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 2b8q_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.925 174.900 0.042 0.000 0.946 0 G CA 0.000 45.117 45.100 0.029 0.000 0.502 1 L N 2.039 123.286 121.223 0.039 0.000 2.540 1 L HA 0.295 4.633 4.340 -0.003 0.000 0.276 1 L C 0.402 177.311 176.870 0.064 0.000 1.212 1 L CA 0.683 55.556 54.840 0.054 0.000 0.893 1 L CB 0.605 42.689 42.059 0.041 0.000 1.138 1 L HN 0.349 nan 8.230 nan 0.000 0.491 2 Q N 4.004 123.859 119.800 0.091 0.000 2.528 2 Q HA 0.633 4.971 4.340 -0.003 0.000 0.289 2 Q C -1.145 174.915 176.000 0.099 0.000 1.091 2 Q CA -1.109 54.745 55.803 0.084 0.000 0.797 2 Q CB 2.954 31.742 28.738 0.082 0.000 1.466 2 Q HN 0.501 nan 8.270 nan 0.000 0.436 3 R N 0.423 120.971 120.500 0.079 0.000 2.574 3 R HA 0.583 4.921 4.340 -0.003 0.000 0.288 3 R C -1.088 175.255 176.300 0.072 0.000 1.004 3 R CA -0.511 55.637 56.100 0.079 0.000 0.895 3 R CB 2.369 32.700 30.300 0.052 0.000 1.191 3 R HN 0.595 nan 8.270 nan 0.000 0.444 4 T N 1.671 116.273 114.554 0.080 0.000 2.906 4 T HA 0.535 4.883 4.350 -0.003 0.000 0.295 4 T C -1.426 173.339 174.700 0.109 0.000 1.075 4 T CA -0.670 61.477 62.100 0.077 0.000 1.005 4 T CB 1.526 70.411 68.868 0.028 0.000 1.136 4 T HN 0.376 nan 8.240 nan 0.000 0.498 5 L N 4.032 125.342 121.223 0.145 0.000 2.295 5 L HA 0.833 5.171 4.340 -0.003 0.000 0.285 5 L C -1.164 175.823 176.870 0.195 0.000 1.035 5 L CA -0.286 54.670 54.840 0.193 0.000 0.806 5 L CB 1.322 43.561 42.059 0.299 0.000 1.214 5 L HN 0.469 nan 8.230 nan 0.000 0.426 6 V N 6.013 126.019 119.914 0.152 0.000 2.680 6 V HA 0.529 4.647 4.120 -0.003 0.000 0.309 6 V C -0.444 175.679 176.094 0.048 0.000 1.052 6 V CA -0.615 61.772 62.300 0.146 0.000 0.908 6 V CB 2.068 34.023 31.823 0.221 0.000 1.001 6 V HN 0.616 nan 8.190 nan 0.000 0.431 7 L N 5.017 126.269 121.223 0.048 0.000 2.381 7 L HA 0.598 4.936 4.340 -0.003 0.000 0.274 7 L C -0.779 176.093 176.870 0.002 0.000 0.988 7 L CA -0.438 54.330 54.840 -0.120 0.000 0.824 7 L CB 2.114 43.979 42.059 -0.323 0.000 1.263 7 L HN 0.464 nan 8.230 nan 0.000 0.410 8 I N 3.699 124.280 120.570 0.018 0.000 2.304 8 I HA 0.230 4.398 4.170 -0.003 0.000 0.291 8 I C 0.185 176.375 176.117 0.121 0.000 1.018 8 I CA -0.489 60.857 61.300 0.077 0.000 1.260 8 I CB 1.119 39.163 38.000 0.073 0.000 1.390 8 I HN 0.543 nan 8.210 nan 0.000 0.475 9 K N 7.205 127.672 120.400 0.111 0.000 2.138 9 K HA 0.227 4.545 4.320 -0.003 0.000 0.251 9 K C -1.661 175.037 176.600 0.163 0.000 1.015 9 K CA -1.341 54.999 56.287 0.088 0.000 0.917 9 K CB 0.448 33.037 32.500 0.148 0.000 1.021 9 K HN 0.208 nan 8.250 nan 0.000 0.485 10 P HA -0.266 nan 4.420 nan 0.000 0.216 10 P C 0.568 177.991 177.300 0.205 0.000 1.154 10 P CA 1.616 64.717 63.100 0.002 0.000 0.865 10 P CB 0.053 31.529 31.700 -0.374 0.000 0.789 11 D N -0.436 120.134 120.400 0.284 0.000 2.218 11 D HA -0.152 4.486 4.640 -0.003 0.000 0.204 11 D C 1.752 178.166 176.300 0.191 0.000 0.976 11 D CA 1.583 55.755 54.000 0.288 0.000 0.853 11 D CB -1.113 39.883 40.800 0.328 0.000 0.939 11 D HN 0.147 nan 8.370 nan 0.000 0.481 12 A N 0.187 123.109 122.820 0.170 0.000 1.902 12 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 12 A C 2.053 179.624 177.584 -0.022 0.000 1.181 12 A CA 1.050 53.106 52.037 0.032 0.000 0.623 12 A CB -1.026 17.939 19.000 -0.058 0.000 0.818 12 A HN 0.211 nan 8.150 nan 0.000 0.443 13 F N -0.209 119.779 119.950 0.064 0.000 2.206 13 F HA -0.057 4.473 4.527 0.005 0.000 0.298 13 F C 2.453 178.288 175.800 0.059 0.000 1.090 13 F CA 1.345 59.386 58.000 0.069 0.000 1.323 13 F CB -0.237 38.815 39.000 0.086 0.000 1.028 13 F HN 0.210 nan 8.300 nan 0.000 0.492 14 E N 0.894 121.244 120.200 0.249 0.000 2.058 14 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 14 E C 1.835 178.499 176.600 0.107 0.000 0.997 14 E CA 1.238 57.732 56.400 0.158 0.000 0.801 14 E CB -0.097 29.690 29.700 0.145 0.000 0.746 14 E HN 0.365 nan 8.360 nan 0.000 0.450 15 R N -0.233 120.320 120.500 0.088 0.000 2.334 15 R HA 0.128 4.466 4.340 -0.003 0.000 0.220 15 R C 0.370 176.686 176.300 0.027 0.000 0.917 15 R CA 0.310 56.441 56.100 0.051 0.000 1.073 15 R CB 0.279 30.605 30.300 0.044 0.000 1.056 15 R HN -0.062 nan 8.270 nan 0.000 0.506 16 S N 0.624 116.338 115.700 0.024 0.000 3.614 16 S HA -0.135 4.333 4.470 -0.003 0.000 0.360 16 S C 0.431 175.006 174.600 -0.042 0.000 1.023 16 S CA 0.468 58.662 58.200 -0.010 0.000 1.114 16 S CB -1.186 62.019 63.200 0.008 0.000 0.907 16 S HN 0.415 nan 8.310 nan 0.000 0.470 17 L N -0.568 120.615 121.223 -0.067 0.000 2.857 17 L HA 0.170 4.508 4.340 -0.003 0.000 