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 2i2t_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 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.806 40.800 0.011 0.000 0.688 3 K N 2.384 122.793 120.400 0.014 0.000 2.113 3 K HA -0.188 4.132 4.320 0.000 0.000 0.208 3 K C 1.462 178.067 176.600 0.007 0.000 1.047 3 K CA 1.173 57.468 56.287 0.014 0.000 0.928 3 K CB -0.166 32.352 32.500 0.029 0.000 0.716 3 K HN 0.248 nan 8.250 nan 0.000 0.446 4 K N 1.208 121.619 120.400 0.018 0.000 2.103 4 K HA 0.050 4.370 4.320 0.000 0.000 0.204 4 K C 2.219 178.813 176.600 -0.010 0.000 1.052 4 K CA 1.095 57.392 56.287 0.016 0.000 0.945 4 K CB -0.129 32.399 32.500 0.047 0.000 0.722 4 K HN 0.057 nan 8.250 nan 0.000 0.443 5 S N 0.403 116.099 115.700 -0.006 0.000 2.354 5 S HA -0.197 4.273 4.470 0.000 0.000 0.219 5 S C 2.053 176.635 174.600 -0.029 0.000 1.035 5 S CA 1.398 59.590 58.200 -0.014 0.000 1.037 5 S CB -0.690 62.506 63.200 -0.008 0.000 0.956 5 S HN 0.487 nan 8.310 nan 0.000 0.428 6 A N 1.893 124.697 122.820 -0.027 0.000 1.948 6 A HA -0.234 4.086 4.320 0.000 0.000 0.220 6 A C 2.075 179.622 177.584 -0.061 0.000 1.177 6 A CA 2.056 54.072 52.037 -0.035 0.000 0.636 6 A CB -0.707 18.277 19.000 -0.026 0.000 0.815 6 A HN 0.485 nan 8.150 nan 0.000 0.449 7 R N -0.195 120.254 120.500 -0.084 0.000 2.082 7 R HA -0.150 4.190 4.340 0.000 0.000 0.234 7 R C 2.034 178.236 176.300 -0.163 0.000 1.136 7 R CA 2.062 58.066 56.100 -0.161 0.000 0.935 7 R CB -0.496 29.673 30.300 -0.219 0.000 0.842 7 R HN 0.531 nan 8.270 nan 0.000 0.430 8 I N 0.988 121.488 120.570 -0.118 0.000 2.069 8 I HA -0.367 3.803 4.170 0.000 0.000 0.237 8 I C 2.677 178.750 176.117 -0.072 0.000 1.053 8 I CA 2.099 63.346 61.300 -0.089 0.000 1.311 8 I CB -0.490 37.481 38.000 -0.047 0.000 1.030 8 I HN 0.341 nan 8.210 nan 0.000 0.398 9 R N 1.482 121.950 120.500 -0.054 0.000 2.159 9 R HA -0.185 4.155 4.340 0.000 0.000 0.237 9 R C 2.149 178.422 176.300 -0.046 0.000 1.131 9 R CA 1.454 57.529 56.100 -0.042 0.000 0.982 9 R CB -0.745 29.536 30.300 -0.031 0.000 0.868 9 R HN 0.257 nan 8.270 nan 0.000 0.453 10 R N -0.123 120.340 120.500 -0.061 0.000 2.316 10 R HA 0.063 4.403 4.340 0.000 0.000 0.202 10 R C 0.362 176.627 176.300 -0.058 0.000 1.029 10 R CA 1.082 57.148 56.100 -0.058 0.000 1.018 10 R CB 0.085 30.342 30.300 -0.072 0.000 0.888 10 R HN 0.461 nan 8.270 nan 0.000 0.471 11 A N -1.589 121.191 122.820 -0.066 0.000 2.653 11 A HA 0.145 4.465 4.320 0.000 0.000 0.248 11 A C 1.212 178.770 177.584 -0.043 0.000 1.211 11 A CA -0.303 51.701 52.037 -0.055 0.000 0.991 11 A CB 0.385 19.337 19.000 -0.081 0.000 1.252 11 A HN 0.199 nan 8.150 nan 0.000 0.593 12 T N 0.068 114.598 114.554 -0.040 0.000 2.849 12 T HA -0.170 4.180 4.350 0.000 0.000 0.270 12 T C 1.944 176.629 174.700 -0.024 0.000 1.066 12 T CA 1.772 63.853 62.100 -0.031 0.000 1.130 12 T CB -0.221 68.630 68.868 -0.028 0.000 0.864 12 T HN 0.578 nan 8.240 nan 0.000 0.481 13 R N 0.997 121.484 120.500 -0.021 0.000 2.092 13 R HA -0.046 4.295 4.340 0.000 0.000 0.226 13 R C 2.740 179.032 176.300 -0.013 0.000 1.140 13 R CA 1.580 57.671 56.100 -0.015 0.000 0.910 13 R CB -0.679 29.614 30.300 -0.011 0.000 0.822 13 R HN 0.319 nan 8.270 nan 0.000 0.433 14 A N 1.300 124.113 122.820 -0.012 0.000 1.927 14 A HA -0.169 4.151 4.320 0.000 0.000 0.220 14 A C 1.611 179.185 177.584 -0.017 0.000 1.185 14 A CA 1.430 53.462 52.037 -0.009 0.000 0.639 14 A CB -0.570 18.428 19.000 -0.003 0.000 0.820 14 A HN 0.349 nan 8.150 nan 0.000 0.451 15 R N -1.298 119.187 120.500 -0.024 0.000 4.739 15 R HA 0.163 4.503 4.340 0.000 0.000 0.203 15 R C 0.835 177.121 176.300 -0.023 0.000 2.125 15 R CA 0.490 56.573 56.100 -0.028 0.000 1.743 15 R CB -0.124 30.156 30.300 -0.033 0.000 1.271 15 R HN 0.456 nan 8.270 nan 0.000 0.746 16 R N -1.061 119.428 120.500 -0.018 0.000 2.517 16 R HA 0.017 4.357 4.340 0.000 0.000 0.076 16 R C 1.411 177.705 176.300 -0.011 0.000 0.836 16 R CA 0.102 56.193 56.100 -0.014 0.000 2.702 16 R CB -0.294 29.998 30.300 -0.013 0.000 1.407 16 R HN -0.146 nan 8.270 nan 0.000 0.512 17 K N 0.841 121.236 120.400 -0.009 0.000 2.097 17 K HA 0.048 4.368 4.320 0.000 0.000 0.205 17 K C 1.479 178.077 176.600 -0.004 0.000 1.050 17 K CA 1.287 57.571 56.287 -0.005 0.000 0.938 17 K CB -0.070 32.429 32.500 -0.002 0.000 0.718 17 K HN 0.158 nan 8.250 nan 0.000 0.442 18 L N 1.571 122.790 121.223 -0.007 0.000 2.093 18 L HA -0.119 4.221 4.340 0.000 0.000 0.208 18 L C 2.718 179.582 176.870 -0.010 0.000 1.085 18 L CA 1.475 56.310 54.840 -0.008 0.000 0.755 18 L CB -0.608 41.441 42.059 -0.017 0.000 0.904 18 L HN 0.297 nan 8.230 nan 0.000 0.435 19 Q N 0.021 119.814 119.800 -0.012 0.000 2.050 19 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 19 Q C 2.142 178.138 176.000 -0.008 0.000 0.980 19 Q CA 1.976 57.772 55.803 -0.012 0.000 0.840 19 Q CB -0.134 28.595 28.738 -0.013 0.000 0.898 19 Q HN 0.649 nan 8.270 nan 0.000 0.424 20 E N 0.243 120.439 120.200 -0.006 0.000 2.114 20 E HA -0.228 4.122 4.350 0.000 0.000 0.199 20 E C 2.127 178.726 176.600 -0.002 0.000 1.008 20 E CA 1.541 57.939 56.400 -0.004 0.000 0.810 20 E CB -0.254 29.444 29.700 -0.003 0.000 0.739 20 E HN 0.480 nan 8.360 nan 0.000 0.456 21 L N -0.299 120.924 121.223 -0.000 0.000 2.156 21 L HA 0.032 4.372 4.340 0.000 0.000 0.208 21 L C 1.494 178.365 176.870 0.002 0.000 1.095 21 L CA 0.613 55.455 54.840 0.003 0.000 0.770 21 L CB -0.555 41.507 42.059 0.006 0.000 0.914 21 L HN 0.447 nan 8.230 nan 0.000 0.439 22 G N 0.727 109.526 108.800 -0.002 0.000 2.368 22 G HA2 -0.044 3.916 3.960 0.000 0.000 0.290 22 G HA3 -0.044 3.916 3.960 0.000 0.000 0.290 22 G C -0.129 174.770 174.900 -0.001 0.000 1.098 22 G CA 0.072 45.171 45.100 -0.003 0.000 1.073 22 G HN 0.586 nan 8.290 nan 0.000 0.511 23 A N 0.574 123.392 122.820 -0.003 0.000 2.393 23 A HA 0.964 5.284 4.320 0.000 0.000 0.306 23 A C 0.528 178.106 177.584 -0.010 0.000 1.050 23 A CA 0.310 52.346 52.037 -0.001 0.000 0.724 23 A CB 1.010 20.014 19.000 0.007 0.000 1.248 23 A HN 1.960 nan 8.150 nan 0.000 0.424 24 T N 0.484 115.033 114.554 -0.009 0.000 2.822 24 T HA 0.357 4.707 4.350 0.000 0.000 0.288 24 T C 0.234 174.912 174.700 -0.037 0.000 0.991 24 T CA 0.054 62.143 62.100 -0.019 0.000 1.176 24 T CB -0.378 68.484 68.868 -0.010 0.000 0.951 24 T HN 0.888 nan 8.240 nan 0.000 0.526 25 R N 2.218 122.685 120.500 -0.054 0.000 2.732 25 R HA 0.720 5.060 4.340 0.000 0.000 0.278 25 R C -0.969 175.261 176.300 -0.116 0.000 0.976 25 R CA -1.378 54.668 56.100 -0.091 0.000 0.963 25 R CB 0.915 31.161 30.300 -0.090 0.000 1.150 25 R HN 0.508 nan 8.270 nan 0.000 0.478 26 L N 2.817 123.931 121.223 -0.183 0.000 2.287 26 L HA 0.328 4.668 4.340 0.000 0.000 0.280 26 L C -1.193 175.508 176.870 -0.283 0.000 1.055 26 L CA -0.555 54.175 54.840 -0.184 0.000 0.863 26 L CB 1.359 43.311 42.059 -0.179 0.000 1.245 26 L HN 0.551 nan 8.230 nan 0.000 0.432 27 V N 5.208 125.018 119.914 -0.173 0.000 2.530 27 V HA 0.369 4.489 4.120 0.000 0.000 0.282 27 V C 0.109 176.150 176.094 -0.088 0.000 1.048 27 V CA -0.482 61.723 62.300 -0.157 0.000 0.997 27 V CB 1.335 33.121 31.823 -0.061 0.000 0.987 27 V HN 0.533 nan 8.190 nan 0.000 0.477 28 V N 5.047 124.905 119.914 -0.094 0.000 2.487 28 V HA 0.508 4.628 4.120 0.000 0.000 0.298 28 V C -0.680 175.538 176.094 0.206 0.000 1.028 28 V CA -0.386 61.945 62.300 0.053 0.000 0.860 28 V CB 1.492 33.342 31.823 0.045 0.000 0.991 28 V HN 0.992 nan 8.190 nan 0.000 0.427 29 H N 7.342 126.507 119.070 0.157 0.000 2.505 29 H HA 0.522 5.078 4.556 0.000 0.000 0.338 29 H C -0.832 174.505 175.328 0.015 0.000 1.057 29 H CA -0.698 55.491 56.048 0.236 0.000 1.202 29 H CB 1.658 31.594 29.762 0.290 0.000 1.466 29 H HN 0.711 nan 8.280 nan 0.000 0.499 30 R N 2.661 122.654 120.500 -0.845 0.000 2.720 30 R HA 0.409 4.749 4.340 0.000 0.000 0.272 30 R C -0.984 175.067 176.300 -0.414 0.000 0.991 30 R CA -0.341 55.297 56.100 -0.771 0.000 1.010 30 R CB 1.716 31.235 30.300 -1.302 0.000 1.141 30 R HN 0.786 nan 8.270 nan 0.000 0.494 31 T N 1.441 115.883 114.554 -0.187 0.000 2.957 31 T HA 0.291 4.641 4.350 0.000 0.000 0.336 31 T C -2.342 172.346 174.700 -0.020 0.000 1.462 31 T CA -1.201 60.903 62.100 0.005 0.000 1.073 31 T CB 1.606 70.597 68.868 0.205 0.000 1.319 31 T HN 0.343 nan 8.240 nan 0.000 0.485 32 P HA -0.091 nan 4.420 nan 0.000 0.219 32 P C 1.050 178.364 177.300 0.023 0.000 1.153 32 P CA 1.284 64.407 63.100 0.039 0.000 0.865 32 P CB 0.197 31.944 31.700 0.078 0.000 0.788 33 R N -4.093 116.434 120.500 0.045 0.000 2.344 33 R HA 0.235 4.575 4.340 0.000 0.000 0.209 33 R C 0.335 176.511 176.300 -0.205 0.000 0.886 33 R CA 0.343 56.436 56.100 -0.013 0.000 1.040 33 R CB 0.158 30.573 30.300 0.192 0.000 1.114 33 R HN 0.311 nan 8.270 nan 0.000 0.547 34 H N -1.576 117.348 119.070 -0.243 0.000 2.906 34 H HA 0.553 5.109 4.556 0.000 0.000 0.337 34 H C -0.855 174.162 175.328 -0.518 0.000 1.257 34 H CA -0.715 55.087 56.048 -0.410 0.000 1.192 34 H CB 1.617 31.082 29.762 -0.495 0.000 1.912 34 H HN -0.226 nan 8.280 nan 0.000 0.573 35 I N 1.628 121.869 120.570 -0.549 0.000 2.569 35 I HA 0.233 4.403 4.170 0.000 0.000 0.290 35 I C -1.266 174.527 176.117 -0.540 0.000 1.088 35 I CA -0.687 60.342 61.300 -0.452 0.000 1.047 35 I CB 1.159 38.994 38.000 -0.276 0.000 1.237 35 I HN 0.528 nan 8.210 nan 0.000 0.421 36 Y N 3.199 123.533 120.300 0.057 0.000 2.524 36 Y HA 0.816 5.366 4.550 0.000 0.000 0.344 36 Y C 0.180 176.116 175.900 0.059 0.000 1.012 36 Y CA -1.211 56.932 58.100 0.072 0.000 1.068 36 Y CB 2.321 40.843 38.460 0.102 0.000 1.249 36 Y HN 0.651 nan 8.280 nan 0.000 0.468 37 A N 2.646 125.595 122.820 0.214 0.000 2.485 37 A HA 0.620 4.940 4.320 0.000 0.000 0.285 37 A C -1.557 176.081 177.584 0.090 0.000 1.045 37 A CA -0.805 51.309 52.037 0.128 0.000 0.792 37 A CB 0.967 20.033 19.000 0.111 0.000 1.307 37 A HN 0.702 nan 8.150 nan 0.000 0.406 38 Q N 1.063 120.895 119.800 0.052 0.000 2.359 38 Q HA 0.718 5.058 4.340 0.000 0.000 0.274 38 Q C -1.505 174.492 176.000 -0.005 0.000 1.074 38 Q CA -1.084 54.733 55.803 0.023 0.000 0.810 38 Q CB 2.382 31.126 28.738 0.010 0.000 1.342 38 Q HN 0.369 nan 8.270 nan 0.000 0.427 39 V N 4.020 123.931 119.914 -0.006 0.000 2.288 39 V HA 0.308 4.428 4.120 0.000 0.000 0.266 39 V C 0.036 176.117 176.094 -0.022 0.000 1.048 39 V CA -0.384 61.903 62.300 -0.021 0.000 0.842 39 V CB -0.002 31.815 31.823 -0.011 0.000 1.064 39 V HN 0.679 nan 8.190 nan 0.000 0.472 40 I N 3.314 123.866 120.570 -0.031 0.000 2.662 40 I HA 0.521 4.691 4.170 0.000 0.000 0.291 40 I C 1.057 177.159 176.117 -0.025 0.000 1.046 40 I CA -0.014 61.269 61.300 -0.027 0.000 1.361 40 I CB 1.063 39.044 38.000 -0.032 0.000 1.429 40 I HN 0.592 nan 8.210 nan 0.000 0.558 41 A N 6.154 128.962 122.820 -0.019 0.000 2.280 41 A HA 0.378 4.698 4.320 0.000 0.000 0.268 41 A C -1.679 175.895 177.584 -0.016 0.000 1.111 41 A CA -1.088 50.940 52.037 -0.015 0.000 0.814 41 A CB -0.413 18.581 19.000 -0.011 0.000 1.093 41 A HN 0.568 nan 8.150 nan 0.000 0.498 42 P HA -0.209 nan 4.420 nan 0.000 0.215 42 P C 0.848 178.140 177.300 -0.013 0.000 1.157 42 P CA 2.028 65.120 63.100 -0.012 0.000 0.874 42 P CB -0.236 31.460 31.700 -0.007 0.000 0.790 43 N N -1.284 117.409 118.700 -0.012 0.000 2.443 43 N HA -0.072 4.668 4.740 0.000 0.000 0.184 43 N C 1.423 176.924 175.510 -0.015 0.000 1.037 43 N CA 1.437 54.479 53.050 -0.012 0.000 0.896 43 N CB -1.395 37.086 38.487 -0.011 0.000 0.959 43 N HN 0.208 nan 8.380 nan 0.000 0.442 44 G N -1.094 107.695 108.800 -0.018 0.000 2.189 44 G HA2 -0.409 3.551 3.960 0.000 0.000 0.267 44 G HA3 -0.409 3.551 3.960 0.000 0.000 0.267 44 G C 1.051 175.938 174.900 -0.022 0.000 0.975 44 G CA 0.937 46.024 45.100 -0.022 0.000 0.644 44 G HN 0.624 nan 8.290 nan 0.000 0.537 45 S N 0.567 116.255 115.700 -0.019 0.000 2.317 45 S HA 0.133 4.603 4.470 0.000 0.000 0.212 45 S C 1.173 175.760 174.600 -0.020 0.000 1.030 45 S CA 1.277 59.466 58.200 -0.019 0.000 0.970 45 S CB -0.202 62.989 63.200 -0.016 0.000 0.928 45 S HN 0.839 nan 8.310 nan 0.000 0.451 46 E N 1.194 121.384 120.200 -0.017 