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 2psp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPAAcRcSRQ DPKNRVNcGF PGITSDQcFT SGccFDSQVP GVPWcFKPLP DATA SEQUENCE AQESEEcVMQ VSARKNcGYP GISPEDcAAR NccFSDTIPE VPWcFFPMSV DATA SEQUENCE EDcHY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 2 K CB 0.000 32.314 32.500 -0.310 0.000 1.064 3 P HA 0.107 nan 4.420 nan 0.000 0.274 3 P C -1.150 176.246 177.300 0.161 0.000 1.237 3 P CA -0.794 62.373 63.100 0.110 0.000 0.793 3 P CB 0.788 32.556 31.700 0.113 0.000 0.977 4 A N 0.463 123.344 122.820 0.101 0.000 2.462 4 A HA 0.032 nan 4.320 nan 0.000 0.243 4 A C 1.285 178.871 177.584 0.004 0.000 1.076 4 A CA 0.199 52.282 52.037 0.078 0.000 0.773 4 A CB 0.809 19.828 19.000 0.031 0.000 1.010 4 A HN 0.295 8.487 8.150 0.070 0.000 0.493 5 A N 4.048 126.752 122.820 -0.194 0.000 1.915 5 A HA -0.413 nan 4.320 nan 0.000 0.220 5 A C 1.917 179.323 177.584 -0.297 0.000 1.198 5 A CA 3.070 54.763 52.037 -0.574 0.000 0.647 5 A CB -0.551 18.003 19.000 -0.742 0.000 0.825 5 A HN 0.729 8.802 8.150 -0.127 0.000 0.456 6 c N -3.187 115.318 118.600 -0.158 0.000 2.419 6 c HA -0.286 nan 4.570 nan 0.000 0.281 6 c C 2.647 176.717 174.090 -0.035 0.000 1.336 6 c CA 3.068 59.345 56.329 -0.087 0.000 1.770 6 c CB -1.992 40.496 42.510 -0.036 0.000 1.929 6 c HN 0.473 9.048 8.230 -0.135 -0.426 0.509 7 R N -1.525 118.969 120.500 -0.010 0.000 2.237 7 R HA -0.203 nan 4.340 nan 0.000 0.219 7 R C 1.667 178.005 176.300 0.064 0.000 1.080 7 R CA 3.005 59.124 56.100 0.032 0.000 0.995 7 R CB -0.691 29.633 30.300 0.041 0.000 0.875 7 R HN 0.071 8.302 8.270 -0.021 0.026 0.462 8 c N -1.042 117.586 118.600 0.047 0.000 2.480 8 c HA 0.264 nan 4.570 nan 0.000 0.304 8 c C 2.134 176.319 174.090 0.158 0.000 1.399 8 c CA 2.036 58.451 56.329 0.143 0.000 1.900 8 c CB 0.057 42.636 42.510 0.114 0.000 2.194 8 c HN -0.212 7.839 8.230 -0.018 0.168 0.550 9 S N 1.614 117.272 115.700 -0.070 0.000 2.453 9 S HA -0.206 nan 4.470 nan 0.000 0.231 9 S C 1.338 175.891 174.600 -0.078 0.000 1.005 9 S CA 2.986 61.073 58.200 -0.188 0.000 0.949 9 S CB -0.382 62.462 63.200 -0.593 0.000 0.774 9 S HN 0.226 8.443 8.310 -0.156 0.000 0.510 10 R N 0.225 120.705 120.500 -0.035 0.000 2.325 10 R HA 0.024 nan 4.340 nan 0.000 0.214 10 R C -0.922 175.379 176.300 0.002 0.000 0.961 10 R CA 0.111 56.204 56.100 -0.011 0.000 1.086 10 R CB -0.191 30.107 30.300 -0.003 0.000 1.037 10 R HN -0.799 7.452 8.270 -0.032 0.000 0.493 11 Q N -2.298 117.510 119.800 0.013 0.000 2.235 11 Q HA 0.110 nan 4.340 nan 0.000 0.256 11 Q C -1.231 174.736 176.000 -0.054 0.000 0.951 11 Q CA -1.459 54.341 55.803 -0.005 0.000 0.890 11 Q CB 1.486 30.242 28.738 0.030 0.000 1.279 11 Q HN -0.881 7.308 8.270 0.025 0.095 0.444 12 D N 2.954 123.318 120.400 -0.060 0.000 2.343 12 D HA 0.197 nan 4.640 nan 0.000 0.255 12 D C 0.149 176.374 176.300 -0.125 0.000 1.187 12 D CA -2.508 51.448 54.000 -0.073 0.000 0.875 12 D CB 1.786 42.554 40.800 -0.053 0.000 1.136 12 D HN 0.092 8.843 8.370 -0.045 -0.408 0.469 13 P HA -0.249 nan 4.420 nan 0.000 0.217 13 P C 1.170 178.368 177.300 -0.169 0.000 1.148 13 P CA 2.078 65.043 63.100 -0.225 0.000 0.834 13 P CB 0.293 31.889 31.700 -0.174 0.000 0.783 14 K N -3.519 116.818 120.400 -0.105 0.000 2.439 14 K HA -0.163 nan 4.320 nan 0.000 0.197 14 K C 1.050 177.609 176.600 -0.068 0.000 1.041 14 K CA 1.176 57.418 56.287 -0.075 0.000 0.970 14 K CB -0.878 31.591 32.500 -0.051 0.000 0.773 14 K HN -0.027 8.474 8.250 -0.092 -0.306 0.479 15 N N -2.651 116.003 118.700 -0.078 0.000 