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 3ee3_1_A DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.121 45.100 0.036 0.000 0.502 1 L N 1.712 122.963 121.223 0.046 0.000 2.525 1 L HA 0.478 4.815 4.340 -0.005 0.000 0.278 1 L C 0.382 177.289 176.870 0.063 0.000 1.218 1 L CA 1.035 55.910 54.840 0.059 0.000 0.878 1 L CB 0.743 42.829 42.059 0.046 0.000 1.127 1 L HN 0.313 nan 8.230 nan 0.000 0.492 2 Q N 2.999 122.848 119.800 0.083 0.000 2.522 2 Q HA 0.516 4.853 4.340 -0.005 0.000 0.285 2 Q C -1.234 174.817 176.000 0.085 0.000 0.982 2 Q CA -0.978 54.870 55.803 0.074 0.000 0.805 2 Q CB 2.586 31.367 28.738 0.072 0.000 1.457 2 Q HN 0.506 nan 8.270 nan 0.000 0.394 3 R N 0.206 120.746 120.500 0.066 0.000 2.740 3 R HA 0.733 5.070 4.340 -0.005 0.000 0.282 3 R C -0.972 175.364 176.300 0.061 0.000 0.969 3 R CA -0.534 55.606 56.100 0.066 0.000 0.918 3 R CB 2.461 32.788 30.300 0.045 0.000 1.175 3 R HN 0.501 nan 8.270 nan 0.000 0.464 4 T N 1.411 116.007 114.554 0.071 0.000 2.883 4 T HA 0.495 4.842 4.350 -0.005 0.000 0.301 4 T C -1.776 172.995 174.700 0.118 0.000 1.158 4 T CA -0.670 61.474 62.100 0.074 0.000 1.007 4 T CB 1.417 70.295 68.868 0.017 0.000 1.186 4 T HN 0.359 nan 8.240 nan 0.000 0.499 5 L N 3.939 125.252 121.223 0.150 0.000 2.287 5 L HA 0.826 5.163 4.340 -0.005 0.000 0.287 5 L C -1.239 175.755 176.870 0.207 0.000 1.022 5 L CA -0.372 54.588 54.840 0.200 0.000 0.814 5 L CB 1.204 43.433 42.059 0.283 0.000 1.217 5 L HN 0.440 nan 8.230 nan 0.000 0.420 6 V N 6.339 126.361 119.914 0.179 0.000 2.495 6 V HA 0.454 4.571 4.120 -0.005 0.000 0.298 6 V C -0.139 175.984 176.094 0.049 0.000 1.031 6 V CA -0.558 61.840 62.300 0.164 0.000 0.871 6 V CB 1.796 33.772 31.823 0.256 0.000 0.988 6 V HN 0.601 nan 8.190 nan 0.000 0.432 7 L N 5.421 126.656 121.223 0.021 0.000 2.307 7 L HA 0.556 4.892 4.340 -0.005 0.000 0.284 7 L C -0.591 176.278 176.870 -0.001 0.000 1.023 7 L CA -0.669 54.087 54.840 -0.139 0.000 0.810 7 L CB 1.613 43.447 42.059 -0.376 0.000 1.231 7 L HN 0.386 nan 8.230 nan 0.000 0.423 8 I N 3.327 123.913 120.570 0.027 0.000 2.312 8 I HA 0.245 4.412 4.170 -0.005 0.000 0.291 8 I C 0.399 176.597 176.117 0.135 0.000 1.031 8 I CA -0.328 61.025 61.300 0.089 0.000 1.293 8 I CB 0.769 38.831 38.000 0.102 0.000 1.403 8 I HN 0.599 nan 8.210 nan 0.000 0.484 9 K N 7.398 127.868 120.400 0.117 0.000 2.090 9 K HA 0.291 4.607 4.320 -0.005 0.000 0.250 9 K C -1.561 175.151 176.600 0.186 0.000 1.004 9 K CA -1.356 54.979 56.287 0.079 0.000 0.919 9 K CB 0.514 33.086 32.500 0.120 0.000 1.045 9 K HN 0.183 nan 8.250 nan 0.000 0.471 10 P HA -0.234 nan 4.420 nan 0.000 0.217 10 P C 0.507 177.981 177.300 0.289 0.000 1.148 10 P CA 1.407 64.564 63.100 0.095 0.000 0.828 10 P CB 0.068 31.636 31.700 -0.220 0.000 0.783 11 D N -0.330 120.285 120.400 0.357 0.000 2.218 11 D HA -0.144 4.493 4.640 -0.005 0.000 0.204 11 D C 1.721 178.136 176.300 0.192 0.000 0.976 11 D CA 1.464 55.647 54.000 0.305 0.000 0.853 11 D CB -1.033 39.949 40.800 0.303 0.000 0.939 11 D HN 0.131 nan 8.370 nan 0.000 0.481 12 A N 0.016 122.935 122.820 0.164 0.000 1.930 12 A HA -0.026 4.291 4.320 -0.005 0.000 0.217 12 A C 2.004 179.537 177.584 -0.085 0.000 1.175 12 A CA 0.828 52.863 52.037 -0.004 0.000 0.627 12 A CB -0.927 18.007 19.000 -0.111 0.000 0.815 12 A HN 0.202 nan 8.150 nan 0.000 0.443 13 F N -0.300 119.695 119.950 0.076 0.000 2.128 13 F HA -0.035 4.498 4.527 0.009 0.000 0.295 13 F C 2.338 178.179 175.800 0.068 0.000 1.100 13 F CA 1.434 59.481 58.000 0.079 0.000 1.260 13 F CB -0.489 38.568 39.000 0.096 0.000 1.009 13 F HN 0.263 nan 8.300 nan 0.000 0.476 14 E N 0.917 121.275 120.200 0.264 0.000 2.070 14 E HA -0.201 4.145 4.350 -0.005 0.000 0.197 14 E C 1.848 178.513 176.600 0.107 0.000 1.004 14 E CA 1.603 58.102 56.400 0.166 0.000 0.805 14 E CB -0.130 29.665 29.700 0.157 0.000 0.744 14 E HN 0.245 nan 8.360 nan 0.000 0.451 15 R N -0.658 119.893 120.500 0.085 0.000 2.317 15 R HA 0.235 4.571 4.340 -0.005 0.000 0.208 15 R C -0.044 176.269 176.300 0.021 0.000 0.914 15 R CA 0.626 56.754 56.100 0.047 0.000 1.060 15 R CB 0.321 30.644 30.300 0.039 0.000 1.015 15 R HN -0.029 nan 8.270 nan 0.000 0.498 16 S N 0.576 116.285 115.700 0.016 0.000 3.682 16 S HA -0.124 4.343 4.470 -0.005 0.000 0.354 16 S C 0.304 174.877 174.600 -0.046 0.000 1.034 16 S CA 0.415 58.606 58.200 -0.014 0.000 1.084 16 S CB -1.170 62.034 63.200 0.007 0.000 0.903 16 S HN 0.386 nan 8.310 nan 0.000 0.470 17 L N -0.526 120.650 121.223 -0.078 0.000 3.014 17 L