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 3mqw_1_E DATA FIRST_RESID -7 DATA SEQUENCE AQTQGPGSMS KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DATA SEQUENCE DFAGKTIEEQ SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG DATA SEQUENCE IYAEAFGNHK PARACFAAAA LPKGALVEVE CIATL 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 -7 A HA 0.000 nan 4.320 nan 0.000 0.244 -7 A C 0.000 177.587 177.584 0.005 0.000 1.274 -7 A CA 0.000 52.040 52.037 0.005 0.000 0.836 -7 A CB 0.000 19.002 19.000 0.004 0.000 0.831 -6 Q N 1.127 120.929 119.800 0.004 0.000 2.397 -6 Q HA 0.558 4.900 4.340 0.004 0.000 0.275 -6 Q C -0.159 175.843 176.000 0.004 0.000 1.090 -6 Q CA -0.032 55.774 55.803 0.004 0.000 0.809 -6 Q CB 1.934 30.673 28.738 0.003 0.000 1.362 -6 Q HN 0.501 nan 8.270 nan 0.000 0.431 -5 T N -0.277 114.280 114.554 0.005 0.000 2.903 -5 T HA 0.277 4.629 4.350 0.004 0.000 0.314 -5 T C 0.500 175.202 174.700 0.003 0.000 1.078 -5 T CA 0.463 62.566 62.100 0.004 0.000 1.114 -5 T CB 1.147 70.018 68.868 0.005 0.000 0.987 -5 T HN 0.731 nan 8.240 nan 0.000 0.548 -4 Q N 0.105 119.907 119.800 0.003 0.000 2.141 -4 Q HA 0.591 4.933 4.340 0.004 0.000 0.248 -4 Q C 0.769 176.770 176.000 0.001 0.000 0.834 -4 Q CA -0.108 55.695 55.803 0.001 0.000 1.096 -4 Q CB -0.138 28.600 28.738 0.001 0.000 1.189 -4 Q HN 2.136 nan 8.270 nan 0.000 0.471 -3 G N 0.375 109.176 108.800 0.002 0.000 2.515 -3 G HA2 0.158 4.121 3.960 0.004 0.000 0.686 -3 G HA3 0.158 4.121 3.960 0.004 0.000 0.686 -3 G C -3.047 171.854 174.900 0.002 0.000 1.274 -3 G CA -0.448 44.652 45.100 0.001 0.000 0.874 -3 G HN 0.297 nan 8.290 nan 0.000 0.631 -2 P HA 0.421 nan 4.420 nan 0.000 0.267 -2 P C 1.139 178.440 177.300 0.002 0.000 1.205 -2 P CA 1.911 65.013 63.100 0.002 0.000 0.765 -2 P CB 0.922 32.623 31.700 0.002 0.000 0.828 -1 G N 2.460 111.262 108.800 0.002 0.000 2.254 -1 G HA2 -0.313 3.649 3.960 0.004 0.000 0.225 -1 G HA3 -0.313 3.649 3.960 0.004 0.000 0.225 -1 G C 1.342 176.244 174.900 0.003 0.000 1.003 -1 G CA 0.495 45.597 45.100 0.002 0.000 0.622 -1 G HN 0.611 nan 8.290 nan 0.000 0.507 0 S N -0.671 115.031 115.700 0.003 0.000 2.414 0 S HA 0.382 4.854 4.470 0.004 0.000 0.227 0 S C 1.177 175.780 174.600 0.005 0.000 1.022 0 S CA 1.199 59.401 58.200 0.003 0.000 0.958 0 S CB 0.042 63.244 63.200 0.002 0.000 0.797 0 S HN 0.306 nan 8.310 nan 0.000 0.493 1 M N 2.631 122.235 119.600 0.007 0.000 2.294 1 M HA 0.572 5.054 4.480 0.004 0.000 0.335 1 M C -0.375 175.931 176.300 0.010 0.000 1.079 1 M CA -0.161 55.145 55.300 0.009 0.000 0.982 1 M CB 1.665 34.271 32.600 0.010 0.000 1.651 1 M HN 0.564 nan 8.290 nan 0.000 0.437 2 S N 2.215 117.923 115.700 0.013 0.000 2.705 2 S HA 0.534 5.006 4.470 0.004 0.000 0.280 2 S C 0.463 175.073 174.600 0.017 0.000 1.174 2 S CA -0.721 57.487 58.200 0.013 0.000 0.823 2 S CB 1.950 65.156 63.200 0.010 0.000 1.162 2 S HN 0.593 nan 8.310 nan 0.000 0.487 3 K N 0.232 120.641 120.400 0.015 0.000 2.044 3 K HA 0.102 4.425 4.320 0.004 0.000 0.210 3 K C 0.188 176.803 176.600 0.025 0.000 1.049 3 K CA 1.618 57.916 56.287 0.018 0.000 0.927 3 K CB -0.782 31.725 32.500 0.012 0.000 0.713 3 K HN 0.639 nan 8.250 nan 0.000 0.443 4 L N 1.420 122.655 121.223 0.020 0.000 2.296 4 L HA 0.326 4.668 4.340 0.004 0.000 0.286 4 L C -0.670 176.217 176.870 0.029 0.000 1.023 4 L CA -0.654 54.202 54.840 0.026 0.000 0.812 4 L CB 1.966 44.033 42.059 0.013 0.000 1.223 4 L HN 0.000 nan 8.230 nan 0.000 0.421 5 T N 2.290 116.869 114.554 0.041 0.000 2.792 5 T HA 0.364 4.717 4.350 0.004 0.000 0.280 5 T C -0.030 174.695 174.700 0.041 0.000 0.990 5 T CA -0.413 61.708 62.100 0.036 0.000 0.960 5 T CB 2.146 71.036 68.868 0.038 0.000 0.939 5 T HN 0.151 nan 8.240 nan 0.000 0.439 6 V N 4.290 124.221 119.914 0.028 0.000 2.488 6 V HA 0.209 4.331 4.120 0.004 0.000 0.277 6 V C 0.269 176.380 176.094 0.028 0.000 1.046 6 V CA -0.454 61.862 62.300 0.027 0.000 0.986 6 V CB 1.138 32.966 31.823 0.008 0.000 0.989 6 V HN 0.677 nan 8.190 nan 0.000 0.475 7 V N 4.713 124.651 119.914 0.040 0.000 2.432 7 V HA 0.704 4.826 4.120 0.004 0.000 0.275 7 V C 0.443 176.555 176.094 0.029 0.000 1.043 7 V CA -0.194 62.130 62.300 0.040 0.000 0.925 7 V CB 1.297 33.154 31.823 0.058 0.000 0.985 7 V HN 0.987 nan 8.190 nan 0.000 0.466 8 A N 3.619 126.450 122.820 0.018 0.000 2.745 8 A HA 0.601 4.923 4.320 0.004 0.000 0.301 8 A C -0.133 177.454 177.584 0.005 0.000 1.188 8 A CA -0.340 51.700 52.037 0.005 0.000 0.746 8 A CB 1.174 20.166 19.000 -0.013 0.000 1.207 8 A HN 0.697 nan 8.150 nan 0.000 0.432 9 S N 3.244 118.954 115.700 0.018 0.000 2.513 9 S HA 0.500 4.972 4.470 0.004 0.000 0.276 9 S C -1.282 173.309 174.600 -0.016 0.000 1.254 9 S