0.249 17 L C 1.838 178.641 176.870 -0.112 0.000 1.172 17 L CA -0.094 54.707 54.840 -0.065 0.000 0.980 17 L CB 0.208 42.246 42.059 -0.034 0.000 1.299 17 L HN 0.302 nan 8.230 nan 0.000 0.535 18 V N 0.684 120.474 119.914 -0.206 0.000 2.255 18 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 18 V C 2.749 178.764 176.094 -0.132 0.000 1.051 18 V CA 2.239 64.377 62.300 -0.271 0.000 1.018 18 V CB -0.675 30.838 31.823 -0.516 0.000 0.641 18 V HN 0.561 nan 8.190 nan 0.000 0.445 19 A N -0.090 122.672 122.820 -0.096 0.000 1.933 19 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 19 A C 2.185 179.752 177.584 -0.028 0.000 1.175 19 A CA 2.023 54.033 52.037 -0.045 0.000 0.628 19 A CB -0.510 18.469 19.000 -0.034 0.000 0.814 19 A HN 0.616 nan 8.150 nan 0.000 0.444 20 E N 0.440 120.619 120.200 -0.035 0.000 2.058 20 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 20 E C 1.676 178.264 176.600 -0.019 0.000 0.997 20 E CA 1.745 58.131 56.400 -0.023 0.000 0.801 20 E CB -0.407 29.279 29.700 -0.024 0.000 0.746 20 E HN 0.631 nan 8.360 nan 0.000 0.450 21 I N -0.095 120.460 120.570 -0.025 0.000 2.142 21 I HA -0.276 3.892 4.170 -0.003 0.000 0.240 21 I C 2.619 178.737 176.117 0.002 0.000 1.078 21 I CA 1.402 62.693 61.300 -0.014 0.000 1.343 21 I CB -0.295 37.696 38.000 -0.015 0.000 1.046 21 I HN 0.204 nan 8.210 nan 0.000 0.405 22 M N 0.340 119.953 119.600 0.022 0.000 2.267 22 M HA -0.151 4.327 4.480 -0.003 0.000 0.263 22 M C 2.238 178.564 176.300 0.043 0.000 1.063 22 M CA 1.856 57.200 55.300 0.074 0.000 1.090 22 M CB -0.701 31.956 32.600 0.095 0.000 1.392 22 M HN 0.414 nan 8.290 nan 0.000 0.422 23 G N 0.032 108.843 108.800 0.017 0.000 2.408 23 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.217 23 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.217 23 G C 1.616 176.516 174.900 -0.000 0.000 1.150 23 G CA 0.351 45.457 45.100 0.011 0.000 0.776 23 G HN 0.390 nan 8.290 nan 0.000 0.542 24 R N -0.145 120.349 120.500 -0.010 0.000 2.115 24 R HA 0.078 4.416 4.340 -0.003 0.000 0.230 24 R C 2.470 178.755 176.300 -0.025 0.000 1.111 24 R CA 0.938 57.028 56.100 -0.015 0.000 0.976 24 R CB -0.318 29.970 30.300 -0.020 0.000 0.870 24 R HN 0.400 nan 8.270 nan 0.000 0.445 25 I N 0.326 120.856 120.570 -0.067 0.000 2.406 25 I HA -0.182 3.986 4.170 -0.003 0.000 0.249 25 I C 2.532 178.617 176.117 -0.054 0.000 1.122 25 I CA 1.017 62.229 61.300 -0.147 0.000 1.431 25 I CB -0.239 37.489 38.000 -0.454 0.000 1.087 25 I HN 0.220 nan 8.210 nan 0.000 0.424 26 E N 1.708 121.895 120.200 -0.022 0.000 2.106 26 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 26 E C 1.973 178.582 176.600 0.015 0.000 0.984 26 E CA 1.026 57.442 56.400 0.028 0.000 0.806 26 E CB 0.174 29.906 29.700 0.053 0.000 0.750 26 E HN 0.308 nan 8.360 nan 0.000 0.458 27 K N 0.312 120.717 120.400 0.008 0.000 2.439 27 K HA -0.118 4.200 4.320 -0.003 0.000 0.197 27 K C 1.765 178.360 176.600 -0.009 0.000 1.041 27 K CA 0.715 57.000 56.287 -0.002 0.000 0.970 27 K CB 0.066 32.565 32.500 -0.002 0.000 0.773 27 K HN -0.074 nan 8.250 nan 0.000 0.479 28 K N 1.145 121.555 120.400 0.017 0.000 2.444 28 K HA 0.004 4.322 4.320 -0.003 0.000 0.193 28 K C 0.238 176.744 176.600 -0.158 0.000 1.024 28 K CA 0.335 56.633 56.287 0.018 0.000 1.077 28 K CB -0.190 32.427 32.500 0.196 0.000 0.833 28 K HN 0.174 nan 8.250 nan 0.000 0.517 29 N N -1.260 117.353 118.700 -0.145 0.000 2.952 29 N HA -0.181 4.557 4.740 -0.003 0.000 0.245 29 N C -1.133 174.170 175.510 -0.345 0.000 1.029 29 N CA -0.081 52.829 53.050 -0.233 0.000 0.870 29 N CB -1.051 37.275 38.487 -0.269 0.000 1.121 29 N HN 0.050 nan 8.380 nan 0.000 0.559 30 F N 1.544 121.451 119.950 -0.072 0.000 2.389 30 F HA 0.402 4.923 4.527 -0.009 0.000 0.337 30 F C 1.020 176.848 175.800 0.046 0.000 1.112 30 F CA 0.094 58.063 58.000 -0.053 0.000 1.192 30 F CB 0.762 39.645 39.000 -0.195 0.000 1.185 30 F HN -0.232 nan 8.300 nan 0.000 0.552 31 K N 3.226 123.800 120.400 0.290 0.000 2.156 31 K HA 0.485 4.803 4.320 -0.003 0.000 0.254 31 K C -0.550 176.249 176.600 0.332 0.000 0.950 31 K CA -0.574 55.862 56.287 0.249 0.000 0.849 31 K CB 2.134 34.707 32.500 0.122 0.000 1.100 31 K HN 0.543 nan 8.250 nan 0.000 0.434 32 I N 2.711 123.408 120.570 0.211 0.000 2.379 32 I HA -0.030 4.138 4.170 -0.003 0.000 0.290 32 I C 1.372 177.470 176.117 -0.031 0.000 1.063 32 I CA -0.208 61.102 61.300 0.016 0.000 1.351 32 I CB 0.776 38.764 38.000 -0.020 0.000 1.410 32 I HN 0.267 nan 8.210 nan 0.000 0.505 33 V N 4.437 124.292 119.914 -0.099 0.000 2.436 33 V HA 0.037 4.155 4.120 -0.003 0.000 0.240 33 V C 0.798 176.789 176.094 -0.173 0.000 1.040 33 V CA 1.067 63.303 62.300 -0.105 0.000 1.052 33 V CB 0.200 31.957 31.823 -0.111 0.000 0.707 33 V HN 0.728 nan 8.190 nan 0.000 0.469 34 S N -0.186 115.329 115.700 -0.308 0.000 2.599 34 S HA 0.823 5.291 4.470 -0.003 0.000 0.287 34 S C -0.750 173.707 174.600 -0.238 0.000 1.105 34 S CA -0.389 57.586 58.200 -0.376 0.000 0.899 34 S CB 2.518 65.139 63.200 -0.964 0.000 1.100 34 S HN 0.347 nan 8.310 nan 0.000 0.482 35 M N 1.960 121.601 119.600 0.068 0.000 2.373 35 M HA 0.455 4.933 4.480 -0.003 0.000 0.290 35 M C -2.527 173.940 176.300 0.278 0.000 1.143 35 M CA -0.285 55.136 55.300 0.202 0.000 0.949 35 M CB 1.519 34.149 32.600 0.050 0.000 1.756 35 M HN 0.618 nan 8.290 nan 0.000 0.494 36 K N 3.378 123.939 120.400 0.267 0.000 2.468 36 K HA 0.520 4.838 4.320 -0.003 0.000 0.252 36 K C -1.947 174.652 176.600 -0.002 0.000 0.932 36 K CA -0.594 55.706 56.287 0.023 0.000 0.794 36 K CB 2.934 35.317 32.500 -0.195 0.000 1.241 36 K HN 0.580 nan 8.250 nan 0.000 0.428 37 F N 2.427 122.233 119.950 -0.240 0.000 2.420 37 F HA 0.507 5.032 4.527 -0.004 0.000 0.342 37 F C -1.508 174.120 175.800 -0.287 0.000 1.113 37 F CA -0.551 57.381 58.000 -0.114 0.000 1.059 37 F CB 0.734 39.711 39.000 -0.038 0.000 1.128 37 F HN 0.454 nan 8.300 nan 0.000 0.475 38 W N 5.174 125.897 121.300 -0.962 0.000 2.475 38 W HA 0.348 5.004 4.660 -0.005 0.000 0.320 38 W C 0.922 176.768 176.519 -1.121 0.000 1.022 38 W CA -0.696 56.194 57.345 -0.758 0.000 1.240 38 W CB 1.511 30.748 29.460 -0.371 0.000 1.328 38 W HN 0.618 nan 8.180 nan 0.000 0.439 39 S N 1.078 116.381 115.700 -0.662 0.000 2.419 39 S HA -0.105 4.363 4.470 -0.003 0.000 0.233 39 S C 0.559 174.996 174.600 -0.270 0.000 1.016 39 S CA 0.845 58.791 58.200 -0.422 0.000 0.974 39 S CB 0.155 63.323 63.200 -0.053 0.000 0.786 39 S HN 0.482 nan 8.310 nan 0.000 0.492 40 K N 0.444 120.752 120.400 -0.154 0.000 2.651 40 K HA 0.538 4.856 4.320 -0.003 0.000 0.259 40 K C -1.476 175.101 176.600 -0.038 0.000 1.017 40 K CA -0.330 55.889 56.287 -0.112 0.000 0.897 40 K CB 1.552 34.005 32.500 -0.077 0.000 1.262 40 K HN 0.209 nan 8.250 nan 0.000 0.460 41 A N 4.812 127.561 122.820 -0.119 0.000 2.401 41 A HA 0.440 4.758 4.320 -0.003 0.000 0.259 41 A C -2.346 175.125 177.584 -0.188 0.000 1.103 41 A CA -1.180 50.726 52.037 -0.219 0.000 0.789 41 A CB -0.170 18.602 19.000 -0.380 0.000 1.035 41 A HN 0.467 nan 8.150 nan 0.000 0.491 42 P HA 0.041 nan 4.420 nan 0.000 0.262 42 P C 0.883 178.073 177.300 -0.183 0.000 1.182 42 P CA -0.023 62.986 63.100 -0.153 0.000 0.761 42 P CB 0.446 32.054 31.700 -0.152 0.000 0.795 43 R N 4.037 124.463 120.500 -0.123 0.000 2.105 43 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 43 R C 1.864 178.098 176.300 -0.109 0.000 1.135 43 R CA 1.780 57.815 56.100 -0.109 0.000 0.967 43 R CB -0.347 29.907 30.300 -0.077 0.000 0.861 43 R HN 0.607 nan 8.270 nan 0.000 0.442 44 N N 0.528 119.159 118.700 -0.114 0.000 2.223 44 N HA -0.190 4.548 4.740 -0.003 0.000 0.185 44 N C 1.655 177.058 175.510 -0.178 0.000 1.016 44 N CA 1.048 54.035 53.050 -0.106 0.000 0.863 44 N CB -0.268 38.161 38.487 -0.096 0.000 0.983 44 N HN 0.133 nan 8.380 nan 0.000 0.429 45 L N 1.261 122.297 121.223 -0.313 0.000 2.056 45 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 45 L C 2.530 179.142 176.870 -0.431 0.000 1.078 45 L CA 0.914 55.410 54.840 -0.573 0.000 0.749 45 L CB -0.670 40.801 42.059 -0.980 0.000 0.901 45 L HN 0.134 nan 8.230 nan 0.000 0.433 46 I N -0.448 119.998 120.570 -0.206 0.000 2.179 46 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 46 I C 2.397 178.619 176.117 0.174 0.000 1.088 46 I CA 1.302 62.632 61.300 0.050 0.000 1.357 46 I CB -1.005 37.008 38.000 0.023 0.000 1.051 46 I HN 0.415 nan 8.210 nan 0.000 0.409 47 E N 0.388 120.648 120.200 0.101 0.000 2.110 47 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 47 E C 2.173 178.921 176.600 0.246 0.000 0.988 47 E CA 0.979 57.536 56.400 0.260 0.000 0.804 47 E CB -0.118 29.723 29.700 0.234 0.000 0.745 47 E HN 0.598 nan 8.360 nan 0.000 0.458 48 Q N -0.164 119.678 119.800 0.068 0.000 2.046 48 Q HA -0.208 4.130 4.340 -0.003 0.000 0.200 48 Q C 2.114 178.128 176.000 0.023 0.000 0.975 48 Q CA 1.489 57.295 55.803 0.006 0.000 0.836 48 Q CB -0.292 28.379 28.738 -0.111 0.000 0.896 48 Q HN 0.398 nan 8.270 nan 0.000 0.428 49 H N -0.503 118.519 119.070 -0.079 0.000 2.390 49 H HA -0.176 4.378 4.556 -0.003 0.000 0.298 49 H C 0.417 175.661 175.328 -0.140 0.000 1.106 49 H CA 1.622 57.599 56.048 -0.118 0.000 1.297 49 H CB 0.090 29.800 29.762 -0.087 0.000 1.375 49 H HN 0.253 nan 8.280 nan 0.000 0.509 50 Y