0.000 2.313 46 E HA 0.484 4.834 4.350 0.000 0.000 0.272 46 E C -1.102 175.488 176.600 -0.017 0.000 1.038 46 E CA -0.814 55.577 56.400 -0.016 0.000 0.863 46 E CB 1.272 30.965 29.700 -0.012 0.000 1.060 46 E HN 0.166 nan 8.360 nan 0.000 0.402 47 V N 4.037 123.941 119.914 -0.016 0.000 2.435 47 V HA 0.090 4.210 4.120 0.000 0.000 0.290 47 V C 1.023 177.112 176.094 -0.009 0.000 1.030 47 V CA -0.526 61.765 62.300 -0.015 0.000 0.881 47 V CB 1.061 32.873 31.823 -0.018 0.000 0.983 47 V HN 0.740 nan 8.190 nan 0.000 0.445 48 L N 4.740 125.960 121.223 -0.006 0.000 2.102 48 L HA 0.176 4.516 4.340 0.000 0.000 0.202 48 L C 0.569 177.442 176.870 0.005 0.000 1.076 48 L CA 0.913 55.753 54.840 -0.000 0.000 0.761 48 L CB 0.006 42.066 42.059 0.002 0.000 0.921 48 L HN 0.666 nan 8.230 nan 0.000 0.444 49 V N -4.037 115.881 119.914 0.007 0.000 3.147 49 V HA 0.926 5.046 4.120 0.000 0.000 0.306 49 V C -1.298 174.806 176.094 0.018 0.000 1.209 49 V CA -0.679 61.630 62.300 0.014 0.000 1.023 49 V CB 1.728 33.563 31.823 0.021 0.000 1.059 49 V HN -0.005 nan 8.190 nan 0.000 0.435 50 A N 1.522 124.358 122.820 0.026 0.000 2.500 50 A HA 0.980 5.300 4.320 0.000 0.000 0.291 50 A C -0.539 177.075 177.584 0.050 0.000 1.048 50 A CA 0.030 52.090 52.037 0.038 0.000 0.791 50 A CB 1.153 20.171 19.000 0.029 0.000 1.309 50 A HN 2.590 nan 8.150 nan 0.000 0.397 51 A N 1.941 124.799 122.820 0.063 0.000 2.335 51 A HA 0.893 5.213 4.320 0.000 0.000 0.304 51 A C 0.062 177.696 177.584 0.083 0.000 1.118 51 A CA 0.215 52.290 52.037 0.063 0.000 0.757 51 A CB 0.884 19.914 19.000 0.049 0.000 1.188 51 A HN 2.138 nan 8.150 nan 0.000 0.460 52 S N 0.433 116.192 115.700 0.098 0.000 2.740 52 S HA 0.655 5.125 4.470 0.000 0.000 0.300 52 S C 0.816 175.450 174.600 0.056 0.000 1.147 52 S CA 0.165 58.434 58.200 0.115 0.000 0.871 52 S CB 1.018 64.407 63.200 0.315 0.000 1.173 52 S HN 1.094 nan 8.310 nan 0.000 0.510 53 T N -2.373 112.177 114.554 -0.006 0.000 3.067 53 T HA 0.041 4.391 4.350 0.000 0.000 0.261 53 T C 1.333 176.113 174.700 0.134 0.000 1.110 53 T CA 0.718 62.795 62.100 -0.039 0.000 1.113 53 T CB -0.312 68.399 68.868 -0.261 0.000 0.917 53 T HN 0.484 nan 8.240 nan 0.000 0.499 54 V N 1.161 121.266 119.914 0.318 0.000 3.592 54 V HA 0.194 4.314 4.120 0.000 0.000 0.272 54 V C 0.398 176.590 176.094 0.163 0.000 1.228 54 V CA 0.250 62.733 62.300 0.305 0.000 1.173 54 V CB -0.863 31.084 31.823 0.207 0.000 0.873 54 V HN 0.497 nan 8.190 nan 0.000 0.476 55 E N 0.532 120.805 120.200 0.121 0.000 2.146 55 E HA 0.174 4.524 4.350 0.000 0.000 0.282 55 E C 0.899 177.532 176.600 0.055 0.000 0.989 55 E CA -0.336 56.110 56.400 0.076 0.000 0.799 55 E CB 1.277 31.015 29.700 0.063 0.000 1.088 55 E HN 0.138 nan 8.360 nan 0.000 0.397 56 K N 3.367 123.796 120.400 0.048 0.000 2.015 56 K HA -0.320 4.000 4.320 0.000 0.000 0.220 56 K C 1.681 178.296 176.600 0.025 0.000 1.055 56 K CA 1.915 58.224 56.287 0.036 0.000 0.951 56 K CB -0.308 32.211 32.500 0.030 0.000 0.725 56 K HN 0.609 nan 8.250 nan 0.000 0.449 57 A N 1.562 124.395 122.820 0.023 0.000 1.873 57 A HA -0.270 4.050 4.320 0.000 0.000 0.219 57 A C 2.341 179.932 177.584 0.011 0.000 1.269 57 A CA 2.573 54.620 52.037 0.016 0.000 0.671 57 A CB -1.061 17.950 19.000 0.017 0.000 0.842 57 A HN 0.459 nan 8.150 nan 0.000 0.460 58 I N -0.607 119.969 120.570 0.011 0.000 2.058 58 I HA -0.324 3.846 4.170 0.000 0.000 0.235 58 I C 3.023 179.134 176.117 -0.011 0.000 1.053 58 I CA 1.424 62.724 61.300 -0.000 0.000 1.313 58 I CB -0.644 37.356 38.000 -0.001 0.000 1.039 58 I HN 0.415 nan 8.210 nan 0.000 0.396 59 A N 0.228 123.042 122.820 -0.011 0.000 1.997 59 A HA -0.277 4.043 4.320 0.000 0.000 0.221 59 A C 2.193 179.771 177.584 -0.009 0.000 1.172 59 A CA 1.862 53.884 52.037 -0.024 0.000 0.645 59 A CB -0.622 18.374 19.000 -0.006 0.000 0.813 59 A HN 0.465 nan 8.150 nan 0.000 0.454 60 E N 0.262 120.464 120.200 0.003 0.000 2.065 60 E HA -0.204 4.146 4.350 0.000 0.000 0.201 60 E C 1.385 177.986 176.600 0.002 0.000 1.016 60 E CA 1.562 57.966 56.400 