HA 0.202 4.539 4.340 -0.005 0.000 0.263 17 L C 1.706 178.505 176.870 -0.118 0.000 1.207 17 L CA -0.106 54.689 54.840 -0.074 0.000 1.017 17 L CB 0.360 42.393 42.059 -0.043 0.000 1.360 17 L HN 0.294 nan 8.230 nan 0.000 0.560 18 V N 0.518 120.312 119.914 -0.201 0.000 2.270 18 V HA -0.254 3.862 4.120 -0.005 0.000 0.245 18 V C 2.696 178.721 176.094 -0.115 0.000 1.043 18 V CA 2.139 64.289 62.300 -0.250 0.000 1.014 18 V CB -0.526 31.023 31.823 -0.456 0.000 0.645 18 V HN 0.549 nan 8.190 nan 0.000 0.447 19 A N 0.015 122.785 122.820 -0.082 0.000 1.969 19 A HA -0.238 4.078 4.320 -0.005 0.000 0.218 19 A C 2.168 179.739 177.584 -0.022 0.000 1.169 19 A CA 1.942 53.958 52.037 -0.036 0.000 0.635 19 A CB -0.489 18.495 19.000 -0.027 0.000 0.810 19 A HN 0.597 nan 8.150 nan 0.000 0.445 20 E N 0.483 120.664 120.200 -0.031 0.000 2.077 20 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 20 E C 1.636 178.227 176.600 -0.015 0.000 0.989 20 E CA 1.683 58.070 56.400 -0.021 0.000 0.800 20 E CB -0.391 29.295 29.700 -0.023 0.000 0.746 20 E HN 0.651 nan 8.360 nan 0.000 0.452 21 I N -0.135 120.423 120.570 -0.021 0.000 2.163 21 I HA -0.251 3.916 4.170 -0.005 0.000 0.240 21 I C 2.549 178.669 176.117 0.005 0.000 1.081 21 I CA 1.234 62.527 61.300 -0.012 0.000 1.353 21 I CB -0.308 37.682 38.000 -0.015 0.000 1.054 21 I HN 0.179 nan 8.210 nan 0.000 0.407 22 M N 0.394 120.012 119.600 0.031 0.000 2.195 22 M HA -0.164 4.313 4.480 -0.005 0.000 0.260 22 M C 2.303 178.640 176.300 0.062 0.000 1.066 22 M CA 2.024 57.375 55.300 0.085 0.000 1.089 22 M CB -0.892 31.768 32.600 0.099 0.000 1.377 22 M HN 0.416 nan 8.290 nan 0.000 0.411 23 G N -0.038 108.780 108.800 0.031 0.000 2.403 23 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.216 23 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.216 23 G C 1.631 176.540 174.900 0.014 0.000 1.154 23 G CA 0.329 45.443 45.100 0.024 0.000 0.784 23 G HN 0.370 nan 8.290 nan 0.000 0.538 24 R N -0.136 120.365 120.500 0.001 0.000 2.081 24 R HA 0.024 4.361 4.340 -0.005 0.000 0.235 24 R C 2.514 178.809 176.300 -0.008 0.000 1.131 24 R CA 1.181 57.277 56.100 -0.006 0.000 0.960 24 R CB -0.347 29.943 30.300 -0.016 0.000 0.856 24 R HN 0.397 nan 8.270 nan 0.000 0.436 25 I N 0.194 120.737 120.570 -0.046 0.000 2.252 25 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 25 I C 2.474 178.607 176.117 0.026 0.000 1.102 25 I CA 1.154 62.394 61.300 -0.101 0.000 1.385 25 I CB -0.287 37.455 38.000 -0.430 0.000 1.064 25 I HN 0.239 nan 8.210 nan 0.000 0.414 26 E N 1.500 121.728 120.200 0.047 0.000 2.085 26 E HA -0.241 4.105 4.350 -0.005 0.000 0.194 26 E C 2.094 178.719 176.600 0.041 0.000 0.994 26 E CA 1.215 57.662 56.400 0.078 0.000 0.801 26 E CB 0.155 29.902 29.700 0.078 0.000 0.743 26 E HN 0.279 nan 8.360 nan 0.000 0.453 27 K N 0.324 120.741 120.400 0.028 0.000 2.209 27 K HA -0.131 4.185 4.320 -0.005 0.000 0.204 27 K C 1.778 178.375 176.600 -0.005 0.000 1.048 27 K CA 0.790 57.083 56.287 0.009 0.000 0.940 27 K CB -0.039 32.466 32.500 0.008 0.000 0.729 27 K HN 0.023 nan 8.250 nan 0.000 0.451 28 K N 0.832 121.246 120.400 0.023 0.000 2.437 28 K HA 0.011 4.328 4.320 -0.005 0.000 0.198 28 K C -0.181 176.280 176.600 -0.231 0.000 1.024 28 K CA 0.069 56.352 56.287 -0.007 0.000 1.148 28 K CB -0.116 32.483 32.500 0.164 0.000 0.860 28 K HN 0.161 nan 8.250 nan 0.000 0.515 29 N N -0.467 118.120 118.700 -0.188 0.000 2.869 29 N HA -0.170 4.567 4.740 -0.005 0.000 0.249 29 N C -1.201 174.047 175.510 -0.436 0.000 1.104 29 N CA -0.131 52.753 53.050 -0.277 0.000 0.760 29 N CB -0.871 37.441 38.487 -0.291 0.000 1.108 29 N HN 0.035 nan 8.380 nan 0.000 0.555 30 F N 1.242 121.181 119.950 -0.019 0.000 2.385 30 F HA 0.434 4.955 4.527 -0.009 0.000 0.336 30 F C 0.844 176.720 175.800 0.126 0.000 1.100 30 F CA -0.203 57.807 58.000 0.016 0.000 1.116 30 F CB 0.938 39.879 39.000 -0.100 0.000 1.166 30 F HN -0.246 nan 8.300 nan 0.000 0.511 31 K N 3.937 124.548 120.400 0.351 0.000 2.164 31 K HA 0.476 4.792 4.320 -0.005 0.000 0.258 31 K C -0.543 176.212 176.600 0.257 0.000 0.951 31 K CA -0.628 55.810 56.287 0.252 0.000 0.844 31 K CB 2.324 34.896 32.500 0.121 0.000 1.099 31 K HN 0.560 nan 8.250 nan 0.000 0.435 32 I N 2.167 122.805 120.570 0.114 0.000 2.598 32 I HA -0.093 4.074 4.170 -0.005 0.000 0.284 32 I C 1.355 177.417 176.117 -0.092 0.000 1.140 32 I CA -0.023 61.205 61.300 -0.120 0.000 1.420 32 I CB 0.532 38.442 38.000 -0.150 0.000 1.387 32 I HN 0.310 nan 8.210 nan 0.000 0.553 33 V N 4.233 124.053 119.914 -0.157 0.000 2.908 33 V HA 0.084 4.201 4.120 -0.005 0.000 0.240 33 V C 0.546 176.524 176.094 -0.194 0.000 1.117 33 V CA 0.961 63.182 62.300 -0.132 0.000 1.133 33 V CB 0.643 32.403 31.823 -0.105 0.000 0.857 33 V HN 0.908 nan 8.190 nan 0.000 0.478 34 S N -0.728 114.779 115.700 -0.321 0.000 2.625 34 S HA 0.800 5.267 4.470 -0.005 0.000 0.271 34 S C -0.953 173.472 174.600 -0.291 0.000 1.161 34 S CA -0.622 57.372 58.200 -0.342 0.000 0.820 34 S CB 2.748 65.633 63.200 -0.524 0.000 1.137 34 S HN 0.172 nan 8.310 nan 0.000 0.470 35 M N 0.745 120.370 119.600 0.040 0.000 2.426 35 M HA 0.545 5.022 4.480 -0.005 0.000 0.289 35 M C -2.518 173.981 176.300 0.332 0.000 1.168 35 M CA -0.235 55.203 55.300 0.230 0.000 0.933 35 M CB 1.944 34.578 32.600 0.056 0.000 1.750 35 M HN 0.876 nan 8.290 nan 0.000 0.494 36 K N 2.747 123.328 120.400 0.301 0.000 2.468 36 K HA 0.512 4.829 4.320 -0.005 0.000 0.252 36 K C -1.949 174.646 176.600 -0.008 0.000 0.932 36 K CA -0.551 55.743 56.287 0.012 0.000 0.794 36 K CB 2.569 34.904 32.500 -0.275 0.000 1.241 36 K HN 0.556 nan 8.250 nan 0.000 0.428 37 F N 2.789 122.594 119.950 -0.243 0.000 2.408 37 F HA 0.473 4.996 4.527 -0.007 0.000 0.344 37 F C -1.365 174.217 175.800 -0.365 0.000 1.112 37 F CA -0.448 57.458 58.000 -0.156 0.000 1.096 37 F CB 0.621 39.584 39.000 -0.063 0.000 1.129 37 F HN 0.439 nan 8.300 nan 0.000 0.486 38 W N 5.393 126.174 121.300 -0.864 0.000 2.475 38 W HA 0.346 5.001 4.660 -0.008 0.000 0.320 38 W C 0.963 176.817 176.519 -1.107 0.000 1.022 38 W CA -0.619 56.289 57.345 -0.728 0.000 1.240 38 W CB 1.484 30.718 29.460 -0.377 0.000 1.328 38 W HN 0.614 nan 8.180 nan 0.000 0.439 39 S N 1.181 116.479 115.700 -0.670 0.000 2.383 39 S HA -0.069 4.398 4.470 -0.005 0.000 0.227 39 S C 0.545 174.984 174.600 -0.268 0.000 1.026 39 S CA 0.836 58.768 58.200 -0.447 0.000 0.981 39 S CB 0.175 63.312 63.200 -0.104 0.000 0.818 39 S HN 0.475 nan 8.310 nan 0.000 0.472 40 K N 0.465 120.776 120.400 -0.149 0.000 2.588 40 K HA 0.586 4.903 4.320 -0.005 0.000 0.250 40 K C -1.475 175.103 176.600 -0.037 0.000 0.972 40 K CA -0.451 55.770 56.287 -0.109 0.000 0.821 40 K CB 1.868 34.322 32.500 -0.077 0.000 1.249 40 K HN 0.238 nan 8.250 nan 0.000 0.442 41 A N 4.494 127.252 122.820 -0.104 0.000 2.388 41 A HA 0.475 4.792 4.320 -0.005 0.000 0.257 41 A C -2.375 175.122 177.584 -0.144 0.000 1.095 41 A CA -1.253 50.684 52.037 -0.166 0.000 0.791 41 A CB -0.132 18.683 19.000 -0.308 0.000 1.029 41 A HN 0.456 nan 8.150 nan 0.000 0.489 42 P HA 0.135 nan 4.420 nan 0.000 0.267 42 P C 0.760 177.962 177.300 -0.164 0.000 1.209 42 P CA -0.148 62.873 63.100 -0.132 0.000 0.763 42 P CB 0.521 32.146 31.700 -0.125 0.000 0.816 43 R N 4.375 124.807 120.500 -0.113 0.000 2.139 43 R HA -0.256 4.081 4.340 -0.005 0.000 0.243 43 R C 1.923 178.165 176.300 -0.098 0.000 1.145 43 R CA 1.642 57.683 56.100 -0.099 0.000 0.976 43 R CB -0.365 29.894 30.300 -0.068 0.000 0.866 43 R HN 0.539 nan 8.270 nan 0.000 0.449 44 N N 0.329 118.967 118.700 -0.105 0.000 2.021 44 N HA -0.228 4.509 4.740 -0.005 0.000 0.198 44 N C 1.585 176.991 175.510 -0.173 0.000 1.041 44 N CA 1.759 54.745 53.050 -0.108 0.000 0.862 44 N CB -0.051 38.370 38.487 -0.109 0.000 1.048 44 N HN 0.130 nan 8.380 nan 0.000 0.427 45 L N 1.353 122.393 121.223 -0.306 0.000 2.079 45 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 45 L C 2.334 178.961 176.870 -0.406 0.000 1.081 45 L CA 0.930 55.445 54.840 -0.542 0.000 0.752 45 L CB -0.609 40.880 42.059 -0.952 0.000 0.896 45 L HN 0.319 nan 8.230 nan 0.000 0.433 46 I N -0.583 119.868 120.570 -0.198 0.000 2.252 46 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 46 I C 2.445 178.645 176.117 0.138 0.000 1.102 46 I CA 1.267 62.579 61.300 0.020 0.000 1.385 46 I CB -1.131 36.872 38.000 0.005 0.000 1.064 46 I HN 0.404 nan 8.210 nan 0.000 0.414 47 E N 0.388 120.637 120.200 0.081 0.000 2.077 47 E HA -0.227 4.119 4.350 -0.005 0.000 0.193 47 E C 2.215 178.954 176.600 0.233 0.000 0.989 47 E CA 0.966 57.512 56.400 0.242 0.000 0.800 47 E CB -0.083 29.745 29.700 0.214 0.000 0.746 47 E HN 0.544 nan 8.360 nan 0.000 0.452 48 Q N -0.225 119.610 119.800 0.058 0.000 2.030 48 Q HA -0.250 4.087 4.340 -0.005 0.000 0.204 48 Q C 2.173 178.178 176.000 0.007 0.000 0.986 48 Q CA 1.831 57.630 55.803 -0.007 0.000 0.843 48 Q CB -0.301 28.359 28.738 -0.131 0.000 0.904 48 Q HN 0.399 nan 8.270 nan 0.000 0.420 49 H N -0.847 118.151 119.070 -0.120 0.000 2.390 49 H HA -0.169 4.384 4.556 -0.005 0.000 0.298 49 H C 0.435 175.657 