N 0.533 120.991 120.300 0.263 0.000 2.681 50 Y HA 0.114 4.661 4.550 -0.004 0.000 0.267 50 Y C 1.665 177.799 175.900 0.389 0.000 1.166 50 Y CA -0.384 57.943 58.100 0.378 0.000 1.209 50 Y CB 0.315 39.025 38.460 0.416 0.000 1.161 50 Y HN 0.285 nan 8.280 nan 0.000 0.534 51 K N 0.034 120.607 120.400 0.289 0.000 2.160 51 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 51 K C 0.808 177.425 176.600 0.028 0.000 1.047 51 K CA 2.111 58.468 56.287 0.117 0.000 0.930 51 K CB -0.264 32.256 32.500 0.033 0.000 0.720 51 K HN 0.428 nan 8.250 nan 0.000 0.450 52 E N 0.175 120.408 120.200 0.054 0.000 2.472 52 E HA -0.096 4.252 4.350 -0.003 0.000 0.200 52 E C 1.178 177.673 176.600 -0.175 0.000 1.046 52 E CA 0.491 56.842 56.400 -0.082 0.000 0.871 52 E CB -0.007 29.619 29.700 -0.122 0.000 0.806 52 E HN 0.528 nan 8.360 nan 0.000 0.533 53 H N -0.856 118.264 119.070 0.083 0.000 2.705 53 H HA 0.098 4.652 4.556 -0.003 0.000 0.269 53 H C 2.102 177.277 175.328 -0.256 0.000 0.998 53 H CA 0.745 56.838 56.048 0.075 0.000 1.193 53 H CB 0.632 30.631 29.762 0.395 0.000 1.485 53 H HN 0.146 nan 8.280 nan 0.000 0.521 54 S N 1.048 116.443 115.700 -0.509 0.000 2.444 54 S HA -0.179 4.289 4.470 -0.003 0.000 0.244 54 S C 1.364 175.546 174.600 -0.697 0.000 1.025 54 S CA 1.345 58.812 58.200 -1.221 0.000 0.995 54 S CB -0.019 62.715 63.200 -0.778 0.000 0.781 54 S HN 0.299 nan 8.310 nan 0.000 0.496 55 E N 0.476 120.458 120.200 -0.363 0.000 2.481 55 E HA 0.228 4.576 4.350 -0.003 0.000 0.198 55 E C 0.234 176.719 176.600 -0.193 0.000 1.027 55 E CA 0.099 56.362 56.400 -0.229 0.000 0.900 55 E CB -0.096 29.508 29.700 -0.159 0.000 0.993 55 E HN 0.595 nan 8.360 nan 0.000 0.482 56 Q N 0.517 120.164 119.800 -0.255 0.000 2.368 56 Q HA 0.116 4.454 4.340 -0.003 0.000 0.237 56 Q C 1.440 177.257 176.000 -0.305 0.000 0.987 56 Q CA 0.083 55.658 55.803 -0.380 0.000 0.896 56 Q CB 1.085 29.283 28.738 -0.899 0.000 1.241 56 Q HN 0.107 nan 8.270 nan 0.000 0.485 57 S N 0.621 116.183 115.700 -0.229 0.000 2.402 57 S HA -0.190 4.278 4.470 -0.003 0.000 0.229 57 S C 1.567 176.159 174.600 -0.015 0.000 1.021 57 S CA 1.500 59.659 58.200 -0.068 0.000 0.974 57 S CB -0.522 62.682 63.200 0.007 0.000 0.800 57 S HN 0.688 nan 8.310 nan 0.000 0.484 58 Y N -0.288 120.061 120.300 0.081 0.000 2.546 58 Y HA 0.372 4.921 4.550 -0.002 0.000 0.287 58 Y C 1.705 177.630 175.900 0.042 0.000 1.158 58 Y CA -1.097 57.025 58.100 0.038 0.000 1.307 58 Y CB -1.014 37.448 38.460 0.003 0.000 1.036 58 Y HN 0.206 nan 8.280 nan 0.000 0.532 59 F N 2.402 122.243 119.950 -0.182 0.000 2.027 59 F HA -0.349 4.176 4.527 -0.003 0.000 0.297 59 F C 2.037 177.834 175.800 -0.004 0.000 1.129 59 F CA 2.366 60.323 58.000 -0.072 0.000 1.195 59 F CB -0.392 38.542 39.000 -0.109 0.000 0.960 59 F HN 0.063 nan 8.300 nan 0.000 0.485 60 N N 0.665 119.302 118.700 -0.105 0.000 2.084 60 N HA -0.195 4.543 4.740 -0.003 0.000 0.190 60 N C 1.457 176.874 175.510 -0.154 0.000 1.030 60 N CA 1.761 54.694 53.050 -0.195 0.000 0.849 60 N CB -0.753 37.728 38.487 -0.010 0.000 1.012 60 N HN 0.430 nan 8.380 nan 0.000 0.423 61 D N 0.584 120.951 120.400 -0.054 0.000 2.144 61 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 61 D C 1.606 177.892 176.300 -0.023 0.000 0.984 61 D CA 0.558 54.545 54.000 -0.022 0.000 0.834 61 D CB -0.442 40.365 40.800 0.013 0.000 0.955 61 D HN 0.375 nan 8.370 nan 0.000 0.465 62 N N 0.522 119.188 118.700 -0.056 0.000 2.142 62 N HA -0.126 4.612 4.740 -0.003 0.000 0.186 62 N C 1.749 177.196 175.510 -0.106 0.000 1.023 62 N CA 0.852 53.862 53.050 -0.067 0.000 0.852 62 N CB -0.019 38.367 38.487 -0.168 0.000 0.998 62 N HN 0.112 nan 8.380 nan 0.000 0.424 63 C N 1.012 120.154 119.300 -0.264 0.000 2.425 63 C HA -0.050 4.409 4.460 -0.003 0.000 0.277 63 C C 2.179 177.082 174.990 -0.145 0.000 1.280 63 C CA 0.333 59.199 59.018 -0.253 0.000 1.744 63 C CB -0.962 26.525 27.740 -0.422 0.000 1.989 63 C HN 0.497 nan 8.230 nan 0.000 0.491 64 D N 0.024 120.363 120.400 -0.101 0.000 2.117 64 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 64 D C 1.755 178.047 176.300 -0.014 0.000 0.982 64 D CA 1.069 55.036 54.000 -0.054 0.000 0.828 64 D CB -0.554 40.230 40.800 -0.026 0.000 0.967 64 D HN 0.593 nan 8.370 nan 0.000 0.464 65 F N 1.145 121.039 119.950 -0.094 0.000 2.102 65 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 65 F C 2.112 177.872 175.800 -0.066 0.000 1.105 65 F CA 1.100 59.057 58.000 -0.072 0.000 1.239 65 F CB -0.069 38.886 39.000 -0.074 0.000 0.991 65 F HN -0.218 nan 8.300 nan 0.000 0.474 66 M N -0.101 119.241 119.600 -0.430 0.000 2.539 66 M HA -0.080 4.398 