0.006 0.000 0.818 60 E CB -0.364 29.341 29.700 0.009 0.000 0.749 60 E HN 0.922 nan 8.360 nan 0.000 0.453 61 Q N 0.658 120.456 119.800 -0.003 0.000 2.297 61 Q HA 0.168 4.508 4.340 0.000 0.000 0.265 61 Q C 0.053 176.046 176.000 -0.011 0.000 0.904 61 Q CA -0.028 55.772 55.803 -0.005 0.000 0.969 61 Q CB 0.088 28.823 28.738 -0.005 0.000 1.115 61 Q HN 0.040 nan 8.270 nan 0.000 0.433 62 L N 1.467 122.683 121.223 -0.012 0.000 2.346 62 L HA 0.319 4.659 4.340 0.000 0.000 0.276 62 L C 1.098 177.970 176.870 0.003 0.000 1.006 62 L CA -0.136 54.691 54.840 -0.021 0.000 0.817 62 L CB 2.195 44.223 42.059 -0.052 0.000 1.272 62 L HN 0.163 nan 8.230 nan 0.000 0.421 63 K N 3.780 124.189 120.400 0.015 0.000 2.031 63 K HA -0.100 4.220 4.320 0.000 0.000 0.205 63 K C -0.802 175.871 176.600 0.122 0.000 1.049 63 K CA 1.226 57.541 56.287 0.047 0.000 0.939 63 K CB 0.300 32.825 32.500 0.042 0.000 0.717 63 K HN 0.491 nan 8.250 nan 0.000 0.438 64 Y N 0.653 120.910 120.300 -0.071 0.000 2.376 64 Y HA 0.122 4.672 4.550 0.000 0.000 0.321 64 Y C -1.386 174.434 175.900 -0.133 0.000 1.189 64 Y CA -1.422 56.624 58.100 -0.090 0.000 1.069 64 Y CB 0.770 39.188 38.460 -0.071 0.000 1.292 64 Y HN 0.144 nan 8.280 nan 0.000 0.430 65 T N 1.643 115.869 114.554 -0.547 0.000 2.928 65 T HA 0.454 4.804 4.350 0.000 0.000 0.305 65 T C 0.910 175.048 174.700 -0.937 0.000 1.035 65 T CA 0.480 62.161 62.100 -0.698 0.000 1.145 65 T CB 0.581 68.932 68.868 -0.862 0.000 0.963 65 T HN 2.037 nan 8.240 nan 0.000 0.545 66 G N 2.326 110.767 108.800 -0.598 0.000 2.368 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.290 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.290 66 G C 0.122 174.774 174.900 -0.413 0.000 1.098 66 G CA 0.086 44.901 45.100 -0.475 0.000 1.073 66 G HN 1.097 nan 8.290 nan 0.000 0.511 67 N N 0.232 118.762 118.700 -0.283 0.000 2.451 67 N HA 0.145 4.885 4.740 0.000 0.000 0.271 67 N C 1.229 176.683 175.510 -0.092 0.000 1.410 67 N CA 0.371 53.345 53.050 -0.126 0.000 0.884 67 N CB -0.175 38.287 38.487 -0.042 0.000 1.332 67 N HN 0.592 nan 8.380 nan 0.000 0.498 68 K N 0.073 120.402 120.400 -0.119 0.000 8.623 68 K HA -0.277 4.043 4.320 0.000 0.000 0.494 68 K C 0.331 176.872 176.600 -0.097 0.000 0.366 68 K CA 2.540 58.762 56.287 -0.108 0.000 1.954 68 K CB -1.459 30.986 32.500 -0.092 0.000 0.699 68 K HN 0.251 nan 8.250 nan 0.000 0.968 69 D N 0.057 120.410 120.400 -0.078 0.000 2.144 69 D HA -0.109 4.531 4.640 0.000 0.000 0.199 69 D C 1.759 178.014 176.300 -0.075 0.000 0.984 69 D CA 1.520 55.481 54.000 -0.065 0.000 0.834 69 D CB -0.139 40.634 40.800 -0.045 0.000 0.955 69 D HN 0.546 nan 8.370 nan 0.000 0.465 70 A N 1.401 124.160 122.820 -0.102 0.000 1.872 70 A HA 0.099 4.419 4.320 0.000 0.000 0.214 70 A C 1.946 179.455 177.584 -0.125 0.000 1.187 70 A CA 1.266 53.226 52.037 -0.128 0.000 0.614 70 A CB -0.384 18.495 19.000 -0.201 0.000 0.826 70 A HN 0.188 nan 8.150 nan 0.000 0.442 71 A N -1.117 121.621 122.820 -0.138 0.000 2.958 71 A HA 0.590 4.910 4.320 0.000 0.000 0.247 71 A C 0.950 178.482 177.584 -0.086 0.000 1.679 71 A CA 0.889 52.853 52.037 -0.121 0.000 1.345 71 A CB -1.014 17.899 19.000 -0.144 0.000 1.013 71 A HN 1.213 nan 8.150 nan 0.000 0.641 72 A N -0.796 121.984 122.820 -0.067 0.000 1.535 72 A HA 0.518 4.838 4.320 0.000 0.000 0.215 72 A C 1.911 179.478 177.584 -0.029 0.000 1.813 72 A CA 0.982 52.989 52.037 -0.050 0.000 1.373 72 A CB -0.973 17.991 19.000 -0.060 0.000 1.304 72 A HN 1.196 nan 8.150 nan 0.000 0.391 73 A N 0.299 123.098 122.820 -0.036 0.000 1.972 73 A HA 0.120 4.440 4.320 0.000 0.000 0.219 73 A C 2.050 179.627 177.584 -0.011 0.000 1.169 73 A CA 2.011 54.035 52.037 -0.023 0.000 0.635 73 A CB -0.834 18.148 19.000 -0.030 0.000 0.810 73 A HN 0.623 nan 8.150 nan 0.000 0.446 74 V N -0.026 119.877 119.914 -0.019 0.000 2.223 74 V HA -0.211 3.909 4.120 0.000 0.000 0.244 74 V C 2.901 179.012 176.094 0.029 0.000 1.045 74 V CA 2.111 64.410 62.300 -0.001 0.000 1.000 74 V CB -1.655 30.158 31.823 -0.018 0.000 0.635 74 V