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 2z4n_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.010 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 K N 2.372 122.769 120.400 -0.007 0.000 2.361 3 K HA 0.073 4.393 4.320 0.000 0.000 0.196 3 K C 1.490 178.074 176.600 -0.026 0.000 1.039 3 K CA 0.244 56.524 56.287 -0.011 0.000 1.001 3 K CB 0.261 32.763 32.500 0.003 0.000 0.795 3 K HN 0.386 nan 8.250 nan 0.000 0.495 4 K N 1.423 121.811 120.400 -0.020 0.000 2.044 4 K HA 0.019 4.339 4.320 0.000 0.000 0.204 4 K C 2.010 178.581 176.600 -0.049 0.000 1.045 4 K CA 0.984 57.254 56.287 -0.029 0.000 0.951 4 K CB 0.128 32.627 32.500 -0.002 0.000 0.738 4 K HN -0.099 nan 8.250 nan 0.000 0.443 5 S N 1.113 116.793 115.700 -0.034 0.000 2.402 5 S HA -0.188 4.282 4.470 0.000 0.000 0.233 5 S C 1.915 176.485 174.600 -0.050 0.000 1.030 5 S CA 1.197 59.374 58.200 -0.038 0.000 1.003 5 S CB -0.318 62.866 63.200 -0.026 0.000 0.813 5 S HN 0.506 nan 8.310 nan 0.000 0.477 6 A N 2.236 125.024 122.820 -0.053 0.000 1.835 6 A HA -0.154 4.166 4.320 0.000 0.000 0.215 6 A C 2.071 179.602 177.584 -0.089 0.000 1.199 6 A CA 1.730 53.733 52.037 -0.058 0.000 0.615 6 A CB -0.784 18.186 19.000 -0.049 0.000 0.838 6 A HN 0.454 nan 8.150 nan 0.000 0.444 7 R N -0.007 120.414 120.500 -0.131 0.000 2.133 7 R HA -0.192 4.148 4.340 0.000 0.000 0.247 7 R C 1.897 178.083 176.300 -0.191 0.000 1.151 7 R CA 1.914 57.884 56.100 -0.216 0.000 0.971 7 R CB -0.638 29.438 30.300 -0.374 0.000 0.866 7 R HN 0.621 nan 8.270 nan 0.000 0.447 8 I N 1.050 121.536 120.570 -0.140 0.000 2.039 8 I HA -0.393 3.777 4.170 0.000 0.000 0.233 8 I C 2.657 178.724 176.117 -0.082 0.000 1.040 8 I CA 2.128 63.366 61.300 -0.103 0.000 1.308 8 I CB -0.736 37.223 38.000 -0.068 0.000 1.035 8 I HN 0.290 nan 8.210 nan 0.000 0.392 9 R N 1.758 122.220 120.500 -0.063 0.000 2.140 9 R HA -0.243 4.097 4.340 0.000 0.000 0.250 9 R C 2.268 178.538 176.300 -0.051 0.000 1.150 9 R CA 1.907 57.978 56.100 -0.048 0.000 0.966 9 R CB -0.887 29.390 30.300 -0.039 0.000 0.869 9 R HN 0.339 nan 8.270 nan 0.000 0.445 10 R N 0.726 121.188 120.500 -0.062 0.000 2.112 10 R HA -0.157 4.183 4.340 0.000 0.000 0.242 10 R C 2.567 178.835 176.300 -0.053 0.000 1.137 10 R CA 1.956 58.022 56.100 -0.056 0.000 0.944 10 R CB -0.639 29.618 30.300 -0.072 0.000 0.857 10 R HN 0.473 nan 8.270 nan 0.000 0.435 11 A N 0.327 123.103 122.820 -0.073 0.000 2.067 11 A HA -0.041 4.279 4.320 0.000 0.000 0.217 11 A C 2.023 179.578 177.584 -0.048 0.000 1.156 11 A CA 1.202 53.201 52.037 -0.063 0.000 0.683 11 A CB -0.515 18.431 19.000 -0.090 0.000 0.808 11 A HN 0.288 nan 8.150 nan 0.000 0.455 12 T N 0.070 114.596 114.554 -0.047 0.000 2.848 12 T HA -0.218 4.132 4.350 0.000 0.000 0.269 12 T C 1.972 176.656 174.700 -0.027 0.000 1.081 12 T CA 1.810 63.888 62.100 -0.036 0.000 1.125 12 T CB -0.274 68.574 68.868 -0.033 0.000 0.848 12 T HN 0.539 nan 8.240 nan 0.000 0.503 13 R N 2.005 122.490 120.500 -0.025 0.000 2.089 13 R HA 0.180 4.520 4.340 0.000 0.000 0.222 13 R C 2.570 178.862 176.300 -0.015 0.000 1.151 13 R CA 1.962 58.051 56.100 -0.017 0.000 0.908 13 R CB -1.382 28.909 30.300 -0.014 0.000 0.813 13 R HN 0.233 nan 8.270 nan 0.000 0.440 14 A N 1.236 124.047 122.820 -0.014 0.000 1.948 14 A HA -0.161 4.159 4.320 0.000 0.000 0.220 14 A C 2.136 179.710 177.584 -0.016 0.000 1.177 14 A CA 1.739 53.770 52.037 -0.010 0.000 0.636 14 A CB -0.618 18.378 19.000 -0.006 0.000 0.815 14 A HN 0.428 nan 8.150 nan 0.000 0.449 15 R N -1.539 118.946 120.500 -0.025 0.000 2.355 15 R HA -0.102 4.238 4.340 0.000 0.000 0.219 15 R C 1.993 178.281 176.300 -0.020 0.000 1.107 15 R CA 1.247 57.330 56.100 -0.028 0.000 1.021 15 R CB -0.141 30.139 30.300 -0.034 0.000 0.852 15 R HN 0.392 nan 8.270 nan 0.000 0.475 16 R N 0.269 120.760 120.500 -0.015 0.000 2.140 16 R HA 0.094 4.434 4.340 0.000 0.000 0.200 16 R C 1.907 178.203 176.300 -0.007 0.000 1.069 16 R CA 0.644 56.737 56.100 -0.012 0.000 1.088 16 R CB -0.050 30.244 30.300 -0.011 0.000 1.012 16 