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 2i2v_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 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.005 54.000 0.009 0.000 0.868 2 D CB 0.000 40.807 40.800 0.011 0.000 0.688 3 K N 2.369 122.778 120.400 0.015 0.000 2.113 3 K HA -0.184 4.136 4.320 0.000 0.000 0.208 3 K C 1.458 178.064 176.600 0.010 0.000 1.047 3 K CA 1.161 57.458 56.287 0.016 0.000 0.928 3 K CB -0.156 32.362 32.500 0.031 0.000 0.716 3 K HN 0.244 nan 8.250 nan 0.000 0.446 4 K N 1.206 121.618 120.400 0.020 0.000 2.103 4 K HA 0.052 4.372 4.320 0.000 0.000 0.204 4 K C 2.220 178.815 176.600 -0.009 0.000 1.052 4 K CA 1.089 57.387 56.287 0.018 0.000 0.945 4 K CB -0.138 32.391 32.500 0.048 0.000 0.722 4 K HN 0.054 nan 8.250 nan 0.000 0.443 5 S N 0.417 116.114 115.700 -0.005 0.000 2.354 5 S HA -0.202 4.268 4.470 0.000 0.000 0.219 5 S C 2.052 176.635 174.600 -0.028 0.000 1.035 5 S CA 1.421 59.613 58.200 -0.013 0.000 1.037 5 S CB -0.705 62.491 63.200 -0.007 0.000 0.956 5 S HN 0.487 nan 8.310 nan 0.000 0.428 6 A N 1.866 124.670 122.820 -0.026 0.000 1.948 6 A HA -0.236 4.084 4.320 0.000 0.000 0.220 6 A C 2.074 179.622 177.584 -0.060 0.000 1.177 6 A CA 2.070 54.086 52.037 -0.034 0.000 0.636 6 A CB -0.708 18.277 19.000 -0.025 0.000 0.815 6 A HN 0.488 nan 8.150 nan 0.000 0.449 7 R N -0.193 120.258 120.500 -0.082 0.000 2.082 7 R HA -0.146 4.194 4.340 0.000 0.000 0.234 7 R C 2.028 178.230 176.300 -0.164 0.000 1.136 7 R CA 2.049 58.054 56.100 -0.158 0.000 0.935 7 R CB -0.485 29.689 30.300 -0.211 0.000 0.842 7 R HN 0.533 nan 8.270 nan 0.000 0.430 8 I N 0.994 121.494 120.570 -0.118 0.000 2.069 8 I HA -0.360 3.810 4.170 0.000 0.000 0.237 8 I C 2.676 178.749 176.117 -0.073 0.000 1.053 8 I CA 2.069 63.316 61.300 -0.090 0.000 1.311 8 I CB -0.491 37.480 38.000 -0.048 0.000 1.030 8 I HN 0.334 nan 8.210 nan 0.000 0.398 9 R N 1.494 121.961 120.500 -0.055 0.000 2.159 9 R HA -0.189 4.151 4.340 0.000 0.000 0.237 9 R C 2.156 178.429 176.300 -0.046 0.000 1.131 9 R CA 1.476 57.551 56.100 -0.042 0.000 0.982 9 R CB -0.754 29.528 30.300 -0.031 0.000 0.868 9 R HN 0.256 nan 8.270 nan 0.000 0.453 10 R N -0.111 120.353 120.500 -0.061 0.000 2.328 10 R HA 0.059 4.399 4.340 0.000 0.000 0.207 10 R C 0.376 176.641 176.300 -0.058 0.000 1.056 10 R CA 1.097 57.162 56.100 -0.058 0.000 1.016 10 R CB 0.078 30.335 30.300 -0.071 0.000 0.872 10 R HN 0.460 nan 8.270 nan 0.000 0.471 11 A N -1.535 121.244 122.820 -0.067 0.000 2.653 11 A HA 0.150 4.470 4.320 0.000 0.000 0.248 11 A C 1.200 178.757 177.584 -0.045 0.000 1.211 11 A CA -0.310 51.693 52.037 -0.058 0.000 0.991 11 A CB 0.402 19.351 19.000 -0.086 0.000 1.252 11 A HN 0.198 nan 8.150 nan 0.000 0.593 12 T N 0.027 114.556 114.554 -0.041 0.000 2.803 12 T HA -0.161 4.189 4.350 0.000 0.000 0.269 12 T C 1.949 176.634 174.700 -0.024 0.000 1.052 12 T CA 1.735 63.816 62.100 -0.032 0.000 1.136 12 T CB -0.208 68.643 68.868 -0.028 0.000 0.864 12 T HN 0.578 nan 8.240 nan 0.000 0.467 13 R N 1.034 121.521 120.500 -0.021 0.000 2.092 13 R HA -0.048 4.292 4.340 0.000 0.000 0.226 13 R C 2.736 179.028 176.300 -0.014 0.000 1.140 13 R CA 1.592 57.683 56.100 -0.015 0.000 0.910 13 R CB -0.682 29.611 30.300 -0.012 0.000 0.822 13 R HN 0.318 nan 8.270 nan 0.000 0.433 14 A N 1.283 124.096 122.820 -0.012 0.000 1.958 14 A HA -0.167 4.153 4.320 0.000 0.000 0.221 14 A C 1.611 179.185 177.584 -0.017 0.000 1.178 14 A CA 1.419 53.451 52.037 -0.009 0.000 0.642 14 A CB -0.566 18.432 19.000 -0.003 0.000 0.816 14 A HN 0.347 nan 8.150 nan 0.000 0.453 15 R N -1.287 119.199 120.500 -0.024 0.000 4.739 15 R HA 0.160 4.500 4.340 0.000 0.000 0.203 15 R C 0.838 177.124 176.300 -0.023 0.000 2.125 15 R CA 0.492 56.575 56.100 -0.029 0.000 1.743 15 R CB -0.127 30.152 30.300 -0.034 0.000 1.271 15 R HN 0.458 nan 8.270 nan 0.000 0.746 16 R N -1.057 119.432 120.500 -0.018 0.000 2.760 16 R HA 0.018 4.358 4.340 0.000 0.000 0.065 16 R C 1.420 177.714 176.300 -0.011 0.000 0.816 