HN 0.576 nan 8.190 nan 0.000 0.445 75 G N -0.295 108.528 108.800 0.039 0.000 2.505 75 G HA2 -0.402 3.558 3.960 0.000 0.000 0.220 75 G HA3 -0.402 3.558 3.960 0.000 0.000 0.220 75 G C 1.629 176.573 174.900 0.073 0.000 1.145 75 G CA 1.514 46.661 45.100 0.079 0.000 0.761 75 G HN 0.546 nan 8.290 nan 0.000 0.571 76 K N 0.587 121.013 120.400 0.044 0.000 2.026 76 K HA 0.094 4.414 4.320 0.000 0.000 0.208 76 K C 2.796 179.420 176.600 0.040 0.000 1.048 76 K CA 1.428 57.738 56.287 0.039 0.000 0.929 76 K CB -0.421 32.090 32.500 0.018 0.000 0.713 76 K HN 0.191 nan 8.250 nan 0.000 0.439 77 A N 0.608 123.447 122.820 0.032 0.000 1.978 77 A HA -0.101 4.219 4.320 0.000 0.000 0.220 77 A C 2.206 179.816 177.584 0.042 0.000 1.170 77 A CA 1.662 53.718 52.037 0.031 0.000 0.636 77 A CB -0.600 18.415 19.000 0.025 0.000 0.810 77 A HN 0.198 nan 8.150 nan 0.000 0.448 78 V N -0.312 119.634 119.914 0.054 0.000 2.343 78 V HA -0.235 3.885 4.120 0.000 0.000 0.247 78 V C 3.019 179.153 176.094 0.067 0.000 1.051 78 V CA 1.947 64.285 62.300 0.063 0.000 1.036 78 V CB -1.253 30.619 31.823 0.083 0.000 0.654 78 V HN 0.618 nan 8.190 nan 0.000 0.451 79 A N -0.327 122.541 122.820 0.079 0.000 1.855 79 A HA -0.159 4.161 4.320 0.000 0.000 0.215 79 A C 2.174 179.793 177.584 0.059 0.000 1.191 79 A CA 1.459 53.547 52.037 0.084 0.000 0.613 79 A CB -0.476 18.582 19.000 0.097 0.000 0.829 79 A HN 0.516 nan 8.150 nan 0.000 0.442 80 E N 0.109 120.338 120.200 0.047 0.000 2.055 80 E HA -0.279 4.071 4.350 0.000 0.000 0.209 80 E C 2.126 178.746 176.600 0.034 0.000 1.036 80 E CA 1.801 58.222 56.400 0.035 0.000 0.849 80 E CB -0.483 29.233 29.700 0.028 0.000 0.767 80 E HN 0.477 nan 8.360 nan 0.000 0.461 81 R N 0.882 121.402 120.500 0.034 0.000 2.113 81 R HA -0.059 4.281 4.340 0.000 0.000 0.231 81 R C 1.303 177.622 176.300 0.032 0.000 1.129 81 R CA 1.393 57.511 56.100 0.030 0.000 0.915 81 R CB -0.901 29.417 30.300 0.030 0.000 0.837 81 R HN 0.181 nan 8.270 nan 0.000 0.430 82 A N 0.298 123.141 122.820 0.038 0.000 2.993 82 A HA 0.262 4.582 4.320 0.000 0.000 0.281 82 A C 0.286 177.897 177.584 0.045 0.000 1.847 82 A CA 0.347 52.407 52.037 0.039 0.000 1.470 82 A CB -0.322 18.704 19.000 0.044 0.000 1.028 82 A HN 0.363 nan 8.150 nan 0.000 0.604 83 L N -0.306 120.939 121.223 0.037 0.000 1.517 83 L HA 0.035 4.375 4.340 0.000 0.000 0.157 83 L C 1.533 178.420 176.870 0.028 0.000 1.307 83 L CA 1.322 56.184 54.840 0.036 0.000 1.278 83 L CB -0.741 41.342 42.059 0.040 0.000 2.582 83 L HN 0.593 nan 8.230 nan 0.000 0.484 84 E N -0.044 120.171 120.200 0.025 0.000 2.152 84 E HA -0.152 4.198 4.350 0.000 0.000 0.192 84 E C 1.413 178.024 176.600 0.018 0.000 0.983 84 E CA 0.820 57.232 56.400 0.020 0.000 0.818 84 E CB 0.312 30.023 29.700 0.018 0.000 0.758 84 E HN 0.141 nan 8.360 nan 0.000 0.467 85 K N -0.915 119.497 120.400 0.020 0.000 2.296 85 K HA -0.033 4.287 4.320 0.000 0.000 0.200 85 K C 1.335 177.945 176.600 0.018 0.000 1.048 85 K CA 1.007 57.304 56.287 0.017 0.000 0.966 85 K CB 0.657 33.168 32.500 0.018 0.000 0.754 85 K HN 0.356 nan 8.250 nan 0.000 0.466 86 G N 0.705 109.518 108.800 0.021 0.000 2.339 86 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 86 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 86 G C 0.209 175.125 174.900 0.027 0.000 1.015 86 G CA -0.116 44.997 45.100 0.022 0.000 0.635 86 G HN 0.141 nan 8.290 nan 0.000 0.499 87 I N 2.613 123.200 120.570 0.027 0.000 3.051 87 I HA 0.174 4.344 4.170 0.000 0.000 0.290 87 I C 0.721 176.865 176.117 0.045 0.000 1.166 87 I CA 0.866 62.184 61.300 0.031 0.000 1.479 87 I CB -0.518 37.497 38.000 0.025 0.000 1.505 87 I HN 0.371 nan 8.210 nan 0.000 0.654 88 K N 5.547 125.976 120.400 0.049 0.000 2.259 88 K HA 0.334 4.654 4.320 0.000 0.000 0.252 88 K C -0.712 175.935 176.600 0.078 0.000 0.936 88 K CA -0.576 55.752 56.287 0.067 0.000 0.810 88 K CB 1.399 33.932 32.500 0.056 0.000 1.143 88 K HN 0.495 nan 8.250 nan 0.000 0.427 89 D N 1.307 121.779 120.400 0.119 0.000 5.148 89 D HA -0.167 4.473 4.640 0.000 0.000 