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 2wwq_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 0.000 176.314 176.300 0.024 0.000 2.045 2 D CA 0.000 54.011 54.000 0.019 0.000 0.868 2 D CB 0.000 40.809 40.800 0.014 0.000 0.688 3 K N 1.371 121.792 120.400 0.036 0.000 2.113 3 K HA -0.177 4.143 4.320 0.000 0.000 0.208 3 K C 1.468 178.101 176.600 0.054 0.000 1.047 3 K CA 1.039 57.357 56.287 0.052 0.000 0.928 3 K CB 0.186 32.727 32.500 0.067 0.000 0.716 3 K HN 0.278 nan 8.250 nan 0.000 0.446 4 K N 0.309 120.736 120.400 0.046 0.000 2.062 4 K HA 0.017 4.337 4.320 0.000 0.000 0.205 4 K C 2.240 178.847 176.600 0.013 0.000 1.051 4 K CA 0.971 57.282 56.287 0.040 0.000 0.941 4 K CB -0.443 32.077 32.500 0.032 0.000 0.719 4 K HN -0.030 nan 8.250 nan 0.000 0.440 5 S N 1.392 117.097 115.700 0.007 0.000 2.351 5 S HA -0.159 4.311 4.470 0.000 0.000 0.220 5 S C 2.136 176.729 174.600 -0.013 0.000 1.035 5 S CA 1.496 59.694 58.200 -0.004 0.000 1.031 5 S CB -0.396 62.803 63.200 -0.002 0.000 0.928 5 S HN 0.455 nan 8.310 nan 0.000 0.433 6 A N 1.890 124.705 122.820 -0.007 0.000 1.917 6 A HA -0.208 4.112 4.320 0.000 0.000 0.219 6 A C 2.080 179.639 177.584 -0.042 0.000 1.182 6 A CA 1.914 53.941 52.037 -0.016 0.000 0.633 6 A CB -0.684 18.316 19.000 -0.000 0.000 0.819 6 A HN 0.472 nan 8.150 nan 0.000 0.448 7 R N -0.195 120.277 120.500 -0.046 0.000 2.080 7 R HA -0.160 4.180 4.340 0.000 0.000 0.236 7 R C 2.024 178.248 176.300 -0.126 0.000 1.137 7 R CA 2.059 58.096 56.100 -0.106 0.000 0.943 7 R CB -0.506 29.768 30.300 -0.043 0.000 0.846 7 R HN 0.541 nan 8.270 nan 0.000 0.431 8 I N 1.338 121.861 120.570 -0.078 0.000 2.069 8 I HA -0.382 3.788 4.170 0.000 0.000 0.237 8 I C 2.720 178.795 176.117 -0.069 0.000 1.053 8 I CA 2.133 63.391 61.300 -0.071 0.000 1.311 8 I CB -0.484 37.488 38.000 -0.048 0.000 1.030 8 I HN 0.346 nan 8.210 nan 0.000 0.398 9 R N 1.332 121.800 120.500 -0.054 0.000 2.120 9 R HA -0.154 4.186 4.340 0.000 0.000 0.234 9 R C 2.087 178.353 176.300 -0.058 0.000 1.123 9 R CA 1.311 57.383 56.100 -0.047 0.000 0.975 9 R CB -0.647 29.634 30.300 -0.033 0.000 0.866 9 R HN 0.347 nan 8.270 nan 0.000 0.446 10 R N 0.311 120.764 120.500 -0.078 0.000 2.316 10 R HA 0.067 4.407 4.340 0.000 0.000 0.202 10 R C 1.566 177.801 176.300 -0.108 0.000 1.029 10 R CA 0.890 56.936 56.100 -0.090 0.000 1.018 10 R CB 0.192 30.427 30.300 -0.109 0.000 0.888 10 R HN 0.396 nan 8.270 nan 0.000 0.471 11 A N -0.592 122.159 122.820 -0.114 0.000 2.259 11 A HA 0.082 4.402 4.320 0.000 0.000 0.213 11 A C 1.537 179.072 177.584 -0.080 0.000 1.209 11 A CA 0.125 52.090 52.037 -0.121 0.000 0.910 11 A CB 0.390 19.300 19.000 -0.150 0.000 0.946 11 A HN 0.091 nan 8.150 nan 0.000 0.497 12 T N -0.303 114.212 114.554 -0.065 0.000 3.081 12 T HA 0.009 4.359 4.350 0.000 0.000 0.255 12 T C 1.840 176.517 174.700 -0.038 0.000 1.113 12 T CA 0.961 63.032 62.100 -0.048 0.000 1.082 12 T CB -0.044 68.799 68.868 -0.042 0.000 0.939 12 T HN 0.432 nan 8.240 nan 0.000 0.506 13 R N 2.679 123.156 120.500 -0.038 0.000 2.092 13 R HA 0.050 4.390 4.340 0.000 0.000 0.226 13 R C 2.542 178.826 176.300 -0.026 0.000 1.140 13 R CA 2.062 58.144 56.100 -0.029 0.000 0.910 13 R CB -1.207 29.076 30.300 -0.027 0.000 0.822 13 R HN 0.236 nan 8.270 nan 0.000 0.433 14 A N 0.791 123.593 122.820 -0.031 0.000 1.892 14 A HA -0.166 4.154 4.320 0.000 0.000 0.218 14 A C 1.708 179.277 177.584 -0.024 0.000 1.188 14 A CA 1.798 53.819 52.037 -0.026 0.000 0.631 14 A CB -0.600 18.380 19.000 -0.033 0.000 0.822 14 A HN 0.411 nan 8.150 nan 0.000 0.447 15 R N -1.385 119.096 120.500 -0.033 0.000 4.739 15 R HA 0.225 4.565 4.340 0.000 0.000 0.203 15 R C 0.933 177.219 176.300 -0.024 0.000 2.125 15 R CA 0.478 56.560 56.100 -0.030 0.000 1.743 15 R CB -0.106 30.170 30.300 -0.039 0.000 1.271 15 R HN 0.482 nan 8.270 nan 0.000 0.746 16 R N -1.055 119.434 120.500 -0.018 0.000 2.944 16 R HA 0.054 4.394 4.340 0.000 0.000 0.086 16 R C 0.859 177.154 176.300 -0.009 0.000 0.817 16 R CA 0.306 56.398 56.100 -0.014 0.000 