175.328 -0.176 0.000 1.106 49 H CA 1.625 57.575 56.048 -0.164 0.000 1.297 49 H CB 0.068 29.747 29.762 -0.139 0.000 1.375 49 H HN 0.269 nan 8.280 nan 0.000 0.509 50 Y N 0.639 121.071 120.300 0.219 0.000 2.658 50 Y HA 0.107 4.652 4.550 -0.007 0.000 0.276 50 Y C 1.795 177.942 175.900 0.413 0.000 1.167 50 Y CA -0.351 57.952 58.100 0.339 0.000 1.230 50 Y CB 0.295 38.967 38.460 0.353 0.000 1.144 50 Y HN 0.297 nan 8.280 nan 0.000 0.529 51 K N 0.290 120.876 120.400 0.309 0.000 2.074 51 K HA -0.260 4.057 4.320 -0.005 0.000 0.209 51 K C 0.930 177.566 176.600 0.060 0.000 1.048 51 K CA 2.231 58.605 56.287 0.144 0.000 0.926 51 K CB -0.325 32.204 32.500 0.048 0.000 0.713 51 K HN 0.379 nan 8.250 nan 0.000 0.444 52 E N 0.137 120.378 120.200 0.068 0.000 2.396 52 E HA -0.147 4.200 4.350 -0.005 0.000 0.200 52 E C 1.210 177.719 176.600 -0.150 0.000 1.023 52 E CA 0.760 57.122 56.400 -0.063 0.000 0.857 52 E CB -0.078 29.558 29.700 -0.106 0.000 0.775 52 E HN 0.523 nan 8.360 nan 0.000 0.525 53 H N -1.148 117.983 119.070 0.102 0.000 2.652 53 H HA 0.134 4.688 4.556 -0.005 0.000 0.274 53 H C 1.843 177.040 175.328 -0.219 0.000 1.021 53 H CA 0.641 56.746 56.048 0.095 0.000 1.187 53 H CB 0.681 30.674 29.762 0.385 0.000 1.505 53 H HN 0.154 nan 8.280 nan 0.000 0.530 54 S N 0.532 115.948 115.700 -0.473 0.000 2.469 54 S HA -0.118 4.349 4.470 -0.005 0.000 0.238 54 S C 1.447 175.614 174.600 -0.722 0.000 0.998 54 S CA 0.965 58.416 58.200 -1.248 0.000 0.957 54 S CB 0.040 62.697 63.200 -0.904 0.000 0.764 54 S HN 0.174 nan 8.310 nan 0.000 0.514 55 E N 0.979 120.954 120.200 -0.375 0.000 2.444 55 E HA 0.229 4.576 4.350 -0.005 0.000 0.191 55 E C 0.033 176.520 176.600 -0.188 0.000 1.041 55 E CA 0.014 56.273 56.400 -0.235 0.000 0.883 55 E CB 0.153 29.756 29.700 -0.162 0.000 1.024 55 E HN 0.499 nan 8.360 nan 0.000 0.470 56 Q N -0.525 119.127 119.800 -0.246 0.000 2.222 56 Q HA 0.186 4.523 4.340 -0.005 0.000 0.252 56 Q C 1.255 177.101 176.000 -0.257 0.000 0.926 56 Q CA -0.043 55.568 55.803 -0.319 0.000 0.899 56 Q CB 1.658 29.964 28.738 -0.720 0.000 1.250 56 Q HN 0.164 nan 8.270 nan 0.000 0.441 57 S N 1.332 116.943 115.700 -0.148 0.000 2.372 57 S HA -0.275 4.191 4.470 -0.005 0.000 0.227 57 S C 1.662 176.268 174.600 0.009 0.000 1.044 57 S CA 2.255 60.440 58.200 -0.026 0.000 1.050 57 S CB -0.803 62.427 63.200 0.050 0.000 0.901 57 S HN 0.744 nan 8.310 nan 0.000 0.447 58 Y N -0.146 120.203 120.300 0.082 0.000 2.546 58 Y HA 0.377 4.925 4.550 -0.004 0.000 0.287 58 Y C 1.821 177.753 175.900 0.052 0.000 1.158 58 Y CA -0.837 57.290 58.100 0.044 0.000 1.307 58 Y CB -0.950 37.514 38.460 0.007 0.000 1.036 58 Y HN 0.196 nan 8.280 nan 0.000 0.532 59 F N 2.320 122.121 119.950 -0.248 0.000 2.063 59 F HA -0.321 4.203 4.527 -0.004 0.000 0.298 59 F C 1.975 177.765 175.800 -0.016 0.000 1.109 59 F CA 2.343 60.262 58.000 -0.134 0.000 1.212 59 F CB -0.287 38.619 39.000 -0.157 0.000 0.973 59 F HN 0.092 nan 8.300 nan 0.000 0.480 60 N N 0.237 118.922 118.700 -0.026 0.000 2.207 60 N HA -0.149 4.587 4.740 -0.005 0.000 0.182 60 N C 1.397 176.850 175.510 -0.095 0.000 1.020 60 N CA 1.378 54.358 53.050 -0.117 0.000 0.858 60 N CB -0.553 37.955 38.487 0.035 0.000 0.991 60 N HN 0.379 nan 8.380 nan 0.000 0.427 61 D N 0.949 121.339 120.400 -0.018 0.000 2.158 61 D HA -0.165 4.472 4.640 -0.005 0.000 0.197 61 D C 1.540 177.845 176.300 0.008 0.000 0.995 61 D CA 0.767 54.771 54.000 0.006 0.000 0.846 61 D CB -0.393 40.425 40.800 0.030 0.000 0.941 61 D HN 0.415 nan 8.370 nan 0.000 0.456 62 N N 0.242 118.927 118.700 -0.026 0.000 2.216 62 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 62 N C 1.776 177.240 175.510 -0.077 0.000 1.017 62 N CA 0.731 53.767 53.050 -0.024 0.000 0.861 62 N CB 0.035 38.451 38.487 -0.118 0.000 0.986 62 N HN 0.098 nan 8.380 nan 0.000 0.428 63 C N 0.982 120.134 119.300 -0.248 0.000 2.429 63 C HA -0.067 4.390 4.460 -0.005 0.000 0.277 63 C C 2.222 177.139 174.990 -0.123 0.000 1.262 63 C CA 0.413 59.286 59.018 -0.241 0.000 1.733 63 C CB -1.068 26.432 27.740 -0.400 0.000 2.010 63 C HN 0.507 nan 8.230 nan 0.000 0.483 64 D N -0.031 120.327 120.400 -0.070 0.000 2.104 64 D HA -0.146 4.491 4.640 -0.005 0.000 0.194 64 D C 1.740 178.057 176.300 0.029 0.000 0.994 64 D CA 1.194 55.184 54.000 -0.017 0.000 0.830 64 D CB -0.535 40.270 40.800 0.008 0.000 0.959 64 D HN 0.601 nan 8.370 nan 0.000 0.452 65 F N 0.644 120.550 119.950 -0.074 0.000 2.102 65 F HA -0.182 4.339 4.527 -0.009 0.000 0.298 65 F C 2.082 177.851 175.800 -0.051 