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 3jyw_1_8 DATA FIRST_RESID 3 DATA SEQUENCE GIREKKAEYF AKLREYLEEY KSLFVVGVDN VSSQQMHEVR KELRGRAVVL DATA SEQUENCE MGKNTMVRRA IRGFLSDLPD FEKLLPFVKG YVGFVFTNEP LTEIKNVIVS DATA SEQUENCE NRVAAPARAG AVAPEDIW 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.885 174.900 -0.025 0.000 0.946 3 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 4 I N 2.795 123.355 120.570 -0.016 0.000 2.775 4 I HA 0.083 4.253 4.170 0.000 0.000 0.290 4 I C 1.854 177.968 176.117 -0.004 0.000 1.203 4 I CA -0.389 60.908 61.300 -0.006 0.000 1.433 4 I CB 0.626 38.628 38.000 0.003 0.000 1.354 4 I HN 0.693 nan 8.210 nan 0.000 0.579 5 R N 4.283 124.786 120.500 0.005 0.000 2.299 5 R HA -0.061 4.279 4.340 0.000 0.000 0.197 5 R C 1.205 177.532 176.300 0.045 0.000 0.971 5 R CA 0.570 56.680 56.100 0.017 0.000 1.030 5 R CB -0.120 30.189 30.300 0.015 0.000 0.932 5 R HN 0.679 nan 8.270 nan 0.000 0.477 6 E N 2.144 122.368 120.200 0.040 0.000 2.152 6 E HA -0.119 4.231 4.350 0.000 0.000 0.192 6 E C 1.855 178.494 176.600 0.065 0.000 0.983 6 E CA 1.139 57.569 56.400 0.049 0.000 0.818 6 E CB 0.109 29.829 29.700 0.034 0.000 0.758 6 E HN 0.378 nan 8.360 nan 0.000 0.467 7 K N 0.543 120.978 120.400 0.058 0.000 1.985 7 K HA -0.161 4.159 4.320 0.000 0.000 0.210 7 K C 1.838 178.512 176.600 0.124 0.000 1.047 7 K CA 1.592 57.927 56.287 0.081 0.000 0.932 7 K CB -0.031 32.491 32.500 0.037 0.000 0.716 7 K HN -0.032 nan 8.250 nan 0.000 0.439 8 K N -0.046 120.394 120.400 0.068 0.000 2.217 8 K HA -0.045 4.275 4.320 0.000 0.000 0.202 8 K C 2.069 178.825 176.600 0.260 0.000 1.051 8 K CA 0.918 57.248 56.287 0.070 0.000 0.952 8 K CB 0.012 32.492 32.500 -0.034 0.000 0.736 8 K HN 0.219 nan 8.250 nan 0.000 0.453 9 A N 1.563 124.535 122.820 0.252 0.000 1.872 9 A HA -0.118 4.202 4.320 0.000 0.000 0.214 9 A C 1.890 179.616 177.584 0.236 0.000 1.187 9 A CA 1.140 53.400 52.037 0.373 0.000 0.614 9 A CB -0.117 19.015 19.000 0.220 0.000 0.826 9 A HN 0.091 nan 8.150 nan 0.000 0.442 10 E N -1.500 118.781 120.200 0.135 0.000 2.358 10 E HA -0.086 4.264 4.350 0.000 0.000 0.195 10 E C 1.469 178.101 176.600 0.054 0.000 1.010 10 E CA 0.403 56.824 56.400 0.035 0.000 0.856 10 E CB -0.225 29.489 29.700 0.024 0.000 0.795 10 E HN 0.773 nan 8.360 nan 0.000 0.504 11 Y N 0.869 121.192 120.300 0.040 0.000 2.092 11 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 11 Y C 2.230 178.159 175.900 0.048 0.000 1.126 11 Y CA 2.269 60.393 58.100 0.041 0.000 1.111 11 Y CB -0.522 37.989 38.460 0.085 0.000 0.987 11 Y HN 0.119 nan 8.280 nan 0.000 0.489 12 F N -0.517 119.539 119.950 0.177 0.000 2.365 12 F HA 0.032 4.559 4.527 0.000 0.000 0.300 12 F C 1.960 177.760 175.800 -0.000 0.000 1.090 12 F CA 0.837 58.883 58.000 0.077 0.000 1.408 12 F CB -0.779 38.267 39.000 0.077 0.000 1.060 12 F HN -0.013 nan 8.300 nan 0.000 0.534 13 A N 0.640 123.131 122.820 -0.548 0.000 1.968 13 A HA -0.074 4.246 4.320 0.000 0.000 0.217 13 A C 2.112 179.504 177.584 -0.320 0.000 1.169 13 A CA 1.441 53.155 52.037 -0.539 0.000 0.638 13 A CB -0.566 18.162 19.000 -0.454 0.000 0.812 13 A HN 0.345 nan 8.150 nan 0.000 0.446 14 K N 0.125 120.335 120.400 -0.316 0.000 2.103 14 K HA 0.119 4.439 4.320 0.000 0.000 0.204 14 K C 1.643 177.882 176.600 -0.602 0.000 1.052 14 K CA 0.982 56.988 56.287 -0.469 0.000 0.945 14 K CB -0.441 31.737 32.500 -0.538 0.000 0.722 14 K HN 0.491 nan 8.250 nan 0.000 0.443 15 L N -0.156 120.849 121.223 -0.362 0.000 2.156 15 L HA -0.016 4.324 4.340 0.000 0.000 0.208 15 L C 2.588 179.458 176.870 -0.000 0.000 1.095 15 L CA 0.935 55.683 54.840 -0.154 0.000 0.770 15 L CB -0.405 41.609 42.059 -0.075 0.000 0.914 15 L HN 0.168 nan 8.230 nan 0.000 0.439 16 R N 0.895 121.382 120.500 -0.023 0.000 2.073 16 R HA -0.169 4.171 4.340 0.000 0.000 0.234 16 R C 2.120 178.511 176.300 0.153 0.000 1.134 16 R CA 1.636 57.809 56.100 0.121 0.000 0.952 16 R CB -0.041 30.264 30.300 0.008 0.000 0.850 16 R HN 0.406 nan 8.270 nan 0.000 0.433 17 E N -0.658 119.559 120.200 0.027 0.000 2.110 17 E HA -0.208 4.142 4.350 0.000 