R HN -0.208 nan 8.270 nan 0.000 0.500 17 K N 0.433 120.829 120.400 -0.005 0.000 2.097 17 K HA -0.069 4.251 4.320 0.000 0.000 0.206 17 K C 1.696 178.296 176.600 0.001 0.000 1.049 17 K CA 1.063 57.349 56.287 -0.001 0.000 0.933 17 K CB -0.149 32.352 32.500 0.002 0.000 0.717 17 K HN 0.090 nan 8.250 nan 0.000 0.442 18 L N 1.269 122.490 121.223 -0.002 0.000 2.027 18 L HA -0.150 4.190 4.340 0.000 0.000 0.206 18 L C 2.727 179.595 176.870 -0.003 0.000 1.074 18 L CA 1.632 56.471 54.840 -0.002 0.000 0.745 18 L CB -0.758 41.295 42.059 -0.010 0.000 0.898 18 L HN 0.272 nan 8.230 nan 0.000 0.433 19 Q N -0.561 119.235 119.800 -0.007 0.000 2.002 19 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 19 Q C 2.214 178.212 176.000 -0.003 0.000 0.988 19 Q CA 1.992 57.792 55.803 -0.006 0.000 0.843 19 Q CB -0.304 28.429 28.738 -0.009 0.000 0.908 19 Q HN 0.480 nan 8.270 nan 0.000 0.420 20 E N 0.646 120.845 120.200 -0.002 0.000 2.086 20 E HA -0.250 4.100 4.350 0.000 0.000 0.200 20 E C 2.059 178.661 176.600 0.002 0.000 1.012 20 E CA 1.509 57.909 56.400 -0.000 0.000 0.812 20 E CB -0.448 29.252 29.700 -0.001 0.000 0.743 20 E HN 0.532 nan 8.360 nan 0.000 0.453 21 L N -0.097 121.129 121.223 0.004 0.000 2.187 21 L HA -0.140 4.200 4.340 0.000 0.000 0.213 21 L C 1.591 178.465 176.870 0.007 0.000 1.100 21 L CA 1.134 55.979 54.840 0.007 0.000 0.765 21 L CB -0.417 41.648 42.059 0.011 0.000 0.904 21 L HN 0.550 nan 8.230 nan 0.000 0.437 22 G N -0.585 108.218 108.800 0.005 0.000 2.198 22 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 22 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 22 G C 0.135 175.038 174.900 0.006 0.000 1.042 22 G CA 0.135 45.238 45.100 0.004 0.000 0.791 22 G HN 0.609 nan 8.290 nan 0.000 0.502 23 A N -0.156 122.669 122.820 0.007 0.000 2.306 23 A HA 0.915 5.235 4.320 0.000 0.000 0.330 23 A C 0.759 178.346 177.584 0.005 0.000 1.146 23 A CA 0.490 52.534 52.037 0.011 0.000 0.827 23 A CB 0.756 19.767 19.000 0.018 0.000 1.178 23 A HN 1.700 nan 8.150 nan 0.000 0.490 24 T N -0.012 114.545 114.554 0.006 0.000 2.752 24 T HA 0.465 4.815 4.350 0.000 0.000 0.295 24 T C 0.232 174.926 174.700 -0.010 0.000 0.923 24 T CA -0.558 61.542 62.100 -0.001 0.000 1.112 24 T CB -0.112 68.758 68.868 0.003 0.000 0.884 24 T HN 0.852 nan 8.240 nan 0.000 0.525 25 R N 2.442 122.929 120.500 -0.021 0.000 2.607 25 R HA 0.749 5.089 4.340 0.000 0.000 0.261 25 R C -0.883 175.386 176.300 -0.052 0.000 1.051 25 R CA -1.241 54.834 56.100 -0.040 0.000 1.110 25 R CB 0.622 30.895 30.300 -0.046 0.000 1.158 25 R HN 0.526 nan 8.270 nan 0.000 0.543 26 L N 1.743 122.916 121.223 -0.083 0.000 2.442 26 L HA 0.336 4.676 4.340 0.000 0.000 0.261 26 L C -1.195 175.603 176.870 -0.120 0.000 1.000 26 L CA -0.707 54.091 54.840 -0.070 0.000 0.882 26 L CB 1.637 43.662 42.059 -0.057 0.000 1.207 26 L HN 0.542 nan 8.230 nan 0.000 0.443 27 V N 3.773 123.640 119.914 -0.078 0.000 3.139 27 V HA 0.225 4.345 4.120 0.000 0.000 0.307 27 V C 0.256 176.324 176.094 -0.043 0.000 1.095 27 V CA 0.169 62.422 62.300 -0.079 0.000 1.160 27 V CB 1.486 33.304 31.823 -0.008 0.000 1.003 27 V HN 0.591 nan 8.190 nan 0.000 0.489 28 V N 3.892 123.785 119.914 -0.035 0.000 2.763 28 V HA 0.288 4.408 4.120 0.000 0.000 0.257 28 V C -0.239 175.927 176.094 0.120 0.000 0.906 28 V CA -0.539 61.791 62.300 0.050 0.000 0.894 28 V CB 0.570 32.399 31.823 0.010 0.000 1.052 28 V HN 1.023 nan 8.190 nan 0.000 0.491 29 H N 5.807 124.923 119.070 0.076 0.000 2.652 29 H HA 0.511 5.067 4.556 0.000 0.000 0.349 29 H C -0.562 174.698 175.328 -0.114 0.000 1.099 29 H CA 0.026 56.123 56.048 0.082 0.000 1.417 29 H CB 1.308 31.023 29.762 -0.077 0.000 1.457 29 H HN 0.632 nan 8.280 nan 0.000 0.568 30 R N 2.162 122.190 120.500 -0.787 0.000 2.854 30 R HA 0.372 4.712 4.340 0.000 0.000 0.271 30 R C -1.204 174.831 176.300 -0.441 0.000 0.994 30 R CA -0.523 55.151 56.100 -0.710 0.000 0.945 30 R CB 2.044 31.567 30.300 -1.295 0.000 1.194 30 R HN 0.839 nan 8.270 nan 0.000 0.476 31 T N 0.948 115.409 114.554 -0.155 