0.000 1.105 65 F CA 1.048 59.015 58.000 -0.055 0.000 1.239 65 F CB -0.071 38.895 39.000 -0.057 0.000 0.991 65 F HN -0.190 nan 8.300 nan 0.000 0.474 66 M N 0.992 120.334 119.600 -0.430 0.000 2.446 66 M HA -0.063 4.414 4.480 -0.005 0.000 0.263 66 M C 1.853 177.953 176.300 -0.334 0.000 1.066 66 M CA 1.182 56.185 55.300 -0.494 0.000 1.087 66 M CB -1.226 31.240 32.600 -0.224 0.000 1.406 66 M HN 0.352 nan 8.290 nan 0.000 0.459 67 V N -3.014 116.763 119.914 -0.229 0.000 3.578 67 V HA 0.155 4.272 4.120 -0.005 0.000 0.290 67 V C 1.703 177.713 176.094 -0.140 0.000 1.376 67 V CA 0.715 62.914 62.300 -0.168 0.000 1.083 67 V CB -0.812 30.941 31.823 -0.117 0.000 0.911 67 V HN 0.412 nan 8.190 nan 0.000 0.433 68 S N -0.071 115.543 115.700 -0.143 0.000 2.607 68 S HA 0.544 5.011 4.470 -0.005 0.000 0.224 68 S C 0.915 175.470 174.600 -0.076 0.000 0.969 68 S CA 0.579 58.739 58.200 -0.068 0.000 0.927 68 S CB -0.136 63.073 63.200 0.016 0.000 0.772 68 S HN 1.355 nan 8.310 nan 0.000 0.533 69 G N 0.396 109.109 108.800 -0.145 0.000 2.428 69 G HA2 0.501 4.458 3.960 -0.005 0.000 0.304 69 G HA3 0.501 4.458 3.960 -0.005 0.000 0.304 69 G C -3.582 171.146 174.900 -0.287 0.000 1.303 69 G CA -1.075 43.931 45.100 -0.157 0.000 0.825 69 G HN 0.079 nan 8.290 nan 0.000 0.484 70 P HA 0.509 nan 4.420 nan 0.000 0.271 70 P C -0.296 176.590 177.300 -0.689 0.000 1.233 70 P CA -0.132 62.506 63.100 -0.769 0.000 0.789 70 P CB 0.732 31.717 31.700 -1.192 0.000 0.951 71 I N -2.444 117.824 120.570 -0.503 0.000 2.894 71 I HA 0.612 4.779 4.170 -0.005 0.000 0.302 71 I C -1.368 174.789 176.117 0.066 0.000 1.188 71 I CA -1.210 60.008 61.300 -0.136 0.000 1.014 71 I CB 2.187 40.048 38.000 -0.232 0.000 1.242 71 I HN 0.071 nan 8.210 nan 0.000 0.430 72 I N 3.712 124.435 120.570 0.255 0.000 2.433 72 I HA 0.431 4.598 4.170 -0.005 0.000 0.292 72 I C -0.133 176.035 176.117 0.085 0.000 1.001 72 I CA -0.446 61.022 61.300 0.281 0.000 1.119 72 I CB 2.213 40.434 38.000 0.370 0.000 1.289 72 I HN 0.785 nan 8.210 nan 0.000 0.438 73 S N 7.104 122.874 115.700 0.116 0.000 2.451 73 S HA 0.830 5.297 4.470 -0.005 0.000 0.301 73 S C -0.723 174.034 174.600 0.262 0.000 1.116 73 S CA -0.631 57.562 58.200 -0.010 0.000 1.093 73 S CB 1.294 64.345 63.200 -0.249 0.000 1.017 73 S HN 0.454 nan 8.310 nan 0.000 0.482 74 I N 2.156 122.822 120.570 0.160 0.000 2.619 74 I HA 0.399 4.566 4.170 -0.005 0.000 0.292 74 I C -1.045 175.016 176.117 -0.093 0.000 1.100 74 I CA -1.206 60.084 61.300 -0.015 0.000 1.043 74 I CB 2.434 40.273 38.000 -0.269 0.000 1.239 74 I HN 0.408 nan 8.210 nan 0.000 0.420 75 V N 5.867 125.598 119.914 -0.305 0.000 2.370 75 V HA 0.358 4.475 4.120 -0.005 0.000 0.279 75 V C -0.723 175.209 176.094 -0.270 0.000 1.029 75 V CA -0.415 61.736 62.300 -0.248 0.000 0.870 75 V CB 0.764 32.374 31.823 -0.354 0.000 0.984 75 V HN 0.443 nan 8.190 nan 0.000 0.451 76 Y N 2.666 122.948 120.300 -0.030 0.000 2.496 76 Y HA 0.629 5.175 4.550 -0.007 0.000 0.331 76 Y C 0.352 176.272 175.900 0.034 0.000 1.140 76 Y CA -0.550 57.553 58.100 0.006 0.000 1.166 76 Y CB 1.864 40.311 38.460 -0.022 0.000 1.249 76 Y HN 0.621 nan 8.280 nan 0.000 0.479 77 E N 0.788 121.172 120.200 0.307 0.000 2.314 77 E HA 0.693 5.040 4.350 -0.005 0.000 0.272 77 E C -1.071 175.740 176.600 0.352 0.000 0.884 77 E CA -0.669 55.875 56.400 0.240 0.000 0.753 77 E CB 2.162 31.940 29.700 0.130 0.000 1.213 77 E HN 0.860 nan 8.360 nan 0.000 0.432 78 G N 1.148 110.148 108.800 0.332 0.000 2.328 78 G HA2 0.146 4.103 3.960 -0.005 0.000 0.295 78 G HA3 0.146 4.103 3.960 -0.005 0.000 0.295 78 G C -1.084 173.965 174.900 0.248 0.000 1.413 78 G CA -0.728 44.533 45.100 0.269 0.000 0.817 78 G HN 0.380 nan 8.290 nan 0.000 0.546 79 T N 1.019 115.641 114.554 0.112 0.000 2.831 79 T HA 0.329 4.676 4.350 -0.005 0.000 0.291 79 T C 0.678 175.498 174.700 0.199 0.000 0.981 79 T CA 1.849 64.011 62.100 0.103 0.000 1.174 79 T CB 0.504 69.388 68.868 0.027 0.000 0.929 79 T HN 1.133 nan 8.240 nan 0.000 0.532 80 D N 1.595 122.085 120.400 0.150 0.000 2.870 80 D HA -0.247 4.390 4.640 -0.005 0.000 0.228 80 D C 1.236 177.621 176.300 0.142 0.000 1.147 80 D CA 0.868 54.944 54.000 0.127 0.000 0.757 80 D CB -1.097 39.768 40.800 0.107 0.000 1.091 80 D HN 0.694 nan 8.370 nan 0.000 0.429 81 A N -0.261 122.658 122.820 0.165 0.000 1.948 81 A HA -0.186 4.131 4.320 -0.005 0.000 0.220 81 A C 2.392 179.866 177.584 -0.183 0.000 1.177 81 A CA 1.706 53.707 52.037 -0.060 0.000 0.636 81 A CB -0.479 18.527 19.000 0.011 0.000 0.815 81 A HN 0.573 