 nan 8.250 nan 0.000 0.446 117 A N 1.752 124.391 122.820 -0.301 0.000 1.898 117 A HA -0.181 4.139 4.320 0.001 0.000 0.216 117 A C 1.890 179.408 177.584 -0.109 0.000 1.181 117 A CA 1.438 53.329 52.037 -0.243 0.000 0.620 117 A CB -0.246 18.619 19.000 -0.224 0.000 0.819 117 A HN 0.166 nan 8.150 nan 0.000 0.442 118 K N -0.077 120.276 120.400 -0.078 0.000 2.063 118 K HA -0.157 4.163 4.320 0.001 0.000 0.208 118 K C 1.820 178.400 176.600 -0.033 0.000 1.048 118 K CA 1.528 57.792 56.287 -0.038 0.000 0.928 118 K CB -0.232 32.252 32.500 -0.028 0.000 0.713 118 K HN 0.417 nan 8.250 nan 0.000 0.442 119 N N 0.950 119.620 118.700 -0.050 0.000 2.069 119 N HA -0.176 4.564 4.740 0.001 0.000 0.191 119 N C 1.732 177.234 175.510 -0.014 0.000 1.031 119 N CA 1.614 54.642 53.050 -0.037 0.000 0.852 119 N CB -0.515 37.940 38.487 -0.053 0.000 1.018 119 N HN 0.205 nan 8.380 nan 0.000 0.423 120 A N 0.521 123.326 122.820 -0.025 0.000 1.933 120 A HA -0.081 4.239 4.320 0.001 0.000 0.218 120 A C 1.975 179.654 177.584 0.159 0.000 1.175 120 A CA 1.792 53.856 52.037 0.044 0.000 0.628 120 A CB -0.493 18.474 19.000 -0.056 0.000 0.814 120 A HN 0.251 nan 8.150 nan 0.000 0.444 121 V N -3.658 116.309 119.914 0.089 0.000 3.342 121 V HA 0.262 4.382 4.120 0.001 0.000 0.322 121 V C 0.108 176.212 176.094 0.017 0.000 1.370 121 V CA 0.310 62.656 62.300 0.077 0.000 1.170 121 V CB -1.843 30.018 31.823 0.064 0.000 1.101 121 V HN 0.619 nan 8.190 nan 0.000 0.442 122 N N 1.159 119.866 118.700 0.011 0.000 2.740 122 N HA -0.165 4.576 4.740 0.001 0.000 0.248 122 N C 0.351 175.856 175.510 -0.007 0.000 1.062 122 N CA 0.820 53.868 53.050 -0.004 0.000 0.704 122 N CB -0.623 37.855 38.487 -0.015 0.000 0.968 122 N HN 0.514 nan 8.380 nan 0.000 0.547 123 K N 0.470 120.866 120.400 -0.006 0.000 2.478 123 K HA 0.121 4.441 4.320 0.001 0.000 0.205 123 K C 0.665 177.260 176.600 -0.008 0.000 1.033 123 K CA -0.020 56.263 56.287 -0.006 0.000 1.091 123 K CB 0.182 32.681 32.500 -0.003 0.000 0.844 123 K HN 0.449 nan 8.250 nan 0.000 0.507 124 N N 1.188 119.882 118.700 -0.011 0.000 2.375 124 N HA -0.027 4.713 4.740 0.001 0.000 0.220 124 N C 0.101 175.605 175.510 -0.009 0.000 1.170 124 N CA -0.087 52.956 53.050 -0.012 0.000 0.833 124 N CB 0.152 38.630 38.487 -0.016 0.000 1.069 124 N HN 0.031 nan 8.380 nan 0.000 0.479 125 R N 0.000 120.495 120.500 -0.008 0.000 2.786 125 R HA 0.000 4.341 4.340 0.001 0.000 0.208 125 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 125 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535