0.000 2.886 31 T HA 0.321 4.671 4.350 0.000 0.000 0.330 31 T C -2.336 172.377 174.700 0.022 0.000 1.488 31 T CA -1.159 60.942 62.100 0.001 0.000 1.054 31 T CB 1.615 70.553 68.868 0.116 0.000 1.348 31 T HN 0.313 nan 8.240 nan 0.000 0.489 32 P HA -0.071 nan 4.420 nan 0.000 0.217 32 P C 0.998 178.313 177.300 0.025 0.000 1.158 32 P CA 1.291 64.419 63.100 0.047 0.000 0.887 32 P CB 0.154 31.893 31.700 0.064 0.000 0.792 33 R N -2.835 117.673 120.500 0.012 0.000 2.362 33 R HA 0.206 4.546 4.340 0.000 0.000 0.227 33 R C 0.246 176.347 176.300 -0.333 0.000 0.905 33 R CA 0.216 56.227 56.100 -0.147 0.000 1.067 33 R CB 0.012 30.271 30.300 -0.068 0.000 1.078 33 R HN 0.344 nan 8.270 nan 0.000 0.516 34 H N -1.499 117.577 119.070 0.010 0.000 3.037 34 H HA 0.335 4.891 4.556 0.000 0.000 0.355 34 H C -1.350 174.072 175.328 0.157 0.000 1.263 34 H CA -0.753 55.357 56.048 0.103 0.000 1.129 34 H CB 1.843 31.801 29.762 0.328 0.000 1.861 34 H HN -0.190 nan 8.280 nan 0.000 0.546 35 I N 2.643 123.439 120.570 0.377 0.000 2.534 35 I HA 0.265 4.435 4.170 0.000 0.000 0.288 35 I C -0.948 175.433 176.117 0.441 0.000 1.077 35 I CA -0.277 61.197 61.300 0.289 0.000 1.051 35 I CB 1.097 39.146 38.000 0.083 0.000 1.234 35 I HN 0.557 nan 8.210 nan 0.000 0.425 36 Y N 4.589 124.929 120.300 0.067 0.000 2.631 36 Y HA 0.842 5.392 4.550 0.000 0.000 0.328 36 Y C 0.379 176.314 175.900 0.059 0.000 1.118 36 Y CA -1.237 56.902 58.100 0.065 0.000 1.206 36 Y CB 2.143 40.652 38.460 0.082 0.000 1.337 36 Y HN 0.597 nan 8.280 nan 0.000 0.515 37 A N 1.816 124.762 122.820 0.209 0.000 2.562 37 A HA 0.460 4.780 4.320 0.000 0.000 0.305 37 A C -1.831 175.806 177.584 0.087 0.000 1.059 37 A CA -0.819 51.300 52.037 0.136 0.000 0.835 37 A CB 1.112 20.185 19.000 0.121 0.000 1.299 37 A HN 0.650 nan 8.150 nan 0.000 0.392 38 Q N 1.235 121.076 119.800 0.068 0.000 2.327 38 Q HA 0.611 4.951 4.340 0.000 0.000 0.265 38 Q C -1.739 174.272 176.000 0.018 0.000 0.993 38 Q CA -0.947 54.880 55.803 0.040 0.000 0.885 38 Q CB 1.862 30.626 28.738 0.044 0.000 1.379 38 Q HN 0.582 nan 8.270 nan 0.000 0.408 39 V N 4.266 124.186 119.914 0.009 0.000 2.385 39 V HA 0.363 4.483 4.120 0.000 0.000 0.269 39 V C 0.046 176.138 176.094 -0.003 0.000 1.043 39 V CA -0.215 62.083 62.300 -0.003 0.000 0.906 39 V CB 0.508 32.329 31.823 -0.003 0.000 0.995 39 V HN 0.649 nan 8.190 nan 0.000 0.467 40 I N 4.027 124.592 120.570 -0.009 0.000 2.437 40 I HA 0.603 4.773 4.170 0.000 0.000 0.298 40 I C 0.914 177.027 176.117 -0.007 0.000 0.984 40 I CA -0.452 60.844 61.300 -0.007 0.000 1.214 40 I CB 1.611 39.606 38.000 -0.009 0.000 1.365 40 I HN 0.654 nan 8.210 nan 0.000 0.469 41 A N 7.223 130.040 122.820 -0.004 0.000 2.455 41 A HA 0.213 4.534 4.320 0.000 0.000 0.244 41 A C -1.648 175.933 177.584 -0.004 0.000 1.099 41 A CA -0.597 51.438 52.037 -0.003 0.000 0.786 41 A CB -0.534 18.465 19.000 -0.001 0.000 1.051 41 A HN 0.597 nan 8.150 nan 0.000 0.508 42 P HA -0.212 nan 4.420 nan 0.000 0.213 42 P C 0.846 178.143 177.300 -0.004 0.000 1.170 42 P CA 2.059 65.158 63.100 -0.002 0.000 0.902 42 P CB -0.302 31.398 31.700 0.000 0.000 0.789 43 N N -1.215 117.483 118.700 -0.003 0.000 2.513 43 N HA -0.067 4.673 4.740 0.000 0.000 0.187 43 N C 1.313 176.819 175.510 -0.006 0.000 1.056 43 N CA 1.254 54.301 53.050 -0.004 0.000 0.907 43 N CB -1.411 37.074 38.487 -0.003 0.000 0.954 43 N HN 0.204 nan 8.380 nan 0.000 0.445 44 G N -1.463 107.333 108.800 -0.007 0.000 2.180 44 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 44 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 44 G C 0.939 175.835 174.900 -0.008 0.000 0.989 44 G CA 0.780 45.875 45.100 -0.008 0.000 0.692 44 G HN 0.465 nan 8.290 nan 0.000 0.526 45 S N -0.088 115.608 115.700 -0.006 0.000 2.452 45 S HA 0.170 4.640 4.470 0.000 0.000 0.225 45 S C 0.877 175.474 174.600 -0.005 0.000 1.057 45 S CA 0.889 59.085 58.200 -0.006 0.000 0.949 45 S CB 0.163 63.360 63.200 -0.005 0.000 0.836 45 S HN 0.876 nan 8.310 nan 0.000 0.518 46 E N 2.047 122.244 120.200 -0.004 