nan 8.150 nan 0.000 0.449 82 I N -0.926 119.607 120.570 -0.062 0.000 2.163 82 I HA -0.208 3.958 4.170 -0.005 0.000 0.240 82 I C 2.875 178.945 176.117 -0.078 0.000 1.081 82 I CA 1.652 62.914 61.300 -0.063 0.000 1.353 82 I CB -0.378 37.614 38.000 -0.013 0.000 1.054 82 I HN 0.451 nan 8.210 nan 0.000 0.407 83 S N 0.726 116.401 115.700 -0.043 0.000 2.371 83 S HA -0.129 4.337 4.470 -0.005 0.000 0.224 83 S C 2.129 176.698 174.600 -0.052 0.000 1.029 83 S CA 1.005 59.185 58.200 -0.033 0.000 0.978 83 S CB -0.056 63.142 63.200 -0.003 0.000 0.833 83 S HN 0.215 nan 8.310 nan 0.000 0.466 84 K N 1.068 121.438 120.400 -0.050 0.000 2.026 84 K HA 0.031 4.348 4.320 -0.005 0.000 0.208 84 K C 2.107 178.608 176.600 -0.165 0.000 1.048 84 K CA 1.378 57.641 56.287 -0.040 0.000 0.929 84 K CB -0.727 31.854 32.500 0.134 0.000 0.713 84 K HN 0.491 nan 8.250 nan 0.000 0.439 85 I N 0.701 121.060 120.570 -0.353 0.000 2.394 85 I HA -0.235 3.932 4.170 -0.005 0.000 0.251 85 I C 2.644 178.638 176.117 -0.205 0.000 1.136 85 I CA 0.827 61.903 61.300 -0.375 0.000 1.425 85 I CB -0.183 37.506 38.000 -0.518 0.000 1.079 85 I HN 0.077 nan 8.210 nan 0.000 0.425 86 R N 1.430 121.837 120.500 -0.155 0.000 2.081 86 R HA -0.128 4.209 4.340 -0.005 0.000 0.235 86 R C 2.292 178.546 176.300 -0.077 0.000 1.131 86 R CA 1.540 57.575 56.100 -0.108 0.000 0.960 86 R CB -0.243 30.007 30.300 -0.083 0.000 0.856 86 R HN 0.184 nan 8.270 nan 0.000 0.436 87 R N -0.492 119.969 120.500 -0.064 0.000 2.096 87 R HA -0.083 4.253 4.340 -0.005 0.000 0.235 87 R C 2.036 178.311 176.300 -0.041 0.000 1.127 87 R CA 1.242 57.318 56.100 -0.040 0.000 0.968 87 R CB -0.462 29.825 30.300 -0.022 0.000 0.861 87 R HN 0.135 nan 8.270 nan 0.000 0.440 88 L N 1.403 122.590 121.223 -0.061 0.000 2.042 88 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 88 L C 2.530 179.368 176.870 -0.054 0.000 1.076 88 L CA 1.773 56.579 54.840 -0.057 0.000 0.749 88 L CB -0.778 41.228 42.059 -0.088 0.000 0.893 88 L HN 0.256 nan 8.230 nan 0.000 0.432 89 Q N -0.670 119.090 119.800 -0.067 0.000 2.050 89 Q HA -0.051 4.286 4.340 -0.005 0.000 0.202 89 Q C 1.375 177.356 176.000 -0.031 0.000 0.980 89 Q CA 1.251 57.024 55.803 -0.050 0.000 0.840 89 Q CB -0.188 28.512 28.738 -0.063 0.000 0.898 89 Q HN 0.531 nan 8.270 nan 0.000 0.424 90 G N 1.235 110.017 108.800 -0.031 0.000 2.581 90 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.291 90 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.291 90 G C -0.306 174.586 174.900 -0.013 0.000 1.277 90 G CA 0.375 45.463 45.100 -0.019 0.000 0.959 90 G HN 0.829 nan 8.290 nan 0.000 0.554 91 N N -1.616 117.078 118.700 -0.010 0.000 2.774 91 N HA 0.569 5.306 4.740 -0.005 0.000 0.264 91 N C 1.049 176.553 175.510 -0.010 0.000 1.415 91 N CA -0.299 52.746 53.050 -0.008 0.000 0.815 91 N CB 0.730 39.213 38.487 -0.006 0.000 1.514 91 N HN 1.275 nan 8.380 nan 0.000 0.523 92 I N -2.503 118.060 120.570 -0.012 0.000 3.001 92 I HA 0.081 4.248 4.170 -0.005 0.000 0.268 92 I C 0.536 176.645 176.117 -0.013 0.000 1.267 92 I CA 0.848 62.139 61.300 -0.015 0.000 1.472 92 I CB -0.292 37.695 38.000 -0.022 0.000 1.089 92 I HN 0.390 nan 8.210 nan 0.000 0.468 93 L N 0.792 122.008 121.223 -0.011 0.000 2.416 93 L HA 0.148 4.485 4.340 -0.005 0.000 0.216 93 L C 0.354 177.220 176.870 -0.007 0.000 1.098 93 L CA 0.417 55.252 54.840 -0.009 0.000 0.840 93 L CB -0.004 42.050 42.059 -0.007 0.000 0.981 93 L HN 0.239 nan 8.230 nan 0.000 0.462 94 T N 0.499 115.049 114.554 -0.007 0.000 2.853 94 T HA 0.356 4.703 4.350 -0.005 0.000 0.317 94 T C -2.452 172.244 174.700 -0.006 0.000 1.059 94 T CA -1.529 60.568 62.100 -0.006 0.000 0.954 94 T CB 1.088 69.953 68.868 -0.006 0.000 0.994 94 T HN -0.186 nan 8.240 nan 0.000 0.479 95 P HA 0.360 nan 4.420 nan 0.000 0.269 95 P C 1.202 178.499 177.300 -0.005 0.000 1.209 95 P CA 0.696 63.793 63.100 -0.006 0.000 0.776 95 P CB 0.476 32.173 31.700 -0.005 0.000 0.876 96 G N 0.458 109.254 108.800 -0.006 0.000 2.259 96 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 96 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 96 G C 0.345 175.241 174.900 -0.007 0.000 1.001 96 G CA 0.269 45.366 45.100 -0.005 0.000 0.627 96 G HN 0.846 nan 8.290 nan 0.000 0.501 97 T N -0.919 113.629 114.554 -0.009 0.000 2.912 97 T HA 0.742 5.088 4.350 -0.005 0.000 0.280 97 T C 1.730 176.422 174.700 -0.013 0.000 0.989 97 T CA -0.144 61.949 62.100 -0.013 0.000 0.995 97 T CB 1.712 70.571 68.868 -0.015 0.000 1.077 97 T HN 0.215 nan 8.240 nan 0.000 0.531 98 I N 