CA -1.319 56.886 58.200 0.008 0.000 1.053 9 S CB 0.721 63.947 63.200 0.045 0.000 0.958 9 S HN 0.498 nan 8.310 nan 0.000 0.491 10 P HA 0.064 nan 4.420 nan 0.000 0.242 10 P C 0.676 177.928 177.300 -0.080 0.000 1.197 10 P CA 0.525 63.592 63.100 -0.055 0.000 0.765 10 P CB 0.033 31.695 31.700 -0.063 0.000 0.936 11 L N -1.948 119.212 121.223 -0.105 0.000 2.616 11 L HA 0.331 4.673 4.340 0.004 0.000 0.229 11 L C 1.233 178.094 176.870 -0.015 0.000 1.110 11 L CA -0.183 54.557 54.840 -0.167 0.000 0.884 11 L CB 0.009 41.757 42.059 -0.518 0.000 1.115 11 L HN -0.116 nan 8.230 nan 0.000 0.481 12 A N -0.168 122.672 122.820 0.033 0.000 2.322 12 A HA 0.697 5.019 4.320 0.004 0.000 0.327 12 A C -2.519 175.088 177.584 0.039 0.000 1.134 12 A CA -1.700 50.381 52.037 0.074 0.000 0.831 12 A CB 0.461 19.522 19.000 0.102 0.000 1.288 12 A HN -0.174 nan 8.150 nan 0.000 0.472 13 P HA 0.081 nan 4.420 nan 0.000 0.264 13 P C -0.382 176.940 177.300 0.036 0.000 1.183 13 P CA 0.297 63.413 63.100 0.026 0.000 0.763 13 P CB 0.328 32.043 31.700 0.025 0.000 0.807 14 E N 2.247 122.452 120.200 0.009 0.000 2.392 14 E HA 0.254 4.606 4.350 0.004 0.000 0.264 14 E C -0.156 176.429 176.600 -0.025 0.000 1.024 14 E CA -0.451 55.940 56.400 -0.015 0.000 0.903 14 E CB 0.295 29.976 29.700 -0.031 0.000 0.963 14 E HN 0.411 nan 8.360 nan 0.000 0.432 15 A N 4.420 127.165 122.820 -0.125 0.000 2.539 15 A HA 0.270 4.592 4.320 0.004 0.000 0.306 15 A C -0.367 176.968 177.584 -0.414 0.000 1.392 15 A CA -0.568 51.212 52.037 -0.429 0.000 1.060 15 A CB -0.425 18.193 19.000 -0.637 0.000 1.134 15 A HN 0.429 nan 8.150 nan 0.000 0.542 16 V N 1.406 121.184 119.914 -0.227 0.000 2.328 16 V HA 0.902 5.024 4.120 0.004 0.000 0.278 16 V C 0.345 176.410 176.094 -0.048 0.000 1.021 16 V CA 0.326 62.563 62.300 -0.105 0.000 0.838 16 V CB -0.008 31.808 31.823 -0.012 0.000 0.999 16 V HN 2.189 nan 8.190 nan 0.000 0.447 17 G N 3.468 112.214 108.800 -0.090 0.000 2.408 17 G HA2 0.404 4.366 3.960 0.004 0.000 0.682 17 G HA3 0.404 4.366 3.960 0.004 0.000 0.682 17 G C 0.136 175.018 174.900 -0.030 0.000 1.303 17 G CA -0.253 44.865 45.100 0.031 0.000 0.966 17 G HN 1.945 nan 8.290 nan 0.000 0.560 18 A N 0.290 123.184 122.820 0.124 0.000 2.478 18 A HA 0.605 4.927 4.320 0.004 0.000 0.239 18 A C 0.305 177.992 177.584 0.172 0.000 1.480 18 A CA 1.393 53.487 52.037 0.095 0.000 1.308 18 A CB -1.486 17.572 19.000 0.095 0.000 0.899 18 A HN 2.040 nan 8.150 nan 0.000 0.600 19 Y N -4.230 116.078 120.300 0.013 0.000 2.655 19 Y HA 0.781 5.332 4.550 0.002 0.000 0.336 19 Y C -0.316 175.596 175.900 0.020 0.000 1.154 19 Y CA -1.269 56.842 58.100 0.019 0.000 1.055 19 Y CB 0.593 39.067 38.460 0.023 0.000 1.295 19 Y HN -0.114 nan 8.280 nan 0.000 0.465 20 S N 0.575 116.317 115.700 0.071 0.000 2.568 20 S HA 0.247 4.719 4.470 0.004 0.000 0.302 20 S C 0.346 175.054 174.600 0.180 0.000 1.082 20 S CA -0.883 57.319 58.200 0.003 0.000 1.009 20 S CB 1.893 65.113 63.200 0.034 0.000 1.069 20 S HN 0.844 nan 8.310 nan 0.000 0.500 21 Q N 0.536 120.408 119.800 0.119 0.000 2.096 21 Q HA -0.009 4.334 4.340 0.004 0.000 0.204 21 Q C 0.501 176.593 176.000 0.154 0.000 0.982 21 Q CA 1.321 57.225 55.803 0.168 0.000 0.850 21 Q CB 0.000 28.800 28.738 0.104 0.000 0.901 21 Q HN 0.734 nan 8.270 nan 0.000 0.422 22 A N -0.543 122.351 122.820 0.124 0.000 2.610 22 A HA 0.597 4.919 4.320 0.004 0.000 0.291 22 A C -1.644 176.012 177.584 0.120 0.000 1.086 22 A CA -0.726 51.390 52.037 0.132 0.000 0.677 22 A CB 1.461 20.530 19.000 0.116 0.000 1.278 22 A HN 0.074 nan 8.150 nan 0.000 0.414 23 I N 1.245 121.908 120.570 0.155 0.000 2.498 23 I HA 0.410 4.582 4.170 0.004 0.000 0.290 23 I C -0.667 175.568 176.117 0.198 0.000 1.032 23 I CA -0.386 60.998 61.300 0.140 0.000 1.073 23 I CB 1.490 39.554 38.000 0.106 0.000 1.251 23 I HN 0.563 nan 8.210 nan 0.000 0.426 24 I N 5.222 125.877 120.570 0.143 0.000 2.353 24 I HA 0.369 4.541 4.170 0.004 0.000 0.293 24 I C -0.125 176.087 176.117 0.158 0.000 0.992 24 I CA -0.290 61.103 61.300 0.154 0.000 1.268 24 I CB 1.575 39.629 38.000 0.091 0.000 1.387 24 I HN 0.488 nan 8.210 nan 0.000 0.478 25 C N 6.849 126.286 119.300 0.228 0.000 2.551 25 C HA 0.388 4.850 4.460 0.004 0.000 0.332 25 C C -0.061 175.035 174.990 0.177 0.000 1.139 25 C CA -0.614 58.506 59.018 0.170 0.000 1.328 25 C CB 0.168 27.978 27.740 0.117 0.000 1.903 25 C HN 0.934 nan 8.230 nan 0.000 0.459 26 N N 3.434 122.196 118.700 0.104 0.000 2.716 26 N HA -0.185 4.557 4.740 0.004 0.000 0.250 26 N C 0.898 176.455 175.510 0.079 0.000 1.033 26 N CA 2.189 55.289 53.050 0.084 0.000 0.727 26 N CB -1.339 37.199 38.487 0.085 0.000 0.950 26 N HN 1.981 nan 8.380 nan 0.000 0.541 27 G N -2.377 