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 3fbe_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDLCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIGE NLIHASDSED SAVDEISIWF PET 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.597 177.584 0.022 0.000 1.274 -1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 -1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 0 G N -0.286 108.530 108.800 0.026 0.000 3.192 0 G HA2 0.467 4.425 3.960 -0.004 0.000 0.239 0 G HA3 0.467 4.425 3.960 -0.004 0.000 0.239 0 G C 0.161 175.091 174.900 0.050 0.000 1.084 0 G CA 0.032 45.154 45.100 0.035 0.000 0.784 0 G HN 0.350 nan 8.290 nan 0.000 0.540 1 L N 1.470 122.722 121.223 0.048 0.000 2.499 1 L HA 0.275 4.613 4.340 -0.004 0.000 0.273 1 L C 0.247 177.157 176.870 0.067 0.000 1.195 1 L CA 0.729 55.607 54.840 0.063 0.000 0.882 1 L CB 0.728 42.816 42.059 0.049 0.000 1.133 1 L HN 0.229 nan 8.230 nan 0.000 0.483 2 Q N 3.906 123.760 119.800 0.090 0.000 2.587 2 Q HA 0.642 4.979 4.340 -0.004 0.000 0.293 2 Q C -1.022 175.026 176.000 0.080 0.000 1.083 2 Q CA -1.109 54.739 55.803 0.074 0.000 0.792 2 Q CB 2.369 31.147 28.738 0.066 0.000 1.484 2 Q HN 0.490 nan 8.270 nan 0.000 0.446 3 R N -0.194 120.341 120.500 0.060 0.000 2.750 3 R HA 0.690 5.028 4.340 -0.004 0.000 0.281 3 R C -1.129 175.201 176.300 0.051 0.000 0.972 3 R CA -0.394 55.741 56.100 0.057 0.000 0.912 3 R CB 2.397 32.720 30.300 0.039 0.000 1.187 3 R HN 0.501 nan 8.270 nan 0.000 0.464 4 T N 1.576 116.164 114.554 0.057 0.000 2.883 4 T HA 0.468 4.816 4.350 -0.004 0.000 0.301 4 T C -1.745 173.019 174.700 0.107 0.000 1.158 4 T CA -0.665 61.471 62.100 0.061 0.000 1.007 4 T CB 1.341 70.209 68.868 -0.000 0.000 1.186 4 T HN 0.361 nan 8.240 nan 0.000 0.499 5 L N 4.248 125.559 121.223 0.147 0.000 2.295 5 L HA 0.837 5.175 4.340 -0.004 0.000 0.285 5 L C -1.106 175.887 176.870 0.205 0.000 1.035 5 L CA -0.303 54.657 54.840 0.200 0.000 0.806 5 L CB 1.182 43.420 42.059 0.298 0.000 1.214 5 L HN 0.459 nan 8.230 nan 0.000 0.426 6 V N 6.167 126.188 119.914 0.178 0.000 2.555 6 V HA 0.475 4.593 4.120 -0.004 0.000 0.302 6 V C -0.255 175.870 176.094 0.052 0.000 1.038 6 V CA -0.599 61.801 62.300 0.167 0.000 0.887 6 V CB 1.913 33.898 31.823 0.271 0.000 0.991 6 V HN 0.598 nan 8.190 nan 0.000 0.434 7 L N 5.227 126.468 121.223 0.030 0.000 2.313 7 L HA 0.566 4.903 4.340 -0.004 0.000 0.283 7 L C -0.726 176.140 176.870 -0.007 0.000 1.013 7 L CA -0.718 54.040 54.840 -0.137 0.000 0.816 7 L CB 1.762 43.614 42.059 -0.345 0.000 1.236 7 L HN 0.374 nan 8.230 nan 0.000 0.419 8 I N 3.265 123.845 120.570 0.017 0.000 2.352 8 I HA 0.244 4.412 4.170 -0.004 0.000 0.290 8 I C 0.473 176.657 176.117 0.112 0.000 1.036 8 I CA -0.258 61.078 61.300 0.059 0.000 1.336 8 I CB 0.795 38.818 38.000 0.039 0.000 1.407 8 I HN 0.598 nan 8.210 nan 0.000 0.497 9 K N 7.504 127.964 120.400 0.101 0.000 2.098 9 K HA 0.303 4.621 4.320 -0.004 0.000 0.244 9 K C -1.545 175.153 176.600 0.163 0.000 1.014 9 K CA -1.341 54.995 56.287 0.082 0.000 0.917 9 K CB 0.495 33.087 32.500 0.154 0.000 1.072 9 K HN 0.192 nan 8.250 nan 0.000 0.477 10 P HA -0.195 nan 4.420 nan 0.000 0.220 10 P C 0.440 177.871 177.300 0.218 0.000 1.148 10 P CA 1.269 64.385 63.100 0.028 0.000 0.803 10 P CB 0.073 31.558 31.700 -0.359 0.000 0.782 11 D N -0.101 120.482 120.400 0.304 0.000 2.218 11 D HA -0.127 4.510 4.640 -0.004 0.000 0.204 11 D C 1.721 178.132 176.300 0.185 0.000 0.976 11 D CA 1.348 55.533 54.000 0.309 0.000 0.853 11 D CB -1.030 39.980 40.800 0.350 0.000 0.939 11 D HN 0.111 nan 8.370 nan 0.000 0.481 12 A N -0.116 122.787 122.820 0.138 0.000 1.969 12 A HA -0.017 4.301 4.320 -0.004 0.000 0.218 12 A C 1.948 179.478 177.584 -0.090 0.000 1.169 12 A CA 0.711 52.736 52.037 -0.020 0.000 0.635 12 A CB -0.875 18.047 19.000 -0.130 0.000 0.810 12 A HN 0.201 nan 8.150 nan 0.000 0.445 13 F N -0.421 119.568 119.950 0.065 0.000 2.187 13 F HA -0.004 4.529 4.527 0.009 0.000 0.295 13 F C 2.319 178.155 175.800 0.060 0.000 1.091 13 F CA 1.328 59.369 58.000 0.069 0.000 1.308 13 F CB -0.354 38.695 39.000 0.083 0.000 1.030 13 F HN 0.256 nan 8.300 nan 0.000 0.487 14 E N 0.971 121.325 120.200 0.255 0.000 2.118 14 E HA -0.192 4.155 4.350 -0.004 0.000 0.195 14 E C 1.757 178.424 176.600 0.110 0.000 0.992 14 E CA 1.532 58.029 56.400 0.161 0.000 0.804 14 E CB -0.142 29.647 29.700 0.148 0.000 0.741 14 E HN 0.268 nan 8.360 nan 0.000 0.458 15 R N -0.898 119.656 120.500 0.090 0.000 2.362 15 R HA 0.256 4.594 4.340 -0.004 0.000 0.227 15 R C -0.057 176.259 176.300 0.027 0.000 0.905 15 R CA 0.640 56.771 56.100 0.051 0.000 1.067 15 R CB 0.437 30.762 30.300 0.042 0.000 