16 R CA 0.098 56.190 56.100 -0.015 0.000 2.689 16 R CB -0.296 29.996 30.300 -0.014 0.000 1.401 16 R HN -0.148 nan 8.270 nan 0.000 0.503 17 K N 0.866 121.260 120.400 -0.009 0.000 2.097 17 K HA 0.041 4.361 4.320 0.000 0.000 0.205 17 K C 1.502 178.100 176.600 -0.004 0.000 1.050 17 K CA 1.315 57.599 56.287 -0.005 0.000 0.938 17 K CB -0.089 32.409 32.500 -0.002 0.000 0.718 17 K HN 0.159 nan 8.250 nan 0.000 0.442 18 L N 1.579 122.797 121.223 -0.008 0.000 2.083 18 L HA -0.128 4.212 4.340 0.000 0.000 0.209 18 L C 2.732 179.596 176.870 -0.010 0.000 1.083 18 L CA 1.504 56.339 54.840 -0.009 0.000 0.752 18 L CB -0.619 41.429 42.059 -0.018 0.000 0.899 18 L HN 0.303 nan 8.230 nan 0.000 0.433 19 Q N 0.008 119.800 119.800 -0.013 0.000 2.050 19 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 19 Q C 2.149 178.144 176.000 -0.008 0.000 0.980 19 Q CA 1.993 57.789 55.803 -0.012 0.000 0.840 19 Q CB -0.142 28.588 28.738 -0.014 0.000 0.898 19 Q HN 0.648 nan 8.270 nan 0.000 0.424 20 E N 0.234 120.430 120.200 -0.006 0.000 2.086 20 E HA -0.230 4.120 4.350 0.000 0.000 0.200 20 E C 2.132 178.731 176.600 -0.002 0.000 1.012 20 E CA 1.578 57.976 56.400 -0.004 0.000 0.812 20 E CB -0.259 29.439 29.700 -0.003 0.000 0.743 20 E HN 0.481 nan 8.360 nan 0.000 0.453 21 L N -0.330 120.893 121.223 -0.001 0.000 2.093 21 L HA 0.026 4.366 4.340 0.000 0.000 0.208 21 L C 1.504 178.375 176.870 0.001 0.000 1.085 21 L CA 0.634 55.476 54.840 0.002 0.000 0.755 21 L CB -0.566 41.497 42.059 0.005 0.000 0.904 21 L HN 0.454 nan 8.230 nan 0.000 0.435 22 G N 0.693 109.492 108.800 -0.002 0.000 2.368 22 G HA2 -0.037 3.923 3.960 0.000 0.000 0.290 22 G HA3 -0.037 3.923 3.960 0.000 0.000 0.290 22 G C -0.140 174.759 174.900 -0.001 0.000 1.098 22 G CA 0.053 45.152 45.100 -0.003 0.000 1.073 22 G HN 0.590 nan 8.290 nan 0.000 0.511 23 A N 0.589 123.407 122.820 -0.003 0.000 2.393 23 A HA 0.964 5.284 4.320 0.000 0.000 0.306 23 A C 0.531 178.108 177.584 -0.011 0.000 1.050 23 A CA 0.312 52.348 52.037 -0.001 0.000 0.724 23 A CB 1.004 20.007 19.000 0.006 0.000 1.248 23 A HN 1.971 nan 8.150 nan 0.000 0.424 24 T N 0.501 115.049 114.554 -0.010 0.000 2.822 24 T HA 0.350 4.700 4.350 0.000 0.000 0.288 24 T C 0.237 174.914 174.700 -0.038 0.000 0.991 24 T CA 0.077 62.165 62.100 -0.020 0.000 1.176 24 T CB -0.395 68.466 68.868 -0.011 0.000 0.951 24 T HN 0.890 nan 8.240 nan 0.000 0.526 25 R N 2.239 122.706 120.500 -0.055 0.000 2.732 25 R HA 0.721 5.061 4.340 0.000 0.000 0.278 25 R C -0.959 175.270 176.300 -0.119 0.000 0.976 25 R CA -1.378 54.666 56.100 -0.092 0.000 0.963 25 R CB 0.912 31.157 30.300 -0.091 0.000 1.150 25 R HN 0.507 nan 8.270 nan 0.000 0.478 26 L N 2.823 123.934 121.223 -0.186 0.000 2.287 26 L HA 0.329 4.669 4.340 0.000 0.000 0.280 26 L C -1.189 175.507 176.870 -0.290 0.000 1.055 26 L CA -0.552 54.174 54.840 -0.190 0.000 0.863 26 L CB 1.366 43.313 42.059 -0.187 0.000 1.245 26 L HN 0.553 nan 8.230 nan 0.000 0.432 27 V N 5.225 125.034 119.914 -0.176 0.000 2.530 27 V HA 0.381 4.501 4.120 0.000 0.000 0.282 27 V C 0.088 176.128 176.094 -0.090 0.000 1.048 27 V CA -0.492 61.713 62.300 -0.159 0.000 0.997 27 V CB 1.358 33.144 31.823 -0.062 0.000 0.987 27 V HN 0.535 nan 8.190 nan 0.000 0.477 28 V N 4.984 124.843 119.914 -0.092 0.000 2.487 28 V HA 0.508 4.628 4.120 0.000 0.000 0.298 28 V C -0.700 175.525 176.094 0.217 0.000 1.028 28 V CA -0.386 61.948 62.300 0.058 0.000 0.860 28 V CB 1.499 33.352 31.823 0.049 0.000 0.991 28 V HN 0.992 nan 8.190 nan 0.000 0.427 29 H N 7.330 126.501 119.070 0.169 0.000 2.505 29 H HA 0.522 5.078 4.556 0.000 0.000 0.338 29 H C -0.833 174.515 175.328 0.034 0.000 1.057 29 H CA -0.697 55.502 56.048 0.252 0.000 1.202 29 H CB 1.653 31.591 29.762 0.293 0.000 1.466 29 H HN 0.708 nan 8.280 nan 0.000 0.499 30 R N 2.674 122.688 120.500 -0.810 0.000 2.720 30 R HA 0.404 4.744 4.340 0.000 0.000 0.272 30 R C -0.983 175.070 176.300 -0.410 0.000 0.991 30 R CA -0.342 55.301 56.100 -0.761 0.000 1.010 30 R CB 