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 2py8_1_D DATA FIRST_RESID 2 DATA SEQUENCE QTKHIAQATV KVLQSYLTYQ AVLRIQSELG ETNPPQAIWL NQYLASHSIQ DATA SEQUENCE NGETFLTELL DENKELVLRI LAVREDIAES VLDFLPGMTR NSLAESNIAH DATA SEQUENCE RRH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.044 176.000 0.073 0.000 1.003 2 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 2 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 3 T N 2.246 116.819 114.554 0.032 0.000 2.777 3 T HA -0.028 4.322 4.350 0.000 0.000 0.266 3 T C 1.618 176.314 174.700 -0.006 0.000 1.040 3 T CA 1.769 63.877 62.100 0.013 0.000 1.141 3 T CB -0.039 68.829 68.868 -0.000 0.000 0.868 3 T HN 0.315 nan 8.240 nan 0.000 0.444 4 K N 0.154 120.522 120.400 -0.053 0.000 2.044 4 K HA -0.200 4.120 4.320 0.000 0.000 0.210 4 K C 2.078 178.598 176.600 -0.133 0.000 1.049 4 K CA 1.743 57.952 56.287 -0.130 0.000 0.927 4 K CB -0.189 32.166 32.500 -0.242 0.000 0.713 4 K HN 0.523 nan 8.250 nan 0.000 0.443 5 H N -0.239 118.833 119.070 0.004 0.000 2.428 5 H HA -0.079 4.477 4.556 0.000 0.000 0.296 5 H C 1.924 177.254 175.328 0.004 0.000 1.062 5 H CA 1.454 57.505 56.048 0.004 0.000 1.350 5 H CB 0.004 29.768 29.762 0.003 0.000 1.403 5 H HN 0.363 nan 8.280 nan 0.000 0.533 6 I N -0.990 119.645 120.570 0.108 0.000 2.761 6 I HA 0.085 4.255 4.170 0.000 0.000 0.261 6 I C 2.176 178.315 176.117 0.036 0.000 1.198 6 I CA 1.125 62.461 61.300 0.060 0.000 1.482 6 I CB -0.199 37.826 38.000 0.042 0.000 1.100 6 I HN 0.109 nan 8.210 nan 0.000 0.445 7 A N 0.534 123.367 122.820 0.023 0.000 1.872 7 A HA -0.139 4.181 4.320 0.000 0.000 0.214 7 A C 2.326 179.919 177.584 0.014 0.000 1.187 7 A CA 1.601 53.644 52.037 0.010 0.000 0.614 7 A CB -0.787 18.210 19.000 -0.005 0.000 0.826 7 A HN 0.602 nan 8.150 nan 0.000 0.442 8 Q N -0.587 119.222 119.800 0.014 0.000 2.124 8 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 8 Q C 2.353 178.377 176.000 0.041 0.000 0.977 8 Q CA 1.353 57.170 55.803 0.025 0.000 0.850 8 Q CB -0.351 28.404 28.738 0.027 0.000 0.901 8 Q HN 0.692 nan 8.270 nan 0.000 0.429 9 A N 0.215 123.065 122.820 0.049 0.000 1.897 9 A HA -0.135 4.185 4.320 0.000 0.000 0.215 9 A C 2.208 179.811 177.584 0.031 0.000 1.181 9 A CA 1.636 53.699 52.037 0.043 0.000 0.620 9 A CB -0.678 18.349 19.000 0.045 0.000 0.821 9 A HN 0.278 nan 8.150 nan 0.000 0.443 10 T N -0.229 114.341 114.554 0.026 0.000 2.746 10 T HA -0.111 4.239 4.350 0.000 0.000 0.267 10 T C 1.895 176.611 174.700 0.025 0.000 1.039 10 T CA 1.536 63.647 62.100 0.018 0.000 1.142 10 T CB -0.411 68.465 68.868 0.013 0.000 0.866 10 T HN 0.142 nan 8.240 nan 0.000 0.444 11 V N 1.547 121.478 119.914 0.029 0.000 2.287 11 V HA -0.239 3.881 4.120 0.000 0.000 0.248 11 V C 2.454 178.575 176.094 0.045 0.000 1.053 11 V CA 1.725 64.046 62.300 0.036 0.000 1.027 11 V CB -0.526 31.315 31.823 0.031 0.000 0.646 11 V HN 0.479 nan 8.190 nan 0.000 0.447 12 K N -0.358 120.068 120.400 0.043 0.000 2.044 12 K HA -0.186 4.134 4.320 0.000 0.000 0.210 12 K C 2.036 178.669 176.600 0.055 0.000 1.049 12 K CA 1.719 58.035 56.287 0.049 0.000 0.927 12 