2.236 15 N HA 0.024 nan 4.740 nan 0.000 0.196 15 N C -0.607 174.872 175.510 -0.052 0.000 1.114 15 N CA -0.465 52.553 53.050 -0.053 0.000 0.859 15 N CB 0.705 39.167 38.487 -0.041 0.000 0.982 15 N HN -0.072 8.064 8.380 -0.096 0.186 0.493 16 R N 0.519 120.955 120.500 -0.106 0.000 2.585 16 R HA -0.163 nan 4.340 nan 0.000 0.275 16 R C -0.966 175.337 176.300 0.004 0.000 1.018 16 R CA 1.004 57.046 56.100 -0.097 0.000 1.072 16 R CB 0.420 30.535 30.300 -0.310 0.000 0.953 16 R HN -0.834 7.176 8.270 -0.147 0.171 0.419 17 V N 4.628 124.592 119.914 0.085 0.000 2.370 17 V HA 0.095 nan 4.120 nan 0.000 0.283 17 V C -0.533 175.633 176.094 0.120 0.000 1.023 17 V CA -1.213 61.135 62.300 0.080 0.000 0.857 17 V CB 0.885 32.751 31.823 0.072 0.000 0.985 17 V HN 0.333 8.611 8.190 0.147 0.000 0.443 18 N N 6.623 125.373 118.700 0.084 0.000 2.407 18 N HA -0.051 nan 4.740 nan 0.000 0.250 18 N C -1.282 174.276 175.510 0.080 0.000 1.236 18 N CA 1.300 54.403 53.050 0.088 0.000 0.879 18 N CB 0.628 39.144 38.487 0.049 0.000 1.088 18 N HN 0.213 8.627 8.380 0.056 0.000 0.450 19 c N 7.451 126.096 118.600 0.076 0.000 2.547 19 c HA 0.251 nan 4.570 nan 0.000 0.313 19 c C -1.220 172.869 174.090 -0.001 0.000 1.191 19 c CA -0.915 55.438 56.329 0.040 0.000 1.474 19 c CB 1.045 43.569 42.510 0.024 0.000 2.081 19 c HN 0.264 8.468 8.230 0.092 0.082 0.476 20 G N 4.152 112.956 108.800 0.007 0.000 2.760 20 G HA2 -0.223 nan 3.960 nan 0.000 0.246 20 G HA3 -0.223 nan 3.960 nan 0.000 0.246 20 G C -1.614 173.286 174.900 0.000 0.000 1.359 20 G CA -0.363 44.717 45.100 -0.032 0.000 0.861 20 G HN 0.005 8.318 8.290 0.038 0.000 0.541 21 F N -1.870 118.093 119.950 0.023 0.000 2.380 21 F HA 0.361 nan 4.527 nan 0.000 0.321 21 F C -1.892 173.917 175.800 0.015 0.000 1.103 21 F CA -4.204 53.805 58.000 0.015 0.000 1.067 21 F CB -0.861 38.144 39.000 0.008 0.000 1.265 21 F HN -0.412 7.602 8.300 -0.478 0.000 0.517 22 P HA -0.111 nan 4.420 nan 0.000 0.264 22 P C -0.383 176.964 177.300 0.078 0.000 1.193 22 P CA 1.154 64.291 63.100 0.062 0.000 0.763 22 P CB -0.175 31.573 31.700 0.080 0.000 0.810 23 G N 2.890 111.680 108.800 -0.016 0.000 2.179 23 G HA2 -0.337 nan 3.960 nan 0.000 0.260 23 G HA3 -0.337 nan 3.960 nan 0.000 0.260 23 G C -0.681 174.184 174.900 -0.059 0.000 0.977 23 G CA -0.388 44.718 45.100 0.011 0.000 0.641 23 G HN 0.439 8.697 8.290 -0.053 0.000 0.533 24 I N 1.727 122.088 120.570 -0.348 0.000 2.710 24 I HA -0.112 nan 4.170 nan 0.000 0.286 24 I C 0.270 176.248 176.117 -0.231 0.000 1.181 24 I CA 0.398 61.345 61.300 -0.588 0.000 1.430 24 I CB 0.730 38.098 38.000 -1.052 0.000 1.367 24 I HN -0.493 7.423 8.210 -0.396 0.056 0.577 25 T N 5.923 120.355 114.554 -0.202 0.000 2.788 25 T HA 0.219 nan 4.350 nan 0.000 0.287 25 T C 1.243 175.626 174.700 -0.529 0.000 1.007 25 T CA -0.928 61.021 62.100 -0.251 0.000 1.005 25 T CB 1.119 69.893 68.868 -0.156 0.000 1.012 25 T HN 0.036 8.444 8.240 -0.166 -0.268 0.530 26 S N 0.479 115.612 115.700 -0.946 0.000 2.370 26 S HA -0.380 nan 4.470 nan 0.000 0.226 26 S C 1.989 176.239 174.600 -0.584 0.000 1.033 26 S CA 3.409 60.722 58.200 -1.479 0.000 1.011 26 S CB -0.371 62.023 63.200 -1.342 0.000 0.852 26 S HN 0.445 8.304 8.310 -0.753 0.000 0.457 27 D N 1.853 122.085 120.400 -0.280 0.000 2.117 27 D HA -0.191 nan 4.640 nan 0.000 0.198 27 D C 2.562 178.832 176.300 -0.051 0.000 0.982 27 D CA 3.253 57.215 54.000 -0.064 0.000 0.828 27 D CB -0.549 40.222 40.800 -0.049 0.000 0.967 27 D HN 0.142 8.333 8.370 -0.298 0.000 0.464 28 Q N 0.053 119.791 119.800 -0.104 