1.705 31.216 30.300 -1.314 0.000 1.141 30 R HN 0.787 nan 8.270 nan 0.000 0.494 31 T N 1.544 115.987 114.554 -0.184 0.000 2.957 31 T HA 0.294 4.644 4.350 0.000 0.000 0.336 31 T C -2.336 172.352 174.700 -0.020 0.000 1.462 31 T CA -1.218 60.886 62.100 0.006 0.000 1.073 31 T CB 1.618 70.612 68.868 0.209 0.000 1.319 31 T HN 0.341 nan 8.240 nan 0.000 0.485 32 P HA -0.090 nan 4.420 nan 0.000 0.219 32 P C 1.047 178.361 177.300 0.023 0.000 1.153 32 P CA 1.271 64.394 63.100 0.037 0.000 0.865 32 P CB 0.198 31.944 31.700 0.076 0.000 0.788 33 R N -4.076 116.452 120.500 0.047 0.000 2.344 33 R HA 0.235 4.575 4.340 0.000 0.000 0.209 33 R C 0.314 176.498 176.300 -0.194 0.000 0.886 33 R CA 0.340 56.437 56.100 -0.005 0.000 1.040 33 R CB 0.161 30.581 30.300 0.200 0.000 1.114 33 R HN 0.310 nan 8.270 nan 0.000 0.547 34 H N -1.590 117.336 119.070 -0.240 0.000 2.908 34 H HA 0.552 5.108 4.556 0.000 0.000 0.350 34 H C -0.873 174.147 175.328 -0.513 0.000 1.217 34 H CA -0.719 55.084 56.048 -0.408 0.000 1.168 34 H CB 1.626 31.090 29.762 -0.496 0.000 1.891 34 H HN -0.227 nan 8.280 nan 0.000 0.566 35 I N 1.683 121.927 120.570 -0.543 0.000 2.569 35 I HA 0.232 4.402 4.170 0.000 0.000 0.290 35 I C -1.253 174.546 176.117 -0.529 0.000 1.088 35 I CA -0.683 60.351 61.300 -0.444 0.000 1.047 35 I CB 1.128 38.965 38.000 -0.272 0.000 1.237 35 I HN 0.528 nan 8.210 nan 0.000 0.421 36 Y N 3.236 123.572 120.300 0.060 0.000 2.524 36 Y HA 0.819 5.369 4.550 0.000 0.000 0.344 36 Y C 0.195 176.132 175.900 0.061 0.000 1.012 36 Y CA -1.208 56.937 58.100 0.074 0.000 1.068 36 Y CB 2.308 40.830 38.460 0.103 0.000 1.249 36 Y HN 0.651 nan 8.280 nan 0.000 0.468 37 A N 2.570 125.520 122.820 0.217 0.000 2.485 37 A HA 0.616 4.936 4.320 0.000 0.000 0.285 37 A C -1.572 176.066 177.584 0.090 0.000 1.045 37 A CA -0.810 51.304 52.037 0.128 0.000 0.792 37 A CB 0.966 20.032 19.000 0.111 0.000 1.307 37 A HN 0.701 nan 8.150 nan 0.000 0.406 38 Q N 1.072 120.903 119.800 0.051 0.000 2.359 38 Q HA 0.715 5.055 4.340 0.000 0.000 0.274 38 Q C -1.506 174.490 176.000 -0.006 0.000 1.074 38 Q CA -1.081 54.735 55.803 0.023 0.000 0.810 38 Q CB 2.378 31.122 28.738 0.010 0.000 1.342 38 Q HN 0.373 nan 8.270 nan 0.000 0.427 39 V N 4.065 123.975 119.914 -0.007 0.000 2.288 39 V HA 0.303 4.423 4.120 0.000 0.000 0.266 39 V C 0.057 176.138 176.094 -0.023 0.000 1.048 39 V CA -0.379 61.907 62.300 -0.023 0.000 0.842 39 V CB -0.035 31.781 31.823 -0.012 0.000 1.064 39 V HN 0.680 nan 8.190 nan 0.000 0.472 40 I N 3.283 123.833 120.570 -0.032 0.000 2.662 40 I HA 0.513 4.683 4.170 0.000 0.000 0.291 40 I C 1.059 177.161 176.117 -0.026 0.000 1.046 40 I CA -0.012 61.271 61.300 -0.028 0.000 1.361 40 I CB 1.035 39.015 38.000 -0.033 0.000 1.429 40 I HN 0.588 nan 8.210 nan 0.000 0.558 41 A N 6.110 128.918 122.820 -0.020 0.000 2.280 41 A HA 0.382 4.702 4.320 0.000 0.000 0.268 41 A C -1.683 175.891 177.584 -0.017 0.000 1.111 41 A CA -1.106 50.922 52.037 -0.015 0.000 0.814 41 A CB -0.400 18.593 19.000 -0.011 0.000 1.093 41 A HN 0.565 nan 8.150 nan 0.000 0.498 42 P HA -0.208 nan 4.420 nan 0.000 0.215 42 P C 0.838 178.130 177.300 -0.013 0.000 1.157 42 P CA 2.024 65.117 63.100 -0.012 0.000 0.874 42 P CB -0.236 31.460 31.700 -0.008 0.000 0.790 43 N N -1.274 117.418 118.700 -0.012 0.000 2.443 43 N HA -0.068 4.672 4.740 0.000 0.000 0.184 43 N C 1.418 176.918 175.510 -0.016 0.000 1.037 43 N CA 1.402 54.445 53.050 -0.012 0.000 0.896 43 N CB -1.403 37.077 38.487 -0.011 0.000 0.959 43 N HN 0.203 nan 8.380 nan 0.000 0.442 44 G N -1.075 107.714 108.800 -0.018 0.000 2.196 44 G HA2 -0.412 3.548 3.960 0.000 0.000 0.268 44 G HA3 -0.412 3.548 3.960 0.000 0.000 0.268 44 G C 1.055 175.941 174.900 -0.022 0.000 0.975 44 G CA 0.953 46.039 45.100 -0.022 0.000 0.648 44 G HN 0.623 nan 8.290 nan 0.000 0.538 45 S N 0.548 116.236 115.700 -0.019 0.000 2.317 45 S HA 0.131 4.601 4.470 0.000 0.000 0.212 45 S C 1.179 175.767 174.600 -0.020 0.000 1.030 45 S CA 1.269 59.457 58.200 -0.019 0.000 