1.078 15 R HN -0.043 nan 8.270 nan 0.000 0.516 16 S N 0.529 116.243 115.700 0.023 0.000 3.748 16 S HA -0.116 4.352 4.470 -0.004 0.000 0.329 16 S C 0.336 174.913 174.600 -0.038 0.000 1.104 16 S CA 0.362 58.559 58.200 -0.004 0.000 0.954 16 S CB -1.286 61.922 63.200 0.014 0.000 0.910 16 S HN 0.371 nan 8.310 nan 0.000 0.494 17 L N -0.330 120.851 121.223 -0.070 0.000 2.769 17 L HA 0.183 4.521 4.340 -0.004 0.000 0.240 17 L C 1.839 178.639 176.870 -0.115 0.000 1.163 17 L CA -0.051 54.748 54.840 -0.070 0.000 0.962 17 L CB 0.244 42.276 42.059 -0.044 0.000 1.258 17 L HN 0.305 nan 8.230 nan 0.000 0.513 18 V N 0.616 120.412 119.914 -0.196 0.000 2.261 18 V HA -0.319 3.798 4.120 -0.004 0.000 0.246 18 V C 2.722 178.747 176.094 -0.113 0.000 1.047 18 V CA 2.248 64.397 62.300 -0.251 0.000 1.015 18 V CB -0.649 30.931 31.823 -0.405 0.000 0.642 18 V HN 0.561 nan 8.190 nan 0.000 0.446 19 A N -0.118 122.658 122.820 -0.075 0.000 1.930 19 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 19 A C 2.177 179.749 177.584 -0.020 0.000 1.175 19 A CA 1.940 53.958 52.037 -0.031 0.000 0.627 19 A CB -0.535 18.453 19.000 -0.020 0.000 0.815 19 A HN 0.586 nan 8.150 nan 0.000 0.443 20 E N 0.543 120.725 120.200 -0.029 0.000 2.058 20 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 20 E C 1.657 178.247 176.600 -0.018 0.000 0.997 20 E CA 1.835 58.223 56.400 -0.020 0.000 0.801 20 E CB -0.411 29.275 29.700 -0.023 0.000 0.746 20 E HN 0.649 nan 8.360 nan 0.000 0.450 21 I N -0.302 120.252 120.570 -0.026 0.000 2.233 21 I HA -0.241 3.927 4.170 -0.004 0.000 0.243 21 I C 2.543 178.660 176.117 -0.000 0.000 1.093 21 I CA 1.193 62.482 61.300 -0.018 0.000 1.380 21 I CB -0.274 37.710 38.000 -0.026 0.000 1.067 21 I HN 0.188 nan 8.210 nan 0.000 0.413 22 M N 0.331 119.944 119.600 0.022 0.000 2.213 22 M HA -0.127 4.351 4.480 -0.004 0.000 0.263 22 M C 2.315 178.646 176.300 0.053 0.000 1.062 22 M CA 1.903 57.249 55.300 0.077 0.000 1.105 22 M CB -0.798 31.862 32.600 0.100 0.000 1.385 22 M HN 0.372 nan 8.290 nan 0.000 0.417 23 G N 0.082 108.898 108.800 0.026 0.000 2.408 23 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.217 23 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.217 23 G C 1.642 176.547 174.900 0.008 0.000 1.150 23 G CA 0.535 45.646 45.100 0.019 0.000 0.776 23 G HN 0.371 nan 8.290 nan 0.000 0.542 24 R N -0.279 120.219 120.500 -0.004 0.000 2.092 24 R HA 0.109 4.447 4.340 -0.004 0.000 0.231 24 R C 2.519 178.810 176.300 -0.014 0.000 1.119 24 R CA 0.921 57.015 56.100 -0.010 0.000 0.970 24 R CB -0.261 30.029 30.300 -0.018 0.000 0.864 24 R HN 0.389 nan 8.270 nan 0.000 0.440 25 I N 0.114 120.654 120.570 -0.049 0.000 2.286 25 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 25 I C 2.468 178.582 176.117 -0.006 0.000 1.104 25 I CA 1.117 62.349 61.300 -0.113 0.000 1.397 25 I CB -0.306 37.446 38.000 -0.413 0.000 1.072 25 I HN 0.265 nan 8.210 nan 0.000 0.417 26 E N 1.469 121.682 120.200 0.022 0.000 2.058 26 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 26 E C 2.026 178.641 176.600 0.026 0.000 0.997 26 E CA 1.272 57.709 56.400 0.061 0.000 0.801 26 E CB 0.175 29.917 29.700 0.071 0.000 0.746 26 E HN 0.191 nan 8.360 nan 0.000 0.450 27 K N 0.605 121.013 120.400 0.013 0.000 2.281 27 K HA -0.157 4.161 4.320 -0.004 0.000 0.203 27 K C 1.740 178.327 176.600 -0.020 0.000 1.046 27 K CA 0.910 57.195 56.287 -0.004 0.000 0.938 27 K CB -0.167 32.331 32.500 -0.002 0.000 0.737 27 K HN 0.083 nan 8.250 nan 0.000 0.458 28 K N 0.974 121.372 120.400 -0.003 0.000 2.437 28 K HA 0.029 4.347 4.320 -0.004 0.000 0.198 28 K C -0.148 176.308 176.600 -0.239 0.000 1.024 28 K CA 0.069 56.333 56.287 -0.037 0.000 1.148 28 K CB -0.173 32.388 32.500 0.102 0.000 0.860 28 K HN 0.154 nan 8.250 nan 0.000 0.515 29 N N -0.189 118.398 118.700 -0.188 0.000 2.815 29 N HA -0.177 4.561 4.740 -0.004 0.000 0.249 29 N C -1.250 174.020 175.510 -0.399 0.000 1.114 29 N CA -0.034 52.860 53.050 -0.261 0.000 0.717 29 N CB -0.882 37.435 38.487 -0.283 0.000 1.074 29 N HN 0.071 nan 8.380 nan 0.000 0.555 30 F N 1.065 120.998 119.950 -0.029 0.000 2.399 30 F HA 0.437 4.959 4.527 -0.008 0.000 0.334 30 F C 0.842 176.709 175.800 0.113 0.000 1.097 30 F CA -0.298 57.705 58.000 0.006 0.000 1.076 30 F CB 0.964 39.897 39.000 -0.112 0.000 1.162 30 F HN -0.257 nan 8.300 nan 0.000 0.495 31 K N 3.729 124.335 120.400 0.343 0.000 2.164 31 K HA 0.472 4.790 4.320 -0.004 0.000 0.258 31 K C -0.430 176.337 176.600 0.278 0.000 0.951 31 K CA -0.550 55.889 56.287 0.253 0.000 0.844 31 K CB 2.003 34.581 32.500 0.129 0.000 1.099 31 K HN 0.565 nan 8.250 nan 0.000 0.435 32 I N 2.090 122.748 120.570 0.146 