4.480 -0.003 0.000 0.261 66 M C 1.777 177.862 176.300 -0.359 0.000 1.069 66 M CA 0.701 55.709 55.300 -0.486 0.000 1.081 66 M CB -0.881 31.612 32.600 -0.177 0.000 1.412 66 M HN 0.221 nan 8.290 nan 0.000 0.482 67 V N 0.026 119.781 119.914 -0.264 0.000 3.578 67 V HA 0.021 4.139 4.120 -0.003 0.000 0.290 67 V C 1.788 177.775 176.094 -0.178 0.000 1.376 67 V CA 0.851 63.033 62.300 -0.196 0.000 1.083 67 V CB -0.043 31.697 31.823 -0.137 0.000 0.911 67 V HN 0.529 nan 8.190 nan 0.000 0.433 68 S N -0.590 114.985 115.700 -0.208 0.000 2.603 68 S HA 0.410 4.878 4.470 -0.003 0.000 0.220 68 S C 0.775 175.294 174.600 -0.136 0.000 0.967 68 S CA 0.478 58.599 58.200 -0.132 0.000 0.920 68 S CB 0.232 63.395 63.200 -0.062 0.000 0.773 68 S HN 0.737 nan 8.310 nan 0.000 0.529 69 G N 0.402 109.080 108.800 -0.202 0.000 2.488 69 G HA2 0.537 4.495 3.960 -0.003 0.000 0.301 69 G HA3 0.537 4.495 3.960 -0.003 0.000 0.301 69 G C -3.608 171.104 174.900 -0.314 0.000 1.339 69 G CA -1.147 43.834 45.100 -0.198 0.000 0.803 69 G HN 0.091 nan 8.290 nan 0.000 0.482 70 P HA 0.563 nan 4.420 nan 0.000 0.272 70 P C -0.541 176.340 177.300 -0.699 0.000 1.240 70 P CA -0.175 62.458 63.100 -0.778 0.000 0.791 70 P CB 0.853 31.850 31.700 -1.171 0.000 0.978 71 I N -2.498 117.770 120.570 -0.504 0.000 2.913 71 I HA 0.594 4.762 4.170 -0.003 0.000 0.302 71 I C -1.586 174.572 176.117 0.069 0.000 1.246 71 I CA -0.808 60.432 61.300 -0.100 0.000 1.010 71 I CB 1.892 39.751 38.000 -0.234 0.000 1.259 71 I HN 0.103 nan 8.210 nan 0.000 0.434 72 I N 3.594 124.301 120.570 0.229 0.000 2.436 72 I HA 0.529 4.697 4.170 -0.003 0.000 0.289 72 I C -0.414 175.733 176.117 0.051 0.000 1.010 72 I CA -0.584 60.867 61.300 0.251 0.000 1.098 72 I CB 2.272 40.478 38.000 0.343 0.000 1.266 72 I HN 0.818 nan 8.210 nan 0.000 0.434 73 S N 7.133 122.874 115.700 0.068 0.000 2.451 73 S HA 0.814 5.283 4.470 -0.003 0.000 0.301 73 S C -0.697 174.028 174.600 0.208 0.000 1.116 73 S CA -0.637 57.519 58.200 -0.073 0.000 1.093 73 S CB 1.334 64.349 63.200 -0.309 0.000 1.017 73 S HN 0.456 nan 8.310 nan 0.000 0.482 74 I N 2.072 122.698 120.570 0.093 0.000 2.647 74 I HA 0.425 4.593 4.170 -0.003 0.000 0.295 74 I C -1.105 174.910 176.117 -0.171 0.000 1.078 74 I CA -1.250 59.999 61.300 -0.085 0.000 1.048 74 I CB 2.483 40.233 38.000 -0.418 0.000 1.239 74 I HN 0.398 nan 8.210 nan 0.000 0.421 75 V N 5.651 125.360 119.914 -0.342 0.000 2.328 75 V HA 0.351 4.469 4.120 -0.003 0.000 0.278 75 V C -0.806 175.133 176.094 -0.259 0.000 1.021 75 V CA -0.514 61.624 62.300 -0.269 0.000 0.838 75 V CB 0.702 32.281 31.823 -0.406 0.000 0.999 75 V HN 0.447 nan 8.190 nan 0.000 0.447 76 Y N 2.892 123.183 120.300 -0.015 0.000 2.334 76 Y HA 0.531 5.080 4.550 -0.002 0.000 0.328 76 Y C 0.468 176.405 175.900 0.062 0.000 1.130 76 Y CA -0.359 57.755 58.100 0.023 0.000 1.163 76 Y CB 1.729 40.183 38.460 -0.011 0.000 1.207 76 Y HN 0.630 nan 8.280 nan 0.000 0.471 77 E N 1.801 122.192 120.200 0.319 0.000 2.222 77 E HA 0.723 5.072 4.350 -0.003 0.000 0.267 77 E C -0.783 176.014 176.600 0.328 0.000 0.884 77 E CA -0.661 55.882 56.400 0.239 0.000 0.764 77 E CB 1.739 31.516 29.700 0.129 0.000 1.169 77 E HN 0.847 nan 8.360 nan 0.000 0.413 78 G N 1.435 110.421 108.800 0.311 0.000 2.338 78 G HA2 0.141 4.100 3.960 -0.003 0.000 0.295 78 G HA3 0.141 4.100 3.960 -0.003 0.000 0.295 78 G C -1.085 173.941 174.900 0.210 0.000 1.461 78 G CA -0.817 44.415 45.100 0.220 0.000 0.817 78 G HN 0.384 nan 8.290 nan 0.000 0.556 79 T N 1.187 115.771 114.554 0.049 0.000 2.784 79 T HA 0.356 4.704 4.350 -0.003 0.000 0.291 79 T C 0.673 175.475 174.700 0.169 0.000 0.942 79 T CA 1.670 63.812 62.100 0.069 0.000 1.161 79 T CB 0.654 69.516 68.868 -0.011 0.000 0.885 79 T HN 1.036 nan 8.240 nan 0.000 0.534 80 D N 1.796 122.284 120.400 0.147 0.000 2.945 80 D HA -0.259 4.379 4.640 -0.003 0.000 0.225 80 D C 1.312 177.720 176.300 0.180 0.000 1.158 80 D CA 0.898 54.979 54.000 0.135 0.000 0.805 80 D CB -1.108 39.758 40.800 0.110 0.000 1.098 80 D HN 0.683 nan 8.370 nan 0.000 0.426 81 A N 0.041 123.015 122.820 0.257 0.000 1.915 81 A HA -0.267 4.051 4.320 -0.003 0.000 0.220 81 A C 2.439 179.946 177.584 -0.127 0.000 1.198 81 A CA 1.965 54.058 52.037 0.094 0.000 0.647 81 A CB -0.677 18.409 19.000 0.143 0.000 0.825 81 A HN 0.582 nan 8.150 nan 0.000 0.456 82 I N -1.044 119.509 120.570 -0.028 0.000 2.099 82 I HA -0.257 3.911 4.170 -0.003 0.000 0.239 82 I C 2.883 178.966 176.117 -0.058 0.000 1.066 82 I CA 1.821 63.096 61.300 -0.042 0.000 1.324 82 I CB -0.580 37.421 38.000 0.001 0.000 1.037 82 I HN 0.473 nan 8.210 nan 0.000 0.401 83 S N 