0.970 45 S CB -0.199 62.991 63.200 -0.016 0.000 0.928 45 S HN 0.839 nan 8.310 nan 0.000 0.451 46 E N 1.192 121.382 120.200 -0.017 0.000 2.313 46 E HA 0.484 4.834 4.350 0.000 0.000 0.272 46 E C -1.099 175.491 176.600 -0.017 0.000 1.038 46 E CA -0.819 55.572 56.400 -0.016 0.000 0.863 46 E CB 1.275 30.968 29.700 -0.012 0.000 1.060 46 E HN 0.167 nan 8.360 nan 0.000 0.402 47 V N 4.007 123.911 119.914 -0.017 0.000 2.435 47 V HA 0.091 4.211 4.120 0.000 0.000 0.290 47 V C 1.026 177.115 176.094 -0.009 0.000 1.030 47 V CA -0.527 61.764 62.300 -0.015 0.000 0.881 47 V CB 1.059 32.871 31.823 -0.018 0.000 0.983 47 V HN 0.741 nan 8.190 nan 0.000 0.445 48 L N 4.708 125.927 121.223 -0.006 0.000 2.102 48 L HA 0.175 4.515 4.340 0.000 0.000 0.202 48 L C 0.572 177.445 176.870 0.004 0.000 1.076 48 L CA 0.927 55.767 54.840 -0.000 0.000 0.761 48 L CB 0.020 42.080 42.059 0.001 0.000 0.921 48 L HN 0.667 nan 8.230 nan 0.000 0.444 49 V N -4.024 115.894 119.914 0.007 0.000 3.147 49 V HA 0.926 5.046 4.120 0.000 0.000 0.306 49 V C -1.289 174.816 176.094 0.018 0.000 1.209 49 V CA -0.678 61.630 62.300 0.014 0.000 1.023 49 V CB 1.728 33.563 31.823 0.020 0.000 1.059 49 V HN -0.002 nan 8.190 nan 0.000 0.435 50 A N 1.561 124.397 122.820 0.026 0.000 2.500 50 A HA 0.985 5.305 4.320 0.000 0.000 0.291 50 A C -0.539 177.076 177.584 0.050 0.000 1.048 50 A CA 0.016 52.076 52.037 0.038 0.000 0.791 50 A CB 1.200 20.218 19.000 0.030 0.000 1.309 50 A HN 2.595 nan 8.150 nan 0.000 0.397 51 A N 1.920 124.779 122.820 0.064 0.000 2.335 51 A HA 0.887 5.207 4.320 0.000 0.000 0.304 51 A C 0.040 177.674 177.584 0.083 0.000 1.118 51 A CA 0.217 52.292 52.037 0.063 0.000 0.757 51 A CB 0.885 19.915 19.000 0.049 0.000 1.188 51 A HN 2.140 nan 8.150 nan 0.000 0.460 52 S N 0.444 116.203 115.700 0.099 0.000 2.740 52 S HA 0.656 5.126 4.470 0.000 0.000 0.300 52 S C 0.836 175.469 174.600 0.055 0.000 1.147 52 S CA 0.163 58.432 58.200 0.114 0.000 0.871 52 S CB 1.020 64.409 63.200 0.314 0.000 1.173 52 S HN 1.100 nan 8.310 nan 0.000 0.510 53 T N -2.349 112.198 114.554 -0.011 0.000 3.043 53 T HA 0.031 4.381 4.350 0.000 0.000 0.263 53 T C 1.359 176.135 174.700 0.128 0.000 1.094 53 T CA 0.750 62.824 62.100 -0.043 0.000 1.127 53 T CB -0.346 68.363 68.868 -0.265 0.000 0.905 53 T HN 0.485 nan 8.240 nan 0.000 0.490 54 V N 1.186 121.290 119.914 0.316 0.000 3.592 54 V HA 0.184 4.304 4.120 0.000 0.000 0.272 54 V C 0.427 176.620 176.094 0.165 0.000 1.228 54 V CA 0.290 62.774 62.300 0.308 0.000 1.173 54 V CB -0.888 31.062 31.823 0.211 0.000 0.873 54 V HN 0.501 nan 8.190 nan 0.000 0.476 55 E N 0.512 120.784 120.200 0.121 0.000 2.146 55 E HA 0.173 4.523 4.350 0.000 0.000 0.282 55 E C 0.896 177.530 176.600 0.055 0.000 0.989 55 E CA -0.340 56.106 56.400 0.076 0.000 0.799 55 E CB 1.271 31.009 29.700 0.064 0.000 1.088 55 E HN 0.139 nan 8.360 nan 0.000 0.397 56 K N 3.356 123.785 120.400 0.048 0.000 2.015 56 K HA -0.317 4.003 4.320 0.000 0.000 0.220 56 K C 1.682 178.298 176.600 0.025 0.000 1.055 56 K CA 1.907 58.215 56.287 0.036 0.000 0.951 56 K CB -0.316 32.202 32.500 0.030 0.000 0.725 56 K HN 0.611 nan 8.250 nan 0.000 0.449 57 A N 1.564 124.398 122.820 0.023 0.000 1.873 57 A HA -0.272 4.048 4.320 0.000 0.000 0.219 57 A C 2.342 179.933 177.584 0.011 0.000 1.269 57 A CA 2.587 54.634 52.037 0.016 0.000 0.671 57 A CB -1.074 17.936 19.000 0.017 0.000 0.842 57 A HN 0.460 nan 8.150 nan 0.000 0.460 58 I N -0.613 119.964 120.570 0.011 0.000 2.058 58 I HA -0.326 3.844 4.170 0.000 0.000 0.235 58 I C 3.020 179.130 176.117 -0.011 0.000 1.053 58 I CA 1.437 62.737 61.300 -0.000 0.000 1.313 58 I CB -0.651 37.348 38.000 -0.001 0.000 1.039 58 I HN 0.416 nan 8.210 nan 0.000 0.396 59 A N 0.218 123.031 122.820 -0.011 0.000 2.009 59 A HA -0.279 4.041 4.320 0.000 0.000 0.222 59 A C 2.190 179.769 177.584 -0.009 0.000 1.175 59 A CA 1.876 53.899 52.037 -0.024 0.000 0.651 59 A CB -0.627 18.368 19.000 -0.007 0.000 0.815 59 A HN 0.470 nan 8.150 nan 0.000 0.459 