0.000 2.533 32 I HA -0.063 4.105 4.170 -0.004 0.000 0.284 32 I C 1.272 177.346 176.117 -0.072 0.000 1.109 32 I CA -0.047 61.202 61.300 -0.084 0.000 1.412 32 I CB 0.612 38.556 38.000 -0.094 0.000 1.396 32 I HN 0.261 nan 8.210 nan 0.000 0.543 33 V N 4.350 124.177 119.914 -0.144 0.000 3.307 33 V HA 0.091 4.209 4.120 -0.004 0.000 0.244 33 V C 0.396 176.380 176.094 -0.184 0.000 1.196 33 V CA 0.820 63.047 62.300 -0.121 0.000 1.132 33 V CB 0.794 32.559 31.823 -0.097 0.000 0.875 33 V HN 0.927 nan 8.190 nan 0.000 0.468 34 S N -0.542 114.979 115.700 -0.297 0.000 2.565 34 S HA 0.759 5.227 4.470 -0.004 0.000 0.269 34 S C -0.992 173.472 174.600 -0.228 0.000 1.153 34 S CA -0.611 57.412 58.200 -0.294 0.000 0.835 34 S CB 2.548 65.465 63.200 -0.472 0.000 1.122 34 S HN 0.160 nan 8.310 nan 0.000 0.462 35 M N 1.017 120.663 119.600 0.077 0.000 2.414 35 M HA 0.567 5.045 4.480 -0.004 0.000 0.287 35 M C -2.479 173.997 176.300 0.293 0.000 1.181 35 M CA -0.250 55.181 55.300 0.218 0.000 0.933 35 M CB 1.979 34.616 32.600 0.061 0.000 1.732 35 M HN 0.845 nan 8.290 nan 0.000 0.486 36 K N 3.084 123.647 120.400 0.270 0.000 2.468 36 K HA 0.489 4.807 4.320 -0.004 0.000 0.252 36 K C -1.914 174.678 176.600 -0.015 0.000 0.932 36 K CA -0.588 55.696 56.287 -0.005 0.000 0.794 36 K CB 2.728 35.068 32.500 -0.268 0.000 1.241 36 K HN 0.583 nan 8.250 nan 0.000 0.428 37 F N 2.464 122.270 119.950 -0.240 0.000 2.408 37 F HA 0.441 4.965 4.527 -0.005 0.000 0.344 37 F C -1.355 174.259 175.800 -0.310 0.000 1.112 37 F CA -0.529 57.391 58.000 -0.134 0.000 1.096 37 F CB 0.658 39.624 39.000 -0.058 0.000 1.129 37 F HN 0.453 nan 8.300 nan 0.000 0.486 38 W N 5.487 126.299 121.300 -0.814 0.000 2.393 38 W HA 0.326 4.982 4.660 -0.006 0.000 0.315 38 W C 0.985 176.907 176.519 -0.994 0.000 1.009 38 W CA -0.614 56.343 57.345 -0.646 0.000 1.313 38 W CB 1.437 30.696 29.460 -0.336 0.000 1.269 38 W HN 0.623 nan 8.180 nan 0.000 0.420 39 S N 0.996 116.325 115.700 -0.617 0.000 2.399 39 S HA -0.116 4.352 4.470 -0.004 0.000 0.231 39 S C 0.599 175.038 174.600 -0.268 0.000 1.022 39 S CA 0.894 58.827 58.200 -0.445 0.000 0.983 39 S CB 0.183 63.329 63.200 -0.090 0.000 0.803 39 S HN 0.462 nan 8.310 nan 0.000 0.480 40 K N 0.625 120.942 120.400 -0.139 0.000 2.581 40 K HA 0.584 4.901 4.320 -0.004 0.000 0.249 40 K C -1.473 175.116 176.600 -0.019 0.000 0.966 40 K CA -0.505 55.722 56.287 -0.101 0.000 0.811 40 K CB 1.902 34.358 32.500 -0.072 0.000 1.223 40 K HN 0.205 nan 8.250 nan 0.000 0.438 41 A N 4.865 127.626 122.820 -0.098 0.000 2.401 41 A HA 0.432 4.750 4.320 -0.004 0.000 0.259 41 A C -2.359 175.127 177.584 -0.164 0.000 1.103 41 A CA -1.294 50.632 52.037 -0.184 0.000 0.789 41 A CB -0.128 18.680 19.000 -0.320 0.000 1.035 41 A HN 0.466 nan 8.150 nan 0.000 0.491 42 P HA 0.018 nan 4.420 nan 0.000 0.261 42 P C 0.837 178.024 177.300 -0.189 0.000 1.183 42 P CA 0.087 63.096 63.100 -0.150 0.000 0.761 42 P CB 0.436 32.042 31.700 -0.155 0.000 0.785 43 R N 5.086 125.510 120.500 -0.127 0.000 2.159 43 R HA -0.225 4.113 4.340 -0.004 0.000 0.237 43 R C 1.711 177.942 176.300 -0.114 0.000 1.131 43 R CA 1.668 57.700 56.100 -0.113 0.000 0.982 43 R CB -0.453 29.798 30.300 -0.082 0.000 0.868 43 R HN 0.476 nan 8.270 nan 0.000 0.453 44 N N 0.216 118.841 118.700 -0.124 0.000 2.188 44 N HA -0.163 4.574 4.740 -0.004 0.000 0.184 44 N C 1.508 176.898 175.510 -0.199 0.000 1.018 44 N CA 0.964 53.942 53.050 -0.120 0.000 0.858 44 N CB 0.059 38.483 38.487 -0.106 0.000 0.989 44 N HN 0.190 nan 8.380 nan 0.000 0.426 45 L N 1.683 122.700 121.223 -0.344 0.000 2.046 45 L HA -0.118 4.219 4.340 -0.004 0.000 0.208 45 L C 2.350 178.938 176.870 -0.471 0.000 1.077 45 L CA 1.000 55.467 54.840 -0.621 0.000 0.747 45 L CB -0.861 40.547 42.059 -1.085 0.000 0.896 45 L HN 0.243 nan 8.230 nan 0.000 0.432 46 I N -0.423 119.995 120.570 -0.253 0.000 2.142 46 I HA -0.265 3.903 4.170 -0.004 0.000 0.240 46 I C 2.448 178.629 176.117 0.107 0.000 1.078 46 I CA 1.266 62.559 61.300 -0.013 0.000 1.343 46 I CB -1.286 36.713 38.000 -0.001 0.000 1.046 46 I HN 0.383 nan 8.210 nan 0.000 0.405 47 E N 0.260 120.499 120.200 0.065 0.000 2.118 47 E HA -0.256 4.091 4.350 -0.004 0.000 0.195 47 E C 2.219 178.962 176.600 0.238 0.000 0.992 47 E CA 1.107 57.651 56.400 0.240 0.000 0.804 47 E CB -0.141 29.677 29.700 0.196 0.000 0.741 47 E HN 0.562 nan 8.360 nan 0.000 0.458 48 Q N -0.389 119.443 119.800 0.054 0.000 2.046 48 Q HA -0.209 4.129 4.340 -0.004 0.000 0.200 48 Q C 2.130 178.132 176.000 0.002 0.000 0.975 48 Q CA 1.508 57.307 55.803 -0.006 0.000 0.836 48 Q CB -0.171 28.492 28.738 -0.125 0.000 0.896 48 Q HN 0.384 nan 8.270 nan 0.000 0.428 49 H