0.627 116.315 115.700 -0.020 0.000 2.356 83 S HA -0.168 4.300 4.470 -0.003 0.000 0.223 83 S C 2.135 176.716 174.600 -0.032 0.000 1.032 83 S CA 1.279 59.469 58.200 -0.015 0.000 1.005 83 S CB -0.068 63.139 63.200 0.012 0.000 0.867 83 S HN 0.212 nan 8.310 nan 0.000 0.449 84 K N 1.173 121.563 120.400 -0.016 0.000 2.032 84 K HA 0.033 4.352 4.320 -0.003 0.000 0.209 84 K C 2.061 178.575 176.600 -0.142 0.000 1.048 84 K CA 1.336 57.620 56.287 -0.006 0.000 0.927 84 K CB -0.855 31.765 32.500 0.199 0.000 0.712 84 K HN 0.502 nan 8.250 nan 0.000 0.441 85 I N 0.672 121.041 120.570 -0.334 0.000 2.493 85 I HA -0.199 3.969 4.170 -0.003 0.000 0.254 85 I C 2.576 178.579 176.117 -0.190 0.000 1.160 85 I CA 0.659 61.739 61.300 -0.366 0.000 1.445 85 I CB -0.118 37.583 38.000 -0.499 0.000 1.086 85 I HN 0.119 nan 8.210 nan 0.000 0.433 86 R N 1.112 121.529 120.500 -0.138 0.000 2.092 86 R HA -0.091 4.247 4.340 -0.003 0.000 0.231 86 R C 2.317 178.578 176.300 -0.065 0.000 1.119 86 R CA 1.283 57.328 56.100 -0.092 0.000 0.970 86 R CB -0.204 30.057 30.300 -0.065 0.000 0.864 86 R HN 0.401 nan 8.270 nan 0.000 0.440 87 R N -0.093 120.375 120.500 -0.054 0.000 2.115 87 R HA -0.060 4.278 4.340 -0.003 0.000 0.226 87 R C 2.194 178.474 176.300 -0.034 0.000 1.100 87 R CA 0.552 56.634 56.100 -0.031 0.000 0.980 87 R CB -0.275 30.016 30.300 -0.014 0.000 0.875 87 R HN 0.036 nan 8.270 nan 0.000 0.445 88 L N 1.586 122.777 121.223 -0.053 0.000 2.017 88 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 88 L C 2.648 179.490 176.870 -0.047 0.000 1.073 88 L CA 1.764 56.573 54.840 -0.050 0.000 0.745 88 L CB -0.680 41.329 42.059 -0.082 0.000 0.894 88 L HN 0.202 nan 8.230 nan 0.000 0.432 89 Q N -0.624 119.140 119.800 -0.059 0.000 2.050 89 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 89 Q C 1.388 177.372 176.000 -0.027 0.000 0.980 89 Q CA 1.294 57.071 55.803 -0.043 0.000 0.840 89 Q CB -0.215 28.490 28.738 -0.055 0.000 0.898 89 Q HN 0.544 nan 8.270 nan 0.000 0.424 90 G N 1.262 110.046 108.800 -0.026 0.000 2.582 90 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.288 90 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.288 90 G C -0.268 174.625 174.900 -0.011 0.000 1.247 90 G CA 0.421 45.511 45.100 -0.016 0.000 0.972 90 G HN 0.841 nan 8.290 nan 0.000 0.557 91 N N -1.703 116.992 118.700 -0.008 0.000 2.732 91 N HA 0.533 5.271 4.740 -0.003 0.000 0.259 91 N C 0.951 176.455 175.510 -0.010 0.000 1.402 91 N CA -0.258 52.788 53.050 -0.008 0.000 0.829 91 N CB 0.579 39.063 38.487 -0.006 0.000 1.495 91 N HN 1.349 nan 8.380 nan 0.000 0.511 92 I N -2.431 118.131 120.570 -0.013 0.000 3.241 92 I HA 0.078 4.246 4.170 -0.003 0.000 0.280 92 I C 0.203 176.313 176.117 -0.013 0.000 1.320 92 I CA 0.933 62.224 61.300 -0.015 0.000 1.413 92 I CB -0.374 37.612 38.000 -0.022 0.000 1.060 92 I HN 0.403 nan 8.210 nan 0.000 0.500 93 L N 0.486 121.703 121.223 -0.010 0.000 2.693 93 L HA 0.237 4.575 4.340 -0.003 0.000 0.235 93 L C 0.175 177.041 176.870 -0.006 0.000 1.127 93 L CA 0.141 54.976 54.840 -0.008 0.000 0.914 93 L CB 0.216 42.271 42.059 -0.007 0.000 1.193 93 L HN 0.140 nan 8.230 nan 0.000 0.502 94 T N 1.433 115.983 114.554 -0.007 0.000 2.947 94 T HA 0.316 4.665 4.350 -0.003 0.000 0.337 94 T C -2.427 172.269 174.700 -0.006 0.000 1.139 94 T CA -1.327 60.770 62.100 -0.005 0.000 0.992 94 T CB 1.167 70.032 68.868 -0.005 0.000 1.043 94 T HN -0.193 nan 8.240 nan 0.000 0.498 95 P HA 0.268 nan 4.420 nan 0.000 0.267 95 P C 1.183 178.480 177.300 -0.005 0.000 1.200 95 P CA 0.968 64.065 63.100 -0.005 0.000 0.772 95 P CB 0.480 32.178 31.700 -0.004 0.000 0.855 96 G N 0.779 109.576 108.800 -0.005 0.000 2.279 96 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.223 96 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.223 96 G C 0.425 175.321 174.900 -0.007 0.000 1.015 96 G CA 0.308 45.405 45.100 -0.005 0.000 0.621 96 G HN 0.830 nan 8.290 nan 0.000 0.506 97 T N -0.970 113.579 114.554 -0.008 0.000 2.897 97 T HA 0.740 5.088 4.350 -0.003 0.000 0.278 97 T C 1.738 176.431 174.700 -0.012 0.000 0.981 97 T CA -0.106 61.987 62.100 -0.012 0.000 0.973 97 T CB 1.516 70.376 68.868 -0.013 0.000 1.092 97 T HN 0.239 nan 8.240 nan 0.000 0.543 98 I N 0.365 120.926 120.570 -0.015 0.000 2.142 98 I HA -0.141 4.027 4.170 -0.003 0.000 0.240 98 I C 3.120 179.232 176.117 -0.007 0.000 1.078 98 I CA 1.367 62.660 61.300 -0.012 0.000 1.343 98 I CB -0.347 37.644 38.000 -0.015 0.000 1.046 98 I HN 0.644 nan 8.210 nan 0.000 0.405 99 R N 0.569 121.065 120.500 -0.007 0.000 2.115 99 R HA -0.064 4.274 4.340 -0.003 0.000 0.230 99 R C 2.384 178.679 