0.234 89 D C -1.010 175.355 176.300 0.108 0.000 1.348 89 D CA 1.144 55.227 54.000 0.138 0.000 1.228 89 D CB -0.227 40.630 40.800 0.095 0.000 0.664 89 D HN 0.422 nan 8.370 nan 0.000 0.328 90 V N -0.264 119.724 119.914 0.124 0.000 3.089 90 V HA 0.928 5.048 4.120 0.000 0.000 0.312 90 V C -0.213 175.881 176.094 0.000 0.000 1.433 90 V CA -0.351 61.963 62.300 0.022 0.000 1.025 90 V CB 2.079 33.870 31.823 -0.053 0.000 1.077 90 V HN 0.509 nan 8.190 nan 0.000 0.478 91 S N 0.553 116.205 115.700 -0.079 0.000 2.561 91 S HA 0.683 5.153 4.470 0.000 0.000 0.303 91 S C -1.100 173.416 174.600 -0.140 0.000 1.110 91 S CA -0.151 58.018 58.200 -0.052 0.000 1.034 91 S CB 1.183 64.380 63.200 -0.005 0.000 1.010 91 S HN 0.734 nan 8.310 nan 0.000 0.482 92 F N 3.366 123.147 119.950 -0.281 0.000 2.427 92 F HA 0.347 4.874 4.527 0.000 0.000 0.352 92 F C 0.224 175.999 175.800 -0.042 0.000 1.100 92 F CA -0.469 57.393 58.000 -0.231 0.000 1.191 92 F CB 0.594 39.530 39.000 -0.107 0.000 1.128 92 F HN 0.435 nan 8.300 nan 0.000 0.533 93 D N 6.061 126.068 120.400 -0.655 0.000 2.462 93 D HA 0.152 4.792 4.640 0.000 0.000 0.249 93 D C 1.198 177.194 176.300 -0.506 0.000 1.117 93 D CA -0.536 53.233 54.000 -0.385 0.000 0.900 93 D CB 0.544 41.199 40.800 -0.243 0.000 1.039 93 D HN 0.714 nan 8.370 nan 0.000 0.516 94 R N 1.699 122.084 120.500 -0.192 0.000 2.139 94 R HA -0.099 4.241 4.340 0.000 0.000 0.243 94 R C 0.079 176.456 176.300 0.130 0.000 1.145 94 R CA 0.801 56.980 56.100 0.132 0.000 0.976 94 R CB -0.612 29.948 30.300 0.434 0.000 0.866 94 R HN 0.237 nan 8.270 nan 0.000 0.449 95 S N 0.477 116.183 115.700 0.009 0.000 3.530 95 S HA -0.075 4.395 4.470 0.000 0.000 0.472 95 S C 0.951 175.409 174.600 -0.238 0.000 0.818 95 S CA 0.738 58.908 58.200 -0.049 0.000 1.367 95 S CB -1.504 61.707 63.200 0.018 0.000 0.912 95 S HN 1.016 nan 8.310 nan 0.000 0.672 96 G N 1.257 109.926 108.800 -0.218 0.000 2.779 96 G HA2 -0.368 3.592 3.960 0.000 0.000 0.230 96 G HA3 -0.368 3.592 3.960 0.000 0.000 0.230 96 G C 0.091 174.810 174.900 -0.303 0.000 1.243 96 G CA 0.512 45.402 45.100 -0.350 0.000 0.769 96 G HN 0.879 nan 8.290 nan 0.000 0.516 97 F N 2.296 122.269 119.950 0.039 0.000 2.518 97 F HA 0.434 4.961 4.527 0.000 0.000 0.359 97 F C 1.125 176.994 175.800 0.116 0.000 1.118 97 F CA 0.273 58.309 58.000 0.059 0.000 1.287 97 F CB 0.620 39.650 39.000 0.049 0.000 1.132 97 F HN 0.283 nan 8.300 nan 0.000 0.587 98 Q N 3.597 123.565 119.800 0.280 0.000 2.325 98 Q HA 0.002 4.342 4.340 0.000 0.000 0.256 98 Q C -0.811 175.383 176.000 0.323 0.000 1.142 98 Q CA -0.543 55.403 55.803 0.239 0.000 0.902 98 Q CB -0.038 28.780 28.738 0.133 0.000 1.350 98 Q HN 0.664 nan 8.270 nan 0.000 0.449 99 Y N 6.306 126.738 120.300 0.221 0.000 2.857 99 Y HA -0.197 4.353 4.550 0.000 0.000 0.381 99 Y C 0.331 176.359 175.900 0.213 0.000 1.369 99 Y CA 1.760 59.988 58.100 0.213 0.000 1.801 99 Y CB -0.137 38.435 38.460 0.187 0.000 1.271 99 Y HN 0.785 nan 8.280 nan 0.000 0.493 100 H N 1.896 120.923 119.070 -0.072 0.000 1.975 100 H HA 0.105 4.661 4.556 0.000 0.000 0.133 100 H C 0.851 176.115 175.328 -0.107 0.000 0.926 100 H CA 0.834 56.851 56.048 -0.052 0.000 0.597 100 H CB -0.164 29.625 29.762 0.045 0.000 0.530 100 H HN 0.657 nan 8.280 nan 0.000 0.320 101 G N 1.570 110.166 108.800 -0.340 0.000 2.968 101 G HA2 0.160 4.120 3.960 0.000 0.000 0.206 101 G HA3 0.160 4.120 3.960 0.000 0.000 0.206 101 G C 1.053 175.807 174.900 -0.242 0.000 2.051 101 G CA -0.146 44.715 45.100 -0.399 0.000 0.773 101 G HN 0.185 nan 8.290 nan 0.000 0.741 102 R N 0.182 120.590 120.500 -0.153 0.000 2.285 102 R HA 0.006 4.346 4.340 0.000 0.000 0.213 102 R C 2.118 178.336 176.300 -0.137 0.000 1.068 102 R CA 0.709 56.721 56.100 -0.146 0.000 1.004 102 R CB -0.245 29.969 30.300 -0.143 0.000 0.873 102 R HN 0.270 nan 8.270 nan 0.000 0.467 103 V N 0.225 120.061 119.914 -0.130 0.000 2.825 103 V HA -0.091 4.029 4.120 0.000 0.000 0.246 103 V C 2.022 177.927 176.094 -0.315 0.000 1.068 103 V CA 0.879 63.139 62.300 -0.066 