106.464 108.800 0.069 0.000 2.148 27 G HA2 -0.323 3.639 3.960 0.004 0.000 0.254 27 G HA3 -0.323 3.639 3.960 0.004 0.000 0.254 27 G C -0.023 174.894 174.900 0.028 0.000 0.981 27 G CA 0.776 45.902 45.100 0.043 0.000 0.670 27 G HN 0.340 nan 8.290 nan 0.000 0.528 28 M N 0.078 119.704 119.600 0.043 0.000 2.528 28 M HA 0.616 5.099 4.480 0.004 0.000 0.321 28 M C -0.014 176.238 176.300 -0.080 0.000 1.153 28 M CA -1.073 54.183 55.300 -0.073 0.000 0.951 28 M CB 1.921 34.425 32.600 -0.160 0.000 1.705 28 M HN -0.026 nan 8.290 nan 0.000 0.451 29 V N 3.132 122.934 119.914 -0.186 0.000 2.357 29 V HA 0.352 4.475 4.120 0.004 0.000 0.284 29 V C -1.206 174.771 176.094 -0.196 0.000 1.018 29 V CA -0.628 61.630 62.300 -0.071 0.000 0.841 29 V CB 0.752 32.564 31.823 -0.019 0.000 0.991 29 V HN 0.642 nan 8.190 nan 0.000 0.437 30 Y N 2.962 123.296 120.300 0.057 0.000 2.434 30 Y HA 0.429 4.983 4.550 0.007 0.000 0.341 30 Y C 0.513 176.456 175.900 0.071 0.000 0.965 30 Y CA -0.453 57.684 58.100 0.063 0.000 1.205 30 Y CB 1.177 39.670 38.460 0.056 0.000 1.121 30 Y HN 0.560 nan 8.280 nan 0.000 0.507 31 C N 2.312 121.707 119.300 0.158 0.000 2.350 31 C HA 0.429 4.892 4.460 0.004 0.000 0.348 31 C C 0.712 175.786 174.990 0.140 0.000 1.260 31 C CA -0.767 58.333 59.018 0.136 0.000 1.966 31 C CB 0.318 28.123 27.740 0.107 0.000 2.380 31 C HN 0.843 nan 8.230 nan 0.000 0.535 32 S N 1.515 117.297 115.700 0.137 0.000 2.569 32 S HA 0.301 4.773 4.470 0.004 0.000 0.274 32 S C 0.769 175.414 174.600 0.074 0.000 1.353 32 S CA -0.201 58.061 58.200 0.104 0.000 1.023 32 S CB 0.399 63.671 63.200 0.121 0.000 0.876 32 S HN 1.035 nan 8.310 nan 0.000 0.540 33 G N 2.162 110.982 108.800 0.034 0.000 2.389 33 G HA2 0.179 4.141 3.960 0.004 0.000 0.287 33 G HA3 0.179 4.141 3.960 0.004 0.000 0.287 33 G C -0.152 174.760 174.900 0.019 0.000 1.126 33 G CA -0.411 44.707 45.100 0.030 0.000 1.073 33 G HN 0.484 nan 8.290 nan 0.000 0.429 34 Q N 0.905 120.737 119.800 0.053 0.000 2.314 34 Q HA 0.295 4.638 4.340 0.004 0.000 0.258 34 Q C 0.810 176.844 176.000 0.056 0.000 0.954 34 Q CA 0.025 55.861 55.803 0.056 0.000 0.890 34 Q CB 1.841 30.625 28.738 0.076 0.000 1.210 34 Q HN 0.729 nan 8.270 nan 0.000 0.410 35 I N -2.590 118.011 120.570 0.051 0.000 3.100 35 I HA 0.648 4.820 4.170 0.004 0.000 0.312 35 I C 0.848 177.028 176.117 0.105 0.000 1.063 35 I CA -1.227 60.136 61.300 0.106 0.000 1.031 35 I CB 1.365 39.452 38.000 0.145 0.000 1.243 35 I HN 0.497 nan 8.210 nan 0.000 0.483 36 G N 3.042 111.977 108.800 0.224 0.000 3.530 36 G HA2 0.384 4.346 3.960 0.004 0.000 0.269 36 G HA3 0.384 4.346 3.960 0.004 0.000 0.269 36 G C 0.055 175.013 174.900 0.098 0.000 1.314 36 G CA -0.358 44.865 45.100 0.204 0.000 1.441 36 G HN 0.381 nan 8.290 nan 0.000 0.595 37 L N 0.307 121.460 121.223 -0.116 0.000 2.371 37 L HA 0.285 4.627 4.340 0.004 0.000 0.272 37 L C -0.198 176.630 176.870 -0.070 0.000 1.124 37 L CA -0.737 53.964 54.840 -0.231 0.000 0.816 37 L CB 1.324 43.210 42.059 -0.290 0.000 1.129 37 L HN 0.058 nan 8.230 nan 0.000 0.448 38 D N 1.612 121.981 120.400 -0.052 0.000 2.329 38 D HA 0.140 4.782 4.640 0.004 0.000 0.232 38 D C 0.978 177.266 176.300 -0.021 0.000 1.088 38 D CA -0.638 53.357 54.000 -0.009 0.000 0.835 38 D CB 1.336 42.142 40.800 0.010 0.000 1.078 38 D HN 0.445 nan 8.370 nan 0.000 0.495 39 R N 3.233 123.727 120.500 -0.009 0.000 2.127 39 R HA -0.173 4.169 4.340 0.004 0.000 0.238 39 R C 1.899 178.187 176.300 -0.019 0.000 1.134 39 R CA 2.120 58.211 56.100 -0.016 0.000 0.975 39 R CB -1.093 29.200 30.300 -0.012 0.000 0.865 39 R HN 0.288 nan 8.270 nan 0.000 0.447 40 K N 0.632 121.024 120.400 -0.014 0.000 2.211 40 K HA -0.040 4.282 4.320 0.004 0.000 0.203 40 K C 2.115 178.708 176.600 -0.012 0.000 1.050 40 K CA 1.651 57.930 56.287 -0.014 0.000 0.945 40 K CB -0.939 31.555 32.500 -0.009 0.000 0.732 40 K HN 0.712 nan 8.250 nan 0.000 0.451 41 T N -5.658 108.889 114.554 -0.012 0.000 2.971 41 T HA 0.365 4.717 4.350 0.004 0.000 0.252 41 T C 1.782 176.471 174.700 -0.019 0.000 1.022 41 T CA 1.142 63.236 62.100 -0.009 0.000 0.980 41 T CB 0.364 69.233 68.868 0.001 0.000 1.044 41 T HN 1.306 nan 8.240 nan 0.000 0.501 42 G N 1.176 109.956 108.800 -0.035 0.000 2.166 42 G HA2 -0.211 3.751 3.960 0.004 0.000 0.260 42 G HA3 -0.211 3.751 3.960 0.004 0.000 0.260 42 G C -0.255 174.595 174.900 -0.082 0.000 0.986 42 G CA 0.490 45.559 45.100 -0.053 0.000 0.683 42 G HN 0.762 nan 8.290 nan 0.000 0.527 43 D N -1.463 118.890 120.400 -0.077 0.000 2.566 43 D HA 0.635 5.277 4.640 0.004 0.000 0.254 43 D C 0.262 176.492 176.300 -0.116 0.000 1.090 43 D CA -1.070 52.879 54.000 -0.085 0.000 1.034 43 D CB 0.639 41.451 40.800 0.021 0.000 1.434 