176.300 -0.008 0.000 1.111 99 R CA 1.210 57.307 56.100 -0.005 0.000 0.976 99 R CB -0.569 29.728 30.300 -0.005 0.000 0.870 99 R HN 0.460 nan 8.270 nan 0.000 0.445 100 G N 0.899 109.694 108.800 -0.008 0.000 2.422 100 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 100 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 100 G C 0.801 175.697 174.900 -0.008 0.000 1.140 100 G CA 0.802 45.897 45.100 -0.008 0.000 0.775 100 G HN 0.213 nan 8.290 nan 0.000 0.545 101 D N -0.085 120.311 120.400 -0.007 0.000 2.277 101 D HA 0.092 4.730 4.640 -0.003 0.000 0.209 101 D C 2.355 178.651 176.300 -0.006 0.000 0.970 101 D CA 0.440 54.437 54.000 -0.006 0.000 0.874 101 D CB 0.207 41.003 40.800 -0.006 0.000 0.982 101 D HN 0.364 nan 8.370 nan 0.000 0.504 102 L N -0.563 120.657 121.223 -0.005 0.000 2.701 102 L HA 0.442 4.780 4.340 -0.003 0.000 0.238 102 L C 0.773 177.642 176.870 -0.002 0.000 1.106 102 L CA -0.192 54.647 54.840 -0.003 0.000 0.898 102 L CB 0.486 42.544 42.059 -0.002 0.000 1.188 102 L HN -0.172 nan 8.230 nan 0.000 0.508 103 A N 0.415 123.233 122.820 -0.005 0.000 2.330 103 A HA 0.670 4.988 4.320 -0.003 0.000 0.329 103 A C -0.302 177.272 177.584 -0.018 0.000 1.135 103 A CA -0.248 51.783 52.037 -0.009 0.000 0.817 103 A CB 1.172 20.167 19.000 -0.007 0.000 1.269 103 A HN 0.124 nan 8.150 nan 0.000 0.469 104 N N -0.149 118.535 118.700 -0.027 0.000 2.498 104 N HA 0.187 4.925 4.740 -0.003 0.000 0.272 104 N C -1.578 173.903 175.510 -0.047 0.000 1.534 104 N CA 0.002 53.033 53.050 -0.032 0.000 0.873 104 N CB 0.445 38.918 38.487 -0.024 0.000 1.415 104 N HN 0.756 nan 8.380 nan 0.000 0.496 105 D N -1.033 119.329 120.400 -0.064 0.000 2.596 105 D HA 0.273 4.911 4.640 -0.003 0.000 0.234 105 D C 0.496 176.732 176.300 -0.107 0.000 1.181 105 D CA -0.648 53.296 54.000 -0.093 0.000 0.856 105 D CB 1.358 42.081 40.800 -0.129 0.000 1.498 105 D HN -0.063 nan 8.370 nan 0.000 0.446 106 I N 1.941 122.438 120.570 -0.123 0.000 2.617 106 I HA 0.137 4.305 4.170 -0.003 0.000 0.256 106 I C 1.764 177.769 176.117 -0.187 0.000 1.167 106 I CA 1.321 62.539 61.300 -0.136 0.000 1.469 106 I CB -0.142 37.781 38.000 -0.129 0.000 1.098 106 I HN 0.491 nan 8.210 nan 0.000 0.436 107 R N 0.295 120.651 120.500 -0.240 0.000 2.140 107 R HA 0.173 4.511 4.340 -0.003 0.000 0.200 107 R C 0.399 176.441 176.300 -0.431 0.000 1.069 107 R CA 0.087 55.989 56.100 -0.329 0.000 1.088 107 R CB 0.024 30.088 30.300 -0.392 0.000 1.012 107 R HN 0.261 nan 8.270 nan 0.000 0.500 108 E N 2.694 122.584 120.200 -0.518 0.000 1.852 108 E HA 0.009 4.357 4.350 -0.003 0.000 0.276 108 E C -0.824 175.701 176.600 -0.125 0.000 1.163 108 E CA -0.148 55.973 56.400 -0.464 0.000 1.117 108 E CB 0.251 29.706 29.700 -0.408 0.000 1.124 108 E HN 0.405 nan 8.360 nan 0.000 0.458 109 N N 2.890 121.575 118.700 -0.025 0.000 2.389 109 N HA 0.101 4.839 4.740 -0.003 0.000 0.260 109 N C 0.702 176.256 175.510 0.072 0.000 1.191 109 N CA -0.357 52.703 53.050 0.017 0.000 0.885 109 N CB 0.001 38.489 38.487 0.001 0.000 1.162 109 N HN 0.383 nan 8.380 nan 0.000 0.512 110 L N -1.902 119.392 121.223 0.118 0.000 5.493 110 L HA -0.324 4.014 4.340 -0.003 0.000 0.430 110 L C 0.359 177.296 176.870 0.111 0.000 0.895 110 L CA 1.817 56.727 54.840 0.117 0.000 1.491 110 L CB -1.014 41.081 42.059 0.060 0.000 1.234 110 L HN 0.547 nan 8.230 nan 0.000 0.622 111 I N -2.023 118.611 120.570 0.106 0.000 2.913 111 I HA 0.488 4.656 4.170 -0.003 0.000 0.302 111 I C -0.867 175.333 176.117 0.138 0.000 1.246 111 I CA -0.760 60.601 61.300 0.102 0.000 1.010 111 I CB 2.286 40.317 38.000 0.051 0.000 1.259 111 I HN 0.126 nan 8.210 nan 0.000 0.434 112 H N 5.475 124.583 119.070 0.064 0.000 2.572 112 H HA 0.872 5.426 4.556 -0.003 0.000 0.359 112 H C -1.592 173.779 175.328 0.072 0.000 1.134 112 H CA -0.229 55.875 56.048 0.093 0.000 1.187 112 H CB 1.990 31.819 29.762 0.110 0.000 1.597 112 H HN 0.773 nan 8.280 nan 0.000 0.524 113 A N 3.211 125.545 122.820 -0.809 0.000 2.455 113 A HA 0.484 4.802 4.320 -0.003 0.000 0.300 113 A C -0.678 176.601 177.584 -0.509 0.000 1.040 113 A CA -0.748 51.021 52.037 -0.447 0.000 0.697 113 A CB 1.298 20.173 19.000 -0.208 0.000 1.265 113 A HN 0.745 nan 8.150 nan 0.000 0.407 114 S N 1.115 116.728 115.700 -0.146 0.000 2.558 114 S HA 0.125 4.594 4.470 -0.003 0.000 0.291 114 S C 0.661 175.241 174.600 -0.033 0.000 1.306 114 S CA 0.894 59.101 58.200 0.012 0.000 1.056 114 S CB 0.406 63.657 63.200 0.084 0.000 0.836 114 S HN 0.806 nan 8.310 nan 0.000 0.504 115 D N -0.425 119.982 120.400 0.011 0.000 2.369 115 D HA 0.141 4.779 4.640 -0.003 0.000 0.211 115 D C 0.405 176.716 