K CB -0.535 31.992 32.500 0.044 0.000 0.713 12 K HN 0.328 nan 8.250 nan 0.000 0.443 13 V N 1.701 121.643 119.914 0.046 0.000 2.343 13 V HA -0.225 3.895 4.120 0.000 0.000 0.247 13 V C 2.183 178.323 176.094 0.077 0.000 1.051 13 V CA 1.451 63.780 62.300 0.048 0.000 1.036 13 V CB -0.330 31.505 31.823 0.019 0.000 0.654 13 V HN 0.333 nan 8.190 nan 0.000 0.451 14 L N -0.457 120.807 121.223 0.069 0.000 2.056 14 L HA -0.239 4.101 4.340 0.000 0.000 0.207 14 L C 2.653 179.607 176.870 0.140 0.000 1.078 14 L CA 1.958 56.858 54.840 0.099 0.000 0.749 14 L CB -0.257 41.843 42.059 0.069 0.000 0.901 14 L HN 0.416 nan 8.230 nan 0.000 0.433 15 Q N -0.883 118.978 119.800 0.102 0.000 2.124 15 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 15 Q C 2.143 178.205 176.000 0.104 0.000 0.977 15 Q CA 2.009 57.870 55.803 0.095 0.000 0.850 15 Q CB 0.114 28.897 28.738 0.074 0.000 0.901 15 Q HN 0.445 nan 8.270 nan 0.000 0.429 16 S N -0.355 115.409 115.700 0.106 0.000 2.382 16 S HA -0.162 4.308 4.470 0.000 0.000 0.228 16 S C 1.466 176.137 174.600 0.118 0.000 1.027 16 S CA 1.083 59.341 58.200 0.096 0.000 0.991 16 S CB -0.434 62.812 63.200 0.077 0.000 0.823 16 S HN 0.511 nan 8.310 nan 0.000 0.469 17 Y N 2.066 122.389 120.300 0.038 0.000 2.200 17 Y HA 0.005 4.555 4.550 0.000 0.000 0.290 17 Y C 1.832 177.796 175.900 0.107 0.000 1.137 17 Y CA 1.118 59.258 58.100 0.066 0.000 1.163 17 Y CB -0.329 38.157 38.460 0.045 0.000 0.988 17 Y HN 0.142 nan 8.280 nan 0.000 0.518 18 L N -0.427 120.866 121.223 0.118 0.000 2.201 18 L HA -0.184 4.156 4.340 0.000 0.000 0.212 18 L C 2.548 179.409 176.870 -0.016 0.000 1.105 18 L CA 1.642 56.503 54.840 0.034 0.000 0.775 18 L CB -0.917 41.193 42.059 0.086 0.000 0.913 18 L HN 0.389 nan 8.230 nan 0.000 0.440 19 T N -3.021 111.542 114.554 0.015 0.000 2.732 19 T HA -0.304 4.046 4.350 0.000 0.000 0.261 19 T C 1.876 176.552 174.700 -0.040 0.000 1.040 19 T CA 1.209 63.318 62.100 0.015 0.000 1.145 19 T CB -0.852 68.052 68.868 0.060 0.000 0.866 19 T HN 0.383 nan 8.240 nan 0.000 0.427 20 Y N 2.114 122.285 120.300 -0.214 0.000 2.102 20 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 20 Y C 2.850 178.599 175.900 -0.252 0.000 1.178 20 Y CA 2.015 59.948 58.100 -0.278 0.000 1.146 20 Y CB -0.320 37.944 38.460 -0.328 0.000 0.968 20 Y HN 0.151 nan 8.280 nan 0.000 0.504 21 Q N 0.243 119.829 119.800 -0.355 0.000 2.050 21 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 21 Q C 2.639 178.492 176.000 -0.245 0.000 0.980 21 Q CA 1.427 57.007 55.803 -0.372 0.000 0.840 21 Q CB -0.888 27.692 28.738 -0.262 0.000 0.898 21 Q HN 0.665 nan 8.270 nan 0.000 0.424 22 A N 0.538 123.271 122.820 -0.144 0.000 1.892 22 A HA -0.182 4.138 4.320 0.000 0.000 0.218 22 A C 2.473 180.007 177.584 -0.082 0.000 1.188 22 A CA 1.974 53.964 52.037 -0.078 0.000 0.631 22 A CB -0.905 18.083 19.000 -0.020 0.000 0.822 22 A HN 0.222 nan 8.150 nan 0.000 0.447 23 V N -0.049 119.805 119.914 -0.100 0.000 2.295 23 V HA -0.267 3.853 4.120 0.000 0.000 0.246 23 V C 2.580 178.590 176.094 -0.140 0.000 1.049 23 V CA 1.987 64.246 62.300 -0.069 0.000 1.024 