2.369 16 R CB 0.132 30.423 30.300 -0.015 0.000 1.534 16 R HN -0.023 nan 8.270 nan 0.000 0.491 17 K N 0.798 121.193 120.400 -0.007 0.000 2.057 17 K HA 0.023 4.343 4.320 0.000 0.000 0.206 17 K C 1.694 178.295 176.600 0.002 0.000 1.050 17 K CA 1.724 58.010 56.287 -0.002 0.000 0.935 17 K CB -0.080 32.419 32.500 -0.001 0.000 0.715 17 K HN 0.105 nan 8.250 nan 0.000 0.439 18 L N 1.242 122.467 121.223 0.003 0.000 2.093 18 L HA -0.189 4.151 4.340 0.000 0.000 0.208 18 L C 2.579 179.451 176.870 0.004 0.000 1.085 18 L CA 0.907 55.751 54.840 0.007 0.000 0.755 18 L CB -0.541 41.525 42.059 0.011 0.000 0.904 18 L HN 0.185 nan 8.230 nan 0.000 0.435 19 Q N 0.456 120.255 119.800 -0.002 0.000 2.084 19 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 19 Q C 2.046 178.045 176.000 -0.002 0.000 0.978 19 Q CA 1.502 57.303 55.803 -0.003 0.000 0.844 19 Q CB -0.368 28.365 28.738 -0.008 0.000 0.898 19 Q HN 0.592 nan 8.270 nan 0.000 0.426 20 E N 0.546 120.746 120.200 -0.001 0.000 2.086 20 E HA -0.184 4.166 4.350 0.000 0.000 0.200 20 E C 2.192 178.793 176.600 0.002 0.000 1.012 20 E CA 1.096 57.495 56.400 -0.000 0.000 0.812 20 E CB -0.194 29.506 29.700 -0.000 0.000 0.743 20 E HN 0.289 nan 8.360 nan 0.000 0.453 21 L N -0.507 120.718 121.223 0.004 0.000 2.093 21 L HA -0.001 4.339 4.340 0.000 0.000 0.208 21 L C 1.086 177.960 176.870 0.005 0.000 1.085 21 L CA 0.643 55.487 54.840 0.006 0.000 0.755 21 L CB -0.585 41.480 42.059 0.011 0.000 0.904 21 L HN 0.248 nan 8.230 nan 0.000 0.435 22 G N 0.372 109.175 108.800 0.005 0.000 3.110 22 G HA2 0.146 4.106 3.960 0.000 0.000 0.506 22 G HA3 0.146 4.106 3.960 0.000 0.000 0.506 22 G C -0.521 174.382 174.900 0.005 0.000 1.077 22 G CA -0.258 44.845 45.100 0.004 0.000 0.960 22 G HN 0.598 nan 8.290 nan 0.000 0.434 23 A N 1.746 124.571 122.820 0.007 0.000 2.594 23 A HA 0.980 5.300 4.320 0.000 0.000 0.291 23 A C 0.105 177.695 177.584 0.010 0.000 1.105 23 A CA 0.018 52.061 52.037 0.010 0.000 0.694 23 A CB 1.386 20.399 19.000 0.021 0.000 1.291 23 A HN 1.429 nan 8.150 nan 0.000 0.410 24 T N 1.784 116.343 114.554 0.009 0.000 2.743 24 T HA 0.563 4.913 4.350 0.000 0.000 0.293 24 T C -0.078 174.638 174.700 0.027 0.000 0.945 24 T CA -0.010 62.097 62.100 0.012 0.000 1.030 24 T CB 0.284 69.154 68.868 0.004 0.000 0.912 24 T HN 0.571 nan 8.240 nan 0.000 0.483 25 R N 1.761 122.279 120.500 0.030 0.000 2.787 25 R HA 0.639 4.979 4.340 0.000 0.000 0.271 25 R C -1.073 175.254 176.300 0.045 0.000 0.993 25 R CA -1.011 55.114 56.100 0.041 0.000 0.993 25 R CB 0.721 31.029 30.300 0.013 0.000 1.155 25 R HN 0.336 nan 8.270 nan 0.000 0.486 26 L N 2.129 123.384 121.223 0.054 0.000 2.287 26 L HA 0.379 4.719 4.340 0.000 0.000 0.280 26 L C -1.104 175.696 176.870 -0.117 0.000 1.055 26 L CA -0.459 54.397 54.840 0.026 0.000 0.863 26 L CB 1.215 43.376 42.059 0.169 0.000 1.245 26 L HN 0.374 nan 8.230 nan 0.000 0.432 27 V N 5.450 125.331 119.914 -0.055 0.000 2.583 27 V HA 0.415 4.535 4.120 0.000 0.000 0.287 27 V C 0.013 176.094 176.094 -0.022 0.000 1.051 27 V CA -0.501 61.760 62.300 -0.065 0.000 1.010 27 V CB 1.587 33.406 31.823 -0.006 0.000 0.988 27 V HN 0.398 nan 8.190 nan 0.000 0.478 28 V N 4.627 124.530 119.914 -0.018 0.000 2.487 28 V HA 0.408 4.528 4.120 0.000 0.000 0.298 28 V C -0.408 175.841 176.094 0.258 0.000 1.028 28 V CA -0.666 61.689 62.300 0.092 0.000 0.860 28 V CB 1.574 33.434 31.823 0.062 0.000 0.991 28 V HN 0.964 nan 8.190 nan 0.000 0.427 29 H N 5.291 124.438 119.070 0.128 0.000 2.505 29 H HA 0.615 5.171 4.556 0.000 0.000 0.338 29 H C -0.420 174.858 175.328 -0.083 0.000 1.057 29 H CA -0.801 55.339 56.048 0.153 0.000 1.202 29 H CB 1.327 31.220 29.762 0.219 0.000 1.466 29 H HN 0.636 nan 8.280 nan 0.000 0.499 30 R N 3.425 123.641 120.500 -0.473 0.000 2.720 30 R HA 0.461 4.801 4.340 0.000 0.000 0.272 30 R C -1.219 174.767 176.300 -0.522 0.000 0.991 30 R CA -0.407 55.352 56.100 -0.569 0.000 1.010 30 R CB 1.992 31.755 30.300 -0.894 0.000 1.141 30 R HN 0.721 nan 8.270 nan 0.000 0.494 31 T N 2.729 117.096 114.554 -0.311 0.000 3.047 31 T HA 0.223 4.573 4.350 0.000 0.000 0.340 31 T C -2.382 172.277 174.700 -0.069 0.000 1.421 31 T CA -0.821 61.176 62.100 -0.171 0.000 1.090 31 T CB 2.029 70.837 68.868 -0.100 0.000 1.292 31 T HN 0.412 nan 8.240 nan 0.000 0.480 32 P HA 0.081 nan 4.420 nan 0.000 0.221 32 P C 1.261 178.586 177.300 0.041 0.000 1.150 32 P CA 0.685 63.792 63.100 0.011 0.000 0.800 32 P CB 0.347 32.065 31.700 0.030 0.000 0.787 33 R N -2.700 117.854 120.500 0.090 0.000 2.373 33 R HA 0.255 4.595 4.340 0.000 0.000 0.221 33 R C 0.189 176.563 176.300 0.124 0.000 0.893 33 R CA 0.347 56.537 56.100 0.150 0.000 1.049 33 R CB -0.012 30.433 30.300 0.243 0.000 1.119 33 R HN 0.341 nan 8.270 nan 0.000 0.535 34 H N -1.042 117.965 119.070 -0.105 0.000 2.908 34 H HA 0.598 5.154 4.556 0.000 0.000 0.350 34 H C -0.576 174.605 175.328 -0.246 0.000 1.217 34 H CA -0.604 55.325 56.048 -0.198 0.000 1.168 34 H CB 1.937 31.574 29.762 -0.210 0.000 1.891 34 H HN -0.203 nan 8.280 nan 0.000 0.566 35 I N 1.331 121.707 120.570 -0.323 0.000 2.607 35 I HA 0.266 4.436 4.170 0.000 0.000 0.290 35 I C -1.312 174.511 176.117 -0.489 0.000 1.129 35 I CA -0.659 60.489 61.300 -0.253 0.000 1.042 35 I CB 1.794 39.687 38.000 -0.178 0.000 1.242 35 I HN 0.413 nan 8.210 nan 0.000 0.421 36 Y N 3.729 124.054 120.300 0.042 0.000 2.509 36 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 36 Y C 0.131 176.100 175.900 0.115 0.000 1.038 36 Y CA -0.996 57.174 58.100 0.117 0.000 1.089 36 Y CB 2.269 40.862 38.460 0.222 0.000 1.241 36 Y HN 0.584 nan 8.280 nan 0.000 0.468 37 A N 2.420 125.362 122.820 0.202 0.000 2.500 37 A HA 0.618 4.938 4.320 0.000 0.000 0.288 37 A C -1.496 176.158 177.584 0.117 0.000 1.045 37 A CA -0.693 51.429 52.037 0.142 0.000 0.830 37 A CB 1.117 20.182 19.000 0.107 0.000 1.337 37 A HN 0.748 nan 8.150 nan 0.000 0.400 38 Q N 0.804 120.663 119.800 0.098 0.000 2.389 38 Q HA 0.569 4.909 4.340 0.000 0.000 0.277 38 Q C -1.196 174.836 176.000 0.054 0.000 1.082 38 Q CA -1.003 54.845 55.803 0.076 0.000 0.810 38 Q CB 3.133 31.916 28.738 0.075 0.000 1.374 38 Q HN 0.510 nan 8.270 nan 0.000 0.422 39 V N 4.079 124.022 119.914 0.049 0.000 2.304 39 V HA 0.266 4.386 4.120 0.000 0.000 0.262 39 V C 0.231 176.343 176.094 0.029 0.000 1.061 39 V CA -0.391 61.934 62.300 0.042 0.000 0.872 39 V CB -0.229 31.620 31.823 0.044 0.000 1.077 39 V HN 0.578 nan 8.190 nan 0.000 0.480 40 I N 2.127 122.710 120.570 0.021 0.000 2.662 40 I HA 0.757 4.927 4.170 0.000 0.000 0.291 40 I C 0.869 176.992 176.117 0.011 0.000 1.046 40 I CA -0.407 60.901 61.300 0.013 0.000 1.361 40 I CB 0.878 38.881 38.000 0.004 0.000 1.429 40 I HN 0.515 nan 8.210 nan 0.000 0.558 41 A N 5.178 128.002 122.820 0.007 0.000 2.577 41 A HA 0.166 4.486 4.320 0.000 0.000 0.233 41 A C -1.237 176.350 177.584 0.004 0.000 1.076 41 A CA -0.555 51.485 52.037 0.005 0.000 0.767 41 A CB -0.875 18.126 19.000 0.003 0.000 1.017 41 A HN 0.789 nan 8.150 nan 0.000 0.511 42 P HA -0.236 nan 4.420 nan 0.000 0.219 42 P C 0.890 178.191 177.300 0.001 0.000 1.153 42 P CA 2.250 65.351 63.100 0.002 0.000 0.865 42 P CB 0.002 31.702 31.700 0.000 0.000 0.788 43 N N -2.963 115.737 118.700 -0.000 0.000 2.317 43 N HA 0.109 4.849 4.740 0.000 0.000 0.199 43 N C 0.506 176.015 175.510 -0.003 0.000 1.145 43 N CA 0.907 53.956 53.050 -0.002 0.000 0.882 43 N CB -0.093 38.393 38.487 -0.002 0.000 1.113 43 N HN 0.113 nan 8.380 nan 0.000 0.486 44 G N 0.610 109.409 108.800 -0.003 0.000 3.129 44 G HA2 -0.069 3.891 3.960 0.000 0.000 0.385 44 G HA3 -0.069 3.891 3.960 0.000 0.000 0.385 44 G C 0.115 175.012 174.900 -0.005 0.000 1.046 44 G CA 0.259 45.356 45.100 -0.004 0.000 0.933 44 G HN 0.900 nan 8.290 nan 0.000 0.424 45 S N -0.315 115.383 115.700 -0.004 0.000 2.475 45 S HA 0.474 4.944 4.470 0.000 0.000 0.270 45 S C 0.096 174.694 174.600 -0.002 0.000 1.026 45 S CA 0.945 59.143 58.200 -0.004 0.000 1.437 45 S CB 0.595 63.793 63.200 -0.003 0.000 1.215 45 S HN 2.083 nan 8.310 nan 0.000 0.648 46 E N -0.132 120.068 120.200 0.000 0.000 2.439 46 E HA 0.702 