0.000 2.124 28 Q HA -0.295 nan 4.340 nan 0.000 0.202 28 Q C 2.409 178.357 176.000 -0.087 0.000 0.977 28 Q CA 2.971 58.738 55.803 -0.060 0.000 0.850 28 Q CB -0.015 28.692 28.738 -0.050 0.000 0.901 28 Q HN -0.399 7.783 8.270 -0.147 0.000 0.429 29 c N 0.659 119.146 118.600 -0.189 0.000 2.432 29 c HA -0.292 nan 4.570 nan 0.000 0.277 29 c C 2.015 176.031 174.090 -0.124 0.000 1.249 29 c CA 4.401 60.611 56.329 -0.197 0.000 1.725 29 c CB -1.632 40.735 42.510 -0.239 0.000 2.028 29 c HN -0.023 8.035 8.230 -0.269 0.011 0.477 30 F N -1.764 118.132 119.950 -0.091 0.000 2.134 30 F HA -0.310 nan 4.527 nan 0.000 0.299 30 F C 2.915 178.669 175.800 -0.076 0.000 1.097 30 F CA 3.012 60.954 58.000 -0.098 0.000 1.264 30 F CB -0.832 38.083 39.000 -0.142 0.000 1.001 30 F HN -0.115 8.080 8.300 -0.174 0.000 0.479 31 T N 1.905 116.538 114.554 0.132 0.000 2.759 31 T HA -0.294 nan 4.350 nan 0.000 0.269 31 T C 1.589 176.319 174.700 0.051 0.000 1.042 31 T CA 3.899 66.037 62.100 0.064 0.000 1.140 31 T CB -0.533 68.360 68.868 0.040 0.000 0.864 31 T HN 0.086 8.401 8.240 0.124 0.000 0.455 32 S N -0.081 115.644 115.700 0.043 0.000 2.603 32 S HA -0.040 nan 4.470 nan 0.000 0.229 32 S C 0.416 175.038 174.600 0.035 0.000 0.972 32 S CA 0.841 59.063 58.200 0.037 0.000 0.935 32 S CB 0.318 63.533 63.200 0.025 0.000 0.769 32 S HN -0.323 7.905 8.310 0.033 0.102 0.536 33 G N -2.558 106.271 108.800 0.049 0.000 2.132 33 G HA2 -0.415 nan 3.960 nan 0.000 0.234 33 G HA3 -0.415 nan 3.960 nan 0.000 0.234 33 G C -0.614 174.305 174.900 0.032 0.000 0.989 33 G CA 0.111 45.239 45.100 0.047 0.000 0.676 33 G HN -0.418 7.722 8.290 0.069 0.191 0.522 34 c N -1.166 117.440 118.600 0.011 0.000 2.531 34 c HA 0.682 nan 4.570 nan 0.000 0.369 34 c C -0.088 173.919 174.090 -0.137 0.000 1.258 34 c CA -0.611 55.670 56.329 -0.080 0.000 1.876 34 c CB 3.522 45.969 42.510 -0.106 0.000 2.256 34 c HN -0.427 7.817 8.230 0.024 0.000 0.510 35 c N 1.091 119.425 118.600 -0.444 0.000 2.358 35 c HA 0.379 nan 4.570 nan 0.000 0.342 35 c C -1.798 171.817 174.090 -0.792 0.000 1.234 35 c CA -0.486 55.467 56.329 -0.627 0.000 1.969 35 c CB 1.375 43.146 42.510 -1.232 0.000 2.346 35 c HN 0.863 8.760 8.230 -0.555 0.000 0.525 36 F N 3.497 122.932 119.950 -0.858 0.000 2.507 36 F HA 0.441 nan 4.527 nan 0.000 0.325 36 F C -2.027 173.700 175.800 -0.122 0.000 1.116 36 F CA -1.183 56.483 58.000 -0.558 0.000 0.930 36 F CB 2.288 40.743 39.000 -0.907 0.000 1.146 36 F HN 0.067 7.996 8.300 -0.618 0.000 0.447 37 D N 6.019 126.057 120.400 -0.603 0.000 2.763 37 D HA 0.229 nan 4.640 nan 0.000 0.235 37 D C -1.244 174.426 176.300 -1.050 0.000 1.334 37 D CA -1.173 52.565 54.000 -0.437 0.000 0.950 37 D CB 1.712 42.501 40.800 -0.019 0.000 1.433 37 D HN 0.552 8.326 8.370 -0.818 0.106 0.580 38 S N 3.979 119.045 115.700 -1.057 0.000 2.572 38 S HA 0.121 nan 4.470 nan 0.000 0.228 38 S C 0.431 174.357 174.600 -1.125 0.000 0.963 38 S CA 0.625 57.810 58.200 -1.691 0.000 0.939 38 S CB -0.663 61.915 63.200 -1.037 0.000 0.804 38 S HN 0.311 8.268 8.310 -0.589 0.000 0.480 39 Q N 0.447 119.872 119.800 -0.624 0.000 2.402 39 Q HA 0.013 nan 4.340 nan 0.000 0.206 39 Q C -0.943 174.927 176.000 -0.216 0.000 0.919 39 Q CA 0.739 56.347 55.803 -0.324 0.000 0.923 39 Q CB 1.128 29.763 28.738 -0.172 0.000 1.048 39 Q HN -0.276 7.909 8.270 -0.552 -0.247 0.515 40 V N 2.127 121.899 119.914 -0.237 0.000 2.370 40 V HA 0.418 nan 4.120 nan 0.000 0.283 40 V C -1.984 174.136 176.094 0.043 0.000 1.023 40 V CA -3.355 58.890 62.300 -0.091 0.000 0.857 40 V CB 1.031 