0.000 0.193 17 E C 1.860 178.621 176.600 0.267 0.000 0.988 17 E CA 1.147 57.596 56.400 0.082 0.000 0.804 17 E CB -0.110 29.588 29.700 -0.002 0.000 0.745 17 E HN 0.399 nan 8.360 nan 0.000 0.458 18 Y N -0.005 120.380 120.300 0.142 0.000 2.242 18 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 18 Y C 2.133 178.260 175.900 0.378 0.000 1.137 18 Y CA 0.454 58.680 58.100 0.210 0.000 1.181 18 Y CB -0.523 38.044 38.460 0.179 0.000 0.989 18 Y HN 0.092 nan 8.280 nan 0.000 0.527 19 L N 0.069 121.590 121.223 0.497 0.000 2.270 19 L HA 0.012 4.352 4.340 0.000 0.000 0.210 19 L C 1.901 179.015 176.870 0.407 0.000 1.104 19 L CA 1.354 56.319 54.840 0.209 0.000 0.804 19 L CB -0.473 41.367 42.059 -0.365 0.000 0.937 19 L HN 0.069 nan 8.230 nan 0.000 0.450 20 E N -0.607 119.890 120.200 0.495 0.000 2.107 20 E HA -0.241 4.109 4.350 0.000 0.000 0.191 20 E C 1.844 178.603 176.600 0.265 0.000 0.982 20 E CA 1.085 57.705 56.400 0.365 0.000 0.809 20 E CB 0.053 29.834 29.700 0.135 0.000 0.756 20 E HN 0.564 nan 8.360 nan 0.000 0.459 21 E N -0.393 119.971 120.200 0.274 0.000 2.106 21 E HA -0.145 4.205 4.350 0.000 0.000 0.192 21 E C 0.383 177.166 176.600 0.305 0.000 0.984 21 E CA 0.656 57.201 56.400 0.241 0.000 0.806 21 E CB 0.182 30.016 29.700 0.224 0.000 0.750 21 E HN 0.064 nan 8.360 nan 0.000 0.458 22 Y N -0.597 119.820 120.300 0.194 0.000 2.534 22 Y HA 0.211 4.761 4.550 0.000 0.000 0.338 22 Y C 0.987 176.987 175.900 0.167 0.000 1.279 22 Y CA -0.207 57.997 58.100 0.174 0.000 1.436 22 Y CB 0.866 39.466 38.460 0.233 0.000 1.573 22 Y HN -0.276 nan 8.280 nan 0.000 0.567 23 K N -0.459 119.746 120.400 -0.325 0.000 2.537 23 K HA 0.200 4.520 4.320 0.000 0.000 0.216 23 K C -0.230 176.337 176.600 -0.055 0.000 1.349 23 K CA 0.629 56.775 56.287 -0.235 0.000 0.841 23 K CB -0.416 31.831 32.500 -0.422 0.000 1.659 23 K HN 0.533 nan 8.250 nan 0.000 0.435 24 S N 0.752 116.401 115.700 -0.085 0.000 2.672 24 S HA 0.661 5.131 4.470 0.000 0.000 0.276 24 S C -0.408 174.337 174.600 0.241 0.000 1.207 24 S CA -0.691 57.579 58.200 0.116 0.000 1.002 24 S CB 1.096 64.366 63.200 0.118 0.000 0.998 24 S HN 0.087 nan 8.310 nan 0.000 0.542 25 L N 0.536 121.877 121.223 0.197 0.000 2.359 25 L HA 0.891 5.231 4.340 0.000 0.000 0.256 25 L C -1.670 175.328 176.870 0.214 0.000 1.026 25 L CA -0.891 54.043 54.840 0.156 0.000 0.828 25 L CB 2.178 44.225 42.059 -0.019 0.000 1.406 25 L HN 0.923 nan 8.230 nan 0.000 0.413 26 F N 2.849 122.805 119.950 0.009 0.000 2.651 26 F HA 0.524 5.051 4.527 0.000 0.000 0.327 26 F C -1.414 174.336 175.800 -0.084 0.000 1.133 26 F CA -0.788 57.171 58.000 -0.068 0.000 1.076 26 F CB 1.165 40.157 39.000 -0.013 0.000 1.315 26 F HN 0.422 nan 8.300 nan 0.000 0.499 27 V N 5.168 124.708 119.914 -0.624 0.000 2.509 27 V HA 0.795 4.915 4.120 0.000 0.000 0.284 27 V C -0.966 174.793 176.094 -0.559 0.000 1.047 27 V CA -0.404 61.573 62.300 -0.539 0.000 0.952 27 V CB 1.143 32.634 31.823 -0.552 0.000 0.988 27 V HN 0.642 nan 8.190 nan 0.000 0.469 28 V N 4.638 124.390 119.914 -0.270 0.000 2.686 28 V HA 0.678 4.798 4.120 0.000 0.000 0.295 28 V C 1.088 177.101 176.094 -0.135 0.000 1.057 28 V CA 0.362 62.610 62.300 -0.087 0.000 1.012 28 V CB 1.480 33.316 31.823 0.022 0.000 1.006 28 V HN 1.207 nan 8.190 nan 0.000 0.477 29 G N 2.048 110.811 108.800 -0.062 0.000 2.603 29 G HA2 0.456 4.416 3.960 0.000 0.000 0.324 29 G HA3 0.456 4.416 3.960 0.000 0.000 0.324 29 G C -0.735 174.165 174.900 -0.001 0.000 1.178 29 G CA -0.293 44.781 45.100 -0.044 0.000 1.023 29 G HN 0.661 nan 8.290 nan 0.000 0.482 30 V N 3.432 123.353 119.914 0.011 0.000 2.284 30 V HA 0.320 4.440 4.120 0.000 0.000 0.260 30 V C -0.647 175.467 176.094 0.033 0.000 1.084 30 V CA -0.604 61.711 62.300 0.025 0.000 0.894 30 V CB 0.391 32.236 31.823 0.036 0.000 1.119 30 V HN 0.585 nan 8.190 nan 0.000 0.484 31 D N 5.930 126.339 120.400 0.014 0.000 2.683 31 D HA 0.306 4.946 4.640 0.000 0.000 0.309 31 D C -0.458 175.835 176.300 -0.011 0.000 1.238 31 D CA -0.071 53.936 54.000 0.012 0.000 0.936 31 D CB 0.136 40.948 40.800 0.020 0.000 1.001 31 D HN 0.861 nan 