176.300 0.019 0.000 1.077 115 D CA -0.117 53.888 54.000 0.009 0.000 0.842 115 D CB 0.049 40.869 40.800 0.034 0.000 0.947 115 D HN 0.407 nan 8.370 nan 0.000 0.509 116 S N -1.738 113.978 115.700 0.026 0.000 2.611 116 S HA 0.291 4.759 4.470 -0.003 0.000 0.268 116 S C 0.358 174.977 174.600 0.031 0.000 1.156 116 S CA -0.871 57.345 58.200 0.025 0.000 0.817 116 S CB 1.325 64.540 63.200 0.025 0.000 1.122 116 S HN -0.131 nan 8.310 nan 0.000 0.466 117 E N 0.458 120.676 120.200 0.029 0.000 2.106 117 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 117 E C 0.730 177.352 176.600 0.036 0.000 0.984 117 E CA 1.424 57.844 56.400 0.033 0.000 0.806 117 E CB -0.139 29.579 29.700 0.029 0.000 0.750 117 E HN 0.579 nan 8.360 nan 0.000 0.458 118 D N 0.342 120.759 120.400 0.029 0.000 2.097 118 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 118 D C 2.281 178.600 176.300 0.031 0.000 0.984 118 D CA 1.623 55.639 54.000 0.027 0.000 0.826 118 D CB -0.282 40.528 40.800 0.017 0.000 0.973 118 D HN 0.118 nan 8.370 nan 0.000 0.460 119 S N 1.067 116.787 115.700 0.032 0.000 2.383 119 S HA -0.120 4.348 4.470 -0.003 0.000 0.229 119 S C 2.201 176.839 174.600 0.063 0.000 1.030 119 S CA 1.331 59.552 58.200 0.036 0.000 1.002 119 S CB -0.341 62.884 63.200 0.043 0.000 0.829 119 S HN 0.251 nan 8.310 nan 0.000 0.467 120 A N 1.652 124.515 122.820 0.072 0.000 1.877 120 A HA 0.061 4.379 4.320 -0.003 0.000 0.216 120 A C 2.457 180.103 177.584 0.102 0.000 1.186 120 A CA 1.682 53.776 52.037 0.095 0.000 0.620 120 A CB -1.191 17.854 19.000 0.074 0.000 0.822 120 A HN 0.446 nan 8.150 nan 0.000 0.443 121 V N 0.616 120.576 119.914 0.075 0.000 2.343 121 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 121 V C 2.457 178.598 176.094 0.078 0.000 1.051 121 V CA 2.384 64.727 62.300 0.073 0.000 1.036 121 V CB -0.705 31.148 31.823 0.051 0.000 0.654 121 V HN 0.643 nan 8.190 nan 0.000 0.451 122 D N 0.036 120.471 120.400 0.059 0.000 2.084 122 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 122 D C 2.198 178.541 176.300 0.071 0.000 0.985 122 D CA 1.645 55.670 54.000 0.043 0.000 0.826 122 D CB -0.036 40.770 40.800 0.011 0.000 0.978 122 D HN 0.539 nan 8.370 nan 0.000 0.456 123 E N -0.061 120.198 120.200 0.100 0.000 2.097 123 E HA -0.159 4.189 4.350 -0.003 0.000 0.196 123 E C 2.414 179.233 176.600 0.365 0.000 1.000 123 E CA 0.810 57.336 56.400 0.211 0.000 0.804 123 E CB -0.077 29.764 29.700 0.234 0.000 0.740 123 E HN 0.389 nan 8.360 nan 0.000 0.454 124 I N 0.968 121.726 120.570 0.314 0.000 2.286 124 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 124 I C 2.451 178.791 176.117 0.372 0.000 1.115 124 I CA 1.276 62.815 61.300 0.397 0.000 1.392 124 I CB -0.319 37.829 38.000 0.247 0.000 1.065 124 I HN 0.150 nan 8.210 nan 0.000 0.418 125 S N 0.535 116.361 115.700 0.211 0.000 2.453 125 S HA -0.008 4.460 4.470 -0.003 0.000 0.231 125 S C 1.879 176.519 174.600 0.068 0.000 1.005 125 S CA 0.500 58.785 58.200 0.143 0.000 0.949 125 S CB -0.528 62.721 63.200 0.081 0.000 0.774 125 S HN 0.408 nan 8.310 nan 0.000 0.510 126 I N -0.501 120.077 120.570 0.013 0.000 2.286 126 I HA -0.038 4.130 4.170 -0.003 0.000 0.245 126 I C 1.986 177.871 176.117 -0.387 0.000 1.104 126 I CA 1.179 62.339 61.300 -0.233 0.000 1.397 126 I CB -0.222 37.561 38.000 -0.362 0.000 1.072 126 I HN 0.360 nan 8.210 nan 0.000 0.417 127 W N -0.485 120.798 121.300 -0.029 0.000 2.942 127 W HA 0.108 4.769 4.660 0.001 0.000 0.263 127 W C 0.404 176.584 176.519 -0.564 0.000 1.296 127 W CA -0.102 57.084 57.345 -0.266 0.000 1.504 127 W CB 0.105 29.371 29.460 -0.323 0.000 1.096 127 W HN -0.110 nan 8.180 nan 0.000 0.639 128 F N 0.888 121.000 119.950 0.270 0.000 2.566 128 F HA 0.282 4.806 4.527 -0.004 0.000 0.347 128 F C -1.550 174.317 175.800 0.112 0.000 1.515 128 F CA -2.084 56.029 58.000 0.189 0.000 1.103 128 F CB 0.432 39.534 39.000 0.171 0.000 1.385 128 F HN -0.276 nan 8.300 nan 0.000 0.560 129 P HA -0.180 nan 4.420 nan 0.000 0.222 129 P C 0.148 177.513 177.300 0.107 0.000 1.147 129 P CA 1.198 64.360 63.100 0.103 0.000 0.790 129 P CB 0.120 31.845 31.700 0.040 0.000 0.780 130 E N 0.681 120.959 120.200 0.131 0.000 3.079 130 E HA 0.183 4.531 4.350 -0.003 0.000 0.267 130 E C 0.598 177.263 176.600 0.108 0.000 1.509 130 E CA 0.170 56.635 56.400 0.107 0.000 1.630 130 E CB -1.188 28.579 29.700 0.112 0.000 1.373 130 E HN 0.184 nan 8.360 nan 0.000 0.439 131 T N 0.000 114.614 114.554 0.100 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.150 62.100 0.083 0.000 1.349 131 T CB 0.000 68.919 68.868 0.084 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658