0.433 120.993 120.570 -0.017 0.000 2.099 98 I HA -0.191 3.976 4.170 -0.005 0.000 0.239 98 I C 3.143 179.255 176.117 -0.009 0.000 1.066 98 I CA 1.503 62.795 61.300 -0.014 0.000 1.324 98 I CB -0.381 37.608 38.000 -0.019 0.000 1.037 98 I HN 0.666 nan 8.210 nan 0.000 0.401 99 R N 0.581 121.076 120.500 -0.007 0.000 2.096 99 R HA -0.108 4.228 4.340 -0.005 0.000 0.235 99 R C 2.429 178.725 176.300 -0.008 0.000 1.127 99 R CA 1.372 57.470 56.100 -0.004 0.000 0.968 99 R CB -0.730 29.568 30.300 -0.003 0.000 0.861 99 R HN 0.508 nan 8.270 nan 0.000 0.440 100 G N 0.864 109.659 108.800 -0.009 0.000 2.442 100 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.219 100 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.219 100 G C 0.830 175.725 174.900 -0.008 0.000 1.141 100 G CA 1.103 46.197 45.100 -0.009 0.000 0.763 100 G HN 0.239 nan 8.290 nan 0.000 0.554 101 D N -0.367 120.029 120.400 -0.008 0.000 2.277 101 D HA 0.114 4.750 4.640 -0.005 0.000 0.209 101 D C 2.398 178.694 176.300 -0.007 0.000 0.970 101 D CA 0.441 54.437 54.000 -0.007 0.000 0.874 101 D CB 0.280 41.076 40.800 -0.007 0.000 0.982 101 D HN 0.370 nan 8.370 nan 0.000 0.504 102 L N -0.788 120.431 121.223 -0.006 0.000 2.803 102 L HA 0.429 4.766 4.340 -0.005 0.000 0.246 102 L C 0.707 177.575 176.870 -0.004 0.000 1.100 102 L CA -0.145 54.692 54.840 -0.004 0.000 0.919 102 L CB 0.567 42.623 42.059 -0.004 0.000 1.285 102 L HN -0.178 nan 8.230 nan 0.000 0.522 103 A N 0.097 122.913 122.820 -0.006 0.000 2.356 103 A HA 0.648 4.964 4.320 -0.005 0.000 0.323 103 A C -0.302 177.271 177.584 -0.018 0.000 1.119 103 A CA -0.241 51.790 52.037 -0.009 0.000 0.790 103 A CB 1.228 20.226 19.000 -0.004 0.000 1.273 103 A HN 0.079 nan 8.150 nan 0.000 0.452 104 N N -0.120 118.563 118.700 -0.028 0.000 2.390 104 N HA 0.207 4.944 4.740 -0.005 0.000 0.259 104 N C -1.515 173.966 175.510 -0.048 0.000 1.395 104 N CA -0.007 53.023 53.050 -0.033 0.000 0.852 104 N CB 0.484 38.955 38.487 -0.027 0.000 1.371 104 N HN 0.744 nan 8.380 nan 0.000 0.491 105 D N -1.314 119.047 120.400 -0.064 0.000 2.661 105 D HA 0.270 4.907 4.640 -0.005 0.000 0.228 105 D C 1.155 177.393 176.300 -0.103 0.000 1.183 105 D CA -0.610 53.335 54.000 -0.093 0.000 0.844 105 D CB 1.339 42.061 40.800 -0.130 0.000 1.555 105 D HN -0.023 nan 8.370 nan 0.000 0.453 106 I N 0.626 121.125 120.570 -0.118 0.000 2.493 106 I HA 0.124 4.291 4.170 -0.005 0.000 0.254 106 I C 2.049 178.055 176.117 -0.185 0.000 1.160 106 I CA 0.901 62.118 61.300 -0.138 0.000 1.445 106 I CB -0.264 37.649 38.000 -0.144 0.000 1.086 106 I HN 0.325 nan 8.210 nan 0.000 0.433 107 R N 1.153 121.519 120.500 -0.225 0.000 2.167 107 R HA 0.233 4.570 4.340 -0.005 0.000 0.195 107 R C 0.466 176.532 176.300 -0.389 0.000 1.027 107 R CA 0.092 56.015 56.100 -0.296 0.000 1.114 107 R CB 0.315 30.410 30.300 -0.342 0.000 1.075 107 R HN 0.314 nan 8.270 nan 0.000 0.538 108 E N 2.325 122.231 120.200 -0.491 0.000 1.936 108 E HA 0.043 4.389 4.350 -0.005 0.000 0.267 108 E C -0.888 175.645 176.600 -0.112 0.000 1.076 108 E CA -0.240 55.882 56.400 -0.464 0.000 0.870 108 E CB 0.665 30.064 29.700 -0.502 0.000 1.093 108 E HN 0.392 nan 8.360 nan 0.000 0.411 109 N N 4.168 122.880 118.700 0.021 0.000 2.365 109 N HA 0.103 4.840 4.740 -0.005 0.000 0.257 109 N C 0.571 176.134 175.510 0.089 0.000 1.287 109 N CA -0.314 52.760 53.050 0.039 0.000 0.882 109 N CB 0.023 38.518 38.487 0.014 0.000 1.250 109 N HN 0.481 nan 8.380 nan 0.000 0.507 110 L N -1.711 119.597 121.223 0.141 0.000 3.737 110 L HA -0.277 4.060 4.340 -0.005 0.000 0.370 110 L C 0.060 176.997 176.870 0.112 0.000 0.709 110 L CA 1.793 56.704 54.840 0.119 0.000 2.983 110 L CB -1.061 41.033 42.059 0.059 0.000 0.704 110 L HN 0.468 nan 8.230 nan 0.000 0.728 111 I N -1.477 119.160 120.570 0.111 0.000 2.775 111 I HA 0.446 4.613 4.170 -0.005 0.000 0.295 111 I C -0.849 175.356 176.117 0.147 0.000 1.287 111 I CA -0.663 60.699 61.300 0.103 0.000 1.029 111 I CB 2.073 40.104 38.000 0.052 0.000 1.282 111 I HN 0.160 nan 8.210 nan 0.000 0.426 112 H N 6.073 125.181 119.070 0.062 0.000 2.469 112 H HA 0.862 5.415 4.556 -0.006 0.000 0.342 112 H C -1.311 174.057 175.328 0.066 0.000 1.115 112 H CA -0.239 55.865 56.048 0.093 0.000 1.204 112 H CB 1.861 31.700 29.762 0.129 0.000 1.492 112 H HN 0.724 nan 8.280 nan 0.000 0.499 113 A N 3.367 125.843 122.820 -0.574 0.000 2.393 113 A HA 0.486 4.803 4.320 -0.005 0.000 0.306 113 A C -0.547 176.740 177.584 -0.494 0.000 1.050 113 A CA -0.809 51.013 52.037 -0.359 0.000 0.724 