8.370 nan 0.000 0.505 32 N N -0.538 118.136 118.700 -0.044 0.000 3.996 32 N HA -0.154 4.586 4.740 0.000 0.000 0.296 32 N C -0.415 175.075 175.510 -0.034 0.000 2.150 32 N CA 0.180 53.197 53.050 -0.056 0.000 2.698 32 N CB -0.203 38.257 38.487 -0.046 0.000 0.443 32 N HN 0.056 nan 8.380 nan 0.000 0.615 33 V N -0.484 119.406 119.914 -0.039 0.000 4.198 33 V HA 0.917 5.037 4.120 0.000 0.000 0.288 33 V C 0.453 176.536 176.094 -0.019 0.000 1.363 33 V CA -0.411 61.876 62.300 -0.022 0.000 0.908 33 V CB 1.833 33.645 31.823 -0.019 0.000 1.293 33 V HN 0.757 nan 8.190 nan 0.000 0.463 34 S N -1.331 114.362 115.700 -0.011 0.000 2.482 34 S HA 0.376 4.846 4.470 0.000 0.000 0.295 34 S C 0.117 174.718 174.600 0.002 0.000 1.038 34 S CA 0.285 58.480 58.200 -0.007 0.000 0.968 34 S CB 0.765 63.962 63.200 -0.005 0.000 1.182 34 S HN 1.082 nan 8.310 nan 0.000 0.441 35 S N 3.422 119.124 115.700 0.004 0.000 4.117 35 S HA -0.398 4.072 4.470 0.000 0.000 0.538 35 S C 2.021 176.638 174.600 0.027 0.000 0.983 35 S CA 2.248 60.456 58.200 0.014 0.000 3.437 35 S CB -1.179 62.028 63.200 0.012 0.000 2.298 35 S HN 1.105 nan 8.310 nan 0.000 0.460 36 Q N 1.420 121.237 119.800 0.028 0.000 2.368 36 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 36 Q C 1.480 177.506 176.000 0.044 0.000 0.982 36 Q CA 1.624 57.450 55.803 0.039 0.000 0.884 36 Q CB -0.433 28.319 28.738 0.024 0.000 0.933 36 Q HN 0.727 nan 8.270 nan 0.000 0.460 37 Q N -0.494 119.322 119.800 0.028 0.000 2.432 37 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 37 Q C 1.954 177.964 176.000 0.017 0.000 0.945 37 Q CA 0.413 56.229 55.803 0.021 0.000 0.924 37 Q CB 0.000 28.745 28.738 0.012 0.000 1.016 37 Q HN 0.467 nan 8.270 nan 0.000 0.503 38 M N -0.572 119.038 119.600 0.017 0.000 2.098 38 M HA -0.125 4.355 4.480 0.000 0.000 0.262 38 M C 1.872 178.150 176.300 -0.036 0.000 1.072 38 M CA 1.364 56.657 55.300 -0.011 0.000 1.133 38 M CB -0.737 31.854 32.600 -0.015 0.000 1.344 38 M HN 0.237 nan 8.290 nan 0.000 0.414 39 H N 0.288 119.357 119.070 -0.002 0.000 2.529 39 H HA 0.017 4.573 4.556 0.000 0.000 0.277 39 H C 1.686 177.010 175.328 -0.008 0.000 0.999 39 H CA 0.832 56.877 56.048 -0.005 0.000 1.256 39 H CB 0.303 30.061 29.762 -0.006 0.000 1.402 39 H HN 0.328 nan 8.280 nan 0.000 0.566 40 E N 0.277 120.537 120.200 0.100 0.000 2.268 40 E HA -0.075 4.276 4.350 0.000 0.000 0.195 40 E C 2.282 178.899 176.600 0.029 0.000 0.995 40 E CA 0.242 56.677 56.400 0.059 0.000 0.836 40 E CB 0.345 30.067 29.700 0.038 0.000 0.763 40 E HN 0.286 nan 8.360 nan 0.000 0.491 41 V N 1.014 120.930 119.914 0.004 0.000 2.255 41 V HA -0.228 3.892 4.120 0.000 0.000 0.243 41 V C 2.359 178.438 176.094 -0.026 0.000 1.038 41 V CA 1.615 63.905 62.300 -0.015 0.000 1.008 41 V CB -0.433 31.374 31.823 -0.027 0.000 0.645 41 V HN 0.166 nan 8.190 nan 0.000 0.449 42 R N 0.759 121.223 120.500 -0.060 0.000 2.103 42 R HA -0.249 4.091 4.340 0.000 0.000 0.242 42 R C 2.334 178.640 176.300 0.010 0.000 1.142 42 R CA 2.022 58.075 56.100 -0.080 0.000 0.960 42 R CB -0.435 29.695 30.300 -0.283 0.000 0.858 42 R HN 0.589 nan 8.270 nan 0.000 0.439 43 K N 1.291 121.740 120.400 0.082 0.000 2.288 43 K HA -0.099 4.221 4.320 0.000 0.000 0.201 43 K C 1.352 177.965 176.600 0.021 0.000 1.048 43 K CA 1.459 57.789 56.287 0.072 0.000 0.956 43 K CB 0.163 32.711 32.500 0.079 0.000 0.746 43 K HN 0.191 nan 8.250 nan 0.000 0.461 44 E N 0.094 120.298 120.200 0.006 0.000 2.285 44 E HA -0.068 4.282 4.350 0.000 0.000 0.194 44 E C 0.994 177.579 176.600 -0.025 0.000 0.997 44 E CA 0.468 56.862 56.400 -0.010 0.000 0.845 44 E CB 0.025 29.717 29.700 -0.015 0.000 0.782 44 E HN 0.210 nan 8.360 nan 0.000 0.491 45 L N -0.210 120.994 121.223 -0.032 0.000 2.242 45 L HA 0.152 4.492 4.340 0.000 0.000 0.202 45 L C 0.683 177.525 176.870 -0.047 0.000 1.217 45 L CA 0.148 54.958 54.840 -0.050 0.000 1.714 45 L CB -0.286 41.732 42.059 -0.068 0.000 1.482 45 L HN -0.078 nan 8.230 nan 0.000 0.853 46 R N -0.870 119.598 120.500 -0.053 0.000 1.654 46 R HA -0.059 4.281 4.340 0.000 0.000 0.396 46 R C -0.062 176.201 176.300 -0.061 0.000 1.258 46 R CA 0.403 56.475 56.100 -0.047 0.000 1.036 46 R CB -1.324 28.964 30.300 -0.020 0.000 3.126 46 R HN 0.886 nan 8.270 nan 0.000 0.490 47 G N 3.096 111.847 108.800 -0.083 0.000 2.467 47 G HA2 0.055 4.015 3.960 0.000 0.000 0.103 47 G HA3 0.055 4.015 3.960 0.000 0.000 0.103 47 G C -0.856 173.968 174.900 -0.127 0.000 1.456 47 G CA -0.136 44.910 45.100 -0.090 0.000 1.071 47 G HN 0.413 nan 8.290 nan 0.000 0.307 48 R N 1.145 121.544 120.500 -0.169 0.000 2.797 48 R HA 0.702 5.042 4.340 0.000 0.000 0.274 48 R C -0.460 175.662 176.300 -0.297 0.000 1.652 48 R CA 0.522 56.477 56.100 -0.242 0.000 1.175 48 R CB 0.991 31.137 30.300 -0.257 0.000 1.283 48 R HN 0.807 nan 8.270 nan 0.000 0.513 49 A N 1.327 123.979 122.820 -0.281 0.000 2.578 49 A HA 0.810 5.130 4.320 0.000 0.000 0.255 49 A C -0.852 176.517 177.584 -0.359 0.000 1.251 49 A CA -0.471 51.388 52.037 -0.298 0.000 0.882 49 A CB 1.662 20.548 19.000 -0.190 0.000 1.416 49 A HN 0.185 nan 8.150 nan 0.000 0.462 50 V N 1.268 120.982 119.914 -0.333 0.000 2.380 50 V HA 0.443 4.563 4.120 0.000 0.000 0.272 50 V C -0.907 175.105 176.094 -0.136 0.000 1.011 50 V CA -0.201 61.886 62.300 -0.356 0.000 0.826 50 V CB 0.806 32.183 31.823 -0.743 0.000 1.040 50 V HN 1.015 nan 8.190 nan 0.000 0.441 51 V N 3.124 122.977 119.914 -0.102 0.000 2.546 51 V HA 0.543 4.663 4.120 0.000 0.000 0.260 51 V C -0.318 175.743 176.094 -0.055 0.000 0.933 51 V CA -0.116 62.155 62.300 -0.048 0.000 0.994 51 V CB 0.701 32.492 31.823 -0.055 0.000 1.160 51 V HN 0.500 nan 8.190 nan 0.000 0.523 52 L N 1.227 122.438 121.223 -0.021 0.000 2.790 52 L HA 0.751 5.091 4.340 0.000 0.000 0.219 52 L C 0.230 177.124 176.870 0.039 0.000 2.006 52 L CA -0.795 54.042 54.840 -0.004 0.000 2.500 52 L CB 2.030 44.090 42.059 0.001 0.000 2.732 52 L HN 0.501 nan 8.230 nan 0.000 0.605 53 M N -1.841 117.803 119.600 0.072 0.000 2.970 53 M HA 0.667 5.148 4.480 0.000 0.000 0.284 53 M C -1.608 174.787 176.300 0.158 0.000 1.254 53 M CA -0.483 54.886 55.300 0.115 0.000 0.744 53 M CB 2.561 35.222 32.600 0.103 0.000 1.758 53 M HN 0.464 nan 8.290 nan 0.000 0.428 54 G N 1.630 110.546 108.800 0.193 0.000 2.351 54 G HA2 0.122 4.082 3.960 0.000 0.000 0.296 54 G HA3 0.122 4.082 3.960 0.000 0.000 0.296 54 G C -2.061 172.980 174.900 0.235 0.000 1.685 54 G CA -0.943 44.320 45.100 0.272 0.000 0.936 54 G HN 0.695 nan 8.290 nan 0.000 0.714 55 K N 1.004 121.493 120.400 0.150 0.000 2.451 55 K HA 0.081 4.401 4.320 0.000 0.000 0.280 55 K C 1.456 178.103 176.600 0.079 0.000 1.020 55 K CA -0.170 56.149 56.287 0.053 0.000 1.008 55 K CB 0.406 32.876 32.500 -0.050 0.000 0.917 55 K HN 0.526 nan 8.250 nan 0.000 0.478 56 N N 1.476 120.209 118.700 0.056 0.000 2.244 56 N HA -0.144 4.596 4.740 0.000 0.000 0.183 56 N C 1.279 176.826 175.510 0.062 0.000 1.016 56 N CA 1.192 54.292 53.050 0.084 0.000 0.866 56 N CB 0.249 38.750 38.487 0.024 0.000 0.980 56 N HN 0.595 nan 8.380 nan 0.000 0.430 57 T N 0.597 115.155 114.554 0.006 0.000 2.915 57 T HA -0.006 4.344 4.350 0.000 0.000 0.269 57 T C 1.986 176.668 174.700 -0.031 0.000 1.071 57 T CA 0.885 62.972 62.100 -0.022 0.000 1.132 57 T CB 0.083 68.922 68.868 -0.049 0.000 0.878 57 T HN 0.212 nan 8.240 nan 0.000 0.479 58 M N -0.227 119.366 119.600 -0.010 0.000 2.193 58 M HA 0.093 4.573 4.480 0.000 0.000 0.265 58 M C 2.421 178.800 176.300 0.132 0.000 1.071 58 M CA 0.944 56.259 55.300 0.025 0.000 1.140 58 M CB -0.412 32.183 32.600 -0.009 0.000 1.369 58 M HN 0.128 nan 8.290 nan 0.000 0.423 59 V N 0.444 120.450 119.914 0.153 0.000 2.871 59 V HA -0.109 4.011 4.120 0.000 0.000 0.256 59 V C 2.158 178.279 176.094 0.045 0.000 1.082 59 V CA 1.452 63.807 62.300 0.091 0.000 1.105 59 V CB -0.475 31.382 31.823 0.057 0.000 0.713 59 V HN 0.381 nan 8.190 nan 0.000 0.473 60 R N -0.320 120.223 120.500 0.072 0.000 2.096 60 R HA -0.141 4.199 4.340 0.000 0.000 0.235 60 R C 2.446 178.767 176.300 0.034 0.000 1.127 60 R CA 1.770 57.905 56.100 0.058 0.000 0.968 60 R CB -0.261 30.062 30.300 0.039 0.000 0.861 60 R HN 0.323 nan 8.270 nan 0.000 0.440 61 R N 0.071 120.571 120.500 -0.001 0.000 2.119 61 R HA 0.062 4.402 4.340 0.000 0.000 0.222 61 R C 1.875 178.278 176.300 0.170 0.000 1.088 61 R CA 1.316 57.388 56.100 -0.048 0.000 0.984 61 R CB -0.214 29.859 30.300 -0.379 0.000 0.884 61 R HN 0.226 nan 8.270 nan 0.000 0.447 62 A N 0.617 123.581 122.820 0.241 0.000 1.873 62 A HA -0.100 4.220 4.320 0.000 0.000 0.215 62 A C 1.945 179.618 177.584 0.148 0.000 1.186 62 A CA 1.627 53.834 52.037 0.285 0.000 0.616 62 A CB -0.597 18.478 19.000 0.125 0.000 0.823 62 A HN 0.422 nan 8.150 nan 0.000 0.442 63 I N -3.286 117.290 120.570 0.010 0.000 2.761 63 I HA 0.046 4.216 4.170 0.000 0.000 0.261 63 I C 2.025 178.222 176.117 0.134 0.000 1.198 63 I CA 1.343 62.610 61.300 -0.055 0.000 1.482 63 I CB -0.314 37.582 38.000 -0.173 0.000 1.100 63 I HN 0.126 nan 8.210 nan 0.000 0.445 64 R N 2.054 122.642 120.500 0.147 0.000 2.066 64 R HA 0.146 4.486 4.340 0.000 0.000 0.224 64 R C 1.493 177.913 176.300 0.199 0.000 1.122 64 R CA 1.305 57.499 56.100 0.156 0.000 0.974 64 R CB -0.675 29.686 30.300 0.103 0.000 0.871 64 R HN 0.472 nan 8.270 nan 0.000 0.435 65 G N 0.822 109.763 108.800 0.235 0.000 3.717 65 G HA2 0.132 4.092 3.960 0.000 0.000 0.258 65 G HA3 0.132 4.092 3.960 0.000 0.000 0.258 65 G C 0.081 175.141 174.900 0.267 0.000 1.088 65 G CA -0.482 44.769 45.100 0.251 0.000 1.737 65 G HN 0.236 nan 8.290 nan 0.000 0.648 66 F N 1.852 121.861 119.950 0.098 0.000 2.293 66 F HA 0.445 4.972 4.527 0.000 0.000 0.256 66 F C 0.940 176.777 175.800 0.062 0.000 1.142 66 F CA -0.439 57.611 58.000 0.082 0.000 1.041 66 F CB -0.082 39.009 39.000 0.153 0.000 1.070 66 F HN 0.056 nan 8.300 nan 0.000 0.570 67 L N 1.288 122.455 121.223 -0.094 0.000 3.546 67 L HA -0.207 4.133 4.340 0.000 0.000 0.668 67 L C 1.080 177.710 176.870 -0.401 0.000 1.139 67 L CA 0.864 55.603 54.840 -0.167 0.000 1.122 67 L CB -2.092 39.935 42.059 -0.053 0.000 1.545 67 L HN 0.415 nan 8.230 nan 0.000 0.851 68 S N -0.433 114.928 115.700 -0.565 0.000 2.356 68 S HA -0.046 4.424 4.470 0.000 0.000 0.219 68 S C 1.182 175.673 174.600 -0.182 0.000 1.036 68 S CA 1.113 59.046 58.200 -0.445 0.000 0.965 68 S CB 0.287 63.246 63.200 -0.401 0.000 0.864 68 S HN 0.774 nan 8.310 nan 0.000 0.471 69 D N -0.283 120.058 120.400 -0.098 0.000 2.626 69 D HA 0.165 4.805 4.640 0.000 0.000 0.260 69 D C 1.465 177.739 176.300 -0.044 0.000 1.281 69 D CA 0.414 54.383 54.000 -0.051 0.000 1.098 69 D CB -0.403 40.383 40.800 -0.022 0.000 0.923 69 D HN 0.298 nan 8.370 nan 0.000 0.233 70 L N -0.251 120.960 121.223 -0.020 0.000 2.435 70 L HA 0.407 4.747 4.340 0.000 0.000 0.195 70 L C -1.788 175.088 176.870 0.011 0.000 1.072 70 L CA 0.116 54.951 54.840 -0.009 0.000 0.833 70 L CB -1.092 40.965 42.059 -0.005 0.000 1.081 70 L HN 0.106 nan 8.230 nan 0.000 0.485 71 P HA 0.219 nan 4.420 nan 0.000 0.274 71 P C -1.057 176.314 177.300 0.119 0.000 1.256 71 P CA -0.368 62.758 63.100 0.044 0.000 0.795 71 P CB 0.350 32.054 31.700 0.007 0.000 1.038 72 D N -0.165 120.329 120.400 0.158 0.000 2.390 72 D HA 0.142 4.782 4.640 0.000 0.000 0.279 72 D C -0.659 175.762 176.300 0.201 0.000 1.193 72 D CA -0.131 54.062 54.000 0.322 0.000 1.112 72 D CB -0.488 40.474 40.800 0.270 0.000 1.182 72 D HN 0.126 nan 8.370 nan 0.000 0.569 73 F N 0.857 120.825 119.950 0.030 0.000 2.351 73 F HA 0.254 4.781 4.527 0.000 0.000 0.362 73 F C 0.322 176.122 175.800 0.000 0.000 1.131 73 F CA -0.523 57.427 58.000 -0.084 0.000 1.187 73 F CB 0.206 39.061 39.000 -0.241 0.000 1.434 73 F HN 0.042 nan 8.300 nan 0.000 0.553 74 E N 2.965 123.170 120.200 0.008 0.000 2.366 74 E HA 0.197 4.547 4.350 0.000 0.000 0.266 74 E C 0.240 176.908 176.600 0.113 0.000 1.051 74 E CA -0.465 55.971 56.400 0.060 0.000 0.884 74 E CB 0.553 30.264 29.700 0.020 0.000 1.006 74 E HN 0.314 nan 8.360 nan 0.000 0.417 75 K N 0.431 120.921 120.400 0.150 0.000 3.209 75 K HA -0.226 4.094 4.320 0.000 0.000 0.289 75 K C 0.356 177.165 176.600 0.348 0.000 1.191 75 K CA 0.331 56.749 56.287 0.218 0.000 0.851 75 K CB -1.431 31.205 32.500 0.228 0.000 1.242 75 K HN 0.422 nan 8.250 nan 0.000 0.480 76 L N -0.380 121.020 121.223 