0.000 1.088 103 V CB -0.319 31.556 31.823 0.086 0.000 0.733 103 V HN 0.218 nan 8.190 nan 0.000 0.468 104 Q N 0.169 119.663 119.800 -0.512 0.000 2.431 104 Q HA 0.303 4.643 4.340 0.000 0.000 0.210 104 Q C 0.417 176.138 176.000 -0.464 0.000 0.958 104 Q CA 0.343 55.625 55.803 -0.867 0.000 0.957 104 Q CB 0.097 28.424 28.738 -0.683 0.000 1.007 104 Q HN 0.702 nan 8.270 nan 0.000 0.511 105 A N -0.519 122.119 122.820 -0.304 0.000 2.485 105 A HA 0.536 4.856 4.320 0.000 0.000 0.292 105 A C 0.277 177.793 177.584 -0.113 0.000 1.147 105 A CA -0.097 51.831 52.037 -0.181 0.000 0.750 105 A CB 0.790 19.699 19.000 -0.152 0.000 1.331 105 A HN 0.703 nan 8.150 nan 0.000 0.419 106 L N -2.211 118.979 121.223 -0.055 0.000 5.259 106 L HA -0.297 4.043 4.340 0.000 0.000 0.412 106 L C 1.282 178.198 176.870 0.078 0.000 0.876 106 L CA 3.457 58.307 54.840 0.016 0.000 1.762 106 L CB -1.871 40.205 42.059 0.028 0.000 1.441 106 L HN 1.701 nan 8.230 nan 0.000 0.615 107 A N 0.268 123.078 122.820 -0.017 0.000 1.887 107 A HA 0.121 4.441 4.320 0.000 0.000 0.210 107 A C 1.753 179.355 177.584 0.029 0.000 1.221 107 A CA 0.995 52.990 52.037 -0.070 0.000 0.635 107 A CB -0.633 17.992 19.000 -0.626 0.000 0.881 107 A HN 0.817 nan 8.150 nan 0.000 0.456 108 D N 0.148 120.493 120.400 -0.092 0.000 2.323 108 D HA 0.205 4.845 4.640 0.000 0.000 0.209 108 D C 1.432 177.692 176.300 -0.066 0.000 0.973 108 D CA 0.998 54.935 54.000 -0.105 0.000 0.874 108 D CB -0.334 40.402 40.800 -0.107 0.000 0.930 108 D HN 0.318 nan 8.370 nan 0.000 0.521 109 A N 0.124 122.921 122.820 -0.038 0.000 2.206 109 A HA 0.481 4.801 4.320 0.000 0.000 0.211 109 A C 2.090 179.688 177.584 0.022 0.000 1.158 109 A CA 0.982 53.007 52.037 -0.019 0.000 0.761 109 A CB -0.192 18.793 19.000 -0.025 0.000 0.801 109 A HN 0.330 nan 8.150 nan 0.000 0.473 110 A N -0.923 121.939 122.820 0.069 0.000 2.192 110 A HA 0.204 4.524 4.320 0.000 0.000 0.208 110 A C 2.056 179.722 177.584 0.136 0.000 1.220 110 A CA 0.610 52.732 52.037 0.142 0.000 0.900 110 A CB -0.233 18.917 19.000 0.250 0.000 0.937 110 A HN 0.384 nan 8.150 nan 0.000 0.487 111 R N 0.630 121.137 120.500 0.011 0.000 2.064 111 R HA -0.131 4.209 4.340 0.000 0.000 0.228 111 R C 1.938 178.176 176.300 -0.104 0.000 1.144 111 R CA 1.887 57.864 56.100 -0.205 0.000 0.932 111 R CB -0.433 29.626 30.300 -0.402 0.000 0.833 111 R HN 0.586 nan 8.270 nan 0.000 0.429 112 E N -0.113 120.039 120.200 -0.080 0.000 2.204 112 E HA -0.149 4.201 4.350 0.000 0.000 0.195 112 E C 1.610 178.198 176.600 -0.020 0.000 0.990 112 E CA 0.971 57.340 56.400 -0.052 0.000 0.821 112 E CB -0.067 29.605 29.700 -0.047 0.000 0.750 112 E HN 0.509 nan 8.360 nan 0.000 0.477 113 A N -0.155 122.666 122.820 0.001 0.000 2.125 113 A HA 0.007 4.327 4.320 0.000 0.000 0.219 113 A C 1.847 179.449 177.584 0.029 0.000 1.156 113 A CA 1.677 53.726 52.037 0.021 0.000 0.671 113 A CB -0.298 18.727 19.000 0.043 0.000 0.794 113 A HN 0.523 nan 8.150 nan 0.000 0.459 114 G N -2.483 106.334 108.800 0.029 0.000 3.134 114 G HA2 -0.056 3.904 3.960 0.000 0.000 0.195 114 G HA3 -0.056 3.904 3.960 0.000 0.000 0.195 114 G C -0.057 174.882 174.900 0.064 0.000 1.054 114 G CA -0.157 44.965 45.100 0.036 0.000 0.828 114 G HN 0.296 nan 8.290 nan 0.000 0.462 115 L N 1.664 122.961 121.223 0.124 0.000 2.559 115 L HA 0.448 4.788 4.340 0.000 0.000 0.282 115 L C 0.632 177.623 176.870 0.203 0.000 1.232 115 L CA 0.758 55.737 54.840 0.232 0.000 0.885 115 L CB 0.923 43.235 42.059 0.422 0.000 1.131 115 L HN 0.414 nan 8.230 nan 0.000 0.498 116 Q N 3.812 123.757 119.800 0.241 0.000 2.314 116 Q HA 0.683 5.023 4.340 0.000 0.000 0.259 116 Q C -1.094 175.108 176.000 0.336 0.000 0.951 116 Q CA -0.063 55.831 55.803 0.151 0.000 0.909 116 Q CB 0.950 29.748 28.738 0.100 0.000 1.236 116 Q HN 0.414 nan 8.270 nan 0.000 0.444 117 F N 0.000 119.970 119.950 0.033 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.024 58.000 0.040 0.000 1.383 117 F CB 0.000 39.047 39.000 0.079 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574