0.000 2.166 46 E HA 0.531 4.881 4.350 0.000 0.000 0.275 46 E C -0.753 175.846 176.600 -0.002 0.000 0.941 46 E CA -0.634 55.764 56.400 -0.003 0.000 0.784 46 E CB 1.433 31.132 29.700 -0.002 0.000 1.115 46 E HN -0.059 nan 8.360 nan 0.000 0.399 47 V N 3.392 123.306 119.914 -0.002 0.000 3.385 47 V HA 0.100 4.220 4.120 0.000 0.000 0.301 47 V C 1.175 177.269 176.094 0.000 0.000 1.082 47 V CA -0.196 62.104 62.300 -0.000 0.000 1.085 47 V CB 0.597 32.421 31.823 0.001 0.000 1.152 47 V HN 0.779 nan 8.190 nan 0.000 0.465 48 L N 0.614 121.838 121.223 0.002 0.000 2.688 48 L HA 0.344 4.684 4.340 0.000 0.000 0.216 48 L C 0.197 177.069 176.870 0.003 0.000 1.036 48 L CA 0.326 55.167 54.840 0.003 0.000 0.906 48 L CB 0.652 42.713 42.059 0.003 0.000 1.501 48 L HN 0.626 nan 8.230 nan 0.000 0.489 49 V N -2.688 117.229 119.914 0.005 0.000 3.105 49 V HA 1.011 5.131 4.120 0.000 0.000 0.311 49 V C -1.163 174.934 176.094 0.005 0.000 1.287 49 V CA -0.376 61.928 62.300 0.005 0.000 1.066 49 V CB 1.650 33.479 31.823 0.009 0.000 1.105 49 V HN 0.103 nan 8.190 nan 0.000 0.462 50 A N -0.407 122.415 122.820 0.003 0.000 2.597 50 A HA 1.054 5.374 4.320 0.000 0.000 0.292 50 A C -0.544 177.034 177.584 -0.010 0.000 1.057 50 A CA -0.246 51.789 52.037 -0.002 0.000 0.674 50 A CB 1.091 20.083 19.000 -0.013 0.000 1.278 50 A HN 2.783 nan 8.150 nan 0.000 0.416 51 A N 1.023 123.831 122.820 -0.020 0.000 1.922 51 A HA 0.605 4.925 4.320 0.000 0.000 0.272 51 A C -0.400 177.156 177.584 -0.048 0.000 1.356 51 A CA 0.463 52.483 52.037 -0.029 0.000 1.041 51 A CB -0.457 18.541 19.000 -0.004 0.000 1.197 51 A HN 2.184 nan 8.150 nan 0.000 0.533 52 S N 0.022 115.651 115.700 -0.119 0.000 2.578 52 S HA 0.615 5.085 4.470 0.000 0.000 0.301 52 S C 1.156 175.650 174.600 -0.176 0.000 1.091 52 S CA 0.066 58.142 58.200 -0.208 0.000 1.032 52 S CB 1.342 64.225 63.200 -0.528 0.000 1.064 52 S HN 1.497 nan 8.310 nan 0.000 0.508 53 T N -1.769 112.724 114.554 -0.101 0.000 3.118 53 T HA -0.091 4.259 4.350 0.000 0.000 0.269 53 T C 1.210 175.933 174.700 0.038 0.000 1.166 53 T CA 0.941 63.044 62.100 0.005 0.000 1.073 53 T CB -0.479 68.436 68.868 0.078 0.000 0.884 53 T HN 0.521 nan 8.240 nan 0.000 0.550 54 V N 0.729 120.534 119.914 -0.182 0.000 3.235 54 V HA 0.150 4.270 4.120 0.000 0.000 0.259 54 V C 0.788 176.800 176.094 -0.137 0.000 1.133 54 V CA 0.283 62.440 62.300 -0.240 0.000 1.128 54 V CB -0.300 31.209 31.823 -0.524 0.000 0.757 54 V HN 0.575 nan 8.190 nan 0.000 0.469 55 E N 1.048 121.175 120.200 -0.122 0.000 2.070 55 E HA 0.060 4.410 4.350 0.000 0.000 0.282 55 E C 0.711 177.284 176.600 -0.045 0.000 1.104 55 E CA -0.238 56.114 56.400 -0.080 0.000 0.876 55 E CB 1.085 30.740 29.700 -0.076 0.000 1.055 55 E HN 0.294 nan 8.360 nan 0.000 0.401 56 K N 3.078 123.459 120.400 -0.033 0.000 2.090 56 K HA -0.359 3.961 4.320 0.000 0.000 0.218 56 K C 1.940 178.531 176.600 -0.016 0.000 1.055 56 K CA 1.957 58.234 56.287 -0.017 0.000 0.941 56 K CB -0.245 32.246 32.500 -0.015 0.000 0.722 56 K HN 0.600 nan 8.250 nan 0.000 0.458 57 A N 0.656 123.465 122.820 -0.019 0.000 2.001 57 A HA -0.250 4.070 4.320 0.000 0.000 0.224 57 A C 2.020 179.596 177.584 -0.013 0.000 1.203 57 A CA 2.473 54.501 52.037 -0.015 0.000 0.667 57 A CB -0.679 18.311 19.000 -0.017 0.000 0.823 57 A HN 0.466 nan 8.150 nan 0.000 0.473 58 I N -1.769 118.790 120.570 -0.017 0.000 2.927 58 I HA 0.125 4.295 4.170 0.000 0.000 0.268 58 I C 2.705 178.814 176.117 -0.013 0.000 1.153 58 I CA 0.720 62.011 61.300 -0.015 0.000 1.459 58 I CB -0.472 37.516 38.000 -0.020 0.000 1.149 58 I HN 0.206 nan 8.210 nan 0.000 0.443 59 A N 1.390 124.202 122.820 -0.013 0.000 1.917 59 A HA -0.213 4.107 4.320 0.000 0.000 0.219 59 A C 2.258 179.838 177.584 -0.006 0.000 1.182 59 A CA 1.905 53.937 52.037 -0.009 0.000 0.633 59 A CB -0.461 18.542 19.000 0.005 0.000 0.819 59 A HN 0.404 nan 8.150 nan 0.000 0.448 60 E N -0.253 119.946 120.200 -0.003 0.000 2.006 60 E HA -0.164 4.186 4.350 0.000 0.000 0.192 60 E C 2.002 178.603 176.600 0.002 0.000 0.993 