5.052 4.350 0.000 0.000 0.279 46 E C -1.661 174.943 176.600 0.006 0.000 1.077 46 E CA -1.007 55.395 56.400 0.003 0.000 0.849 46 E CB 0.990 30.692 29.700 0.004 0.000 1.408 46 E HN 0.072 nan 8.360 nan 0.000 0.457 47 V N 2.157 122.077 119.914 0.010 0.000 2.398 47 V HA 0.276 4.396 4.120 0.000 0.000 0.286 47 V C 0.894 176.998 176.094 0.017 0.000 1.026 47 V CA -0.445 61.865 62.300 0.016 0.000 0.868 47 V CB 0.878 32.715 31.823 0.023 0.000 0.982 47 V HN 0.770 nan 8.190 nan 0.000 0.443 48 L N 5.338 126.572 121.223 0.018 0.000 2.102 48 L HA 0.389 4.729 4.340 0.000 0.000 0.202 48 L C 0.627 177.509 176.870 0.021 0.000 1.076 48 L CA 0.877 55.727 54.840 0.017 0.000 0.761 48 L CB -0.179 41.888 42.059 0.014 0.000 0.921 48 L HN 0.508 nan 8.230 nan 0.000 0.444 49 V N -3.346 116.584 119.914 0.026 0.000 3.159 49 V HA 1.004 5.124 4.120 0.000 0.000 0.308 49 V C -0.737 175.381 176.094 0.040 0.000 1.190 49 V CA -0.249 62.069 62.300 0.030 0.000 1.037 49 V CB 1.153 32.992 31.823 0.027 0.000 1.060 49 V HN 0.493 nan 8.190 nan 0.000 0.437 50 A N 0.972 123.818 122.820 0.044 0.000 2.601 50 A HA 1.118 5.438 4.320 0.000 0.000 0.291 50 A C -0.542 177.071 177.584 0.048 0.000 1.075 50 A CA -0.229 51.843 52.037 0.057 0.000 0.671 50 A CB 1.210 20.250 19.000 0.067 0.000 1.277 50 A HN 2.868 nan 8.150 nan 0.000 0.417 51 A N -0.289 122.562 122.820 0.051 0.000 2.601 51 A HA 0.960 5.280 4.320 0.000 0.000 0.291 51 A C -0.428 177.159 177.584 0.006 0.000 1.075 51 A CA 0.294 52.344 52.037 0.022 0.000 0.671 51 A CB 0.957 19.964 19.000 0.012 0.000 1.277 51 A HN 2.045 nan 8.150 nan 0.000 0.417 52 S N -1.582 114.077 115.700 -0.068 0.000 2.755 52 S HA 0.552 5.022 4.470 0.000 0.000 0.286 52 S C 0.747 175.214 174.600 -0.222 0.000 1.207 52 S CA 0.221 58.298 58.200 -0.206 0.000 0.892 52 S CB 0.874 63.910 63.200 -0.273 0.000 1.240 52 S HN 1.466 nan 8.310 nan 0.000 0.525 53 T N -0.900 113.448 114.554 -0.344 0.000 3.081 53 T HA 0.053 4.403 4.350 0.000 0.000 0.255 53 T C 1.570 176.126 174.700 -0.241 0.000 1.113 53 T CA 0.956 62.861 62.100 -0.326 0.000 1.082 53 T CB -0.485 68.046 68.868 -0.562 0.000 0.939 53 T HN 0.602 nan 8.240 nan 0.000 0.506 54 V N -1.235 118.581 119.914 -0.163 0.000 3.354 54 V HA 0.261 4.381 4.120 0.000 0.000 0.258 54 V C 0.270 176.337 176.094 -0.045 0.000 1.159 54 V CA -0.334 61.925 62.300 -0.068 0.000 1.125 54 V CB -0.731 31.112 31.823 0.032 0.000 0.774 54 V HN 0.194 nan 8.190 nan 0.000 0.464 55 E N 1.539 121.711 120.200 -0.047 0.000 2.481 55 E HA 0.049 4.399 4.350 0.000 0.000 0.263 55 E C 0.833 177.409 176.600 -0.040 0.000 0.992 55 E CA 0.413 56.793 56.400 -0.032 0.000 0.938 55 E CB 0.599 30.284 29.700 -0.025 0.000 0.933 55 E HN 0.408 nan 8.360 nan 0.000 0.453 56 K N 2.676 123.060 120.400 -0.026 0.000 2.305 56 K HA 0.078 4.398 4.320 0.000 0.000 0.199 56 K C 1.534 178.120 176.600 -0.023 0.000 1.047 56 K CA 1.091 57.363 56.287 -0.025 0.000 0.976 56 K CB -0.044 32.447 32.500 -0.015 0.000 0.765 56 K HN 0.501 nan 8.250 nan 0.000 0.474 57 A N 1.040 123.848 122.820 -0.020 0.000 1.873 57 A HA -0.080 4.240 4.320 0.000 0.000 0.215 57 A C 1.901 179.472 177.584 -0.022 0.000 1.186 57 A CA 1.262 53.289 52.037 -0.016 0.000 0.616 57 A CB -0.501 18.492 19.000 -0.011 0.000 0.823 57 A HN 0.229 nan 8.150 nan 0.000 0.442 58 I N 0.229 120.780 120.570 -0.033 0.000 2.076 58 I HA -0.293 3.877 4.170 0.000 0.000 0.237 58 I C 3.008 179.095 176.117 -0.050 0.000 1.059 58 I CA 1.720 62.992 61.300 -0.046 0.000 1.317 58 I CB -1.685 36.276 38.000 -0.066 0.000 1.037 58 I HN 0.368 nan 8.210 nan 0.000 0.398 59 A N 0.265 123.051 122.820 -0.057 0.000 1.986 59 A HA -0.248 4.072 4.320 0.000 0.000 0.220 59 A C 2.198 179.757 177.584 -0.042 0.000 1.171 59 A CA 1.807 53.807 52.037 -0.062 0.000 0.640 59 A CB -0.732 18.230 19.000 -0.063 0.000 0.811 59 A HN 0.552 nan 8.150 nan 0.000 0.451 60 E N -0.162 120.021 120.200 -0.029 0.000 2.049 60 E HA -0.257 4.093 4.350 0.000 0.000 0.198 60 E C 1.564 178.154 176.600 -0.016 0.000 1.007 60 E CA 1.567 57.956 56.400 -0.019 0.000 0.809 