43 D HN -0.103 nan 8.370 nan 0.000 0.509 44 F N 0.880 120.842 119.950 0.019 0.000 2.602 44 F HA 0.218 4.747 4.527 0.003 0.000 0.367 44 F C 1.779 177.590 175.800 0.019 0.000 1.126 44 F CA 0.201 58.213 58.000 0.019 0.000 1.321 44 F CB 0.526 39.535 39.000 0.015 0.000 1.094 44 F HN 0.456 nan 8.300 nan 0.000 0.594 45 A N 2.778 125.719 122.820 0.201 0.000 2.024 45 A HA 0.293 4.615 4.320 0.004 0.000 0.220 45 A C 1.203 178.857 177.584 0.117 0.000 1.164 45 A CA 1.609 53.721 52.037 0.125 0.000 0.643 45 A CB -0.852 18.210 19.000 0.103 0.000 0.806 45 A HN 1.013 nan 8.150 nan 0.000 0.451 46 G N -4.554 104.334 108.800 0.146 0.000 2.451 46 G HA2 0.494 4.456 3.960 0.004 0.000 0.292 46 G HA3 0.494 4.456 3.960 0.004 0.000 0.292 46 G C 0.158 175.086 174.900 0.047 0.000 1.427 46 G CA 0.408 45.559 45.100 0.085 0.000 0.792 46 G HN 0.542 nan 8.290 nan 0.000 0.498 47 K N -1.122 119.280 120.400 0.004 0.000 2.418 47 K HA 0.468 4.790 4.320 0.004 0.000 0.195 47 K C 1.394 177.956 176.600 -0.063 0.000 1.035 47 K CA 1.805 58.059 56.287 -0.054 0.000 1.003 47 K CB -0.442 32.035 32.500 -0.038 0.000 0.793 47 K HN 1.524 nan 8.250 nan 0.000 0.494 48 T N -2.991 111.547 114.554 -0.026 0.000 2.934 48 T HA 0.445 4.797 4.350 0.004 0.000 0.283 48 T C 1.103 175.796 174.700 -0.011 0.000 1.005 48 T CA -0.298 61.790 62.100 -0.020 0.000 1.041 48 T CB 1.377 70.243 68.868 -0.003 0.000 1.042 48 T HN 0.038 nan 8.240 nan 0.000 0.505 49 I N 1.023 121.589 120.570 -0.007 0.000 2.264 49 I HA -0.090 4.082 4.170 0.004 0.000 0.248 49 I C 2.098 178.244 176.117 0.048 0.000 1.111 49 I CA 1.663 62.974 61.300 0.017 0.000 1.382 49 I CB -0.669 37.343 38.000 0.021 0.000 1.060 49 I HN 0.821 nan 8.210 nan 0.000 0.418 50 E N 0.499 120.719 120.200 0.033 0.000 2.051 50 E HA -0.229 4.124 4.350 0.004 0.000 0.192 50 E C 2.168 178.794 176.600 0.042 0.000 0.991 50 E CA 1.827 58.247 56.400 0.034 0.000 0.799 50 E CB -0.282 29.428 29.700 0.017 0.000 0.748 50 E HN 0.580 nan 8.360 nan 0.000 0.449 51 E N 0.399 120.623 120.200 0.040 0.000 2.072 51 E HA -0.184 4.168 4.350 0.004 0.000 0.191 51 E C 2.183 178.829 176.600 0.078 0.000 0.985 51 E CA 1.016 57.446 56.400 0.051 0.000 0.801 51 E CB -0.037 29.693 29.700 0.049 0.000 0.750 51 E HN 0.294 nan 8.360 nan 0.000 0.452 52 Q N 0.075 119.927 119.800 0.087 0.000 2.123 52 Q HA -0.073 4.270 4.340 0.004 0.000 0.199 52 Q C 2.343 178.425 176.000 0.137 0.000 0.966 52 Q CA 1.084 56.965 55.803 0.130 0.000 0.845 52 Q CB 0.076 28.879 28.738 0.108 0.000 0.907 52 Q HN 0.100 nan 8.270 nan 0.000 0.439 53 S N 0.958 116.742 115.700 0.140 0.000 2.368 53 S HA -0.134 4.338 4.470 0.004 0.000 0.225 53 S C 1.744 176.420 174.600 0.125 0.000 1.030 53 S CA 1.166 59.490 58.200 0.207 0.000 0.999 53 S CB -0.045 63.307 63.200 0.253 0.000 0.844 53 S HN 0.270 nan 8.310 nan 0.000 0.459 54 K N 0.743 121.185 120.400 0.069 0.000 2.026 54 K HA -0.142 4.180 4.320 0.004 0.000 0.208 54 K C 2.453 179.070 176.600 0.028 0.000 1.048 54 K CA 1.366 57.668 56.287 0.024 0.000 0.929 54 K CB -0.202 32.307 32.500 0.015 0.000 0.713 54 K HN 0.132 nan 8.250 nan 0.000 0.439 55 Q N 0.997 120.832 119.800 0.060 0.000 2.084 55 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 55 Q C 1.909 177.947 176.000 0.063 0.000 0.978 55 Q CA 1.433 57.275 55.803 0.064 0.000 0.844 55 Q CB -0.216 28.573 28.738 0.086 0.000 0.898 55 Q HN 0.077 nan 8.270 nan 0.000 0.426 56 V N 0.100 120.069 119.914 0.092 0.000 2.287 56 V HA -0.308 3.815 4.120 0.004 0.000 0.248 56 V C 2.210 178.340 176.094 0.059 0.000 1.053 56 V CA 1.898 64.258 62.300 0.101 0.000 1.027 56 V CB -0.544 31.376 31.823 0.163 0.000 0.646 56 V HN 0.443 nan 8.190 nan 0.000 0.447 57 M N -0.649 118.967 119.600 0.027 0.000 2.175 57 M HA -0.117 4.365 4.480 0.004 0.000 0.264 57 M C 2.258 178.461 176.300 -0.163 0.000 1.063 57 M CA 1.825 57.069 55.300 -0.093 0.000 1.119 57 M CB -1.890 30.618 32.600 -0.154 0.000 1.377 57 M HN 0.361 nan 8.290 nan 0.000 0.415 58 T N 1.300 115.784 114.554 -0.117 0.000 2.708 58 T HA -0.110 4.242 4.350 0.004 0.000 0.266 58 T C 1.708 176.351 174.700 -0.095 0.000 1.037 58 T CA 1.443 63.452 62.100 -0.153 0.000 1.146 58 T CB -0.256 68.587 68.868 -0.041 0.000 0.865 58 T HN 0.300 nan 8.240 nan 0.000 0.435 59 N N 1.348 120.057 118.700 0.015 0.000 2.061 59 N HA -0.032 4.710 4.740 0.004 0.000 0.193 59 N C 1.883 177.416 175.510 0.038 0.000 1.030 59 N CA 1.003 54.095 53.050 0.069 0.000 0.856 59 N CB -0.718 37.810 38.487 0.069 0.000 1.023 59 N HN 0.321 nan 8.380 nan 0.000 0.424 60 L N 1.106 122.326 121.223 -0.005 0.000 2.046 60 L HA -0.166 4.176 4.340 0.004 0.000 0.208 60 L C 2.500 179.327 176.870 -0.072 0.000 1.077 60 L CA 1.242 56.075 54.840 -0.011 0.000 