60 E CA 0.975 57.375 56.400 0.001 0.000 0.808 60 E CB -0.729 28.971 29.700 0.000 0.000 0.764 60 E HN 0.604 nan 8.360 nan 0.000 0.449 61 Q N 0.278 120.078 119.800 -0.000 0.000 2.443 61 Q HA -0.084 4.256 4.340 0.000 0.000 0.213 61 Q C 1.335 177.336 176.000 0.002 0.000 0.982 61 Q CA 0.338 56.141 55.803 0.001 0.000 0.894 61 Q CB -0.085 28.652 28.738 -0.001 0.000 0.947 61 Q HN 0.171 nan 8.270 nan 0.000 0.480 62 L N -0.137 121.086 121.223 0.001 0.000 2.776 62 L HA 0.008 4.348 4.340 0.000 0.000 0.165 62 L C 1.591 178.471 176.870 0.016 0.000 1.145 62 L CA 1.035 55.877 54.840 0.003 0.000 1.230 62 L CB -0.078 41.975 42.059 -0.010 0.000 2.044 62 L HN 0.024 nan 8.230 nan 0.000 0.484 63 K N -2.080 118.339 120.400 0.031 0.000 2.735 63 K HA 0.018 4.338 4.320 0.000 0.000 0.197 63 K C -1.185 175.498 176.600 0.138 0.000 1.468 63 K CA -0.149 56.176 56.287 0.064 0.000 1.109 63 K CB 1.248 33.783 32.500 0.058 0.000 1.732 63 K HN 0.354 nan 8.250 nan 0.000 0.541 64 Y N 1.602 121.878 120.300 -0.041 0.000 2.299 64 Y HA 0.143 4.693 4.550 0.000 0.000 0.318 64 Y C -1.449 174.403 175.900 -0.080 0.000 1.205 64 Y CA -0.955 57.110 58.100 -0.059 0.000 1.106 64 Y CB 1.106 39.536 38.460 -0.050 0.000 1.246 64 Y HN 0.179 nan 8.280 nan 0.000 0.415 65 T N 2.155 116.335 114.554 -0.623 0.000 2.695 65 T HA 0.426 4.776 4.350 0.000 0.000 0.264 65 T C 1.068 175.421 174.700 -0.578 0.000 0.993 65 T CA 0.968 62.733 62.100 -0.557 0.000 1.248 65 T CB -0.251 68.146 68.868 -0.785 0.000 0.946 65 T HN 1.825 nan 8.240 nan 0.000 0.526 66 G N 3.270 111.938 108.800 -0.221 0.000 2.183 66 G HA2 -0.231 3.729 3.960 0.000 0.000 0.168 66 G HA3 -0.231 3.729 3.960 0.000 0.000 0.168 66 G C 0.333 175.288 174.900 0.091 0.000 1.008 66 G CA -0.163 44.894 45.100 -0.071 0.000 0.677 66 G HN 0.776 nan 8.290 nan 0.000 0.498 67 N N 0.819 119.599 118.700 0.134 0.000 2.542 67 N HA 0.136 4.876 4.740 0.000 0.000 0.234 67 N C 1.344 176.883 175.510 0.047 0.000 1.257 67 N CA 0.878 54.020 53.050 0.152 0.000 0.883 67 N CB -0.354 38.230 38.487 0.161 0.000 1.197 67 N HN 0.588 nan 8.380 nan 0.000 0.488 68 K N 0.154 120.564 120.400 0.017 0.000 10.479 68 K HA -0.350 3.970 4.320 0.000 0.000 0.489 68 K C 0.552 177.135 176.600 -0.028 0.000 0.452 68 K CA 2.617 58.889 56.287 -0.025 0.000 1.755 68 K CB -1.499 30.980 32.500 -0.035 0.000 0.798 68 K HN 0.475 nan 8.250 nan 0.000 1.199 69 D N 0.590 120.977 120.400 -0.023 0.000 2.311 69 D HA -0.052 4.588 4.640 0.000 0.000 0.212 69 D C 1.479 177.772 176.300 -0.011 0.000 0.972 69 D CA 1.392 55.379 54.000 -0.021 0.000 0.887 69 D CB -0.137 40.653 40.800 -0.017 0.000 0.915 69 D HN 0.515 nan 8.370 nan 0.000 0.497 70 A N 0.842 123.660 122.820 -0.003 0.000 1.933 70 A HA 0.075 4.395 4.320 0.000 0.000 0.218 70 A C 2.415 179.990 177.584 -0.014 0.000 1.175 70 A CA 1.905 53.939 52.037 -0.005 0.000 0.628 70 A CB -0.898 18.101 19.000 -0.002 0.000 0.814 70 A HN 0.371 nan 8.150 nan 0.000 0.444 71 A N -0.415 122.396 122.820 -0.015 0.000 1.930 71 A HA 0.329 4.649 4.320 0.000 0.000 0.215 71 A C 2.468 180.051 177.584 -0.001 0.000 1.176 71 A CA 1.555 53.588 52.037 -0.006 0.000 0.632 71 A CB -0.959 18.032 19.000 -0.015 0.000 0.819 71 A HN 1.015 nan 8.150 nan 0.000 0.445 72 A N 0.470 123.281 122.820 -0.014 0.000 1.884 72 A HA -0.032 4.288 4.320 0.000 0.000 0.219 72 A C 2.537 180.121 177.584 0.000 0.000 1.197 72 A CA 2.729 54.758 52.037 -0.013 0.000 0.637 72 A CB -1.283 17.703 19.000 -0.024 0.000 0.827 72 A HN 1.165 nan 8.150 nan 0.000 0.450 73 A N -0.901 121.918 122.820 -0.001 0.000 1.859 73 A HA -0.124 4.196 4.320 0.000 0.000 0.217 73 A C 2.257 179.846 177.584 0.008 0.000 1.198 73 A CA 2.113 54.151 52.037 0.002 0.000 0.629 73 A CB -1.311 17.687 19.000 -0.002 0.000 0.830 73 A HN 0.613 nan 8.150 nan 0.000 0.446 74 V N -0.104 119.815 119.914 0.008 0.000 2.370 74 V HA -0.268 3.852 4.120 0.000 0.000 0.252 74 V C 2.650 178.764 176.094 0.032 0.000 1.068 74 V CA 2.166 64.474 62.300 0.014 0.000 1.061 74 V CB -1.327 30.506 31.823 0.018 0.000 0.656 74 V HN 