60 E CB -0.229 29.461 29.700 -0.015 0.000 0.749 60 E HN 0.989 nan 8.360 nan 0.000 0.450 61 Q N 0.485 120.274 119.800 -0.019 0.000 2.297 61 Q HA 0.251 4.591 4.340 0.000 0.000 0.265 61 Q C -0.749 175.240 176.000 -0.018 0.000 0.904 61 Q CA -0.093 55.701 55.803 -0.015 0.000 0.969 61 Q CB 0.122 28.851 28.738 -0.015 0.000 1.115 61 Q HN 0.009 nan 8.270 nan 0.000 0.433 62 L N 0.947 122.159 121.223 -0.019 0.000 2.365 62 L HA 0.316 4.656 4.340 0.000 0.000 0.273 62 L C 0.798 177.673 176.870 0.008 0.000 1.000 62 L CA -0.357 54.472 54.840 -0.017 0.000 0.819 62 L CB 2.012 44.045 42.059 -0.044 0.000 1.284 62 L HN 0.053 nan 8.230 nan 0.000 0.418 63 K N 2.467 122.885 120.400 0.030 0.000 2.021 63 K HA -0.017 4.303 4.320 0.000 0.000 0.205 63 K C -0.428 176.258 176.600 0.144 0.000 1.047 63 K CA 1.249 57.571 56.287 0.058 0.000 0.943 63 K CB 0.267 32.790 32.500 0.037 0.000 0.725 63 K HN 0.527 nan 8.250 nan 0.000 0.439 64 Y N -0.049 120.222 120.300 -0.049 0.000 2.638 64 Y HA 0.126 4.676 4.550 -0.000 0.000 0.335 64 Y C -1.143 174.704 175.900 -0.088 0.000 1.155 64 Y CA -0.997 57.069 58.100 -0.056 0.000 1.046 64 Y CB 1.484 39.920 38.460 -0.040 0.000 1.303 64 Y HN 0.123 nan 8.280 nan 0.000 0.460 65 T N 0.465 114.874 114.554 -0.241 0.000 2.902 65 T HA 0.423 4.773 4.350 0.000 0.000 0.301 65 T C 0.917 175.524 174.700 -0.155 0.000 1.012 65 T CA 0.571 62.467 62.100 -0.341 0.000 1.151 65 T CB 0.401 68.872 68.868 -0.662 0.000 0.946 65 T HN 1.770 nan 8.240 nan 0.000 0.542 66 G N 3.124 111.827 108.800 -0.163 0.000 2.137 66 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 66 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 66 G C 0.576 175.456 174.900 -0.033 0.000 1.002 66 G CA 0.028 45.067 45.100 -0.101 0.000 0.702 66 G HN 0.730 nan 8.290 nan 0.000 0.515 67 N N 0.330 119.019 118.700 -0.018 0.000 2.336 67 N HA 0.229 4.969 4.740 0.000 0.000 0.189 67 N C 1.206 176.704 175.510 -0.020 0.000 1.113 67 N CA 0.844 53.895 53.050 0.002 0.000 0.858 67 N CB 0.158 38.659 38.487 0.023 0.000 0.970 67 N HN 0.763 nan 8.380 nan 0.000 0.471 68 K N -0.243 120.134 120.400 -0.038 0.000 3.548 68 K HA -0.194 4.126 4.320 0.000 0.000 0.296 68 K C -0.871 175.707 176.600 -0.036 0.000 1.324 68 K CA 1.423 57.685 56.287 -0.042 0.000 0.976 68 K CB -1.433 31.044 32.500 -0.039 0.000 1.294 68 K HN 0.372 nan 8.250 nan 0.000 0.464 69 D N -1.009 119.373 120.400 -0.031 0.000 2.340 69 D HA 0.221 4.861 4.640 0.000 0.000 0.217 69 D C 1.175 177.451 176.300 -0.040 0.000 1.081 69 D CA 0.349 54.332 54.000 -0.029 0.000 0.842 69 D CB 0.606 41.394 40.800 -0.021 0.000 0.934 69 D HN 0.307 nan 8.370 nan 0.000 0.511 70 A N 0.190 122.976 122.820 -0.056 0.000 2.267 70 A HA 0.602 4.922 4.320 0.000 0.000 0.213 70 A C 1.986 179.529 177.584 -0.068 0.000 1.192 70 A CA 0.478 52.467 52.037 -0.080 0.000 0.851 70 A CB 0.066 18.997 19.000 -0.116 0.000 0.881 70 A HN 0.294 nan 8.150 nan 0.000 0.494 71 A N -1.259 121.531 122.820 -0.050 0.000 2.382 71 A HA 0.626 4.946 4.320 0.000 0.000 0.228 71 A C 1.814 179.383 177.584 -0.024 0.000 1.217 71 A CA 0.919 52.935 52.037 -0.035 0.000 0.923 71 A CB -0.142 18.833 19.000 -0.041 0.000 0.979 71 A HN 0.762 nan 8.150 nan 0.000 0.515 72 A N -0.631 122.173 122.820 -0.027 0.000 2.195 72 A HA 0.550 4.870 4.320 0.000 0.000 0.210 72 A C 1.906 179.481 177.584 -0.015 0.000 1.165 72 A CA 1.072 53.098 52.037 -0.018 0.000 0.806 72 A CB -0.270 18.719 19.000 -0.018 0.000 0.847 72 A HN 0.843 nan 8.150 nan 0.000 0.482 73 A N -0.896 121.910 122.820 -0.022 0.000 2.195 73 A HA 0.387 4.707 4.320 0.000 0.000 0.210 73 A C 1.335 178.909 177.584 -0.016 0.000 1.165 73 A CA 0.969 52.993 52.037 -0.022 0.000 0.806 73 A CB 0.065 19.044 19.000 -0.034 0.000 0.847 73 A HN 0.329 nan 8.150 nan 0.000 0.482 74 V N -1.043 118.864 119.914 -0.011 0.000 3.528 74 V HA 0.116 4.236 4.120 0.000 0.000 0.294 74 V C 2.228 178.337 176.094 0.025 0.000 1.404 74 V CA 0.710 63.013 62.300 0.005 0.000 1.065 74 V CB 0.263 32.083 31.823 -0.005 0.000 0.904 74 V HN 0.501 nan 8.190 nan 0.000 0.435 