60 E N 0.250 120.452 120.200 0.003 0.000 2.065 60 E HA -0.203 4.147 4.350 0.000 0.000 0.201 60 E C 1.386 177.987 176.600 0.002 0.000 1.016 60 E CA 1.561 57.965 56.400 0.006 0.000 0.818 60 E CB -0.359 29.346 29.700 0.009 0.000 0.749 60 E HN 0.922 nan 8.360 nan 0.000 0.453 61 Q N 0.653 120.452 119.800 -0.003 0.000 2.297 61 Q HA 0.168 4.508 4.340 0.000 0.000 0.265 61 Q C 0.052 176.046 176.000 -0.010 0.000 0.904 61 Q CA -0.034 55.766 55.803 -0.005 0.000 0.969 61 Q CB 0.092 28.828 28.738 -0.004 0.000 1.115 61 Q HN 0.040 nan 8.270 nan 0.000 0.433 62 L N 1.474 122.689 121.223 -0.012 0.000 2.346 62 L HA 0.319 4.659 4.340 0.000 0.000 0.276 62 L C 1.104 177.976 176.870 0.003 0.000 1.006 62 L CA -0.134 54.694 54.840 -0.020 0.000 0.817 62 L CB 2.190 44.218 42.059 -0.051 0.000 1.272 62 L HN 0.162 nan 8.230 nan 0.000 0.421 63 K N 3.805 124.214 120.400 0.015 0.000 2.031 63 K HA -0.103 4.217 4.320 0.000 0.000 0.205 63 K C -0.792 175.881 176.600 0.121 0.000 1.049 63 K CA 1.247 57.562 56.287 0.047 0.000 0.939 63 K CB 0.288 32.813 32.500 0.042 0.000 0.717 63 K HN 0.491 nan 8.250 nan 0.000 0.438 64 Y N 0.713 120.971 120.300 -0.070 0.000 2.333 64 Y HA 0.125 4.675 4.550 0.000 0.000 0.319 64 Y C -1.369 174.452 175.900 -0.132 0.000 1.200 64 Y CA -1.424 56.622 58.100 -0.089 0.000 1.084 64 Y CB 0.769 39.186 38.460 -0.071 0.000 1.268 64 Y HN 0.151 nan 8.280 nan 0.000 0.422 65 T N 1.642 115.879 114.554 -0.529 0.000 2.928 65 T HA 0.449 4.799 4.350 0.000 0.000 0.305 65 T C 0.914 175.057 174.700 -0.928 0.000 1.035 65 T CA 0.490 62.179 62.100 -0.686 0.000 1.145 65 T CB 0.560 68.920 68.868 -0.847 0.000 0.963 65 T HN 2.038 nan 8.240 nan 0.000 0.545 66 G N 2.308 110.750 108.800 -0.596 0.000 2.353 66 G HA2 -0.259 3.701 3.960 0.000 0.000 0.294 66 G HA3 -0.259 3.701 3.960 0.000 0.000 0.294 66 G C 0.122 174.769 174.900 -0.422 0.000 1.077 66 G CA 0.102 44.916 45.100 -0.477 0.000 1.098 66 G HN 1.112 nan 8.290 nan 0.000 0.511 67 N N 0.224 118.751 118.700 -0.288 0.000 2.451 67 N HA 0.144 4.884 4.740 0.000 0.000 0.271 67 N C 1.216 176.670 175.510 -0.094 0.000 1.410 67 N CA 0.371 53.342 53.050 -0.132 0.000 0.884 67 N CB -0.170 38.288 38.487 -0.049 0.000 1.332 67 N HN 0.593 nan 8.380 nan 0.000 0.498 68 K N 0.068 120.396 120.400 -0.120 0.000 9.641 68 K HA -0.276 4.044 4.320 0.000 0.000 0.509 68 K C 0.326 176.867 176.600 -0.097 0.000 0.371 68 K CA 2.530 58.752 56.287 -0.108 0.000 1.955 68 K CB -1.474 30.971 32.500 -0.092 0.000 0.718 68 K HN 0.246 nan 8.250 nan 0.000 1.078 69 D N 0.074 120.428 120.400 -0.078 0.000 2.144 69 D HA -0.109 4.531 4.640 0.000 0.000 0.199 69 D C 1.758 178.013 176.300 -0.075 0.000 0.984 69 D CA 1.528 55.489 54.000 -0.064 0.000 0.834 69 D CB -0.142 40.631 40.800 -0.045 0.000 0.955 69 D HN 0.545 nan 8.370 nan 0.000 0.465 70 A N 1.393 124.152 122.820 -0.102 0.000 1.872 70 A HA 0.096 4.416 4.320 0.000 0.000 0.214 70 A C 1.935 179.444 177.584 -0.125 0.000 1.187 70 A CA 1.269 53.229 52.037 -0.128 0.000 0.614 70 A CB -0.378 18.501 19.000 -0.201 0.000 0.826 70 A HN 0.189 nan 8.150 nan 0.000 0.442 71 A N -1.124 121.614 122.820 -0.137 0.000 2.958 71 A HA 0.593 4.913 4.320 0.000 0.000 0.247 71 A C 0.931 178.464 177.584 -0.084 0.000 1.679 71 A CA 0.876 52.842 52.037 -0.119 0.000 1.345 71 A CB -1.014 17.901 19.000 -0.142 0.000 1.013 71 A HN 1.232 nan 8.150 nan 0.000 0.641 72 A N -0.759 122.022 122.820 -0.065 0.000 1.472 72 A HA 0.513 4.833 4.320 0.000 0.000 0.214 72 A C 1.898 179.466 177.584 -0.028 0.000 1.836 72 A CA 0.979 52.987 52.037 -0.048 0.000 1.436 72 A CB -0.981 17.983 19.000 -0.059 0.000 1.362 72 A HN 1.213 nan 8.150 nan 0.000 0.359 73 A N 0.304 123.104 122.820 -0.034 0.000 1.972 73 A HA 0.129 4.449 4.320 0.000 0.000 0.219 73 A C 2.043 179.622 177.584 -0.010 0.000 1.169 73 A CA 2.006 54.030 52.037 -0.022 0.000 0.635 73 A CB -0.820 18.162 19.000 -0.029 0.000 0.810 73 A HN 0.635 nan 8.150 nan 0.000 0.446 74 V N -0.028 119.876 119.914 -0.017 0.000 2.223 74 V HA -0.207 3.913 4.120 