0.703 nan 8.190 nan 0.000 0.455 75 G N -0.628 108.195 108.800 0.038 0.000 2.552 75 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 75 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 75 G C 1.584 176.518 174.900 0.055 0.000 1.240 75 G CA 1.111 46.246 45.100 0.058 0.000 0.796 75 G HN 0.501 nan 8.290 nan 0.000 0.568 76 K N 0.752 121.176 120.400 0.040 0.000 2.103 76 K HA -0.037 4.283 4.320 0.000 0.000 0.207 76 K C 2.723 179.343 176.600 0.033 0.000 1.048 76 K CA 1.443 57.753 56.287 0.039 0.000 0.930 76 K CB -0.407 32.108 32.500 0.024 0.000 0.716 76 K HN 0.213 nan 8.250 nan 0.000 0.444 77 A N 0.918 123.753 122.820 0.024 0.000 1.884 77 A HA -0.203 4.117 4.320 0.000 0.000 0.219 77 A C 2.261 179.858 177.584 0.021 0.000 1.197 77 A CA 2.302 54.349 52.037 0.017 0.000 0.637 77 A CB -0.999 18.005 19.000 0.008 0.000 0.827 77 A HN 0.195 nan 8.150 nan 0.000 0.450 78 V N -0.171 119.761 119.914 0.030 0.000 2.255 78 V HA -0.265 3.855 4.120 0.000 0.000 0.247 78 V C 3.048 179.164 176.094 0.036 0.000 1.051 78 V CA 2.110 64.430 62.300 0.032 0.000 1.018 78 V CB -1.653 30.197 31.823 0.045 0.000 0.641 78 V HN 0.672 nan 8.190 nan 0.000 0.445 79 A N -0.055 122.796 122.820 0.051 0.000 1.940 79 A HA -0.294 4.026 4.320 0.000 0.000 0.221 79 A C 2.154 179.764 177.584 0.043 0.000 1.190 79 A CA 2.160 54.233 52.037 0.060 0.000 0.647 79 A CB -0.500 18.547 19.000 0.079 0.000 0.821 79 A HN 0.640 nan 8.150 nan 0.000 0.457 80 E N -0.187 120.032 120.200 0.033 0.000 2.000 80 E HA -0.231 4.119 4.350 0.000 0.000 0.199 80 E C 2.132 178.744 176.600 0.020 0.000 1.011 80 E CA 1.598 58.012 56.400 0.024 0.000 0.836 80 E CB -0.538 29.172 29.700 0.017 0.000 0.778 80 E HN 0.535 nan 8.360 nan 0.000 0.462 81 R N 1.155 121.665 120.500 0.016 0.000 2.112 81 R HA -0.088 4.252 4.340 0.000 0.000 0.242 81 R C 1.700 178.010 176.300 0.016 0.000 1.137 81 R CA 1.412 57.520 56.100 0.013 0.000 0.944 81 R CB -0.932 29.373 30.300 0.008 0.000 0.857 81 R HN 0.203 nan 8.270 nan 0.000 0.435 82 A N -0.003 122.830 122.820 0.021 0.000 3.029 82 A HA 0.227 4.547 4.320 0.000 0.000 0.251 82 A C 0.662 178.264 177.584 0.030 0.000 1.749 82 A CA 0.253 52.304 52.037 0.023 0.000 1.386 82 A CB -0.361 18.653 19.000 0.024 0.000 1.043 82 A HN 0.250 nan 8.150 nan 0.000 0.638 83 L N -1.835 119.403 121.223 0.026 0.000 1.665 83 L HA 0.203 4.543 4.340 0.000 0.000 0.152 83 L C 1.572 178.454 176.870 0.021 0.000 1.320 83 L CA 1.168 56.024 54.840 0.028 0.000 1.147 83 L CB -0.495 41.582 42.059 0.031 0.000 2.398 83 L HN 0.460 nan 8.230 nan 0.000 0.483 84 E N -0.030 120.180 120.200 0.017 0.000 2.268 84 E HA -0.153 4.197 4.350 0.000 0.000 0.195 84 E C 0.900 177.507 176.600 0.012 0.000 0.995 84 E CA 0.580 56.988 56.400 0.013 0.000 0.836 84 E CB 0.332 30.038 29.700 0.011 0.000 0.763 84 E HN 0.105 nan 8.360 nan 0.000 0.491 85 K N -0.407 120.001 120.400 0.013 0.000 2.555 85 K HA -0.016 4.304 4.320 0.000 0.000 0.193 85 K C 1.018 177.625 176.600 0.013 0.000 1.032 85 K CA 0.787 57.081 56.287 0.011 0.000 1.004 85 K CB 0.198 32.705 32.500 0.011 0.000 0.804 85 K HN 0.330 nan 8.250 nan 0.000 0.496 86 G N 1.366 110.175 108.800 0.015 0.000 2.155 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 86 G C 0.119 175.030 174.900 0.019 0.000 0.983 86 G CA -0.095 45.015 45.100 0.016 0.000 0.676 86 G HN 0.181 nan 8.290 nan 0.000 0.528 87 I N 0.254 120.837 120.570 0.021 0.000 2.392 87 I HA 0.724 4.894 4.170 0.000 0.000 0.295 87 I C 0.408 176.546 176.117 0.035 0.000 0.985 87 I CA -0.382 60.933 61.300 0.025 0.000 1.221 87 I CB 1.521 39.533 38.000 0.020 0.000 1.366 87 I HN 0.308 nan 8.210 nan 0.000 0.467 88 K N 3.503 123.928 120.400 0.042 0.000 2.672 88 K HA 0.169 4.489 4.320 0.000 0.000 0.295 88 K C -1.619 175.022 176.600 0.069 0.000 1.042 88 K CA -0.557 55.767 56.287 0.062 0.000 0.869 88 K CB 1.323 33.859 32.500 0.060 0.000 1.541 88 K HN 0.479 nan 8.250 nan 0.000 0.396 89 D N 0.830 121.292 120.400 0.104 0.000 3.620 89 D HA -0.126 4.514 4.640 0.000 0.000 0.237 89 D C -0.926 175.428 176.300 