32.791 31.823 -0.105 0.000 0.985 40 V HN -0.381 7.582 8.190 -0.377 0.000 0.443 41 P HA 0.158 nan 4.420 nan 0.000 0.277 41 P C 0.442 177.813 177.300 0.119 0.000 1.240 41 P CA 0.081 63.289 63.100 0.180 0.000 0.798 41 P CB 0.901 32.668 31.700 0.112 0.000 0.979 42 G N 0.492 109.358 108.800 0.110 0.000 2.155 42 G HA2 -0.304 nan 3.960 nan 0.000 0.257 42 G HA3 -0.304 nan 3.960 nan 0.000 0.257 42 G C -1.025 173.886 174.900 0.019 0.000 0.983 42 G CA 0.283 45.404 45.100 0.034 0.000 0.676 42 G HN 0.388 8.763 8.290 0.141 0.000 0.528 43 V N -4.916 115.032 119.914 0.058 0.000 3.102 43 V HA 0.511 nan 4.120 nan 0.000 0.312 43 V C -2.707 173.430 176.094 0.072 0.000 1.135 43 V CA -3.594 58.715 62.300 0.015 0.000 1.022 43 V CB 1.362 33.155 31.823 -0.050 0.000 1.056 43 V HN -0.795 7.437 8.190 0.146 0.045 0.436 44 P HA 0.078 nan 4.420 nan 0.000 0.262 44 P C -0.034 177.406 177.300 0.233 0.000 1.182 44 P CA 0.139 63.289 63.100 0.084 0.000 0.761 44 P CB 0.763 32.507 31.700 0.073 0.000 0.795 45 W N 2.577 123.827 121.300 -0.082 0.000 2.576 45 W HA 0.129 nan 4.660 nan 0.000 0.275 45 W C -0.381 176.066 176.519 -0.120 0.000 1.241 45 W CA 0.648 57.860 57.345 -0.222 0.000 1.328 45 W CB 0.322 29.572 29.460 -0.350 0.000 1.092 45 W HN 0.342 8.655 8.180 0.222 0.000 0.586 46 c N -1.258 117.502 118.600 0.267 0.000 2.281 46 c HA 0.750 nan 4.570 nan 0.000 0.323 46 c C -1.719 172.512 174.090 0.236 0.000 1.270 46 c CA -1.731 54.704 56.329 0.176 0.000 1.559 46 c CB -0.699 41.877 42.510 0.110 0.000 2.239 46 c HN -0.209 8.165 8.230 0.240 0.000 0.488 47 F N 5.120 125.065 119.950 -0.010 0.000 2.613 47 F HA 0.789 nan 4.527 nan 0.000 0.314 47 F C -2.596 173.214 175.800 0.017 0.000 1.075 47 F CA -3.222 54.779 58.000 0.002 0.000 0.945 47 F CB 2.660 41.659 39.000 -0.003 0.000 1.310 47 F HN 1.028 9.108 8.300 -0.366 0.000 0.467 48 K N 1.730 122.226 120.400 0.160 0.000 2.412 48 K HA 0.160 nan 4.320 nan 0.000 0.281 48 K C -1.638 175.009 176.600 0.078 0.000 1.027 48 K CA -1.998 54.332 56.287 0.072 0.000 0.989 48 K CB 0.417 32.968 32.500 0.085 0.000 0.935 48 K HN 0.243 8.633 8.250 0.235 0.000 0.475 49 P HA 0.083 nan 4.420 nan 0.000 0.274 49 P C -0.559 176.782 177.300 0.068 0.000 1.246 49 P CA -0.894 62.230 63.100 0.039 0.000 0.795 49 P CB 0.630 32.342 31.700 0.020 0.000 1.006 50 L N 0.620 121.888 121.223 0.075 0.000 2.482 50 L HA 0.126 nan 4.340 nan 0.000 0.273 50 L C -0.832 176.064 176.870 0.043 0.000 1.228 50 L CA -0.913 53.961 54.840 0.056 0.000 0.827 50 L CB -1.067 41.021 42.059 0.048 0.000 1.099 50 L HN 0.250 8.417 8.230 0.086 0.115 0.494 51 P HA -0.070 nan 4.420 nan 0.000 0.268 51 P C -1.579 175.744 177.300 0.040 0.000 1.205 51 P CA 0.237 63.356 63.100 0.033 0.000 0.771 51 P CB 0.482 32.197 31.700 0.026 0.000 0.858 52 A N 3.390 126.232 122.820 0.037 0.000 2.407 52 A HA -0.024 nan 4.320 nan 0.000 0.248 52 A C -0.688 176.923 177.584 0.045 0.000 1.082 52 A CA 0.754 52.814 52.037 0.039 0.000 0.785 52 A CB 0.100 19.120 19.000 0.032 0.000 1.020 52 A HN 0.009 8.178 8.150 0.032 0.000 0.489 53 Q N 0.903 120.734 119.800 0.052 0.000 2.712 53 Q HA 0.095 nan 4.340 nan 0.000 0.267 53 Q C -0.059 175.965 176.000 0.040 0.000 1.062 53 Q CA -0.936 54.903 55.803 0.060 0.000 0.888 53 Q CB 1.358 30.152 28.738 0.094 0.000 1.374 53 Q HN -0.413 7.886 8.270 0.048 0.000 0.498 54 E N -0.137 120.083 120.200 0.033 0.000 2.118 54 E HA -0.239 nan 4.350 nan 0.000 0.195 54 E C -0.518 176.092 176.600 0.016 0.000 0.992 54 E CA 1.582 57.992 56.400 0.018 0.000 0.804 54 E CB 0.188 29.892 29.700 0.006 0.000 