0.295 0.000 2.249 76 L HA 0.164 4.504 4.340 0.000 0.000 0.207 76 L C 1.381 178.457 176.870 0.344 0.000 1.090 76 L CA 1.139 56.179 54.840 0.334 0.000 0.802 76 L CB -0.012 42.187 42.059 0.234 0.000 0.947 76 L HN 0.260 nan 8.230 nan 0.000 0.453 77 L N 0.309 121.672 121.223 0.234 0.000 2.079 77 L HA -0.126 4.214 4.340 0.000 0.000 0.210 77 L C -0.495 176.469 176.870 0.157 0.000 1.081 77 L CA 1.799 56.741 54.840 0.169 0.000 0.752 77 L CB -2.104 40.025 42.059 0.117 0.000 0.896 77 L HN 0.223 nan 8.230 nan 0.000 0.433 78 P HA -0.082 nan 4.420 nan 0.000 0.234 78 P C 1.221 178.542 177.300 0.035 0.000 1.167 78 P CA 1.136 64.298 63.100 0.104 0.000 0.763 78 P CB 0.006 31.768 31.700 0.104 0.000 0.835 79 F N -0.730 119.206 119.950 -0.023 0.000 2.220 79 F HA -0.007 4.520 4.527 0.000 0.000 0.290 79 F C 1.245 176.935 175.800 -0.184 0.000 1.080 79 F CA 0.396 58.248 58.000 -0.246 0.000 1.318 79 F CB -0.507 38.280 39.000 -0.354 0.000 1.063 79 F HN -0.332 nan 8.300 nan 0.000 0.498 80 V N -0.247 119.724 119.914 0.095 0.000 2.284 80 V HA 0.528 4.649 4.120 0.000 0.000 0.260 80 V C -0.577 175.520 176.094 0.006 0.000 1.084 80 V CA -0.405 61.889 62.300 -0.010 0.000 0.894 80 V CB 0.008 31.827 31.823 -0.006 0.000 1.119 80 V HN -0.010 nan 8.190 nan 0.000 0.484 81 K N 3.095 123.480 120.400 -0.025 0.000 2.546 81 K HA 0.791 5.111 4.320 0.000 0.000 0.264 81 K C 0.161 176.722 176.600 -0.064 0.000 0.937 81 K CA 0.232 56.497 56.287 -0.037 0.000 0.833 81 K CB 1.977 34.469 32.500 -0.013 0.000 1.378 81 K HN 1.357 nan 8.250 nan 0.000 0.432 82 G N 0.976 109.704 108.800 -0.120 0.000 2.725 82 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 82 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 82 G C -1.182 173.576 174.900 -0.237 0.000 1.357 82 G CA -0.762 44.238 45.100 -0.165 0.000 0.866 82 G HN 0.379 nan 8.290 nan 0.000 0.548 83 Y N -0.576 119.710 120.300 -0.023 0.000 2.697 83 Y HA 0.467 5.017 4.550 0.000 0.000 0.349 83 Y C 1.155 177.019 175.900 -0.060 0.000 1.120 83 Y CA 0.740 58.822 58.100 -0.030 0.000 1.468 83 Y CB 0.558 39.007 38.460 -0.018 0.000 1.182 83 Y HN 0.693 nan 8.280 nan 0.000 0.525 84 V N 2.098 122.002 119.914 -0.016 0.000 3.202 84 V HA 0.961 5.081 4.120 0.000 0.000 0.306 84 V C -0.299 175.674 176.094 -0.202 0.000 1.283 84 V CA -0.165 62.055 62.300 -0.133 0.000 1.065 84 V CB 2.418 34.121 31.823 -0.201 0.000 1.079 84 V HN 0.764 nan 8.190 nan 0.000 0.448 85 G N 0.549 109.125 108.800 -0.374 0.000 2.782 85 G HA2 0.767 4.727 3.960 0.000 0.000 0.304 85 G HA3 0.767 4.727 3.960 0.000 0.000 0.304 85 G C -2.027 172.408 174.900 -0.775 0.000 1.315 85 G CA -0.521 44.349 45.100 -0.383 0.000 0.791 85 G HN 0.601 nan 8.290 nan 0.000 0.519 86 F N -1.937 118.058 119.950 0.074 0.000 2.692 86 F HA 0.803 5.330 4.527 0.000 0.000 0.320 86 F C -0.426 175.481 175.800 0.177 0.000 1.123 86 F CA -0.924 57.155 58.000 0.131 0.000 0.961 86 F CB 2.507 41.654 39.000 0.245 0.000 1.383 86 F HN 0.443 nan 8.300 nan 0.000 0.483 87 V N 2.616 122.826 119.914 0.495 0.000 2.775 87 V HA 0.612 4.732 4.120 0.000 0.000 0.295 87 V C -1.729 174.621 176.094 0.426 0.000 1.226 87 V CA -0.603 61.883 62.300 0.310 0.000 0.934 87 V CB 1.480 33.407 31.823 0.174 0.000 1.056 87 V HN 0.751 nan 8.190 nan 0.000 0.436 88 F N 2.715 122.665 119.950 0.001 0.000 3.918 88 F HA 0.860 5.387 4.527 0.000 0.000 0.324 88 F C 0.325 175.890 175.800 -0.391 0.000 1.247 88 F CA -0.155 57.826 58.000 -0.032 0.000 0.926 88 F CB 0.580 39.640 39.000 0.100 0.000 1.731 88 F HN 1.083 nan 8.300 nan 0.000 0.512 89 T N -0.176 114.118 114.554 -0.433 0.000 0.541 89 T HA -0.223 4.128 4.350 0.000 0.000 0.774 89 T C -0.776 173.206 174.700 -1.197 0.000 0.992 89 T CA 0.259 61.922 62.100 -0.728 0.000 4.077 89 T CB -1.482 67.046 68.868 -0.567 0.000 2.303 89 T HN 0.904 nan 8.240 nan 0.000 0.398 90 N N 2.674 121.005 118.700 -0.616 0.000 2.918 90 N HA 0.454 5.194 4.740 0.000 0.000 0.247 90 N C -0.351 175.026 175.510 -0.220 0.000 1.117 90 N CA -0.225 52.621 53.050 -0.340 0.000 1.005 90 N CB 0.988 39.446 38.487 -0.049 0.000 1.297 90 N HN 0.606 nan 8.380 nan 