0.090 0.000 1.111 89 D CA 1.470 55.538 54.000 0.113 0.000 1.070 89 D CB -0.665 40.182 40.800 0.078 0.000 0.891 89 D HN 0.433 nan 8.370 nan 0.000 0.412 90 V N -1.204 118.768 119.914 0.096 0.000 3.130 90 V HA 0.813 4.933 4.120 0.000 0.000 0.310 90 V C 0.259 176.362 176.094 0.015 0.000 1.158 90 V CA -0.839 61.476 62.300 0.025 0.000 1.029 90 V CB 2.496 34.298 31.823 -0.036 0.000 1.057 90 V HN 0.175 nan 8.190 nan 0.000 0.436 91 S N 1.973 117.676 115.700 0.006 0.000 2.537 91 S HA 0.606 5.076 4.470 0.000 0.000 0.275 91 S C -0.721 173.874 174.600 -0.008 0.000 1.272 91 S CA -0.151 58.072 58.200 0.039 0.000 1.050 91 S CB 0.863 64.086 63.200 0.038 0.000 0.961 91 S HN 0.795 nan 8.310 nan 0.000 0.496 92 F N 3.496 123.368 119.950 -0.129 0.000 2.390 92 F HA 0.251 4.778 4.527 -0.000 0.000 0.361 92 F C 0.170 175.969 175.800 -0.001 0.000 1.124 92 F CA -1.162 56.754 58.000 -0.141 0.000 1.149 92 F CB 0.396 39.350 39.000 -0.078 0.000 1.160 92 F HN 0.438 nan 8.300 nan 0.000 0.501 93 D N 6.428 126.522 120.400 -0.510 0.000 2.494 93 D HA 0.081 4.721 4.640 0.000 0.000 0.217 93 D C 1.396 177.348 176.300 -0.580 0.000 1.153 93 D CA -0.358 53.413 54.000 -0.380 0.000 0.954 93 D CB 0.382 41.052 40.800 -0.217 0.000 1.034 93 D HN 0.746 nan 8.370 nan 0.000 0.518 94 R N 1.316 121.537 120.500 -0.465 0.000 2.355 94 R HA -0.061 4.279 4.340 0.000 0.000 0.219 94 R C 0.184 176.508 176.300 0.039 0.000 1.107 94 R CA 0.254 56.242 56.100 -0.188 0.000 1.021 94 R CB -0.539 29.911 30.300 0.250 0.000 0.852 94 R HN 0.165 nan 8.270 nan 0.000 0.475 95 S N 0.480 116.144 115.700 -0.060 0.000 3.436 95 S HA -0.117 4.353 4.470 0.000 0.000 0.393 95 S C 1.060 175.538 174.600 -0.203 0.000 0.914 95 S CA 0.703 58.864 58.200 -0.065 0.000 1.317 95 S CB -1.671 61.540 63.200 0.019 0.000 0.920 95 S HN 0.971 nan 8.310 nan 0.000 0.564 96 G N -0.100 108.606 108.800 -0.156 0.000 2.216 96 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 96 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 96 G C -0.042 174.712 174.900 -0.245 0.000 0.981 96 G CA 0.720 45.689 45.100 -0.219 0.000 0.658 96 G HN 0.684 nan 8.290 nan 0.000 0.539 97 F N 0.820 120.775 119.950 0.007 0.000 2.411 97 F HA 0.432 4.959 4.527 0.000 0.000 0.355 97 F C 0.952 176.815 175.800 0.105 0.000 1.117 97 F CA -1.154 56.866 58.000 0.034 0.000 1.139 97 F CB 1.340 40.349 39.000 0.015 0.000 1.120 97 F HN -0.057 nan 8.300 nan 0.000 0.493 98 Q N 4.349 124.328 119.800 0.298 0.000 2.318 98 Q HA -0.137 4.203 4.340 0.000 0.000 0.270 98 Q C -0.712 175.482 176.000 0.323 0.000 1.237 98 Q CA -0.021 55.934 55.803 0.254 0.000 0.937 98 Q CB -0.497 28.348 28.738 0.178 0.000 1.375 98 Q HN 0.608 nan 8.270 nan 0.000 0.452 99 Y N 5.446 125.884 120.300 0.230 0.000 2.857 99 Y HA -0.190 4.360 4.550 -0.000 0.000 0.373 99 Y C 0.796 176.842 175.900 0.244 0.000 1.346 99 Y CA 1.657 59.903 58.100 0.242 0.000 1.736 99 Y CB -0.191 38.412 38.460 0.239 0.000 1.236 99 Y HN 0.719 nan 8.280 nan 0.000 0.507 100 H N 1.805 120.788 119.070 -0.144 0.000 1.829 100 H HA 0.042 4.598 4.556 0.000 0.000 0.119 100 H C 0.935 176.182 175.328 -0.135 0.000 0.952 100 H CA 0.757 56.737 56.048 -0.113 0.000 0.460 100 H CB -0.292 29.488 29.762 0.029 0.000 0.358 100 H HN 0.689 nan 8.280 nan 0.000 0.238 101 G N 1.502 110.133 108.800 -0.282 0.000 3.372 101 G HA2 0.145 4.105 3.960 0.000 0.000 0.178 101 G HA3 0.145 4.105 3.960 0.000 0.000 0.178 101 G C 1.070 175.834 174.900 -0.226 0.000 1.817 101 G CA -0.078 44.837 45.100 -0.309 0.000 0.996 101 G HN 0.196 nan 8.290 nan 0.000 0.559 102 R N -0.388 120.027 120.500 -0.143 0.000 2.193 102 R HA -0.033 4.307 4.340 0.000 0.000 0.229 102 R C 2.404 178.640 176.300 -0.107 0.000 1.110 102 R CA 0.719 56.748 56.100 -0.118 0.000 0.988 102 R CB -0.354 29.887 30.300 -0.098 0.000 0.871 102 R HN 0.258 nan 8.270 nan 0.000 0.458 103 V N 0.587 120.437 119.914 -0.105 0.000 2.535 103 V HA -0.184 3.936 4.120 0.000 0.000 0.246 103 V C 2.485 178.497 176.094 -0.137 0.000 1.045 103 V CA 1.326 63.632 62.300 0.011 0.000 1.058 