23 V CB -0.748 31.046 31.823 -0.048 0.000 0.648 23 V HN 0.578 nan 8.190 nan 0.000 0.447 24 L N -0.341 120.700 121.223 -0.303 0.000 2.042 24 L HA -0.237 4.103 4.340 0.000 0.000 0.210 24 L C 2.771 179.539 176.870 -0.169 0.000 1.076 24 L CA 2.121 56.779 54.840 -0.302 0.000 0.749 24 L CB -0.549 41.213 42.059 -0.495 0.000 0.893 24 L HN 0.316 nan 8.230 nan 0.000 0.432 25 R N 0.601 121.013 120.500 -0.148 0.000 2.075 25 R HA -0.146 4.194 4.340 0.000 0.000 0.232 25 R C 2.262 178.529 176.300 -0.055 0.000 1.126 25 R CA 1.331 57.377 56.100 -0.088 0.000 0.963 25 R CB -0.206 30.049 30.300 -0.076 0.000 0.858 25 R HN 0.305 nan 8.270 nan 0.000 0.435 26 I N 0.945 121.489 120.570 -0.044 0.000 2.361 26 I HA -0.279 3.892 4.170 0.000 0.000 0.251 26 I C 2.256 178.372 176.117 -0.003 0.000 1.133 26 I CA 1.348 62.640 61.300 -0.013 0.000 1.413 26 I CB -0.171 37.834 38.000 0.008 0.000 1.073 26 I HN 0.366 nan 8.210 nan 0.000 0.424 27 Q N -0.041 119.753 119.800 -0.011 0.000 2.079 27 Q HA -0.142 4.199 4.340 0.000 0.000 0.200 27 Q C 2.399 178.395 176.000 -0.006 0.000 0.974 27 Q CA 1.649 57.454 55.803 0.003 0.000 0.840 27 Q CB -0.084 28.650 28.738 -0.006 0.000 0.898 27 Q HN 0.390 nan 8.270 nan 0.000 0.430 28 S N 1.307 116.993 115.700 -0.025 0.000 2.400 28 S HA -0.172 4.298 4.470 0.000 0.000 0.232 28 S C 1.683 176.274 174.600 -0.013 0.000 1.025 28 S CA 1.601 59.787 58.200 -0.022 0.000 0.993 28 S CB -0.174 63.005 63.200 -0.034 0.000 0.808 28 S HN 0.526 nan 8.310 nan 0.000 0.478 29 E N 0.418 120.610 120.200 -0.013 0.000 2.452 29 E HA 0.160 4.510 4.350 0.000 0.000 0.197 29 E C 1.625 178.223 176.600 -0.003 0.000 1.022 29 E CA 0.061 56.456 56.400 -0.009 0.000 0.890 29 E CB -0.229 29.463 29.700 -0.012 0.000 0.918 29 E HN 0.392 nan 8.360 nan 0.000 0.496 30 L N 1.127 122.352 121.223 0.003 0.000 2.341 30 L HA 0.106 4.446 4.340 0.000 0.000 0.214 30 L C 2.443 179.321 176.870 0.014 0.000 1.115 30 L CA 0.832 55.678 54.840 0.011 0.000 0.820 30 L CB -0.197 41.877 42.059 0.026 0.000 0.944 30 L HN 0.291 nan 8.230 nan 0.000 0.452 31 G N -0.338 108.469 108.800 0.011 0.000 2.448 31 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 31 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 31 G C 1.429 176.333 174.900 0.007 0.000 1.127 31 G CA 0.476 45.583 45.100 0.012 0.000 0.766 31 G HN 0.402 nan 8.290 nan 0.000 0.552 32 E N -0.228 119.974 120.200 0.003 0.000 2.099 32 E HA -0.049 4.302 4.350 0.000 0.000 0.191 32 E C 2.917 179.517 176.600 -0.000 0.000 0.962 32 E CA 1.243 57.644 56.400 0.000 0.000 0.826 32 E CB -0.104 29.594 29.700 -0.002 0.000 0.788 32 E HN 0.526 nan 8.360 nan 0.000 0.461 33 T N -0.442 114.111 114.554 -0.002 0.000 2.770 33 T HA -0.075 4.275 4.350 0.000 0.000 0.258 33 T C 1.111 175.808 174.700 -0.005 0.000 1.039 33 T CA 0.914 63.011 62.100 -0.005 0.000 1.143 33 T CB -0.018 68.845 68.868 -0.008 0.000 0.866 33 T HN -0.117 nan 8.240 nan 0.000 0.428 34 N N 1.620 120.319 118.700 -0.001 0.000 2.707 34 N HA 0.401 5.141 4.740 0.000 0.000 0.249 34 N C -2.634 172.883 175.510 0.012 0.000 1.299 34 N CA -2.195 50.854 53.050 -0.001 0.000 0.769 