0.000 0.000 0.244 74 V C 2.900 179.012 176.094 0.030 0.000 1.045 74 V CA 2.096 64.396 62.300 -0.000 0.000 1.000 74 V CB -1.651 30.162 31.823 -0.017 0.000 0.635 74 V HN 0.574 nan 8.190 nan 0.000 0.445 75 G N -0.265 108.560 108.800 0.042 0.000 2.505 75 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 75 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 75 G C 1.628 176.574 174.900 0.076 0.000 1.145 75 G CA 1.502 46.651 45.100 0.082 0.000 0.761 75 G HN 0.546 nan 8.290 nan 0.000 0.571 76 K N 0.596 121.024 120.400 0.046 0.000 2.026 76 K HA 0.089 4.409 4.320 0.000 0.000 0.208 76 K C 2.791 179.416 176.600 0.042 0.000 1.048 76 K CA 1.439 57.751 56.287 0.041 0.000 0.929 76 K CB -0.423 32.089 32.500 0.020 0.000 0.713 76 K HN 0.192 nan 8.250 nan 0.000 0.439 77 A N 0.614 123.454 122.820 0.033 0.000 1.978 77 A HA -0.103 4.217 4.320 0.000 0.000 0.220 77 A C 2.211 179.821 177.584 0.043 0.000 1.170 77 A CA 1.678 53.734 52.037 0.032 0.000 0.636 77 A CB -0.609 18.406 19.000 0.025 0.000 0.810 77 A HN 0.198 nan 8.150 nan 0.000 0.448 78 V N -0.299 119.648 119.914 0.055 0.000 2.343 78 V HA -0.237 3.883 4.120 0.000 0.000 0.247 78 V C 3.019 179.154 176.094 0.068 0.000 1.051 78 V CA 1.948 64.287 62.300 0.064 0.000 1.036 78 V CB -1.270 30.603 31.823 0.083 0.000 0.654 78 V HN 0.619 nan 8.190 nan 0.000 0.451 79 A N -0.310 122.558 122.820 0.080 0.000 1.855 79 A HA -0.161 4.159 4.320 0.000 0.000 0.215 79 A C 2.174 179.793 177.584 0.060 0.000 1.191 79 A CA 1.478 53.566 52.037 0.085 0.000 0.613 79 A CB -0.486 18.573 19.000 0.098 0.000 0.829 79 A HN 0.516 nan 8.150 nan 0.000 0.442 80 E N 0.093 120.322 120.200 0.048 0.000 2.055 80 E HA -0.281 4.069 4.350 0.000 0.000 0.209 80 E C 2.123 178.743 176.600 0.034 0.000 1.036 80 E CA 1.815 58.236 56.400 0.036 0.000 0.849 80 E CB -0.491 29.226 29.700 0.029 0.000 0.767 80 E HN 0.477 nan 8.360 nan 0.000 0.461 81 R N 0.876 121.396 120.500 0.034 0.000 2.113 81 R HA -0.062 4.278 4.340 0.000 0.000 0.231 81 R C 1.307 177.626 176.300 0.032 0.000 1.129 81 R CA 1.400 57.518 56.100 0.030 0.000 0.915 81 R CB -0.903 29.416 30.300 0.030 0.000 0.837 81 R HN 0.184 nan 8.270 nan 0.000 0.430 82 A N 0.287 123.130 122.820 0.038 0.000 2.993 82 A HA 0.264 4.584 4.320 0.000 0.000 0.281 82 A C 0.288 177.899 177.584 0.045 0.000 1.847 82 A CA 0.340 52.400 52.037 0.039 0.000 1.470 82 A CB -0.317 18.709 19.000 0.043 0.000 1.028 82 A HN 0.360 nan 8.150 nan 0.000 0.604 83 L N -0.310 120.935 121.223 0.037 0.000 1.517 83 L HA 0.036 4.376 4.340 0.000 0.000 0.157 83 L C 1.534 178.421 176.870 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 0.594 nan 8.230 nan 0.000 0.484 84 E N -0.046 120.169 120.200 0.025 0.000 2.152 84 E HA -0.153 4.197 4.350 0.000 0.000 0.192 84 E C 1.419 178.030 176.600 0.018 0.000 0.983 84 E CA 0.821 57.233 56.400 0.020 0.000 0.818 84 E CB 0.313 30.024 29.700 0.019 0.000 0.758 84 E HN 0.140 nan 8.360 nan 0.000 0.467 85 K N -0.913 119.499 120.400 0.020 0.000 2.296 85 K HA -0.034 4.286 4.320 0.000 0.000 0.200 85 K C 1.341 177.952 176.600 0.018 0.000 1.048 85 K CA 1.016 57.313 56.287 0.017 0.000 0.966 85 K CB 0.645 33.155 32.500 0.017 0.000 0.754 85 K HN 0.356 nan 8.250 nan 0.000 0.466 86 G N 0.683 109.496 108.800 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 0.203 175.119 174.900 0.027 0.000 1.015 86 G CA -0.115 44.998 45.100 0.022 0.000 0.635 86 G HN 0.139 nan 8.290 nan 0.000 0.499 87 I N 2.612 123.198 120.570 0.027 0.000 3.051 87 I HA 0.178 4.348 4.170 0.000 0.000 0.290 87 I C 0.720 176.863 176.117 0.045 0.000 1.166 87 I CA 0.846 62.164 61.300 0.030 0.000 1.479 87 I CB -0.516 37.498 38.000 0.024 0.000 1.505 87 I HN 0.374 nan 8.210 nan 0.000 0.654 88 K N 5.541 125.971 120.400 0.049 0.000 2.259 88 K HA 0.338 4.658 4.320 0.000 0.000 0.252 88 K C -0.716 175.931 176.600 0.078 0.000 0.936 88 K CA -0.576 55.752 56.287 0.067 0.000 0.810 88 K CB 1.400 33.934 32.500 0.056 0.000 1.143 88 K HN 0.494 nan 8.250 nan 0.000 0.427 89 D N 1.302 