N -0.785 118.197 119.070 -0.146 0.000 2.353 49 H HA -0.178 4.376 4.556 -0.003 0.000 0.298 49 H C 0.376 175.571 175.328 -0.222 0.000 1.103 49 H CA 1.774 57.691 56.048 -0.218 0.000 1.293 49 H CB 0.053 29.659 29.762 -0.259 0.000 1.372 49 H HN 0.251 nan 8.280 nan 0.000 0.501 50 Y N 0.716 121.173 120.300 0.261 0.000 2.683 50 Y HA 0.102 4.648 4.550 -0.005 0.000 0.297 50 Y C 1.659 177.811 175.900 0.419 0.000 1.147 50 Y CA -0.378 57.933 58.100 0.353 0.000 1.274 50 Y CB 0.226 38.892 38.460 0.343 0.000 1.143 50 Y HN 0.314 nan 8.280 nan 0.000 0.527 51 K N 0.016 120.598 120.400 0.303 0.000 2.074 51 K HA -0.253 4.064 4.320 -0.004 0.000 0.209 51 K C 0.937 177.576 176.600 0.065 0.000 1.048 51 K CA 2.155 58.527 56.287 0.141 0.000 0.926 51 K CB -0.329 32.200 32.500 0.048 0.000 0.713 51 K HN 0.384 nan 8.250 nan 0.000 0.444 52 E N 0.300 120.573 120.200 0.121 0.000 2.510 52 E HA -0.116 4.232 4.350 -0.004 0.000 0.202 52 E C 0.790 177.292 176.600 -0.164 0.000 1.072 52 E CA 0.553 56.936 56.400 -0.029 0.000 0.883 52 E CB -0.087 29.583 29.700 -0.049 0.000 0.818 52 E HN 0.543 nan 8.360 nan 0.000 0.548 53 H N -1.244 117.842 119.070 0.027 0.000 2.674 53 H HA 0.131 4.686 4.556 -0.003 0.000 0.274 53 H C 1.724 176.770 175.328 -0.471 0.000 1.121 53 H CA 0.459 56.500 56.048 -0.011 0.000 1.132 53 H CB 0.784 30.762 29.762 0.359 0.000 1.606 53 H HN 0.139 nan 8.280 nan 0.000 0.558 54 S N 0.528 115.818 115.700 -0.684 0.000 2.447 54 S HA -0.110 4.358 4.470 -0.004 0.000 0.233 54 S C 1.077 175.263 174.600 -0.690 0.000 1.006 54 S CA 0.855 58.264 58.200 -1.318 0.000 0.957 54 S CB -0.010 62.699 63.200 -0.819 0.000 0.773 54 S HN 0.170 nan 8.310 nan 0.000 0.507 55 E N 1.617 121.581 120.200 -0.392 0.000 2.663 55 E HA 0.335 4.683 4.350 -0.004 0.000 0.240 55 E C -0.449 176.017 176.600 -0.225 0.000 1.227 55 E CA -0.141 56.112 56.400 -0.244 0.000 1.528 55 E CB 0.235 29.833 29.700 -0.169 0.000 1.472 55 E HN 0.389 nan 8.360 nan 0.000 0.433 56 Q N -0.740 118.886 119.800 -0.291 0.000 2.387 56 Q HA 0.272 4.610 4.340 -0.004 0.000 0.273 56 Q C 1.046 176.871 176.000 -0.292 0.000 1.089 56 Q CA -0.347 55.223 55.803 -0.387 0.000 0.824 56 Q CB 1.781 29.989 28.738 -0.883 0.000 1.367 56 Q HN 0.263 nan 8.270 nan 0.000 0.443 57 S N 0.482 116.059 115.700 -0.206 0.000 2.383 57 S HA -0.230 4.237 4.470 -0.004 0.000 0.229 57 S C 1.611 176.212 174.600 0.002 0.000 1.030 57 S CA 2.036 60.206 58.200 -0.052 0.000 1.002 57 S CB -0.655 62.564 63.200 0.032 0.000 0.829 57 S HN 0.718 nan 8.310 nan 0.000 0.467 58 Y N -0.695 119.663 120.300 0.096 0.000 2.511 58 Y HA 0.419 4.967 4.550 -0.002 0.000 0.279 58 Y C 1.797 177.752 175.900 0.091 0.000 1.157 58 Y CA -1.086 57.055 58.100 0.068 0.000 1.300 58 Y CB -0.961 37.519 38.460 0.033 0.000 1.052 58 Y HN 0.188 nan 8.280 nan 0.000 0.529 59 F N 2.428 122.308 119.950 -0.117 0.000 2.091 59 F HA -0.311 4.214 4.527 -0.003 0.000 0.299 59 F C 1.895 177.715 175.800 0.033 0.000 1.103 59 F CA 2.147 60.129 58.000 -0.030 0.000 1.228 59 F CB -0.160 38.790 39.000 -0.083 0.000 0.984 59 F HN 0.112 nan 8.300 nan 0.000 0.477 60 N N 0.108 118.808 118.700 0.001 0.000 2.270 60 N HA -0.146 4.592 4.740 -0.004 0.000 0.181 60 N C 1.233 176.701 175.510 -0.071 0.000 1.016 60 N CA 1.322 54.321 53.050 -0.086 0.000 0.870 60 N CB -0.434 38.062 38.487 0.014 0.000 0.979 60 N HN 0.385 nan 8.380 nan 0.000 0.431 61 D N 1.274 121.670 120.400 -0.006 0.000 2.123 61 D HA -0.085 4.553 4.640 -0.004 0.000 0.200 61 D C 2.107 178.414 176.300 0.012 0.000 0.976 61 D CA 0.296 54.304 54.000 0.013 0.000 0.831 61 D CB -0.262 40.559 40.800 0.036 0.000 0.974 61 D HN 0.115 nan 8.370 nan 0.000 0.469 62 L N 0.867 122.081 121.223 -0.015 0.000 1.989 62 L HA -0.176 4.162 4.340 -0.004 0.000 0.211 62 L C 2.199 179.014 176.870 -0.091 0.000 1.071 62 L CA 1.731 56.541 54.840 -0.051 0.000 0.749 62 L CB -0.780 41.208 42.059 -0.119 0.000 0.890 62 L HN 0.041 nan 8.230 nan 0.000 0.431 63 C N -0.028 119.124 119.300 -0.246 0.000 2.429 63 C HA -0.136 4.322 4.460 -0.004 0.000 0.277 63 C C 2.357 177.276 174.990 -0.118 0.000 1.262 63 C CA 0.739 59.618 59.018 -0.232 0.000 1.733 63 C CB -1.250 26.255 27.740 -0.392 0.000 2.010 63 C HN 0.605 nan 8.230 nan 0.000 0.483 64 D N 0.110 120.465 120.400 -0.074 0.000 2.104 64 D HA -0.143 4.495 4.640 -0.004 0.000 0.194 64 D C 1.749 178.058 176.300 0.015 0.000 0.994 64 D CA 1.153 55.138 54.000 -0.026 0.000 0.830 64 D CB -0.589 40.211 40.800 -0.000 0.000 0.959 64 D HN 0.582 nan 8.370 nan 0.000 0.452 65 F N 0.739 120.643 119.950 -0.076 0.000 2.134 65 F HA -0.207 4.315 4.527 -0.007 0.000 0.299 65 F C 2.112 177.881 175.800 -0.051 0.000 1.097 65 F CA 1.142 59.107 58.000 -0.058 0.000 1.264 65 F CB -0.021 38.941 39.000 -0.063 0.000 1.001 65 F HN -0.174 nan 8.300 nan 0.000 0.479 66 M N 0.686 120.092 119.600 -0.323 0.000 2.374 66 M HA -0.035 4.442 4.480 -0.004 0.000 0.264 66 M C 1.850 177.967 176.300 -0.304 0.000 1.067 66 M CA 1.149 56.214 55.300 -0.391 0.000 1.103 66 M CB -1.145 31.382 32.600 -0.121 0.000 1.402 66 M HN 0.304 nan 8.290 nan 0.000 0.444 67 V N -2.545 117.238 119.914 -0.219 0.000 3.483 67 V HA 0.170 4.288 4.120 -0.004 0.000 0.301 67 V C 1.685 177.684 176.094 -0.158 0.000 1.389 67 V CA 0.713 62.909 62.300 -0.173 0.000 1.101 67 V CB -0.869 30.881 31.823 -0.121 0.000 0.971 67 V HN 0.408 nan 8.190 nan 0.000 0.434 68 S N -0.262 115.324 115.700 -0.190 0.000 2.562 68 S HA 0.547 5.015 4.470 -0.004 0.000 0.221 68 S C 0.907 175.435 174.600 -0.121 0.000 0.975 68 S CA 0.574 58.705 58.200 -0.116 0.000 0.918 68 S CB 0.064 63.234 63.200 -0.050 0.000 0.772 68 S HN 1.236 nan 8.310 nan 0.000 0.531 69 G N 0.449 109.135 108.800 -0.190 0.000 2.548 69 G HA2 0.562 4.520 3.960 -0.004 0.000 0.301 69 G HA3 0.562 4.520 3.960 -0.004 0.000 0.301 69 G C -3.566 171.150 174.900 -0.305 0.000 1.349 69 G CA -1.269 43.718 45.100 -0.188 0.000 0.792 69 G HN 0.064 nan 8.290 nan 0.000 0.481 70 P HA 0.455 nan 4.420 nan 0.000 0.270 70 P C -0.419 176.487 177.300 -0.656 0.000 1.223 70 P CA -0.019 62.610 63.100 -0.784 0.000 0.785 70 P CB 0.784 31.709 31.700 -1.292 0.000 0.923 71 I N -1.537 118.758 120.570 -0.458 0.000 2.969 71 I HA 0.633 4.801 4.170 -0.004 0.000 0.307 71 I C -1.339 174.822 176.117 0.073 0.000 1.149 71 I CA -0.953 60.292 61.300 -0.092 0.000 1.008 71 I CB 2.054 39.926 38.000 -0.212 0.000 1.232 71 I HN 0.096 nan 8.210 nan 0.000 0.435 72 I N 3.379 124.096 120.570 0.245 0.000 2.436 72 I HA 0.471 4.639 4.170 -0.004 0.000 0.289 72 I C -0.385 175.777 176.117 0.076 0.000 1.010 72 I CA -0.519 60.947 61.300 0.277 0.000 1.098 72 I CB 2.205 40.426 38.000 0.369 0.000 1.266 72 I HN 0.822 nan 8.210 nan 0.000 0.434 73 S N 7.093 122.857 115.700 0.106 0.000 2.489 73 S HA 0.827 5.295 4.470 -0.004 0.000 0.291 73 S C -0.674 174.072 174.600 0.244 0.000 1.151 73 S CA -0.629 57.552 58.200 -0.032 0.000 1.082 73 S CB 1.466 64.550 63.200 -0.193 0.000 1.019 73 S HN 0.459 nan 8.310 nan 0.000 0.492 74 I N 2.016 122.676 120.570 0.149 0.000 2.619 74 I HA 0.362 4.529 4.170 -0.004 0.000 0.292 74 I C -1.091 174.950 176.117 -0.127 0.000 1.100 74 I CA -1.170 60.110 61.300 -0.033 0.000 1.043 74 I CB 2.428 40.244 38.000 -0.307 0.000 1.239 74 I HN 0.410 nan 8.210 nan 0.000 0.420 75 V N 5.924 125.643 119.914 -0.326 0.000 2.383 75 V HA 0.342 4.460 4.120 -0.004 0.000 0.275 75 V C -0.750 175.165 176.094 -0.299 0.000 1.036 75 V CA -0.431 61.705 62.300 -0.275 0.000 0.889 75 V CB 0.791 32.386 31.823 -0.380 0.000 0.985 75 V HN 0.442 nan 8.190 nan 0.000 0.459 76 Y N 2.775 123.052 120.300 -0.038 0.000 2.420 76 Y HA 0.567 5.114 4.550 -0.005 0.000 0.334 76 Y C 0.364 176.274 175.900 0.016 0.000 1.094 76 Y CA -0.460 57.634 58.100 -0.011 0.000 1.126 76 Y CB 1.863 40.286 38.460 -0.060 0.000 1.217 76 Y HN 0.646 nan 8.280 nan 0.000 0.462 77 E N 1.645 122.018 120.200 0.288 0.000 2.248 77 E HA 0.725 5.073 4.350 -0.004 0.000 0.267 77 E C -0.883 175.934 176.600 0.361 0.000 0.877 77 E CA -0.673 55.866 56.400 0.232 0.000 0.759 77 E CB 1.929 31.706 29.700 0.128 0.000 1.182 77 E HN 0.858 nan 8.360 nan 0.000 0.418 78 G N 1.363 110.377 108.800 0.356 0.000 2.322 78 G HA2 0.138 4.096 3.960 -0.004 0.000 0.295 78 G HA3 0.138 4.096 3.960 -0.004 0.000 0.295 78 G C -1.055 174.014 174.900 0.282 0.000 1.369 78 G CA -0.765 44.525 45.100 0.317 0.000 0.821 78 G HN 0.392 nan 8.290 nan 0.000 0.536 79 T N 1.053 115.688 114.554 0.136 0.000 2.831 79 T HA 0.332 4.679 4.350 -0.004 0.000 0.291 79 T C 0.649 175.477 174.700 0.213 0.000 0.981 79 T CA 1.805 63.975 62.100 0.117 0.000 1.174 79 T CB 0.554 69.440 68.868 0.030 0.000 0.929 79 T HN 1.090 nan 8.240 nan 0.000 0.532 80 D N 1.556 122.048 120.400 0.154 0.000 2.837 80 D HA -0.245 4.393 4.640 -0.004 0.000 0.230 80 D C 1.181 177.568 176.300 0.145 0.000 1.152 80 D CA 0.840 54.917 54.000 0.129 0.000 0.736 80 D CB -1.056 39.810 40.800 0.109 0.000 1.084 80 D HN 0.688 nan 8.370 nan 0.000 0.429 81 A N -0.286 122.627 122.820 0.154 0.000 1.908 81 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 81 A C 2.431 179.892 177.584 -0.205 0.000 1.181 81 A CA 1.543 53.525 52.037 -0.092 0.000 0.627 81 A CB -0.442 18.531 19.000 -0.046 0.000 0.818 81 A HN 0.536 nan 8.150 nan 0.000 0.445 82 I N 0.412 120.939 120.570 -0.071 0.000 2.099 82 I HA -0.299 3.869 4.170 -0.004 0.000 0.239 82 I C 2.996 179.067 176.117 -0.077 0.000 