0.741 54 E HN 0.438 8.820 8.360 0.038 0.000 0.458 55 S N -2.540 113.173 115.700 0.021 0.000 2.618 55 S HA 0.178 nan 4.470 nan 0.000 0.277 55 S C -0.234 174.387 174.600 0.035 0.000 1.138 55 S CA -1.613 56.600 58.200 0.022 0.000 0.844 55 S CB 3.422 66.631 63.200 0.015 0.000 1.127 55 S HN -0.683 7.638 8.310 0.026 0.004 0.474 56 E N 1.288 121.506 120.200 0.030 0.000 2.338 56 E HA -0.216 nan 4.350 nan 0.000 0.197 56 E C 1.442 178.069 176.600 0.045 0.000 1.007 56 E CA 2.395 58.815 56.400 0.033 0.000 0.849 56 E CB 0.010 29.720 29.700 0.017 0.000 0.774 56 E HN 0.728 9.102 8.360 0.023 0.000 0.506 57 E N -0.735 119.494 120.200 0.048 0.000 2.347 57 E HA -0.142 nan 4.350 nan 0.000 0.196 57 E C 1.400 178.065 176.600 0.108 0.000 1.008 57 E CA 2.423 58.863 56.400 0.066 0.000 0.852 57 E CB -0.451 29.283 29.700 0.056 0.000 0.783 57 E HN 0.521 8.875 8.360 0.038 0.029 0.505 58 c N -2.546 116.121 118.600 0.111 0.000 2.697 58 c HA 0.174 nan 4.570 nan 0.000 0.267 58 c C -0.517 173.737 174.090 0.272 0.000 1.278 58 c CA 0.409 56.858 56.329 0.199 0.000 1.708 58 c CB -0.772 41.790 42.510 0.088 0.000 1.860 58 c HN -0.540 7.581 8.230 0.077 0.154 0.589 59 V N 3.728 123.733 119.914 0.152 0.000 2.455 59 V HA 0.097 nan 4.120 nan 0.000 0.273 59 V C -1.864 174.276 176.094 0.077 0.000 1.045 59 V CA 1.186 63.548 62.300 0.104 0.000 0.976 59 V CB -0.261 31.599 31.823 0.062 0.000 0.993 59 V HN -0.529 7.549 8.190 0.114 0.181 0.475 60 M N 3.054 122.676 119.600 0.038 0.000 2.853 60 M HA 0.400 nan 4.480 nan 0.000 0.273 60 M C -1.471 174.797 176.300 -0.054 0.000 1.128 60 M CA -0.053 55.244 55.300 -0.005 0.000 0.814 60 M CB 2.031 34.629 32.600 -0.003 0.000 1.667 60 M HN -0.029 8.279 8.290 0.030 0.000 0.519 61 Q N 0.039 119.807 119.800 -0.053 0.000 2.373 61 Q HA 0.092 nan 4.340 nan 0.000 0.255 61 Q C 1.607 177.533 176.000 -0.124 0.000 0.980 61 Q CA -0.069 55.694 55.803 -0.066 0.000 0.882 61 Q CB 0.866 29.577 28.738 -0.045 0.000 1.249 61 Q HN 0.456 8.704 8.270 -0.036 0.000 0.438 62 V N 4.375 124.213 119.914 -0.127 0.000 2.439 62 V HA -0.435 nan 4.120 nan 0.000 0.253 62 V C 1.747 177.756 176.094 -0.141 0.000 1.074 62 V CA 3.271 65.473 62.300 -0.162 0.000 1.076 62 V CB -0.465 31.299 31.823 -0.099 0.000 0.664 62 V HN 0.678 8.814 8.190 -0.091 0.000 0.461 63 S N 0.234 115.879 115.700 -0.092 0.000 2.522 63 S HA -0.087 nan 4.470 nan 0.000 0.227 63 S C 0.425 174.988 174.600 -0.062 0.000 0.986 63 S CA 1.978 60.138 58.200 -0.066 0.000 0.929 63 S CB -0.235 62.939 63.200 -0.043 0.000 0.769 63 S HN 0.145 8.391 8.310 -0.077 0.018 0.529 64 A N 1.717 124.490 122.820 -0.079 0.000 2.238 64 A HA 0.103 nan 4.320 nan 0.000 0.210 64 A C -1.094 176.456 177.584 -0.055 0.000 1.179 64 A CA -0.345 51.661 52.037 -0.051 0.000 0.827 64 A CB 0.514 19.491 19.000 -0.037 0.000 0.856 64 A HN -0.007 7.903 8.150 -0.102 0.179 0.488 65 R N -0.830 119.584 120.500 -0.144 0.000 2.484 65 R HA -0.183 nan 4.340 nan 0.000 0.293 65 R C -0.452 175.870 176.300 0.037 0.000 1.023 65 R CA 0.321 56.321 56.100 -0.166 0.000 1.037 65 R CB 0.189 30.230 30.300 -0.432 0.000 0.951 65 R HN -0.896 7.210 8.270 -0.179 0.056 0.418 66 K N 5.043 125.564 120.400 0.202 0.000 2.263 66 K HA 0.078 nan 4.320 nan 0.000 0.272 66 K C -0.770 176.007 176.600 0.295 0.000 1.033 66 K CA -1.343 55.122 56.287 0.297 0.000 0.884 66 K CB 1.009 33.782 32.500 0.454 0.000 1.107 66 K HN 0.327 8.746 8.250 0.281 0.000 0.460 67 N N 4.602 123.406 118.700 0.173 0.000 2.386 67 N HA -0.188 nan 4.740 nan 0.000 0.273 67 N C -0.179 175.299 175.510 -0.054 0.000 