0.000 0.513 91 E N 1.594 121.657 120.200 -0.228 0.000 2.393 91 E HA 0.503 4.853 4.350 0.000 0.000 0.273 91 E C -2.631 173.950 176.600 -0.031 0.000 0.918 91 E CA -2.129 54.208 56.400 -0.105 0.000 0.773 91 E CB 1.997 31.624 29.700 -0.122 0.000 1.275 91 E HN 0.097 nan 8.360 nan 0.000 0.451 92 P HA 0.069 nan 4.420 nan 0.000 0.272 92 P C 0.631 177.986 177.300 0.092 0.000 1.223 92 P CA -0.079 63.067 63.100 0.076 0.000 0.784 92 P CB 0.819 32.544 31.700 0.042 0.000 0.923 93 L N 1.653 122.960 121.223 0.140 0.000 1.988 93 L HA -0.156 4.184 4.340 0.000 0.000 0.207 93 L C 2.426 179.339 176.870 0.073 0.000 1.071 93 L CA 2.177 57.117 54.840 0.168 0.000 0.744 93 L CB -0.788 41.343 42.059 0.121 0.000 0.893 93 L HN 0.400 nan 8.230 nan 0.000 0.433 94 T N -1.271 113.302 114.554 0.031 0.000 2.951 94 T HA -0.105 4.245 4.350 0.000 0.000 0.268 94 T C 1.678 176.362 174.700 -0.027 0.000 1.073 94 T CA 0.897 62.994 62.100 -0.006 0.000 1.134 94 T CB -0.098 68.767 68.868 -0.004 0.000 0.884 94 T HN 0.340 nan 8.240 nan 0.000 0.479 95 E N 1.204 121.396 120.200 -0.015 0.000 2.072 95 E HA -0.031 4.319 4.350 0.000 0.000 0.191 95 E C 2.215 178.786 176.600 -0.049 0.000 0.985 95 E CA 0.881 57.265 56.400 -0.028 0.000 0.801 95 E CB -0.443 29.247 29.700 -0.018 0.000 0.750 95 E HN 0.556 nan 8.360 nan 0.000 0.452 96 I N 0.788 121.329 120.570 -0.047 0.000 2.226 96 I HA -0.274 3.896 4.170 0.000 0.000 0.245 96 I C 2.449 178.490 176.117 -0.125 0.000 1.100 96 I CA 1.191 62.448 61.300 -0.072 0.000 1.374 96 I CB -0.136 37.832 38.000 -0.054 0.000 1.057 96 I HN 0.021 nan 8.210 nan 0.000 0.413 97 K N 1.365 121.675 120.400 -0.149 0.000 2.062 97 K HA -0.116 4.204 4.320 0.000 0.000 0.205 97 K C 1.701 178.087 176.600 -0.356 0.000 1.051 97 K CA 1.464 57.565 56.287 -0.311 0.000 0.941 97 K CB -0.205 32.153 32.500 -0.237 0.000 0.719 97 K HN 0.511 nan 8.250 nan 0.000 0.440 98 N N -0.154 118.429 118.700 -0.194 0.000 2.446 98 N HA -0.090 4.650 4.740 0.000 0.000 0.179 98 N C 1.382 176.824 175.510 -0.113 0.000 1.054 98 N CA 1.153 54.116 53.050 -0.145 0.000 0.905 98 N CB 0.122 38.561 38.487 -0.080 0.000 0.973 98 N HN 0.110 nan 8.380 nan 0.000 0.448 99 V N -1.670 118.180 119.914 -0.106 0.000 3.306 99 V HA 0.043 4.163 4.120 0.000 0.000 0.264 99 V C 2.141 178.196 176.094 -0.065 0.000 1.149 99 V CA 0.248 62.506 62.300 -0.069 0.000 1.143 99 V CB -0.558 31.233 31.823 -0.054 0.000 0.767 99 V HN 0.068 nan 8.190 nan 0.000 0.476 100 I N 2.133 122.642 120.570 -0.101 0.000 2.202 100 I HA -0.095 4.075 4.170 0.000 0.000 0.242 100 I C 2.104 178.215 176.117 -0.009 0.000 1.091 100 I CA 2.147 63.416 61.300 -0.051 0.000 1.368 100 I CB -0.810 37.153 38.000 -0.062 0.000 1.058 100 I HN 0.504 nan 8.210 nan 0.000 0.410 101 V N -2.127 117.769 119.914 -0.031 0.000 3.272 101 V HA 0.220 4.340 4.120 0.000 0.000 0.361 101 V C 1.713 177.808 176.094 0.001 0.000 1.288 101 V CA 0.463 62.773 62.300 0.016 0.000 1.315 101 V CB -0.263 31.585 31.823 0.041 0.000 1.235 101 V HN 0.229 nan 8.190 nan 0.000 0.465 102 S N 0.825 116.520 115.700 -0.009 0.000 2.438 102 S HA -0.072 4.398 4.470 0.000 0.000 0.220 102 S C 1.905 176.507 174.600 0.004 0.000 1.045 102 S CA 1.043 59.239 58.200 -0.006 0.000 0.940 102 S CB -0.245 62.946 63.200 -0.014 0.000 0.863 102 S HN 0.736 nan 8.310 nan 0.000 0.539 103 N N 1.083 119.786 118.700 0.004 0.000 2.080 103 N HA -0.042 4.698 4.740 0.000 0.000 0.189 103 N C 0.333 175.853 175.510 0.016 0.000 1.036 103 N CA 0.708 53.764 53.050 0.010 0.000 0.846 103 N CB -0.146 38.346 38.487 0.008 0.000 1.015 103 N HN 0.309 nan 8.380 nan 0.000 0.423 104 R N 1.468 121.982 120.500 0.023 0.000 3.268 104 R HA 0.084 4.424 4.340 0.000 0.000 0.217 104 R C 0.724 177.048 176.300 0.039 0.000 1.568 104 R CA -0.164 55.956 56.100 0.034 0.000 1.322 104 R CB 0.356 30.685 30.300 0.048 0.000 1.280 104 R HN 0.268 nan 8.270 nan 0.000 0.667 105 V N -2.452 117.480 119.914 0.030 0.000 3.562 105 V HA 0.270 4.390 4.120 0.000 0.000 0.270 105 V C 1.512 177.623 176.094 0.027 0.000 1.418 105 V CA 0.667 62.986 62.300 0.031 0.000 1.033 105 V CB 0.718 32.556 31.823 