1.066 82 I CA 1.944 63.205 61.300 -0.065 0.000 1.324 82 I CB -0.273 37.720 38.000 -0.012 0.000 1.037 82 I HN 0.540 nan 8.210 nan 0.000 0.401 83 S N 0.452 116.129 115.700 -0.038 0.000 2.387 83 S HA -0.089 4.379 4.470 -0.004 0.000 0.226 83 S C 1.996 176.573 174.600 -0.038 0.000 1.026 83 S CA 0.491 58.674 58.200 -0.028 0.000 0.972 83 S CB -0.208 62.993 63.200 0.001 0.000 0.814 83 S HN 0.270 nan 8.310 nan 0.000 0.477 84 K N 1.232 121.615 120.400 -0.028 0.000 2.097 84 K HA 0.142 4.460 4.320 -0.004 0.000 0.205 84 K C 2.078 178.607 176.600 -0.118 0.000 1.050 84 K CA 1.137 57.426 56.287 0.004 0.000 0.938 84 K CB -0.488 32.142 32.500 0.216 0.000 0.718 84 K HN 0.489 nan 8.250 nan 0.000 0.442 85 I N 0.590 120.978 120.570 -0.304 0.000 2.617 85 I HA -0.160 4.008 4.170 -0.004 0.000 0.256 85 I C 2.585 178.589 176.117 -0.188 0.000 1.167 85 I CA 0.441 61.533 61.300 -0.347 0.000 1.469 85 I CB -0.103 37.589 38.000 -0.513 0.000 1.098 85 I HN 0.102 nan 8.210 nan 0.000 0.436 86 R N 1.290 121.705 120.500 -0.143 0.000 2.083 86 R HA -0.137 4.201 4.340 -0.004 0.000 0.237 86 R C 2.336 178.598 176.300 -0.064 0.000 1.137 86 R CA 1.533 57.576 56.100 -0.095 0.000 0.951 86 R CB -0.361 29.897 30.300 -0.070 0.000 0.851 86 R HN 0.373 nan 8.270 nan 0.000 0.434 87 R N 0.053 120.524 120.500 -0.049 0.000 2.096 87 R HA -0.115 4.223 4.340 -0.004 0.000 0.235 87 R C 2.230 178.513 176.300 -0.029 0.000 1.127 87 R CA 0.857 56.941 56.100 -0.026 0.000 0.968 87 R CB -0.360 29.935 30.300 -0.009 0.000 0.861 87 R HN 0.056 nan 8.270 nan 0.000 0.440 88 L N 1.462 122.659 121.223 -0.043 0.000 2.093 88 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 88 L C 2.527 179.370 176.870 -0.045 0.000 1.085 88 L CA 1.719 56.534 54.840 -0.041 0.000 0.755 88 L CB -0.732 41.290 42.059 -0.062 0.000 0.904 88 L HN 0.220 nan 8.230 nan 0.000 0.435 89 Q N -0.739 119.026 119.800 -0.058 0.000 2.050 89 Q HA -0.017 4.321 4.340 -0.004 0.000 0.202 89 Q C 1.408 177.391 176.000 -0.028 0.000 0.980 89 Q CA 1.290 57.066 55.803 -0.045 0.000 0.840 89 Q CB -0.162 28.540 28.738 -0.060 0.000 0.898 89 Q HN 0.519 nan 8.270 nan 0.000 0.424 90 G N 1.281 110.066 108.800 -0.026 0.000 2.582 90 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.288 90 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.288 90 G C -0.303 174.591 174.900 -0.010 0.000 1.247 90 G CA 0.374 45.465 45.100 -0.016 0.000 0.972 90 G HN 0.868 nan 8.290 nan 0.000 0.557 91 N N -1.707 116.988 118.700 -0.008 0.000 2.934 91 N HA 0.514 5.252 4.740 -0.004 0.000 0.253 91 N C 0.866 176.370 175.510 -0.010 0.000 1.466 91 N CA -0.211 52.834 53.050 -0.007 0.000 0.858 91 N CB 0.451 38.935 38.487 -0.004 0.000 1.459 91 N HN 1.406 nan 8.380 nan 0.000 0.532 92 I N -2.194 118.368 120.570 -0.013 0.000 3.334 92 I HA 0.126 4.294 4.170 -0.004 0.000 0.282 92 I C 0.291 176.400 176.117 -0.013 0.000 1.313 92 I CA 0.683 61.974 61.300 -0.015 0.000 1.396 92 I CB -0.334 37.653 38.000 -0.022 0.000 1.054 92 I HN 0.395 nan 8.210 nan 0.000 0.495 93 L N 0.672 121.889 121.223 -0.010 0.000 2.477 93 L HA 0.184 4.522 4.340 -0.004 0.000 0.220 93 L C 0.300 177.166 176.870 -0.007 0.000 1.106 93 L CA 0.357 55.192 54.840 -0.008 0.000 0.851 93 L CB -0.026 42.029 42.059 -0.007 0.000 0.994 93 L HN 0.208 nan 8.230 nan 0.000 0.462 94 T N 1.166 115.716 114.554 -0.006 0.000 2.821 94 T HA 0.357 4.705 4.350 -0.004 0.000 0.307 94 T C -2.470 172.227 174.700 -0.006 0.000 1.034 94 T CA -1.438 60.659 62.100 -0.005 0.000 0.953 94 T CB 1.454 70.319 68.868 -0.005 0.000 0.968 94 T HN -0.196 nan 8.240 nan 0.000 0.462 95 P HA 0.377 nan 4.420 nan 0.000 0.272 95 P C 1.174 178.471 177.300 -0.005 0.000 1.223 95 P CA 0.622 63.719 63.100 -0.005 0.000 0.784 95 P CB 0.588 32.285 31.700 -0.005 0.000 0.923 96 G N 0.491 109.287 108.800 -0.005 0.000 2.279 96 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.223 96 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.223 96 G C 0.384 175.280 174.900 -0.006 0.000 1.015 96 G CA 0.314 45.411 45.100 -0.005 0.000 0.621 96 G HN 0.853 nan 8.290 nan 0.000 0.506 97 T N -0.766 113.784 114.554 -0.008 0.000 2.902 97 T HA 0.727 5.075 4.350 -0.004 0.000 0.280 97 T C 1.767 176.459 174.700 -0.012 0.000 0.992 97 T CA -0.117 61.976 62.100 -0.011 0.000 1.015 97 T CB 1.568 70.428 68.868 -0.012 0.000 1.044 97 T HN 0.285 nan 8.240 nan 0.000 0.520 98 I N 0.509 121.070 120.570 -0.016 0.000 2.127 98 I HA -0.186 3.982 4.170 -0.004 0.000 0.241 98 I C 3.122 179.234 176.117 -0.009 0.000 1.075 98 I CA 1.467 62.758 61.300 -0.014 0.000 1.334 98 I CB -0.383 37.606 38.000 -0.018 0.000 1.040 98 I HN 0.677 nan 8.210 nan 0.000 0.405 99 R N 0.609 121.104 120.500 -0.009 0.000 2.092 99 R HA -0.085 4.253 4.340 -0.004 0.000 0.231 99 R C 2.435 178.730 176.300 -0.009 0.000 1.119 99 R CA 1.326 57.422 56.100 -0.007 0.000 0.970 99 R CB -0.662 29.635 30.300 -0.006 0.000 0.864 99 R HN 0.478 nan 8.270 nan 0.000 0.440 100 G N 0.994 109.788 108.800 -0.009 0.000 2.422 100 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.218 100 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.218 100 G C 0.838 175.733 174.900 -0.008 0.000 1.146 100 G CA 0.959 46.054 45.100 -0.009 0.000 0.769 100 G HN 0.226 nan 8.290 nan 0.000 0.547 101 D N -0.313 120.082 120.400 -0.008 0.000 2.277 101 D HA 0.114 4.752 4.640 -0.004 0.000 0.209 101 D C 2.429 178.725 176.300 -0.007 0.000 0.970 101 D CA 0.383 54.378 54.000 -0.007 0.000 0.874 101 D CB 0.274 41.070 40.800 -0.007 0.000 0.982 101 D HN 0.346 nan 8.370 nan 0.000 0.504 102 L N -0.531 120.688 121.223 -0.007 0.000 2.642 102 L HA 0.409 4.747 4.340 -0.004 0.000 0.233 102 L C 0.822 177.689 176.870 -0.004 0.000 1.077 102 L CA -0.113 54.724 54.840 -0.005 0.000 0.879 102 L CB 0.455 42.511 42.059 -0.005 0.000 1.151 102 L HN -0.162 nan 8.230 nan 0.000 0.495 103 A N 0.092 122.908 122.820 -0.007 0.000 2.330 103 A HA 0.627 4.945 4.320 -0.004 0.000 0.329 103 A C -0.281 177.291 177.584 -0.019 0.000 1.135 103 A CA -0.244 51.786 52.037 -0.011 0.000 0.817 103 A CB 1.196 20.190 19.000 -0.010 0.000 1.269 103 A HN 0.110 nan 8.150 nan 0.000 0.469 104 N N -0.319 118.364 118.700 -0.028 0.000 2.471 104 N HA 0.192 4.930 4.740 -0.004 0.000 0.270 104 N C -1.656 173.825 175.510 -0.048 0.000 1.490 104 N CA -0.024 53.007 53.050 -0.032 0.000 0.850 104 N CB 0.493 38.965 38.487 -0.025 0.000 1.411 104 N HN 0.710 nan 8.380 nan 0.000 0.488 105 D N -1.045 119.316 120.400 -0.065 0.000 2.857 105 D HA 0.302 4.940 4.640 -0.004 0.000 0.227 105 D C 1.461 177.695 176.300 -0.109 0.000 1.192 105 D CA -0.644 53.299 54.000 -0.095 0.000 0.857 105 D CB 1.514 42.235 40.800 -0.132 0.000 1.645 105 D HN 0.057 nan 8.370 nan 0.000 0.482 106 I N 1.061 121.561 120.570 -0.116 0.000 2.194 106 I HA -0.001 4.167 4.170 -0.004 0.000 0.246 106 I C 1.880 177.886 176.117 -0.184 0.000 1.093 106 I CA 1.641 62.860 61.300 -0.134 0.000 1.355 106 I CB -0.393 37.522 38.000 -0.141 0.000 1.046 106 I HN 0.423 nan 8.210 nan 0.000 0.413 107 G N -0.005 108.652 108.800 -0.239 0.000 2.641 107 G HA2 0.106 4.064 3.960 -0.004 0.000 0.207 107 G HA3 0.106 4.064 3.960 -0.004 0.000 0.207 107 G C 0.679 175.315 174.900 -0.439 0.000 1.137 107 G CA -0.245 44.656 45.100 -0.332 0.000 0.824 107 G HN 0.388 nan 8.290 nan 0.000 0.547 108 E N 1.937 121.861 120.200 -0.461 0.000 1.892 108 E HA 0.115 4.463 4.350 -0.004 0.000 0.271 108 E C -0.174 176.354 176.600 -0.120 0.000 1.146 108 E CA -0.313 55.835 56.400 -0.419 0.000 1.096 108 E CB 0.163 29.628 29.700 -0.390 0.000 1.155 108 E HN 0.509 nan 8.360 nan 0.000 0.458 109 N N 3.039 121.721 118.700 -0.031 0.000 2.291 109 N HA 0.101 4.839 4.740 -0.004 0.000 0.244 109 N C 0.672 176.222 175.510 0.067 0.000 1.216 109 N CA -0.323 52.733 53.050 0.011 0.000 0.879 109 N CB 0.090 38.573 38.487 -0.006 0.000 1.167 109 N HN 0.399 nan 8.380 nan 0.000 0.515 110 L N -1.870 119.427 121.223 0.122 0.000 3.737 110 L HA -0.280 4.058 4.340 -0.004 0.000 0.370 110 L C 0.060 176.990 176.870 0.101 0.000 0.709 110 L CA 1.740 56.645 54.840 0.108 0.000 2.983 110 L CB -1.068 41.021 42.059 0.050 0.000 0.704 110 L HN 0.450 nan 8.230 nan 0.000 0.728 111 I N -1.243 119.387 120.570 0.100 0.000 2.722 111 I HA 0.489 4.657 4.170 -0.004 0.000 0.295 111 I C -0.667 175.536 176.117 0.143 0.000 1.161 111 I CA -0.659 60.697 61.300 0.094 0.000 1.032 111 I CB 2.056 40.082 38.000 0.043 0.000 1.244 111 I HN 0.173 nan 8.210 nan 0.000 0.421 112 H N 6.166 125.275 119.070 0.065 0.000 2.495 112 H HA 0.861 5.414 4.556 -0.004 0.000 0.348 112 H C -1.390 173.986 175.328 0.080 0.000 1.113 112 H CA -0.273 55.837 56.048 0.104 0.000 1.195 112 H CB 1.823 31.676 29.762 0.152 0.000 1.521 112 H HN 0.749 nan 8.280 nan 0.000 0.509 113 A N 3.424 125.850 122.820 -0.657 0.000 2.414 113 A HA 0.494 4.812 4.320 -0.004 0.000 0.306 113 A C -0.570 176.689 177.584 -0.541 0.000 1.054 113 A CA -0.825 50.970 52.037 -0.404 0.000 0.724 113 A CB 1.297 20.176 19.000 -0.201 0.000 1.267 113 A HN 0.755 nan 8.150 nan 0.000 0.418 114 S N 1.176 116.787 115.700 -0.148 0.000 2.552 114 S HA 0.147 4.615 4.470 -0.004 0.000 0.289 114 S C 0.616 175.192 174.600 -0.041 0.000 1.304 114 S CA 0.607 58.810 58.200 0.005 0.000 1.063 114 S CB 0.493 63.750 63.200 0.096 0.000 0.848 114 S HN 0.795 nan 8.310 nan 0.000 0.499 115 D N -0.031 120.371 120.400 0.004 0.000 2.340 115 D HA 0.121 