75 G N 0.443 109.253 108.800 0.018 0.000 2.408 75 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 75 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 75 G C 1.504 176.422 174.900 0.030 0.000 1.150 75 G CA 1.052 46.170 45.100 0.029 0.000 0.776 75 G HN 0.486 nan 8.290 nan 0.000 0.542 76 K N 0.542 120.952 120.400 0.016 0.000 2.002 76 K HA 0.063 4.383 4.320 0.000 0.000 0.209 76 K C 2.762 179.374 176.600 0.020 0.000 1.048 76 K CA 1.353 57.649 56.287 0.014 0.000 0.930 76 K CB -0.343 32.160 32.500 0.005 0.000 0.714 76 K HN 0.170 nan 8.250 nan 0.000 0.438 77 A N 0.859 123.690 122.820 0.019 0.000 1.972 77 A HA -0.107 4.213 4.320 0.000 0.000 0.219 77 A C 2.238 179.845 177.584 0.039 0.000 1.169 77 A CA 1.717 53.767 52.037 0.023 0.000 0.635 77 A CB -0.834 18.174 19.000 0.014 0.000 0.810 77 A HN 0.324 nan 8.150 nan 0.000 0.446 78 V N -2.209 117.738 119.914 0.055 0.000 2.343 78 V HA -0.101 4.019 4.120 0.000 0.000 0.247 78 V C 2.548 178.679 176.094 0.061 0.000 1.051 78 V CA 1.884 64.231 62.300 0.078 0.000 1.036 78 V CB -1.610 30.285 31.823 0.120 0.000 0.654 78 V HN 0.480 nan 8.190 nan 0.000 0.451 79 A N 0.232 123.082 122.820 0.050 0.000 1.933 79 A HA -0.170 4.150 4.320 0.000 0.000 0.218 79 A C 2.207 179.806 177.584 0.026 0.000 1.175 79 A CA 1.928 53.987 52.037 0.036 0.000 0.628 79 A CB -0.536 18.483 19.000 0.031 0.000 0.814 79 A HN 0.701 nan 8.150 nan 0.000 0.444 80 E N -1.041 119.173 120.200 0.024 0.000 2.086 80 E HA -0.064 4.286 4.350 0.000 0.000 0.190 80 E C 2.281 178.891 176.600 0.017 0.000 0.975 80 E CA 0.452 56.862 56.400 0.017 0.000 0.813 80 E CB -0.053 29.655 29.700 0.013 0.000 0.768 80 E HN 0.343 nan 8.360 nan 0.000 0.457 81 R N 0.458 120.972 120.500 0.023 0.000 2.100 81 R HA 0.118 4.458 4.340 0.000 0.000 0.220 81 R C 2.159 178.472 176.300 0.022 0.000 1.091 81 R CA 0.898 57.012 56.100 0.023 0.000 0.986 81 R CB -0.500 29.818 30.300 0.029 0.000 0.888 81 R HN 0.085 nan 8.270 nan 0.000 0.444 82 A N 1.458 124.293 122.820 0.025 0.000 1.858 82 A HA -0.067 4.253 4.320 0.000 0.000 0.216 82 A C 2.136 179.724 177.584 0.007 0.000 1.190 82 A CA 1.111 53.159 52.037 0.018 0.000 0.617 82 A CB -0.547 18.464 19.000 0.018 0.000 0.827 82 A HN 0.186 nan 8.150 nan 0.000 0.443 83 L N -0.701 120.526 121.223 0.007 0.000 2.591 83 L HA 0.023 4.363 4.340 0.000 0.000 0.228 83 L C 2.198 179.070 176.870 0.003 0.000 1.133 83 L CA 0.476 55.317 54.840 0.002 0.000 0.880 83 L CB -0.146 41.915 42.059 0.003 0.000 1.033 83 L HN 0.410 nan 8.230 nan 0.000 0.450 84 E N 1.039 121.243 120.200 0.006 0.000 2.072 84 E HA -0.150 4.200 4.350 0.000 0.000 0.191 84 E C 1.586 178.188 176.600 0.004 0.000 0.985 84 E CA 1.221 57.624 56.400 0.005 0.000 0.801 84 E CB 0.251 29.956 29.700 0.007 0.000 0.750 84 E HN 0.047 nan 8.360 nan 0.000 0.452 85 K N -0.702 119.701 120.400 0.004 0.000 2.476 85 K HA 0.217 4.537 4.320 0.000 0.000 0.196 85 K C 1.003 177.602 176.600 -0.002 0.000 1.025 85 K CA 0.622 56.910 56.287 0.002 0.000 1.138 85 K CB 0.343 32.846 32.500 0.004 0.000 0.860 85 K HN 0.302 nan 8.250 nan 0.000 0.515 86 G N 1.611 110.410 108.800 -0.003 0.000 2.189 86 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 86 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 86 G C 0.377 175.269 174.900 -0.014 0.000 0.975 86 G CA -0.056 45.040 45.100 -0.008 0.000 0.644 86 G HN 0.252 nan 8.290 nan 0.000 0.537 87 I N -0.001 120.561 120.570 -0.013 0.000 2.813 87 I HA 0.180 4.350 4.170 0.000 0.000 0.287 87 I C 1.232 177.326 176.117 -0.038 0.000 1.196 87 I CA 1.131 62.418 61.300 -0.022 0.000 1.421 87 I CB 0.910 38.902 38.000 -0.013 0.000 1.365 87 I HN 0.203 nan 8.210 nan 0.000 0.591 88 K N 2.634 122.997 120.400 -0.062 0.000 2.603 88 K HA 0.137 4.457 4.320 0.000 0.000 0.195 88 K C -0.222 176.288 176.600 -0.150 0.000 1.213 88 K CA -0.064 56.161 56.287 -0.103 0.000 1.084 88 K CB 0.480 32.922 32.500 -0.097 0.000 0.981 88 K HN 0.482 nan 8.250 nan 0.000 0.577 89 D N 1.716 122.054 120.400 -0.103 0.000 2.336 89 D HA -0.035 4.605 4.640 0.000 0.000 0.228 89 D C 