0.025 0.000 0.820 105 V HN 0.414 nan 8.190 nan 0.000 0.441 106 A N 1.488 124.322 122.820 0.022 0.000 1.835 106 A HA 0.660 4.980 4.320 0.000 0.000 0.213 106 A C 1.606 179.202 177.584 0.019 0.000 1.210 106 A CA 1.192 53.240 52.037 0.018 0.000 0.605 106 A CB -0.715 18.293 19.000 0.014 0.000 0.860 106 A HN 1.184 nan 8.150 nan 0.000 0.447 107 A N 0.882 123.713 122.820 0.019 0.000 2.412 107 A HA 0.646 4.966 4.320 0.000 0.000 0.334 107 A C -2.770 174.832 177.584 0.029 0.000 1.419 107 A CA -1.512 50.537 52.037 0.020 0.000 0.930 107 A CB 0.029 19.036 19.000 0.013 0.000 1.149 107 A HN 0.253 nan 8.150 nan 0.000 0.515 108 P HA 0.445 nan 4.420 nan 0.000 0.274 108 P C 0.199 177.532 177.300 0.055 0.000 1.256 108 P CA -0.156 62.976 63.100 0.053 0.000 0.795 108 P CB 0.953 32.689 31.700 0.059 0.000 1.038 109 A N 1.313 124.188 122.820 0.093 0.000 2.242 109 A HA 0.476 4.796 4.320 0.000 0.000 0.304 109 A C 0.782 178.368 177.584 0.003 0.000 1.100 109 A CA -0.315 51.773 52.037 0.084 0.000 0.860 109 A CB 0.508 19.664 19.000 0.260 0.000 1.168 109 A HN 0.455 nan 8.150 nan 0.000 0.503 110 R N -0.594 119.774 120.500 -0.220 0.000 1.177 110 R HA 0.702 5.042 4.340 0.000 0.000 0.084 110 R C 0.185 176.144 176.300 -0.568 0.000 1.117 110 R CA 0.161 56.061 56.100 -0.333 0.000 2.033 110 R CB -0.024 30.064 30.300 -0.353 0.000 0.945 110 R HN 0.864 nan 8.270 nan 0.000 0.717 111 A N -0.983 121.390 122.820 -0.745 0.000 2.534 111 A HA 0.758 5.078 4.320 0.000 0.000 0.300 111 A C -1.151 175.943 177.584 -0.817 0.000 1.223 111 A CA -0.191 51.436 52.037 -0.684 0.000 0.666 111 A CB 1.645 20.521 19.000 -0.206 0.000 1.316 111 A HN 0.688 nan 8.150 nan 0.000 0.468 112 G N -2.328 106.128 108.800 -0.573 0.000 2.328 112 G HA2 0.653 4.613 3.960 0.000 0.000 0.295 112 G HA3 0.653 4.613 3.960 0.000 0.000 0.295 112 G C -0.712 173.996 174.900 -0.321 0.000 1.413 112 G CA 0.235 44.836 45.100 -0.832 0.000 0.817 112 G HN 1.979 nan 8.290 nan 0.000 0.546 113 A N -0.182 122.478 122.820 -0.267 0.000 2.354 113 A HA 0.593 4.913 4.320 0.000 0.000 0.281 113 A C 0.088 177.690 177.584 0.030 0.000 1.174 113 A CA -0.262 51.741 52.037 -0.058 0.000 0.828 113 A CB 0.558 19.527 19.000 -0.051 0.000 1.099 113 A HN 1.361 nan 8.150 nan 0.000 0.516 114 V N 3.056 122.997 119.914 0.044 0.000 2.318 114 V HA 0.492 4.612 4.120 0.000 0.000 0.271 114 V C 0.795 176.899 176.094 0.018 0.000 1.030 114 V CA 0.622 62.957 62.300 0.059 0.000 0.844 114 V CB 0.017 31.883 31.823 0.072 0.000 1.015 114 V HN 2.006 nan 8.190 nan 0.000 0.460 115 A N 6.229 129.050 122.820 0.003 0.000 2.237 115 A HA -0.076 4.245 4.320 0.000 0.000 0.281 115 A C -1.765 175.782 177.584 -0.062 0.000 1.414 115 A CA -0.500 51.514 52.037 -0.038 0.000 0.733 115 A CB -1.500 17.470 19.000 -0.050 0.000 1.168 115 A HN 0.678 nan 8.150 nan 0.000 0.347 116 P HA 0.159 nan 4.420 nan 0.000 0.248 116 P C -0.060 177.191 177.300 -0.081 0.000 1.254 116 P CA 0.903 63.912 63.100 -0.153 0.000 1.252 116 P CB 0.244 31.720 31.700 -0.373 0.000 1.465 117 E N 2.520 122.704 120.200 -0.027 0.000 2.156 117 E HA 0.154 4.505 4.350 0.000 0.000 0.279 117 E C -0.226 176.397 176.600 0.038 0.000 0.965 117 E CA -0.476 55.929 56.400 0.008 0.000 0.789 117 E CB 1.353 31.064 29.700 0.019 0.000 1.098 117 E HN 0.316 nan 8.360 nan 0.000 0.397 118 D N 3.363 123.806 120.400 0.072 0.000 2.383 118 D HA 0.213 4.853 4.640 0.000 0.000 0.252 118 D C 0.167 176.576 176.300 0.181 0.000 1.166 118 D CA 0.332 54.417 54.000 0.142 0.000 0.879 118 D CB 1.000 41.920 40.800 0.200 0.000 1.164 118 D HN 0.296 nan 8.370 nan 0.000 0.462 119 I N 2.419 123.113 120.570 0.207 0.000 2.436 119 I HA 0.377 4.548 4.170 0.000 0.000 0.289 119 I C -0.315 176.024 176.117 0.370 0.000 1.010 119 I CA -0.824 60.615 61.300 0.232 0.000 1.098 119 I CB 2.250 40.349 38.000 0.165 0.000 1.266 119 I HN 0.254 nan 8.210 nan 0.000 0.434 120 W N 0.000 121.419 121.300 0.198 0.000 2.388 120 W HA 0.000 4.660 4.660 0.000 0.000 0.303 120 W CA 0.000 57.461 57.345 0.193 0.000 1.226 120 W CB 0.000 29.525 29.460 0.109 0.000 1.126 120 W HN 0.000 nan 8.180 nan 0.000 0.535