1.331 67 N CA 1.230 54.318 53.050 0.063 0.000 0.891 67 N CB 0.025 38.541 38.487 0.049 0.000 1.139 67 N HN 0.382 8.853 8.380 0.151 0.000 0.487 68 c N 6.968 125.357 118.600 -0.352 0.000 2.780 68 c HA 0.470 nan 4.570 nan 0.000 0.287 68 c C -1.307 172.620 174.090 -0.272 0.000 1.288 68 c CA -2.278 53.629 56.329 -0.703 0.000 1.713 68 c CB 0.086 41.843 42.510 -1.255 0.000 1.955 68 c HN 0.673 8.653 8.230 -0.235 0.109 0.613 69 G N -0.595 108.120 108.800 -0.141 0.000 3.137 69 G HA2 0.492 nan 3.960 nan 0.000 0.196 69 G HA3 0.492 nan 3.960 nan 0.000 0.196 69 G C -2.690 172.189 174.900 -0.035 0.000 1.135 69 G CA -0.151 44.867 45.100 -0.136 0.000 0.803 69 G HN -0.127 8.382 8.290 -0.116 -0.288 0.619 70 Y N -6.102 114.195 120.300 -0.005 0.000 2.670 70 Y HA 0.393 nan 4.550 nan 0.000 0.334 70 Y C -2.585 173.289 175.900 -0.044 0.000 1.185 70 Y CA -3.088 54.998 58.100 -0.023 0.000 1.053 70 Y CB -1.045 37.409 38.460 -0.010 0.000 1.298 70 Y HN -0.312 7.489 8.280 -0.798 0.000 0.459 71 P HA -0.130 nan 4.420 nan 0.000 0.260 71 P C -0.274 177.082 177.300 0.093 0.000 1.207 71 P CA 1.522 64.618 63.100 -0.006 0.000 0.780 71 P CB -0.788 30.915 31.700 0.004 0.000 0.789 72 G N 4.135 112.928 108.800 -0.010 0.000 2.159 72 G HA2 -0.379 nan 3.960 nan 0.000 0.227 72 G HA3 -0.379 nan 3.960 nan 0.000 0.227 72 G C -0.264 174.697 174.900 0.101 0.000 0.986 72 G CA -0.564 44.599 45.100 0.106 0.000 0.651 72 G HN 0.225 8.432 8.290 -0.138 0.000 0.523 73 I N 0.246 120.722 120.570 -0.158 0.000 2.752 73 I HA -0.058 nan 4.170 nan 0.000 0.287 73 I C -0.311 175.805 176.117 -0.003 0.000 1.188 73 I CA 0.555 61.671 61.300 -0.307 0.000 1.427 73 I CB 0.985 38.522 38.000 -0.772 0.000 1.365 73 I HN -0.428 7.570 8.210 -0.280 0.044 0.585 74 S N 7.036 122.702 115.700 -0.057 0.000 2.652 74 S HA 0.311 nan 4.470 nan 0.000 0.270 74 S C -0.902 173.444 174.600 -0.423 0.000 1.243 74 S CA -2.783 55.323 58.200 -0.157 0.000 0.999 74 S CB 0.630 63.773 63.200 -0.095 0.000 0.973 74 S HN -0.024 8.266 8.310 -0.034 0.000 0.544 75 P HA -0.227 nan 4.420 nan 0.000 0.215 75 P C 1.340 178.369 177.300 -0.451 0.000 1.157 75 P CA 2.759 65.208 63.100 -1.086 0.000 0.868 75 P CB -0.450 30.728 31.700 -0.869 0.000 0.788 76 E N -4.278 115.752 120.200 -0.283 0.000 2.110 76 E HA -0.307 nan 4.350 nan 0.000 0.193 76 E C 2.341 178.875 176.600 -0.109 0.000 0.988 76 E CA 3.180 59.486 56.400 -0.156 0.000 0.804 76 E CB -1.312 28.323 29.700 -0.109 0.000 0.745 76 E HN 0.620 8.809 8.360 -0.286 0.000 0.458 77 D N 1.111 121.453 120.400 -0.098 0.000 2.144 77 D HA -0.105 nan 4.640 nan 0.000 0.200 77 D C 2.026 178.295 176.300 -0.051 0.000 0.978 77 D CA 2.598 56.575 54.000 -0.039 0.000 0.833 77 D CB -0.151 40.656 40.800 0.011 0.000 0.961 77 D HN -0.615 7.682 8.370 -0.121 0.000 0.470 78 c N 0.227 118.770 118.600 -0.094 0.000 2.446 78 c HA -0.192 nan 4.570 nan 0.000 0.277 78 c C 1.486 175.533 174.090 -0.072 0.000 1.275 78 c CA 2.805 59.093 56.329 -0.068 0.000 1.727 78 c CB -1.634 40.893 42.510 0.027 0.000 2.010 78 c HN -0.107 8.036 8.230 -0.145 0.000 0.486 79 A N -1.095 121.674 122.820 -0.086 0.000 1.969 79 A HA -0.251 nan 4.320 nan 0.000 0.218 79 A C 2.153 179.709 177.584 -0.046 0.000 1.169 79 A CA 2.909 54.905 52.037 -0.069 0.000 0.635 79 A CB -0.804 18.149 19.000 -0.078 0.000 0.810 79 A HN 0.283 8.286 8.150 -0.121 0.075 0.445 80 A N -0.085 122.712 122.820 -0.039 0.000 1.873 80 A HA -0.197 nan 4.320 nan 0.000 0.215 80 A C 1.522 179.104 177.584 -0.005 0.000 1.186 80 A CA 2.407 54.433 52.037 -0.017 0.000 0.616 80 A CB -0.405 