0.747 60 L CB -0.366 41.688 42.059 -0.009 0.000 0.896 60 L HN 0.243 nan 8.230 nan 0.000 0.432 61 K N -0.500 119.782 120.400 -0.197 0.000 2.032 61 K HA -0.244 4.078 4.320 0.004 0.000 0.209 61 K C 2.219 178.690 176.600 -0.215 0.000 1.048 61 K CA 1.788 57.900 56.287 -0.291 0.000 0.927 61 K CB -0.246 31.959 32.500 -0.492 0.000 0.712 61 K HN 0.114 nan 8.250 nan 0.000 0.441 62 Y N 0.736 121.014 120.300 -0.037 0.000 2.242 62 Y HA -0.150 4.402 4.550 0.003 0.000 0.291 62 Y C 2.314 178.209 175.900 -0.009 0.000 1.137 62 Y CA 0.604 58.691 58.100 -0.023 0.000 1.181 62 Y CB -0.545 37.904 38.460 -0.019 0.000 0.989 62 Y HN -0.130 nan 8.280 nan 0.000 0.527 63 V N -0.021 119.977 119.914 0.139 0.000 2.255 63 V HA -0.319 3.803 4.120 0.004 0.000 0.247 63 V C 2.367 178.503 176.094 0.070 0.000 1.051 63 V CA 1.850 64.207 62.300 0.095 0.000 1.018 63 V CB -0.894 30.981 31.823 0.086 0.000 0.641 63 V HN 0.336 nan 8.190 nan 0.000 0.445 64 L N -0.421 120.827 121.223 0.042 0.000 2.012 64 L HA -0.220 4.122 4.340 0.004 0.000 0.210 64 L C 2.599 179.486 176.870 0.027 0.000 1.073 64 L CA 1.876 56.731 54.840 0.025 0.000 0.748 64 L CB -0.670 41.388 42.059 -0.002 0.000 0.891 64 L HN 0.379 nan 8.230 nan 0.000 0.431 65 E N -0.350 119.871 120.200 0.036 0.000 2.110 65 E HA -0.279 4.073 4.350 0.004 0.000 0.193 65 E C 2.036 178.672 176.600 0.060 0.000 0.988 65 E CA 1.255 57.685 56.400 0.051 0.000 0.804 65 E CB -0.017 29.735 29.700 0.087 0.000 0.745 65 E HN 0.380 nan 8.360 nan 0.000 0.458 66 E N 1.188 121.433 120.200 0.076 0.000 2.110 66 E HA -0.141 4.211 4.350 0.004 0.000 0.193 66 E C 1.784 178.408 176.600 0.039 0.000 0.988 66 E CA 1.309 57.741 56.400 0.053 0.000 0.804 66 E CB -0.173 29.560 29.700 0.055 0.000 0.745 66 E HN 0.211 nan 8.360 nan 0.000 0.458 67 A N -0.430 122.415 122.820 0.042 0.000 2.121 67 A HA 0.174 4.496 4.320 0.004 0.000 0.218 67 A C 1.933 179.533 177.584 0.026 0.000 1.154 67 A CA 1.298 53.357 52.037 0.036 0.000 0.679 67 A CB -0.823 18.201 19.000 0.040 0.000 0.795 67 A HN 0.650 nan 8.150 nan 0.000 0.458 68 G N -1.614 107.200 108.800 0.022 0.000 2.157 68 G HA2 -0.202 3.760 3.960 0.004 0.000 0.239 68 G HA3 -0.202 3.760 3.960 0.004 0.000 0.239 68 G C 0.481 175.385 174.900 0.006 0.000 0.982 68 G CA 0.855 45.963 45.100 0.014 0.000 0.650 68 G HN 1.019 nan 8.290 nan 0.000 0.527 69 S N -0.891 114.813 115.700 0.006 0.000 2.561 69 S HA 0.929 5.401 4.470 0.004 0.000 0.282 69 S C 0.466 175.056 174.600 -0.016 0.000 1.123 69 S CA 1.087 59.283 58.200 -0.006 0.000 1.011 69 S CB 1.541 64.739 63.200 -0.003 0.000 1.244 69 S HN 2.012 nan 8.310 nan 0.000 0.503 70 S N -0.472 115.212 115.700 -0.028 0.000 2.615 70 S HA 0.333 4.805 4.470 0.004 0.000 0.268 70 S C 0.534 175.106 174.600 -0.047 0.000 1.146 70 S CA -0.755 57.414 58.200 -0.051 0.000 0.818 70 S CB 0.436 63.597 63.200 -0.064 0.000 1.111 70 S HN 0.503 nan 8.310 nan 0.000 0.465 71 M N 1.207 120.759 119.600 -0.080 0.000 2.149 71 M HA -0.065 4.417 4.480 0.004 0.000 0.261 71 M C 0.916 177.249 176.300 0.054 0.000 1.064 71 M CA 1.577 56.863 55.300 -0.024 0.000 1.102 71 M CB -1.529 30.922 32.600 -0.247 0.000 1.369 71 M HN 0.734 nan 8.290 nan 0.000 0.408 72 D N 0.318 120.623 120.400 -0.159 0.000 2.310 72 D HA -0.072 4.571 4.640 0.004 0.000 0.212 72 D C 1.375 177.275 176.300 -0.667 0.000 0.965 72 D CA 0.911 54.599 54.000 -0.519 0.000 0.879 72 D CB 0.024 40.655 40.800 -0.281 0.000 0.921 72 D HN 0.381 nan 8.370 nan 0.000 0.510 73 K N -0.005 120.243 120.400 -0.252 0.000 2.372 73 K HA 0.140 4.463 4.320 0.004 0.000 0.200 73 K C -0.042 176.565 176.600 0.011 0.000 1.022 73 K CA -0.142 56.077 56.287 -0.114 0.000 1.125 73 K CB 1.430 33.892 32.500 -0.064 0.000 0.855 73 K HN -0.118 nan 8.250 nan 0.000 0.524 74 V N 1.657 121.637 119.914 0.110 0.000 2.521 74 V HA -0.043 4.080 4.120 0.004 0.000 0.286 74 V C 1.331 177.541 176.094 0.193 0.000 1.034 74 V CA 0.184 62.597 62.300 0.189 0.000 1.045 74 V CB 1.421 33.438 31.823 0.325 0.000 0.974 74 V HN -0.004 nan 8.190 nan 0.000 0.480 75 V N 3.754 123.715 119.914 0.078 0.000 2.575 75 V HA 0.175 4.297 4.120 0.004 0.000 0.242 75 V C 0.536 176.631 176.094 0.002 0.000 1.045 75 V CA 1.019 63.341 62.300 0.037 0.000 1.065 75 V CB 0.137 31.965 31.823 0.007 0.000 0.717 75 V HN 0.891 nan 8.190 nan 0.000 0.467 76 K N 0.632 121.042 120.400 0.018 0.000 2.557 76 K HA 0.475 4.797 4.320 0.004 0.000 0.257 76 K C -0.713 175.932 176.600 0.076 0.000 0.933 76 K CA -0.026 56.278 56.287 0.028 0.000 0.820 76 K CB 1.962 34.482 32.500 0.033 0.000 1.330 76 K HN 0.256 nan 8.250 nan 0.000 0.432 77 T N -0.663 113.955 114.554 0.107 0.000 2.930 77 T HA 0.710 5.062 4.350 0.004 0.000 0.290 77 T C -0.723 174.064 174.700 