113 A CB 1.240 20.127 19.000 -0.189 0.000 1.248 113 A HN 0.765 nan 8.150 nan 0.000 0.424 114 S N 1.094 116.720 115.700 -0.123 0.000 2.558 114 S HA 0.132 4.598 4.470 -0.005 0.000 0.291 114 S C 0.668 175.242 174.600 -0.044 0.000 1.306 114 S CA 0.718 58.926 58.200 0.013 0.000 1.056 114 S CB 0.497 63.755 63.200 0.096 0.000 0.836 114 S HN 0.819 nan 8.310 nan 0.000 0.504 115 D N -0.340 120.057 120.400 -0.005 0.000 2.379 115 D HA 0.090 4.727 4.640 -0.005 0.000 0.208 115 D C 0.473 176.780 176.300 0.012 0.000 1.065 115 D CA -0.054 53.944 54.000 -0.005 0.000 0.848 115 D CB 0.050 40.858 40.800 0.013 0.000 0.949 115 D HN 0.416 nan 8.370 nan 0.000 0.509 116 S N -1.476 114.239 115.700 0.024 0.000 2.671 116 S HA 0.358 4.825 4.470 -0.005 0.000 0.277 116 S C 0.571 175.189 174.600 0.031 0.000 1.165 116 S CA -0.814 57.401 58.200 0.025 0.000 0.822 116 S CB 1.754 64.970 63.200 0.026 0.000 1.150 116 S HN -0.129 nan 8.310 nan 0.000 0.479 117 E N 0.431 120.648 120.200 0.028 0.000 2.118 117 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 117 E C 0.715 177.337 176.600 0.037 0.000 0.992 117 E CA 1.641 58.061 56.400 0.033 0.000 0.804 117 E CB -0.145 29.572 29.700 0.028 0.000 0.741 117 E HN 0.578 nan 8.360 nan 0.000 0.458 118 D N -0.117 120.303 120.400 0.033 0.000 2.123 118 D HA -0.059 4.578 4.640 -0.005 0.000 0.200 118 D C 2.076 178.400 176.300 0.039 0.000 0.976 118 D CA 0.775 54.795 54.000 0.032 0.000 0.831 118 D CB -0.251 40.563 40.800 0.023 0.000 0.974 118 D HN -0.046 nan 8.370 nan 0.000 0.469 119 S N 0.742 116.469 115.700 0.044 0.000 2.359 119 S HA -0.190 4.277 4.470 -0.005 0.000 0.224 119 S C 2.096 176.747 174.600 0.084 0.000 1.035 119 S CA 1.311 59.546 58.200 0.058 0.000 1.018 119 S CB -0.286 62.957 63.200 0.072 0.000 0.876 119 S HN 0.373 nan 8.310 nan 0.000 0.448 120 A N 1.281 124.152 122.820 0.085 0.000 1.858 120 A HA -0.057 4.259 4.320 -0.005 0.000 0.216 120 A C 2.378 180.029 177.584 0.111 0.000 1.190 120 A CA 1.695 53.795 52.037 0.106 0.000 0.617 120 A CB -1.100 17.947 19.000 0.080 0.000 0.827 120 A HN 0.329 nan 8.150 nan 0.000 0.443 121 V N 0.709 120.672 119.914 0.082 0.000 2.324 121 V HA -0.283 3.833 4.120 -0.005 0.000 0.250 121 V C 2.405 178.551 176.094 0.087 0.000 1.060 121 V CA 2.586 64.933 62.300 0.077 0.000 1.042 121 V CB -0.833 31.022 31.823 0.054 0.000 0.650 121 V HN 0.666 nan 8.190 nan 0.000 0.450 122 D N -0.387 120.058 120.400 0.074 0.000 2.149 122 D HA -0.128 4.508 4.640 -0.005 0.000 0.201 122 D C 2.207 178.562 176.300 0.091 0.000 0.972 122 D CA 1.253 55.289 54.000 0.060 0.000 0.835 122 D CB 0.005 40.822 40.800 0.029 0.000 0.966 122 D HN 0.561 nan 8.370 nan 0.000 0.476 123 E N -0.319 119.969 120.200 0.146 0.000 2.072 123 E HA -0.049 4.298 4.350 -0.005 0.000 0.190 123 E C 2.347 179.195 176.600 0.413 0.000 0.982 123 E CA 0.406 56.975 56.400 0.282 0.000 0.803 123 E CB 0.056 29.952 29.700 0.327 0.000 0.755 123 E HN 0.340 nan 8.360 nan 0.000 0.453 124 I N 0.964 121.732 120.570 0.331 0.000 2.264 124 I HA -0.294 3.873 4.170 -0.005 0.000 0.248 124 I C 2.238 178.571 176.117 0.360 0.000 1.111 124 I CA 0.881 62.410 61.300 0.382 0.000 1.382 124 I CB -0.122 38.018 38.000 0.232 0.000 1.060 124 I HN 0.015 nan 8.210 nan 0.000 0.418 125 S N 0.505 116.333 115.700 0.213 0.000 2.387 125 S HA -0.014 4.453 4.470 -0.005 0.000 0.226 125 S C 1.959 176.599 174.600 0.066 0.000 1.026 125 S CA 0.881 59.163 58.200 0.136 0.000 0.972 125 S CB -0.152 63.095 63.200 0.077 0.000 0.814 125 S HN 0.328 nan 8.310 nan 0.000 0.477 126 I N -0.296 120.274 120.570 -0.001 0.000 2.127 126 I HA -0.222 3.945 4.170 -0.005 0.000 0.241 126 I C 1.965 177.871 176.117 -0.352 0.000 1.075 126 I CA 1.546 62.692 61.300 -0.256 0.000 1.334 126 I CB -0.340 37.390 38.000 -0.450 0.000 1.040 126 I HN 0.393 nan 8.210 nan 0.000 0.405 127 W N -0.450 120.850 121.300 -0.000 0.000 2.737 127 W HA 0.098 4.758 4.660 0.000 0.000 0.262 127 W C 0.440 176.727 176.519 -0.385 0.000 1.282 127 W CA -0.141 57.094 57.345 -0.182 0.000 1.386 127 W CB 0.029 29.367 29.460 -0.202 0.000 1.099 127 W HN -0.128 nan 8.180 nan 0.000 0.621 128 F N 0.740 120.860 119.950 0.283 0.000 2.660 128 F HA 0.371 4.893 4.527 -0.007 0.000 0.352 128 F C -2.157 173.713 175.800 0.116 0.000 1.257 128 F CA -2.370 55.748 58.000 0.196 0.000 1.200 128 F CB -0.203 38.902 39.000 0.175 0.000 1.473 128 F HN -0.409 nan 8.300 nan 0.000 0.561 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.169 63.100 0.115 0.000 0.800 129 P CB 0.000 31.736 31.700 0.059 0.000 0.726