18.590 19.000 -0.008 0.000 0.823 80 A HN -0.213 7.785 8.150 -0.049 0.122 0.442 81 R N -2.786 117.709 120.500 -0.007 0.000 2.369 81 R HA -0.159 nan 4.340 nan 0.000 0.200 81 R C -0.438 175.864 176.300 0.003 0.000 1.046 81 R CA -0.018 56.085 56.100 0.006 0.000 1.057 81 R CB -0.104 30.192 30.300 -0.006 0.000 0.888 81 R HN -0.284 7.976 8.270 -0.017 0.000 0.474 82 N N -3.548 115.147 118.700 -0.007 0.000 2.776 82 N HA -0.355 nan 4.740 nan 0.000 0.250 82 N C -0.821 174.672 175.510 -0.029 0.000 1.112 82 N CA 0.876 53.926 53.050 0.001 0.000 0.733 82 N CB -1.069 37.444 38.487 0.043 0.000 1.097 82 N HN -0.519 7.631 8.380 -0.015 0.221 0.558 83 c N -3.765 114.778 118.600 -0.095 0.000 2.451 83 c HA 0.530 nan 4.570 nan 0.000 0.391 83 c C 0.120 174.063 174.090 -0.245 0.000 1.286 83 c CA -0.357 55.858 56.329 -0.190 0.000 1.935 83 c CB 3.223 45.553 42.510 -0.301 0.000 2.188 83 c HN -0.446 7.707 8.230 -0.088 0.025 0.523 84 c N 0.553 118.855 118.600 -0.497 0.000 2.365 84 c HA 0.402 nan 4.570 nan 0.000 0.351 84 c C -1.640 172.045 174.090 -0.675 0.000 1.240 84 c CA -0.680 55.231 56.329 -0.698 0.000 2.062 84 c CB 0.270 41.980 42.510 -1.333 0.000 2.387 84 c HN 0.827 8.589 8.230 -0.600 0.108 0.537 85 F N 4.375 124.066 119.950 -0.431 0.000 2.529 85 F HA 0.499 nan 4.527 nan 0.000 0.320 85 F C -2.580 173.195 175.800 -0.042 0.000 1.118 85 F CA -0.987 56.897 58.000 -0.193 0.000 0.915 85 F CB 3.619 42.546 39.000 -0.122 0.000 1.161 85 F HN -0.252 8.218 8.300 -0.108 -0.235 0.445 86 S N 3.860 119.208 115.700 -0.587 0.000 2.652 86 S HA 0.258 nan 4.470 nan 0.000 0.273 86 S C -1.891 172.294 174.600 -0.692 0.000 1.172 86 S CA -0.300 57.684 58.200 -0.358 0.000 1.009 86 S CB 2.166 65.402 63.200 0.060 0.000 1.094 86 S HN 0.780 8.477 8.310 -0.828 0.117 0.471 87 D N 4.340 124.199 120.400 -0.901 0.000 2.643 87 D HA 0.103 nan 4.640 nan 0.000 0.244 87 D C 0.043 175.831 176.300 -0.853 0.000 1.257 87 D CA -0.545 52.547 54.000 -1.514 0.000 0.831 87 D CB -1.050 38.639 40.800 -1.851 0.000 1.043 87 D HN -0.032 7.974 8.370 -0.607 0.000 0.488 88 T N -4.590 109.712 114.554 -0.421 0.000 3.060 88 T HA 0.068 nan 4.350 nan 0.000 0.249 88 T C 0.063 174.701 174.700 -0.104 0.000 1.079 88 T CA 0.254 62.224 62.100 -0.217 0.000 1.013 88 T CB 0.366 69.153 68.868 -0.136 0.000 0.975 88 T HN 0.050 8.019 8.240 -0.353 0.059 0.518 89 I N 2.364 122.899 120.570 -0.059 0.000 2.474 89 I HA 0.523 nan 4.170 nan 0.000 0.294 89 I C -2.292 173.907 176.117 0.136 0.000 1.005 89 I CA -4.225 57.090 61.300 0.024 0.000 1.113 89 I CB 1.266 39.268 38.000 0.003 0.000 1.289 89 I HN -0.552 7.596 8.210 -0.103 0.000 0.436 90 P HA 0.085 nan 4.420 nan 0.000 0.274 90 P C -1.052 176.303 177.300 0.093 0.000 1.246 90 P CA -0.216 62.969 63.100 0.141 0.000 0.795 90 P CB 0.389 32.137 31.700 0.080 0.000 1.006 91 E N -5.020 115.213 120.200 0.054 0.000 3.449 91 E HA -0.379 nan 4.350 nan 0.000 0.289 91 E C -1.080 175.506 176.600 -0.023 0.000 0.870 91 E CA 0.871 57.267 56.400 -0.006 0.000 0.946 91 E CB -1.250 28.448 29.700 -0.003 0.000 1.476 91 E HN 0.509 8.907 8.360 0.064 0.000 0.466 92 V N -6.791 113.128 119.914 0.009 0.000 2.769 92 V HA 0.431 nan 4.120 nan 0.000 0.312 92 V C -2.601 173.485 176.094 -0.014 0.000 1.058 92 V CA -3.638 58.655 62.300 -0.012 0.000 0.952 92 V CB 0.888 32.701 31.823 -0.017 0.000 1.019 92 V HN -0.647 7.509 8.190 0.077 0.080 0.445 93 P HA 0.148 nan 4.420 nan 0.000 0.264 93 P C 0.124 177.522 177.300 0.164 0.000 1.193 93 P CA -0.052 63.036 63.100 -0.021 0.000 0.763 93 P CB 0.834 32.550 31.700 0.027 