0.145 0.000 1.052 77 T CA -0.731 61.476 62.100 0.178 0.000 1.017 77 T CB 1.740 70.806 68.868 0.329 0.000 1.137 77 T HN 0.385 nan 8.240 nan 0.000 0.511 78 T N 1.027 115.666 114.554 0.143 0.000 2.841 78 T HA 0.529 4.881 4.350 0.004 0.000 0.285 78 T C -0.866 173.856 174.700 0.037 0.000 0.991 78 T CA -0.545 61.617 62.100 0.103 0.000 0.966 78 T CB 0.551 69.500 68.868 0.135 0.000 0.962 78 T HN 0.884 nan 8.240 nan 0.000 0.438 79 C N 4.752 124.016 119.300 -0.060 0.000 2.291 79 C HA 0.617 5.079 4.460 0.004 0.000 0.322 79 C C -0.399 174.313 174.990 -0.463 0.000 1.205 79 C CA -0.991 57.906 59.018 -0.202 0.000 1.495 79 C CB -1.046 26.633 27.740 -0.102 0.000 2.127 79 C HN 0.705 nan 8.230 nan 0.000 0.452 80 L N 4.691 125.594 121.223 -0.533 0.000 2.307 80 L HA 0.666 5.009 4.340 0.004 0.000 0.284 80 L C -0.088 176.480 176.870 -0.503 0.000 1.023 80 L CA 0.052 54.464 54.840 -0.713 0.000 0.810 80 L CB 0.718 42.449 42.059 -0.547 0.000 1.231 80 L HN 0.476 nan 8.230 nan 0.000 0.423 81 L N 1.701 122.664 121.223 -0.433 0.000 2.333 81 L HA 0.640 4.983 4.340 0.004 0.000 0.269 81 L C 1.052 177.819 176.870 -0.172 0.000 1.010 81 L CA -0.596 54.075 54.840 -0.282 0.000 0.818 81 L CB 1.926 43.858 42.059 -0.210 0.000 1.306 81 L HN 0.744 nan 8.230 nan 0.000 0.430 82 A N 0.354 123.099 122.820 -0.125 0.000 2.014 82 A HA -0.028 4.294 4.320 0.004 0.000 0.218 82 A C 0.369 177.924 177.584 -0.050 0.000 1.163 82 A CA 1.159 53.151 52.037 -0.076 0.000 0.652 82 A CB -0.152 18.802 19.000 -0.076 0.000 0.808 82 A HN 0.729 nan 8.150 nan 0.000 0.449 83 D N -1.719 118.652 120.400 -0.049 0.000 2.890 83 D HA 0.279 4.921 4.640 0.004 0.000 0.233 83 D C 0.218 176.516 176.300 -0.003 0.000 1.306 83 D CA -0.621 53.368 54.000 -0.019 0.000 0.929 83 D CB 1.070 41.861 40.800 -0.015 0.000 1.512 83 D HN -0.082 nan 8.370 nan 0.000 0.568 84 I N 4.209 124.786 120.570 0.011 0.000 2.567 84 I HA -0.163 4.010 4.170 0.004 0.000 0.257 84 I C 2.350 178.514 176.117 0.077 0.000 1.184 84 I CA 2.025 63.346 61.300 0.035 0.000 1.451 84 I CB -0.166 37.846 38.000 0.019 0.000 1.089 84 I HN 0.548 nan 8.210 nan 0.000 0.441 85 K N -0.611 119.822 120.400 0.054 0.000 2.280 85 K HA -0.144 4.178 4.320 0.004 0.000 0.202 85 K C 1.614 178.264 176.600 0.084 0.000 1.047 85 K CA 1.835 58.161 56.287 0.065 0.000 0.942 85 K CB -1.024 31.498 32.500 0.037 0.000 0.739 85 K HN 0.451 nan 8.250 nan 0.000 0.457 86 D N -0.910 119.534 120.400 0.073 0.000 2.363 86 D HA 0.042 4.684 4.640 0.004 0.000 0.226 86 D C 1.277 177.648 176.300 0.118 0.000 1.020 86 D CA -0.115 53.927 54.000 0.070 0.000 0.892 86 D CB -0.258 40.560 40.800 0.030 0.000 0.900 86 D HN 0.464 nan 8.370 nan 0.000 0.531 87 F N 1.806 121.783 119.950 0.045 0.000 2.095 87 F HA -0.157 4.372 4.527 0.003 0.000 0.298 87 F C 2.229 178.105 175.800 0.127 0.000 1.104 87 F CA 1.982 60.038 58.000 0.093 0.000 1.232 87 F CB -0.455 38.573 39.000 0.046 0.000 0.987 87 F HN 0.004 nan 8.300 nan 0.000 0.475 88 G N -0.196 108.593 108.800 -0.018 0.000 2.440 88 G HA2 -0.226 3.737 3.960 0.004 0.000 0.218 88 G HA3 -0.226 3.737 3.960 0.004 0.000 0.218 88 G C 1.759 176.556 174.900 -0.170 0.000 1.154 88 G CA 1.225 46.255 45.100 -0.116 0.000 0.767 88 G HN 0.371 nan 8.290 nan 0.000 0.552 89 V N 0.289 120.158 119.914 -0.074 0.000 2.379 89 V HA -0.047 4.075 4.120 0.004 0.000 0.245 89 V C 2.290 178.342 176.094 -0.071 0.000 1.044 89 V CA 1.643 63.913 62.300 -0.050 0.000 1.036 89 V CB -0.564 31.260 31.823 0.001 0.000 0.664 89 V HN 0.390 nan 8.190 nan 0.000 0.453 90 F N 2.331 122.165 119.950 -0.193 0.000 2.065 90 F HA -0.279 4.250 4.527 0.003 0.000 0.298 90 F C 2.263 177.929 175.800 -0.225 0.000 1.112 90 F CA 2.424 60.315 58.000 -0.183 0.000 1.212 90 F CB -0.724 38.159 39.000 -0.196 0.000 0.975 90 F HN 0.286 nan 8.300 nan 0.000 0.476 91 N N 0.204 118.491 118.700 -0.687 0.000 2.149 91 N HA -0.112 4.630 4.740 0.004 0.000 0.188 91 N C 2.106 177.386 175.510 -0.384 0.000 1.019 91 N CA 1.810 54.411 53.050 -0.749 0.000 0.857 91 N CB -0.916 37.010 38.487 -0.935 0.000 0.997 91 N HN 0.411 nan 8.380 nan 0.000 0.426 92 G N 0.221 108.855 108.800 -0.277 0.000 2.418 92 G HA2 -0.168 3.794 3.960 0.004 0.000 0.217 92 G HA3 -0.168 3.794 3.960 0.004 0.000 0.217 92 G C 1.564 176.381 174.900 -0.139 0.000 1.158 92 G CA 0.829 45.839 45.100 -0.150 0.000 0.771 92 G HN 0.386 nan 8.290 nan 0.000 0.545 93 I N -1.020 119.438 120.570 -0.187 0.000 2.353 93 I HA -0.054 4.118 4.170 0.004 0.000 0.248 93 I C 2.380 178.394 176.117 -0.172 0.000 1.119 93 I CA 0.739 61.947 61.300 -0.154 0.000 1.417 93 I CB -0.176 37.753 38.000 -0.117 0.000 1.078 93 I HN 0.255 nan 8.210 nan 0.000 0.421 94 Y N 1.652 121.671 120.300 -0.468 0.000 2.145 94 