103 V CB -0.509 31.387 31.823 0.121 0.000 0.689 103 V HN 0.303 nan 8.190 nan 0.000 0.461 104 Q N 0.629 120.183 119.800 -0.410 0.000 2.030 104 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 104 Q C 1.422 177.165 176.000 -0.427 0.000 0.986 104 Q CA 1.643 56.953 55.803 -0.823 0.000 0.843 104 Q CB -0.186 28.128 28.738 -0.707 0.000 0.904 104 Q HN 0.653 nan 8.270 nan 0.000 0.420 105 A N -0.162 122.498 122.820 -0.266 0.000 2.346 105 A HA 0.256 4.576 4.320 0.000 0.000 0.255 105 A C 1.099 178.621 177.584 -0.104 0.000 1.113 105 A CA 0.378 52.321 52.037 -0.156 0.000 0.798 105 A CB 0.068 18.996 19.000 -0.121 0.000 1.073 105 A HN 0.951 nan 8.150 nan 0.000 0.502 106 L N -2.821 118.371 121.223 -0.052 0.000 4.081 106 L HA -0.305 4.035 4.340 0.000 0.000 0.374 106 L C 1.517 178.391 176.870 0.007 0.000 0.713 106 L CA 3.471 58.311 54.840 -0.000 0.000 2.809 106 L CB -2.095 39.983 42.059 0.032 0.000 0.820 106 L HN 1.508 nan 8.230 nan 0.000 0.697 107 A N 0.988 123.754 122.820 -0.090 0.000 1.824 107 A HA -0.012 4.308 4.320 0.000 0.000 0.215 107 A C 1.763 179.377 177.584 0.050 0.000 1.244 107 A CA 1.692 53.620 52.037 -0.183 0.000 0.604 107 A CB -1.204 17.448 19.000 -0.580 0.000 0.900 107 A HN 0.871 nan 8.150 nan 0.000 0.455 108 D N 0.580 120.948 120.400 -0.053 0.000 2.265 108 D HA 0.004 4.644 4.640 0.000 0.000 0.208 108 D C 1.568 177.840 176.300 -0.048 0.000 0.977 108 D CA 1.397 55.345 54.000 -0.087 0.000 0.871 108 D CB -0.521 40.234 40.800 -0.075 0.000 0.925 108 D HN 0.388 nan 8.370 nan 0.000 0.485 109 A N 0.802 123.610 122.820 -0.020 0.000 1.897 109 A HA 0.241 4.561 4.320 0.000 0.000 0.215 109 A C 2.383 179.987 177.584 0.034 0.000 1.181 109 A CA 1.768 53.803 52.037 -0.004 0.000 0.620 109 A CB -0.749 18.247 19.000 -0.008 0.000 0.821 109 A HN 0.352 nan 8.150 nan 0.000 0.443 110 A N -0.789 122.084 122.820 0.088 0.000 2.123 110 A HA 0.076 4.396 4.320 0.000 0.000 0.214 110 A C 2.100 179.810 177.584 0.210 0.000 1.152 110 A CA 1.279 53.402 52.037 0.143 0.000 0.728 110 A CB -0.330 18.771 19.000 0.169 0.000 0.814 110 A HN 0.516 nan 8.150 nan 0.000 0.464 111 R N -0.131 120.470 120.500 0.168 0.000 2.075 111 R HA -0.062 4.278 4.340 0.000 0.000 0.226 111 R C 2.143 178.409 176.300 -0.058 0.000 1.114 111 R CA 1.477 57.550 56.100 -0.044 0.000 0.972 111 R CB -0.180 29.814 30.300 -0.510 0.000 0.869 111 R HN 0.473 nan 8.270 nan 0.000 0.437 112 E N 0.349 120.521 120.200 -0.046 0.000 2.216 112 E HA -0.089 4.261 4.350 0.000 0.000 0.192 112 E C 1.518 178.115 176.600 -0.005 0.000 0.988 112 E CA 1.030 57.409 56.400 -0.036 0.000 0.834 112 E CB 0.061 29.739 29.700 -0.037 0.000 0.772 112 E HN 0.428 nan 8.360 nan 0.000 0.479 113 A N 0.079 122.909 122.820 0.018 0.000 2.125 113 A HA -0.004 4.316 4.320 0.000 0.000 0.219 113 A C 1.852 179.455 177.584 0.032 0.000 1.156 113 A CA 1.960 54.013 52.037 0.027 0.000 0.671 113 A CB -0.285 18.740 19.000 0.041 0.000 0.794 113 A HN 0.489 nan 8.150 nan 0.000 0.459 114 G N -2.699 106.125 108.800 0.040 0.000 3.211 114 G HA2 -0.041 3.919 3.960 0.000 0.000 0.202 114 G HA3 -0.041 3.919 3.960 0.000 0.000 0.202 114 G C 0.051 174.994 174.900 0.071 0.000 1.035 114 G CA -0.051 45.074 45.100 0.043 0.000 0.846 114 G HN 0.265 nan 8.290 nan 0.000 0.464 115 L N 1.410 122.706 121.223 0.123 0.000 2.554 115 L HA 0.359 4.699 4.340 0.000 0.000 0.293 115 L C 0.447 177.450 176.870 0.222 0.000 1.252 115 L CA 0.942 55.904 54.840 0.203 0.000 0.862 115 L CB 0.954 43.204 42.059 0.319 0.000 1.113 115 L HN 0.474 nan 8.230 nan 0.000 0.510 116 Q N 4.113 124.058 119.800 0.241 0.000 2.372 116 Q HA 0.574 4.914 4.340 0.000 0.000 0.259 116 Q C -0.997 175.203 176.000 0.333 0.000 0.993 116 Q CA -0.164 55.749 55.803 0.182 0.000 0.854 116 Q CB 0.810 29.614 28.738 0.109 0.000 1.231 116 Q HN 0.402 nan 8.270 nan 0.000 0.462 117 F N 0.000 119.963 119.950 0.021 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.017 58.000 0.028 0.000 1.383 117 F CB 0.000 39.035 39.000 0.058 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574