121.773 120.400 0.119 0.000 5.148 89 D HA -0.167 4.473 4.640 0.000 0.000 0.234 89 D C -0.999 175.365 176.300 0.107 0.000 1.348 89 D CA 1.150 55.233 54.000 0.138 0.000 1.228 89 D CB -0.222 40.635 40.800 0.095 0.000 0.664 89 D HN 0.427 nan 8.370 nan 0.000 0.328 90 V N -0.276 119.711 119.914 0.120 0.000 3.089 90 V HA 0.927 5.047 4.120 0.000 0.000 0.312 90 V C -0.232 175.861 176.094 -0.001 0.000 1.433 90 V CA -0.330 61.982 62.300 0.020 0.000 1.025 90 V CB 2.071 33.860 31.823 -0.056 0.000 1.077 90 V HN 0.518 nan 8.190 nan 0.000 0.478 91 S N 0.550 116.202 115.700 -0.080 0.000 2.561 91 S HA 0.679 5.149 4.470 0.000 0.000 0.303 91 S C -1.101 173.417 174.600 -0.137 0.000 1.110 91 S CA -0.148 58.021 58.200 -0.052 0.000 1.034 91 S CB 1.179 64.376 63.200 -0.005 0.000 1.010 91 S HN 0.734 nan 8.310 nan 0.000 0.482 92 F N 3.364 123.148 119.950 -0.278 0.000 2.427 92 F HA 0.345 4.872 4.527 0.000 0.000 0.352 92 F C 0.240 176.014 175.800 -0.042 0.000 1.100 92 F CA -0.416 57.447 58.000 -0.227 0.000 1.191 92 F CB 0.588 39.527 39.000 -0.101 0.000 1.128 92 F HN 0.437 nan 8.300 nan 0.000 0.533 93 D N 6.041 126.052 120.400 -0.648 0.000 2.462 93 D HA 0.153 4.793 4.640 0.000 0.000 0.249 93 D C 1.180 177.186 176.300 -0.490 0.000 1.117 93 D CA -0.543 53.231 54.000 -0.376 0.000 0.900 93 D CB 0.552 41.207 40.800 -0.241 0.000 1.039 93 D HN 0.711 nan 8.370 nan 0.000 0.516 94 R N 1.697 122.097 120.500 -0.167 0.000 2.139 94 R HA -0.097 4.243 4.340 0.000 0.000 0.243 94 R C 0.078 176.456 176.300 0.130 0.000 1.145 94 R CA 0.795 56.985 56.100 0.150 0.000 0.976 94 R CB -0.627 29.936 30.300 0.438 0.000 0.866 94 R HN 0.239 nan 8.270 nan 0.000 0.449 95 S N 0.473 116.177 115.700 0.006 0.000 3.530 95 S HA -0.074 4.396 4.470 0.000 0.000 0.472 95 S C 0.955 175.400 174.600 -0.257 0.000 0.818 95 S CA 0.729 58.893 58.200 -0.060 0.000 1.367 95 S CB -1.519 61.684 63.200 0.005 0.000 0.912 95 S HN 1.015 nan 8.310 nan 0.000 0.672 96 G N 1.244 109.907 108.800 -0.228 0.000 2.779 96 G HA2 -0.367 3.593 3.960 0.000 0.000 0.230 96 G HA3 -0.367 3.593 3.960 0.000 0.000 0.230 96 G C 0.084 174.800 174.900 -0.306 0.000 1.243 96 G CA 0.508 45.394 45.100 -0.357 0.000 0.769 96 G HN 0.886 nan 8.290 nan 0.000 0.516 97 F N 2.326 122.299 119.950 0.039 0.000 2.529 97 F HA 0.435 4.962 4.527 0.000 0.000 0.365 97 F C 1.121 176.990 175.800 0.116 0.000 1.102 97 F CA 0.242 58.278 58.000 0.060 0.000 1.271 97 F CB 0.635 39.665 39.000 0.050 0.000 1.120 97 F HN 0.288 nan 8.300 nan 0.000 0.579 98 Q N 3.725 123.693 119.800 0.279 0.000 2.325 98 Q HA -0.001 4.339 4.340 0.000 0.000 0.256 98 Q C -0.797 175.395 176.000 0.320 0.000 1.142 98 Q CA -0.536 55.409 55.803 0.237 0.000 0.902 98 Q CB -0.054 28.762 28.738 0.131 0.000 1.350 98 Q HN 0.667 nan 8.270 nan 0.000 0.449 99 Y N 6.274 126.706 120.300 0.219 0.000 2.857 99 Y HA -0.200 4.350 4.550 0.000 0.000 0.373 99 Y C 0.336 176.363 175.900 0.211 0.000 1.346 99 Y CA 1.781 60.007 58.100 0.210 0.000 1.736 99 Y CB -0.121 38.448 38.460 0.183 0.000 1.236 99 Y HN 0.789 nan 8.280 nan 0.000 0.507 100 H N 1.929 120.950 119.070 -0.081 0.000 1.975 100 H HA 0.105 4.661 4.556 0.000 0.000 0.133 100 H C 0.839 176.099 175.328 -0.113 0.000 0.926 100 H CA 0.837 56.850 56.048 -0.059 0.000 0.597 100 H CB -0.158 29.628 29.762 0.040 0.000 0.530 100 H HN 0.660 nan 8.280 nan 0.000 0.320 101 G N 1.563 110.165 108.800 -0.330 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 1.053 175.809 174.900 -0.239 0.000 2.051 101 G CA -0.149 44.717 45.100 -0.389 0.000 0.773 101 G HN 0.179 nan 8.290 nan 0.000 0.741 102 R N 0.208 120.617 120.500 -0.151 0.000 2.285 102 R HA 0.006 4.346 4.340 0.000 0.000 0.213 102 R C 2.116 178.336 176.300 -0.134 0.000 1.068 102 R CA 0.729 56.742 56.100 -0.144 0.000 1.004 102 R CB -0.246 29.969 30.300 -0.142 0.000 0.873 102 R HN 0.273 nan 8.270 nan 0.000 0.467 103 V N 0.220 120.057 119.914 -0.127 0.000 2.825 103 V HA -0.090 4.030 4.120 0.000 0.000 0.246 103 V C 2.019 177.924 176.094 -0.316 0.000 