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 94 Y C 2.521 178.371 175.900 -0.084 0.000 1.145 94 Y CA 1.583 59.459 58.100 -0.374 0.000 1.148 94 Y CB -0.210 37.811 38.460 -0.732 0.000 0.981 94 Y HN 0.102 nan 8.280 nan 0.000 0.507 95 A N 0.246 123.120 122.820 0.091 0.000 1.933 95 A HA -0.232 4.090 4.320 0.004 0.000 0.218 95 A C 2.220 179.803 177.584 -0.002 0.000 1.175 95 A CA 1.808 53.892 52.037 0.078 0.000 0.628 95 A CB -0.910 18.126 19.000 0.061 0.000 0.814 95 A HN 0.682 nan 8.150 nan 0.000 0.444 96 E N -0.046 120.123 120.200 -0.052 0.000 2.150 96 E HA -0.086 4.266 4.350 0.004 0.000 0.193 96 E C 1.974 178.506 176.600 -0.112 0.000 0.985 96 E CA 0.961 57.321 56.400 -0.067 0.000 0.814 96 E CB -0.230 29.428 29.700 -0.071 0.000 0.752 96 E HN 0.521 nan 8.360 nan 0.000 0.466 97 A N -0.002 122.704 122.820 -0.191 0.000 1.968 97 A HA -0.043 4.279 4.320 0.004 0.000 0.217 97 A C 1.595 178.931 177.584 -0.413 0.000 1.169 97 A CA 0.638 52.481 52.037 -0.324 0.000 0.638 97 A CB -0.447 18.291 19.000 -0.437 0.000 0.812 97 A HN 0.332 nan 8.150 nan 0.000 0.446 98 F N -0.430 119.374 119.950 -0.244 0.000 2.789 98 F HA 0.315 4.844 4.527 0.004 0.000 0.300 98 F C 1.970 177.722 175.800 -0.080 0.000 1.132 98 F CA 0.349 58.239 58.000 -0.183 0.000 1.404 98 F CB -0.248 38.588 39.000 -0.273 0.000 1.114 98 F HN 0.431 nan 8.300 nan 0.000 0.584 99 G N 1.257 110.094 108.800 0.061 0.000 2.591 99 G HA2 -0.510 3.452 3.960 0.004 0.000 0.298 99 G HA3 -0.510 3.452 3.960 0.004 0.000 0.298 99 G C 1.008 175.954 174.900 0.075 0.000 1.195 99 G CA 0.793 45.922 45.100 0.048 0.000 0.989 99 G HN 0.360 nan 8.290 nan 0.000 0.551 100 N N 0.103 118.851 118.700 0.079 0.000 2.412 100 N HA 0.065 4.807 4.740 0.004 0.000 0.184 100 N C 0.800 176.365 175.510 0.092 0.000 1.101 100 N CA 1.058 54.149 53.050 0.067 0.000 0.881 100 N CB -0.097 38.423 38.487 0.054 0.000 0.969 100 N HN 0.754 nan 8.380 nan 0.000 0.459 101 H N 0.663 119.752 119.070 0.031 0.000 2.764 101 H HA 0.271 4.829 4.556 0.003 0.000 0.341 101 H C -0.578 174.689 175.328 -0.102 0.000 1.072 101 H CA 0.436 56.481 56.048 -0.005 0.000 1.444 101 H CB 0.462 30.261 29.762 0.061 0.000 1.458 101 H HN -0.069 nan 8.280 nan 0.000 0.572 102 K N 6.685 126.683 120.400 -0.670 0.000 2.624 102 K HA 0.268 4.590 4.320 0.004 0.000 0.200 102 K C -2.530 173.719 176.600 -0.585 0.000 1.036 102 K CA -1.708 54.284 56.287 -0.491 0.000 1.029 102 K CB 1.223 33.593 32.500 -0.216 0.000 1.317 102 K HN 0.547 nan 8.250 nan 0.000 0.555 103 P HA 0.010 nan 4.420 nan 0.000 0.270 103 P C -0.355 176.829 177.300 -0.193 0.000 1.223 103 P CA -0.353 62.502 63.100 -0.408 0.000 0.785 103 P CB 0.600 32.064 31.700 -0.392 0.000 0.923 104 A N 2.012 124.770 122.820 -0.105 0.000 2.448 104 A HA 0.364 4.686 4.320 0.004 0.000 0.239 104 A C 0.377 177.956 177.584 -0.009 0.000 1.080 104 A CA 0.376 52.387 52.037 -0.043 0.000 0.779 104 A CB -0.180 18.808 19.000 -0.019 0.000 1.026 104 A HN 0.668 nan 8.150 nan 0.000 0.499 105 R N 0.034 120.541 120.500 0.012 0.000 2.594 105 R HA 0.591 4.934 4.340 0.004 0.000 0.265 105 R C -1.404 174.921 176.300 0.041 0.000 1.070 105 R CA -0.066 56.056 56.100 0.037 0.000 0.909 105 R CB 1.589 31.903 30.300 0.024 0.000 1.243 105 R HN 1.230 nan 8.270 nan 0.000 0.455 106 A N 2.436 125.296 122.820 0.067 0.000 2.386 106 A HA 0.733 5.055 4.320 0.004 0.000 0.311 106 A C -1.411 176.229 177.584 0.095 0.000 1.068 106 A CA -0.644 51.444 52.037 0.086 0.000 0.743 106 A CB 1.685 20.758 19.000 0.122 0.000 1.258 106 A HN 0.811 nan 8.150 nan 0.000 0.429 107 C N 2.573 121.927 119.300 0.090 0.000 2.698 107 C HA 0.991 5.453 4.460 0.004 0.000 0.309 107 C C -1.461 173.597 174.990 0.113 0.000 1.186 107 C CA -0.845 58.184 59.018 0.019 0.000 1.474 107 C CB 0.380 28.122 27.740 0.003 0.000 2.020 107 C HN 1.367 nan 8.230 nan 0.000 0.474 108 F N 2.489 122.401 119.950 -0.064 0.000 2.773 108 F HA 0.797 5.326 4.527 0.003 0.000 0.314 108 F C -0.669 175.095 175.800 -0.060 0.000 1.160 108 F CA -0.663 57.299 58.000 -0.064 0.000 0.920 108 F CB 0.706 39.675 39.000 -0.052 0.000 1.323 108 F HN 0.810 nan 8.300 nan 0.000 0.457 109 A N 1.529 124.426 122.820 0.128 0.000 2.276 109 A HA 0.859 5.182 4.320 0.004 0.000 0.316 109 A C -0.121 177.594 177.584 0.218 0.000 1.229 109 A CA -0.153 51.906 52.037 0.036 0.000 0.851 109 A CB 0.238 19.256 19.000 0.030 0.000 1.165 109 A HN 1.563 nan 8.150 nan 0.000 0.513 110 A N 1.566 124.453 122.820 0.111 0.000 2.287 110 A HA 0.606 4.928 4.320 0.004 0.000 0.273 110 A C 1.467 179.102 177.584 0.085 0.000 1.091 110 A CA 0.183 52.332 52.037 0.186 0.000 0.817 110 A CB 0.052 19.123 19.000 0.118 0.000 1.069 110 A HN 1.912 nan 8.150 nan 0.000 0.492 111 A N 0.164 