4.759 4.640 -0.004 0.000 0.217 115 D C 0.308 176.618 176.300 0.017 0.000 1.081 115 D CA -0.134 53.869 54.000 0.004 0.000 0.842 115 D CB -0.047 40.769 40.800 0.028 0.000 0.934 115 D HN 0.420 nan 8.370 nan 0.000 0.511 116 S N -1.859 113.855 115.700 0.025 0.000 2.627 116 S HA 0.178 4.646 4.470 -0.004 0.000 0.268 116 S C 0.433 175.052 174.600 0.031 0.000 1.130 116 S CA -0.859 57.355 58.200 0.024 0.000 0.819 116 S CB 0.841 64.057 63.200 0.026 0.000 1.100 116 S HN -0.115 nan 8.310 nan 0.000 0.465 117 E N 0.665 120.881 120.200 0.028 0.000 2.097 117 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 117 E C 0.750 177.371 176.600 0.036 0.000 1.000 117 E CA 1.902 58.322 56.400 0.032 0.000 0.804 117 E CB -0.261 29.455 29.700 0.028 0.000 0.740 117 E HN 0.616 nan 8.360 nan 0.000 0.454 118 D N 0.246 120.665 120.400 0.031 0.000 2.097 118 D HA -0.080 4.558 4.640 -0.004 0.000 0.197 118 D C 2.156 178.478 176.300 0.037 0.000 0.984 118 D CA 1.009 55.027 54.000 0.030 0.000 0.826 118 D CB -0.303 40.511 40.800 0.023 0.000 0.973 118 D HN -0.019 nan 8.370 nan 0.000 0.460 119 S N 0.710 116.435 115.700 0.041 0.000 2.383 119 S HA -0.157 4.310 4.470 -0.004 0.000 0.229 119 S C 2.097 176.742 174.600 0.075 0.000 1.030 119 S CA 1.159 59.389 58.200 0.051 0.000 1.002 119 S CB -0.259 62.979 63.200 0.065 0.000 0.829 119 S HN 0.372 nan 8.310 nan 0.000 0.467 120 A N 1.334 124.200 122.820 0.077 0.000 1.858 120 A HA -0.045 4.273 4.320 -0.004 0.000 0.216 120 A C 2.380 180.025 177.584 0.103 0.000 1.190 120 A CA 1.601 53.697 52.037 0.098 0.000 0.617 120 A CB -1.054 17.990 19.000 0.073 0.000 0.827 120 A HN 0.329 nan 8.150 nan 0.000 0.443 121 V N 0.750 120.710 119.914 0.076 0.000 2.332 121 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 121 V C 2.444 178.585 176.094 0.079 0.000 1.055 121 V CA 2.536 64.880 62.300 0.073 0.000 1.038 121 V CB -0.797 31.057 31.823 0.052 0.000 0.651 121 V HN 0.686 nan 8.190 nan 0.000 0.450 122 D N -0.123 120.315 120.400 0.063 0.000 2.117 122 D HA -0.174 4.464 4.640 -0.004 0.000 0.197 122 D C 2.196 178.537 176.300 0.069 0.000 0.987 122 D CA 1.630 55.657 54.000 0.045 0.000 0.829 122 D CB -0.023 40.788 40.800 0.018 0.000 0.961 122 D HN 0.567 nan 8.370 nan 0.000 0.460 123 E N -0.437 119.832 120.200 0.115 0.000 2.072 123 E HA -0.031 4.316 4.350 -0.004 0.000 0.190 123 E C 2.421 179.243 176.600 0.371 0.000 0.982 123 E CA 0.349 56.885 56.400 0.227 0.000 0.803 123 E CB 0.067 29.922 29.700 0.258 0.000 0.755 123 E HN 0.352 nan 8.360 nan 0.000 0.453 124 I N 0.897 121.652 120.570 0.309 0.000 2.208 124 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 124 I C 2.369 178.681 176.117 0.326 0.000 1.097 124 I CA 0.768 62.286 61.300 0.364 0.000 1.363 124 I CB -0.228 37.909 38.000 0.229 0.000 1.051 124 I HN 0.032 nan 8.210 nan 0.000 0.413 125 S N 0.908 116.722 115.700 0.190 0.000 2.365 125 S HA -0.193 4.275 4.470 -0.004 0.000 0.225 125 S C 1.977 176.620 174.600 0.072 0.000 1.039 125 S CA 1.543 59.815 58.200 0.121 0.000 1.033 125 S CB -0.346 62.892 63.200 0.062 0.000 0.887 125 S HN 0.334 nan 8.310 nan 0.000 0.447 126 I N -0.738 119.836 120.570 0.006 0.000 2.179 126 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 126 I C 2.022 177.941 176.117 -0.331 0.000 1.088 126 I CA 1.460 62.622 61.300 -0.230 0.000 1.357 126 I CB -0.313 37.455 38.000 -0.386 0.000 1.051 126 I HN 0.393 nan 8.210 nan 0.000 0.409 127 W N -0.594 120.707 121.300 0.002 0.000 2.737 127 W HA 0.091 4.752 4.660 0.002 0.000 0.262 127 W C 0.588 176.865 176.519 -0.404 0.000 1.282 127 W CA -0.100 57.138 57.345 -0.179 0.000 1.386 127 W CB 0.082 29.434 29.460 -0.179 0.000 1.099 127 W HN -0.119 nan 8.180 nan 0.000 0.621 128 F N 1.049 121.170 119.950 0.286 0.000 2.564 128 F HA 0.299 4.823 4.527 -0.005 0.000 0.329 128 F C -1.557 174.313 175.800 0.118 0.000 1.458 128 F CA -2.249 55.870 58.000 0.199 0.000 1.117 128 F CB 0.463 39.568 39.000 0.174 0.000 1.383 128 F HN -0.272 nan 8.300 nan 0.000 0.571 129 P HA -0.226 nan 4.420 nan 0.000 0.221 129 P C 0.911 178.277 177.300 0.109 0.000 1.145 129 P CA 1.360 64.523 63.100 0.105 0.000 0.795 129 P CB 0.165 31.894 31.700 0.048 0.000 0.775 130 E N 1.261 121.543 120.200 0.137 0.000 2.335 130 E HA -0.015 4.333 4.350 -0.004 0.000 0.191 130 E C 0.394 177.059 176.600 0.108 0.000 1.150 130 E CA 0.155 56.621 56.400 0.109 0.000 1.001 130 E CB -1.550 28.215 29.700 0.109 0.000 1.127 130 E HN 0.271 nan 8.360 nan 0.000 0.462 131 T N 0.000 114.623 114.554 0.116 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.157 62.100 0.094 0.000 1.349 131 T CB 0.000 68.913 68.868 0.074 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658