0.000 0.810 94 W N 2.136 123.379 121.300 -0.095 0.000 2.658 94 W HA 0.045 nan 4.660 nan 0.000 0.263 94 W C -0.277 176.078 176.519 -0.273 0.000 1.274 94 W CA -0.450 56.727 57.345 -0.280 0.000 1.343 94 W CB 0.090 29.267 29.460 -0.473 0.000 1.106 94 W HN 0.077 8.193 8.180 -0.108 0.000 0.615 95 c N -0.833 117.847 118.600 0.134 0.000 2.301 95 c HA 0.759 nan 4.570 nan 0.000 0.323 95 c C -1.855 172.235 174.090 -0.000 0.000 1.265 95 c CA -1.861 54.485 56.329 0.029 0.000 1.503 95 c CB -0.523 41.996 42.510 0.015 0.000 2.195 95 c HN -0.442 7.827 8.230 0.108 0.026 0.477 96 F N 4.056 123.924 119.950 -0.137 0.000 2.613 96 F HA 0.834 nan 4.527 nan 0.000 0.310 96 F C -2.482 173.208 175.800 -0.184 0.000 1.085 96 F CA -3.334 54.557 58.000 -0.180 0.000 0.945 96 F CB 2.470 41.442 39.000 -0.047 0.000 1.298 96 F HN 0.958 8.745 8.300 -0.671 0.110 0.455 97 F N 1.524 121.597 119.950 0.206 0.000 2.529 97 F HA 0.121 nan 4.527 nan 0.000 0.365 97 F C -1.436 174.457 175.800 0.155 0.000 1.102 97 F CA -0.246 57.823 58.000 0.114 0.000 1.271 97 F CB -0.622 38.440 39.000 0.103 0.000 1.120 97 F HN -0.146 8.234 8.300 0.134 0.000 0.579 98 P HA 0.210 nan 4.420 nan 0.000 0.279 98 P C -1.795 175.617 177.300 0.187 0.000 1.276 98 P CA -0.940 62.274 63.100 0.190 0.000 0.801 98 P CB 1.170 32.924 31.700 0.090 0.000 1.127 99 M N -1.042 118.642 119.600 0.141 0.000 2.204 99 M HA 0.293 nan 4.480 nan 0.000 0.293 99 M C -0.406 175.934 176.300 0.067 0.000 0.994 99 M CA -0.838 54.521 55.300 0.099 0.000 0.925 99 M CB 3.885 36.541 32.600 0.093 0.000 1.577 99 M HN 0.542 8.789 8.290 0.136 0.124 0.439 100 S N 2.608 118.337 115.700 0.050 0.000 2.563 100 S HA -0.070 nan 4.470 nan 0.000 0.284 100 S C 0.841 175.459 174.600 0.029 0.000 1.331 100 S CA -0.114 58.107 58.200 0.035 0.000 1.047 100 S CB 0.552 63.767 63.200 0.026 0.000 0.859 100 S HN 0.274 8.612 8.310 0.047 0.000 0.514 101 V N -3.162 116.765 119.914 0.022 0.000 3.592 101 V HA 0.004 nan 4.120 nan 0.000 0.272 101 V C 1.125 177.225 176.094 0.010 0.000 1.228 101 V CA 0.999 63.306 62.300 0.012 0.000 1.173 101 V CB -0.955 30.870 31.823 0.003 0.000 0.873 101 V HN 0.562 8.765 8.190 0.021 0.000 0.476 102 E N 0.889 121.099 120.200 0.016 0.000 2.160 102 E HA -0.286 nan 4.350 nan 0.000 0.195 102 E C 1.106 177.725 176.600 0.032 0.000 0.991 102 E CA 3.010 59.422 56.400 0.018 0.000 0.810 102 E CB -0.791 28.918 29.700 0.015 0.000 0.742 102 E HN 0.545 8.850 8.360 0.017 0.065 0.466 103 D N -4.465 115.959 120.400 0.040 0.000 2.269 103 D HA -0.073 nan 4.640 nan 0.000 0.208 103 D C -0.023 176.358 176.300 0.135 0.000 0.963 103 D CA 0.272 54.318 54.000 0.075 0.000 0.864 103 D CB 0.159 40.994 40.800 0.059 0.000 0.936 103 D HN 0.207 8.569 8.370 0.030 0.026 0.505 104 c N 0.845 119.470 118.600 0.041 0.000 2.653 104 c HA 0.013 nan 4.570 nan 0.000 0.421 104 c C -0.418 173.642 174.090 -0.051 0.000 1.334 104 c CA 0.347 56.639 56.329 -0.062 0.000 1.885 104 c CB -1.411 41.029 42.510 -0.115 0.000 2.645 104 c HN -0.207 7.882 8.230 0.018 0.152 0.601 105 H N 2.309 121.270 119.070 -0.181 0.000 2.967 105 H HA 0.123 nan 4.556 nan 0.000 0.318 105 H C -2.801 172.375 175.328 -0.254 0.000 1.375 105 H CA -1.276 54.653 56.048 -0.198 0.000 1.132 105 H CB 0.830 30.559 29.762 -0.055 0.000 1.848 105 H HN -0.119 7.763 8.280 -0.664 0.000 0.524 106 Y N 0.000 120.379 120.300 0.132 0.000 2.660 106 Y HA 0.000 nan 4.550 nan 0.000 0.201 106 Y CA 0.000 58.187 58.100 0.145 0.000 1.940 106 Y CB 0.000 38.542 38.460 0.138 0.000 1.050 106 Y HN 0.000 8.419 8.280 0.231 0.000 0.758