123.029 122.820 0.074 0.000 1.930 111 A HA 0.428 4.750 4.320 0.004 0.000 0.217 111 A C 1.111 178.707 177.584 0.020 0.000 1.175 111 A CA 2.010 54.069 52.037 0.037 0.000 0.627 111 A CB -0.472 18.547 19.000 0.030 0.000 0.815 111 A HN 2.428 nan 8.150 nan 0.000 0.443 112 A N -2.143 120.691 122.820 0.023 0.000 2.599 112 A HA 0.620 4.942 4.320 0.004 0.000 0.294 112 A C -1.161 176.430 177.584 0.010 0.000 1.055 112 A CA -0.592 51.449 52.037 0.007 0.000 0.683 112 A CB 0.366 19.371 19.000 0.008 0.000 1.278 112 A HN 0.300 nan 8.150 nan 0.000 0.412 113 L N 0.612 121.835 121.223 -0.000 0.000 2.301 113 L HA 0.592 4.934 4.340 0.004 0.000 0.264 113 L C -2.323 174.565 176.870 0.029 0.000 1.016 113 L CA -2.381 52.463 54.840 0.007 0.000 0.821 113 L CB 2.029 44.081 42.059 -0.011 0.000 1.346 113 L HN 0.443 nan 8.230 nan 0.000 0.429 114 P HA 0.070 nan 4.420 nan 0.000 0.266 114 P C -0.615 176.756 177.300 0.118 0.000 1.195 114 P CA 0.090 63.221 63.100 0.052 0.000 0.768 114 P CB 0.291 32.004 31.700 0.022 0.000 0.838 115 K N 1.928 122.399 120.400 0.118 0.000 3.274 115 K HA -0.215 4.107 4.320 0.004 0.000 0.300 115 K C 0.996 177.712 176.600 0.193 0.000 1.230 115 K CA 0.668 57.074 56.287 0.199 0.000 0.884 115 K CB -2.365 30.301 32.500 0.276 0.000 1.242 115 K HN 0.930 nan 8.250 nan 0.000 0.467 116 G N -0.378 108.463 108.800 0.069 0.000 2.168 116 G HA2 -0.286 3.676 3.960 0.004 0.000 0.257 116 G HA3 -0.286 3.676 3.960 0.004 0.000 0.257 116 G C 0.331 175.136 174.900 -0.159 0.000 0.997 116 G CA 0.516 45.593 45.100 -0.038 0.000 0.708 116 G HN 0.993 nan 8.290 nan 0.000 0.520 117 A N -0.704 122.083 122.820 -0.056 0.000 2.555 117 A HA 0.524 4.846 4.320 0.004 0.000 0.233 117 A C 1.537 179.040 177.584 -0.135 0.000 1.060 117 A CA 0.808 52.776 52.037 -0.115 0.000 0.759 117 A CB 0.200 19.314 19.000 0.190 0.000 0.995 117 A HN 0.862 nan 8.150 nan 0.000 0.506 118 L N 1.672 122.796 121.223 -0.165 0.000 2.446 118 L HA 0.187 4.529 4.340 0.004 0.000 0.219 118 L C 0.413 177.217 176.870 -0.111 0.000 1.116 118 L CA 0.472 55.238 54.840 -0.123 0.000 0.844 118 L CB -0.060 41.929 42.059 -0.117 0.000 0.970 118 L HN 0.530 nan 8.230 nan 0.000 0.457 119 V N -0.415 119.450 119.914 -0.082 0.000 3.000 119 V HA 0.405 4.528 4.120 0.004 0.000 0.300 119 V C -1.835 174.215 176.094 -0.073 0.000 1.251 119 V CA -0.496 61.716 62.300 -0.146 0.000 0.972 119 V CB 2.581 34.309 31.823 -0.158 0.000 1.065 119 V HN 0.177 nan 8.190 nan 0.000 0.431 120 E N 4.044 124.167 120.200 -0.129 0.000 2.275 120 E HA 0.759 5.111 4.350 0.004 0.000 0.270 120 E C -2.130 174.435 176.600 -0.059 0.000 0.882 120 E CA -0.591 55.776 56.400 -0.054 0.000 0.758 120 E CB 2.442 32.108 29.700 -0.058 0.000 1.195 120 E HN 0.598 nan 8.360 nan 0.000 0.419 121 V N 4.367 124.305 119.914 0.040 0.000 2.577 121 V HA 0.298 4.420 4.120 0.004 0.000 0.303 121 V C -0.474 175.691 176.094 0.119 0.000 1.042 121 V CA -0.750 61.614 62.300 0.106 0.000 0.872 121 V CB 1.584 33.562 31.823 0.259 0.000 0.998 121 V HN 0.760 nan 8.190 nan 0.000 0.423 122 E N 3.749 124.018 120.200 0.116 0.000 2.264 122 E HA 0.884 5.236 4.350 0.004 0.000 0.260 122 E C -0.636 176.055 176.600 0.152 0.000 0.961 122 E CA -0.755 55.718 56.400 0.122 0.000 0.834 122 E CB 2.386 32.148 29.700 0.104 0.000 1.230 122 E HN 0.806 nan 8.360 nan 0.000 0.412 123 C N -0.501 118.882 119.300 0.138 0.000 3.312 123 C HA 0.723 5.185 4.460 0.004 0.000 0.332 123 C C -1.094 173.940 174.990 0.072 0.000 1.340 123 C CA -0.908 58.187 59.018 0.129 0.000 1.265 123 C CB -0.106 27.738 27.740 0.173 0.000 1.563 123 C HN 0.851 nan 8.230 nan 0.000 0.471 124 I N 1.910 122.493 120.570 0.022 0.000 2.530 124 I HA 0.751 4.923 4.170 0.004 0.000 0.297 124 I C 0.435 176.505 176.117 -0.077 0.000 1.011 124 I CA -0.208 61.023 61.300 -0.114 0.000 1.107 124 I CB 1.879 39.780 38.000 -0.164 0.000 1.285 124 I HN 1.168 nan 8.210 nan 0.000 0.436 125 A N 3.423 126.166 122.820 -0.127 0.000 2.566 125 A HA 0.765 5.088 4.320 0.004 0.000 0.292 125 A C -0.706 176.823 177.584 -0.091 0.000 1.112 125 A CA -0.542 51.461 52.037 -0.056 0.000 0.707 125 A CB 2.037 21.035 19.000 -0.003 0.000 1.302 125 A HN 0.545 nan 8.150 nan 0.000 0.409 126 T N 0.420 114.946 114.554 -0.046 0.000 2.943 126 T HA 0.609 4.961 4.350 0.004 0.000 0.284 126 T C 0.243 174.928 174.700 -0.025 0.000 1.015 126 T CA -0.454 61.622 62.100 -0.040 0.000 1.042 126 T CB 0.090 68.945 68.868 -0.023 0.000 1.055 126 T HN 0.484 nan 8.240 nan 0.000 0.500 127 L N 0.000 121.214 121.223 -0.015 0.000 2.949 127 L HA 0.000 4.342 4.340 0.004 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 127 L CB 0.000 42.062 42.059 0.005 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502