0.265 176.508 176.300 -0.095 0.000 1.120 89 D CA 0.002 53.945 54.000 -0.096 0.000 0.839 89 D CB 0.314 41.085 40.800 -0.048 0.000 0.932 89 D HN -0.001 nan 8.370 nan 0.000 0.509 90 V N -1.045 118.784 119.914 -0.143 0.000 2.673 90 V HA 0.218 4.338 4.120 0.000 0.000 0.303 90 V C 0.391 176.491 176.094 0.011 0.000 1.046 90 V CA -0.426 61.845 62.300 -0.048 0.000 1.126 90 V CB 1.022 32.860 31.823 0.025 0.000 0.934 90 V HN -0.071 nan 8.190 nan 0.000 0.487 91 S N 4.530 120.355 115.700 0.207 0.000 2.561 91 S HA 0.571 5.041 4.470 0.000 0.000 0.303 91 S C -0.735 174.079 174.600 0.357 0.000 1.110 91 S CA -0.361 58.028 58.200 0.314 0.000 1.034 91 S CB 1.299 64.590 63.200 0.151 0.000 1.010 91 S HN 0.736 nan 8.310 nan 0.000 0.482 92 F N 3.174 123.275 119.950 0.251 0.000 2.467 92 F HA 0.333 4.860 4.527 -0.000 0.000 0.362 92 F C 0.223 176.062 175.800 0.065 0.000 1.090 92 F CA -0.601 57.463 58.000 0.107 0.000 1.202 92 F CB 0.503 39.421 39.000 -0.136 0.000 1.113 92 F HN 0.475 nan 8.300 nan 0.000 0.541 93 D N 5.627 125.785 120.400 -0.404 0.000 2.464 93 D HA 0.209 4.849 4.640 0.000 0.000 0.243 93 D C 0.994 177.021 176.300 -0.455 0.000 1.104 93 D CA -0.507 53.330 54.000 -0.271 0.000 0.883 93 D CB 0.662 41.370 40.800 -0.153 0.000 1.050 93 D HN 0.650 nan 8.370 nan 0.000 0.524 94 R N 1.498 121.830 120.500 -0.279 0.000 2.081 94 R HA -0.024 4.316 4.340 0.000 0.000 0.235 94 R C 0.283 176.590 176.300 0.012 0.000 1.131 94 R CA 0.728 56.777 56.100 -0.084 0.000 0.960 94 R CB -0.391 29.996 30.300 0.145 0.000 0.856 94 R HN 0.234 nan 8.270 nan 0.000 0.436 95 S N -0.536 115.117 115.700 -0.079 0.000 3.672 95 S HA -0.039 4.431 4.470 0.000 0.000 0.294 95 S C 0.801 175.150 174.600 -0.419 0.000 1.200 95 S CA 0.653 58.760 58.200 -0.154 0.000 0.837 95 S CB -1.812 61.395 63.200 0.012 0.000 0.972 95 S HN 1.061 nan 8.310 nan 0.000 0.583 96 G N -0.600 108.025 108.800 -0.291 0.000 2.162 96 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 96 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 96 G C -0.177 174.502 174.900 -0.369 0.000 0.976 96 G CA 0.374 45.276 45.100 -0.330 0.000 0.655 96 G HN 0.746 nan 8.290 nan 0.000 0.533 97 F N 1.176 121.178 119.950 0.087 0.000 2.421 97 F HA 0.579 5.106 4.527 0.000 0.000 0.337 97 F C 0.912 176.801 175.800 0.149 0.000 1.105 97 F CA -0.854 57.218 58.000 0.119 0.000 1.049 97 F CB 1.124 40.205 39.000 0.134 0.000 1.139 97 F HN 0.096 nan 8.300 nan 0.000 0.479 98 Q N 1.126 121.120 119.800 0.322 0.000 2.368 98 Q HA 0.087 4.427 4.340 0.000 0.000 0.237 98 Q C -0.921 175.206 176.000 0.211 0.000 0.987 98 Q CA -0.411 55.536 55.803 0.240 0.000 0.896 98 Q CB 0.917 29.814 28.738 0.265 0.000 1.241 98 Q HN 0.701 nan 8.270 nan 0.000 0.485 99 Y N 2.902 123.110 120.300 -0.154 0.000 2.736 99 Y HA 0.080 4.630 4.550 0.000 0.000 0.339 99 Y C -0.861 174.774 175.900 -0.440 0.000 1.301 99 Y CA -0.138 57.832 58.100 -0.217 0.000 1.676 99 Y CB -0.139 38.186 38.460 -0.225 0.000 1.725 99 Y HN 0.494 nan 8.280 nan 0.000 0.466 100 H N 1.013 120.043 119.070 -0.068 0.000 2.974 100 H HA 0.428 4.984 4.556 -0.000 0.000 0.366 100 H C 0.569 175.832 175.328 -0.109 0.000 1.155 100 H CA -0.352 55.647 56.048 -0.082 0.000 1.186 100 H CB 1.659 31.423 29.762 0.003 0.000 1.799 100 H HN 0.613 nan 8.280 nan 0.000 0.541 101 G N 2.098 110.899 108.800 0.003 0.000 2.543 101 G HA2 -0.371 3.589 3.960 0.000 0.000 0.286 101 G HA3 -0.371 3.589 3.960 0.000 0.000 0.286 101 G C 1.204 176.047 174.900 -0.095 0.000 1.153 101 G CA 0.589 45.667 45.100 -0.036 0.000 0.968 101 G HN 0.605 nan 8.290 nan 0.000 0.544 102 R N 0.302 120.757 120.500 -0.076 0.000 2.153 102 R HA 0.174 4.514 4.340 0.000 0.000 0.218 102 R C 2.720 178.970 176.300 -0.083 0.000 1.072 102 R CA 1.301 57.352 56.100 -0.081 0.000 0.990 102 R CB -0.331 29.924 30.300 -0.074 0.000 0.889 102 R HN 0.379 nan 8.270 nan 0.000 0.452 103 V N 1.099 120.967 119.914 -0.077 0.000 2.343 103 V HA -0.292 3.829 4.120 0.000 0.000 0.247 103 V C 2.461 178.384 176.094 -0.286 0.000 1.051 103 V CA 1.916 64.211 62.300 -0.010 