1.068 103 V CA 0.870 63.133 62.300 -0.062 0.000 1.088 103 V CB -0.316 31.562 31.823 0.092 0.000 0.733 103 V HN 0.217 nan 8.190 nan 0.000 0.468 104 Q N 0.188 119.676 119.800 -0.519 0.000 2.431 104 Q HA 0.310 4.650 4.340 0.000 0.000 0.210 104 Q C 0.405 176.127 176.000 -0.464 0.000 0.958 104 Q CA 0.336 55.611 55.803 -0.880 0.000 0.957 104 Q CB 0.098 28.417 28.738 -0.699 0.000 1.007 104 Q HN 0.700 nan 8.270 nan 0.000 0.511 105 A N -0.492 122.147 122.820 -0.302 0.000 2.479 105 A HA 0.539 4.859 4.320 0.000 0.000 0.296 105 A C 0.257 177.776 177.584 -0.108 0.000 1.121 105 A CA -0.101 51.830 52.037 -0.178 0.000 0.743 105 A CB 0.817 19.727 19.000 -0.150 0.000 1.323 105 A HN 0.711 nan 8.150 nan 0.000 0.415 106 L N -2.078 119.115 121.223 -0.051 0.000 4.977 106 L HA -0.293 4.047 4.340 0.000 0.000 0.398 106 L C 1.283 178.204 176.870 0.086 0.000 0.818 106 L CA 3.445 58.298 54.840 0.021 0.000 2.090 106 L CB -1.875 40.204 42.059 0.033 0.000 1.320 106 L HN 1.712 nan 8.230 nan 0.000 0.615 107 A N 0.305 123.122 122.820 -0.005 0.000 1.881 107 A HA 0.118 4.438 4.320 0.000 0.000 0.210 107 A C 1.757 179.365 177.584 0.040 0.000 1.239 107 A CA 1.012 53.018 52.037 -0.052 0.000 0.629 107 A CB -0.651 17.987 19.000 -0.603 0.000 0.906 107 A HN 0.819 nan 8.150 nan 0.000 0.460 108 D N 0.200 120.550 120.400 -0.084 0.000 2.323 108 D HA 0.193 4.833 4.640 0.000 0.000 0.209 108 D C 1.447 177.710 176.300 -0.062 0.000 0.973 108 D CA 1.018 54.958 54.000 -0.101 0.000 0.874 108 D CB -0.355 40.383 40.800 -0.103 0.000 0.930 108 D HN 0.321 nan 8.370 nan 0.000 0.521 109 A N 0.133 122.932 122.820 -0.034 0.000 2.206 109 A HA 0.473 4.793 4.320 0.000 0.000 0.211 109 A C 2.101 179.700 177.584 0.025 0.000 1.158 109 A CA 1.000 53.027 52.037 -0.017 0.000 0.761 109 A CB -0.199 18.788 19.000 -0.023 0.000 0.801 109 A HN 0.332 nan 8.150 nan 0.000 0.473 110 A N -0.917 121.948 122.820 0.074 0.000 2.167 110 A HA 0.202 4.522 4.320 0.000 0.000 0.208 110 A C 2.061 179.731 177.584 0.142 0.000 1.198 110 A CA 0.616 52.741 52.037 0.147 0.000 0.863 110 A CB -0.236 18.918 19.000 0.256 0.000 0.904 110 A HN 0.386 nan 8.150 nan 0.000 0.484 111 R N 0.630 121.140 120.500 0.017 0.000 2.064 111 R HA -0.133 4.207 4.340 0.000 0.000 0.228 111 R C 1.945 178.184 176.300 -0.101 0.000 1.144 111 R CA 1.890 57.870 56.100 -0.200 0.000 0.932 111 R CB -0.437 29.622 30.300 -0.402 0.000 0.833 111 R HN 0.587 nan 8.270 nan 0.000 0.429 112 E N -0.106 120.047 120.200 -0.078 0.000 2.204 112 E HA -0.151 4.199 4.350 0.000 0.000 0.195 112 E C 1.615 178.203 176.600 -0.018 0.000 0.990 112 E CA 0.985 57.355 56.400 -0.050 0.000 0.821 112 E CB -0.071 29.601 29.700 -0.046 0.000 0.750 112 E HN 0.508 nan 8.360 nan 0.000 0.477 113 A N -0.152 122.670 122.820 0.003 0.000 2.125 113 A HA 0.006 4.326 4.320 0.000 0.000 0.219 113 A C 1.857 179.460 177.584 0.031 0.000 1.156 113 A CA 1.684 53.734 52.037 0.023 0.000 0.671 113 A CB -0.305 18.722 19.000 0.045 0.000 0.794 113 A HN 0.525 nan 8.150 nan 0.000 0.459 114 G N -2.512 106.307 108.800 0.032 0.000 3.134 114 G HA2 -0.054 3.906 3.960 0.000 0.000 0.195 114 G HA3 -0.054 3.906 3.960 0.000 0.000 0.195 114 G C -0.061 174.879 174.900 0.067 0.000 1.054 114 G CA -0.154 44.969 45.100 0.038 0.000 0.828 114 G HN 0.295 nan 8.290 nan 0.000 0.462 115 L N 1.676 122.975 121.223 0.127 0.000 2.559 115 L HA 0.451 4.791 4.340 0.000 0.000 0.282 115 L C 0.631 177.627 176.870 0.211 0.000 1.232 115 L CA 0.733 55.715 54.840 0.237 0.000 0.885 115 L CB 0.932 43.248 42.059 0.427 0.000 1.131 115 L HN 0.407 nan 8.230 nan 0.000 0.498 116 Q N 3.861 123.809 119.800 0.245 0.000 2.314 116 Q HA 0.680 5.020 4.340 0.000 0.000 0.259 116 Q C -1.085 175.120 176.000 0.342 0.000 0.951 116 Q CA -0.044 55.853 55.803 0.156 0.000 0.909 116 Q CB 0.929 29.728 28.738 0.103 0.000 1.236 116 Q HN 0.415 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 0.039 0.000 1.383 117 F CB 0.000 39.047 39.000 0.078 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574