0.000 1.036 103 V CB -0.638 31.254 31.823 0.115 0.000 0.654 103 V HN 0.360 nan 8.190 nan 0.000 0.451 104 Q N 0.311 119.754 119.800 -0.595 0.000 2.046 104 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 104 Q C 1.405 176.987 176.000 -0.697 0.000 0.975 104 Q CA 1.296 56.378 55.803 -1.203 0.000 0.836 104 Q CB -0.154 28.145 28.738 -0.731 0.000 0.896 104 Q HN 0.689 nan 8.270 nan 0.000 0.428 105 A N 0.101 122.733 122.820 -0.313 0.000 2.310 105 A HA 0.287 4.607 4.320 0.000 0.000 0.260 105 A C 0.563 178.100 177.584 -0.079 0.000 1.112 105 A CA 0.197 52.139 52.037 -0.158 0.000 0.804 105 A CB -0.040 18.901 19.000 -0.099 0.000 1.081 105 A HN 0.934 nan 8.150 nan 0.000 0.499 106 L N -4.255 116.955 121.223 -0.022 0.000 4.179 106 L HA -0.204 4.136 4.340 0.000 0.000 0.418 106 L C 0.447 177.376 176.870 0.100 0.000 1.168 106 L CA 2.481 57.348 54.840 0.045 0.000 0.972 106 L CB -2.360 39.736 42.059 0.063 0.000 2.005 106 L HN 1.968 nan 8.230 nan 0.000 0.935 107 A N -3.584 119.258 122.820 0.036 0.000 2.604 107 A HA 0.284 4.604 4.320 0.000 0.000 0.157 107 A C 1.348 178.895 177.584 -0.062 0.000 1.680 107 A CA 0.412 52.440 52.037 -0.016 0.000 1.227 107 A CB -0.175 18.697 19.000 -0.213 0.000 1.493 107 A HN 0.329 nan 8.150 nan 0.000 0.453 108 D N 0.363 120.748 120.400 -0.027 0.000 2.346 108 D HA 0.289 4.929 4.640 0.000 0.000 0.206 108 D C 1.623 177.936 176.300 0.021 0.000 1.001 108 D CA 1.089 55.086 54.000 -0.005 0.000 0.871 108 D CB 0.442 41.224 40.800 -0.030 0.000 0.943 108 D HN 0.448 nan 8.370 nan 0.000 0.518 109 A N 0.151 122.988 122.820 0.029 0.000 2.308 109 A HA 0.429 4.749 4.320 0.000 0.000 0.217 109 A C 1.777 179.404 177.584 0.072 0.000 1.216 109 A CA 0.599 52.658 52.037 0.038 0.000 0.864 109 A CB 0.221 19.236 19.000 0.025 0.000 0.902 109 A HN 0.115 nan 8.150 nan 0.000 0.499 110 A N -0.601 122.288 122.820 0.116 0.000 2.348 110 A HA 0.262 4.582 4.320 0.000 0.000 0.224 110 A C 1.782 179.490 177.584 0.206 0.000 1.227 110 A CA 0.069 52.214 52.037 0.179 0.000 0.885 110 A CB -0.073 19.111 19.000 0.306 0.000 0.933 110 A HN 0.400 nan 8.150 nan 0.000 0.506 111 R N -0.662 119.935 120.500 0.162 0.000 2.290 111 R HA 0.104 4.444 4.340 0.000 0.000 0.197 111 R C 1.570 177.921 176.300 0.084 0.000 0.913 111 R CA 0.548 56.736 56.100 0.147 0.000 1.040 111 R CB 0.274 30.640 30.300 0.111 0.000 0.992 111 R HN 0.406 nan 8.270 nan 0.000 0.500 112 E N 0.360 120.600 120.200 0.066 0.000 2.452 112 E HA 0.074 4.424 4.350 0.000 0.000 0.197 112 E C 0.849 177.472 176.600 0.039 0.000 1.022 112 E CA 0.357 56.782 56.400 0.042 0.000 0.890 112 E CB 0.602 30.321 29.700 0.032 0.000 0.918 112 E HN 0.253 nan 8.360 nan 0.000 0.496 113 A N -0.161 122.689 122.820 0.050 0.000 2.303 113 A HA 0.392 4.712 4.320 0.000 0.000 0.217 113 A C 1.517 179.119 177.584 0.030 0.000 1.205 113 A CA 0.759 52.819 52.037 0.039 0.000 0.875 113 A CB 0.020 19.050 19.000 0.050 0.000 0.910 113 A HN 0.280 nan 8.150 nan 0.000 0.501 114 G N -0.390 108.434 108.800 0.040 0.000 2.147 114 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 114 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 114 G C 0.077 174.976 174.900 -0.002 0.000 1.005 114 G CA 0.303 45.418 45.100 0.024 0.000 0.713 114 G HN 0.438 nan 8.290 nan 0.000 0.515 115 L N 0.091 121.308 121.223 -0.009 0.000 2.452 115 L HA 0.314 4.654 4.340 0.000 0.000 0.267 115 L C 0.823 177.554 176.870 -0.233 0.000 1.188 115 L CA -0.608 54.161 54.840 -0.117 0.000 0.821 115 L CB 0.494 42.473 42.059 -0.132 0.000 1.102 115 L HN 0.105 nan 8.230 nan 0.000 0.470 116 Q N 2.242 121.839 119.800 -0.339 0.000 2.288 116 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 116 Q C -0.972 174.672 176.000 -0.593 0.000 0.957 116 Q CA 0.356 55.976 55.803 -0.306 0.000 0.919 116 Q CB 1.151 29.776 28.738 -0.188 0.000 1.185 116 Q HN 0.304 nan 8.270 nan 0.000 0.408 117 F N 0.000 119.954 119.950 0.006 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 117 F CB 0.000 38.989 39.000 -0.017 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574