34 N CB 1.703 40.182 38.487 -0.014 0.000 1.236 34 N HN -0.041 nan 8.380 nan 0.000 0.524 35 P HA -0.056 nan 4.420 nan 0.000 0.216 35 P C -1.421 175.906 177.300 0.046 0.000 1.153 35 P CA 1.146 64.263 63.100 0.029 0.000 0.858 35 P CB -0.390 31.324 31.700 0.023 0.000 0.789 36 P HA -0.201 nan 4.420 nan 0.000 0.218 36 P C 1.766 179.123 177.300 0.095 0.000 1.154 36 P CA 1.680 64.813 63.100 0.055 0.000 0.872 36 P CB -0.517 31.195 31.700 0.021 0.000 0.790 37 Q N -1.587 118.252 119.800 0.064 0.000 2.245 37 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 37 Q C 2.150 178.249 176.000 0.165 0.000 0.955 37 Q CA 1.207 57.069 55.803 0.098 0.000 0.870 37 Q CB -0.657 28.081 28.738 0.001 0.000 0.945 37 Q HN 0.182 nan 8.270 nan 0.000 0.461 38 A N 0.902 123.786 122.820 0.108 0.000 1.933 38 A HA -0.130 4.190 4.320 0.000 0.000 0.218 38 A C 2.027 179.680 177.584 0.115 0.000 1.175 38 A CA 0.918 53.013 52.037 0.096 0.000 0.628 38 A CB -0.503 18.531 19.000 0.056 0.000 0.814 38 A HN 0.354 nan 8.150 nan 0.000 0.444 39 I N -2.356 118.289 120.570 0.124 0.000 2.406 39 I HA -0.154 4.016 4.170 0.000 0.000 0.249 39 I C 2.243 178.452 176.117 0.154 0.000 1.122 39 I CA 1.119 62.487 61.300 0.114 0.000 1.431 39 I CB -0.100 37.957 38.000 0.095 0.000 1.087 39 I HN 0.694 nan 8.210 nan 0.000 0.424 40 W N 0.941 122.260 121.300 0.031 0.000 2.358 40 W HA -0.262 4.398 4.660 0.000 0.000 0.303 40 W C 2.154 178.714 176.519 0.068 0.000 1.208 40 W CA 1.352 58.720 57.345 0.039 0.000 1.274 40 W CB -0.213 29.252 29.460 0.008 0.000 1.138 40 W HN 0.156 nan 8.180 nan 0.000 0.515 41 L N 1.553 123.000 121.223 0.374 0.000 2.141 41 L HA -0.179 4.161 4.340 0.000 0.000 0.209 41 L C 2.076 178.993 176.870 0.079 0.000 1.094 41 L CA 2.283 57.260 54.840 0.227 0.000 0.763 41 L CB -1.438 40.795 42.059 0.289 0.000 0.908 41 L HN 0.208 nan 8.230 nan 0.000 0.437 42 N N -0.909 117.829 118.700 0.064 0.000 2.142 42 N HA -0.223 4.517 4.740 0.000 0.000 0.186 42 N C 1.772 177.277 175.510 -0.009 0.000 1.023 42 N CA 1.465 54.537 53.050 0.036 0.000 0.852 42 N CB 0.045 38.555 38.487 0.038 0.000 0.998 42 N HN 0.586 nan 8.380 nan 0.000 0.424 43 Q N -0.668 119.089 119.800 -0.072 0.000 2.124 43 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 43 Q C 1.752 177.662 176.000 -0.149 0.000 0.977 43 Q CA 1.393 57.125 55.803 -0.117 0.000 0.850 43 Q CB -0.215 28.426 28.738 -0.163 0.000 0.901 43 Q HN 0.501 nan 8.270 nan 0.000 0.429 44 Y N 1.006 121.041 120.300 -0.442 0.000 2.181 44 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 44 Y C 1.877 177.760 175.900 -0.029 0.000 1.146 44 Y CA 1.244 59.086 58.100 -0.429 0.000 1.164 44 Y CB -0.017 37.963 38.460 -0.799 0.000 0.982 44 Y HN 0.043 nan 8.280 nan 0.000 0.515 45 L N -0.520 120.766 121.223 0.105 0.000 2.127 45 L HA -0.275 4.065 4.340 0.000 0.000 0.211 45 L C 2.671 179.560 176.870 0.032 0.000 1.089 45 L CA 1.052 55.961 54.840 0.116 0.000 0.757 45 L CB -0.789 41.337 42.059 0.110 0.000 0.899 45 L HN 0.399 nan 8.230 nan 0.000 0.434 46 A N -0.296 122.524 122.820 -0.000 0.000 1.898 46 A HA -0.182 4.138 4.320 0.000 0.000 0.216 46 A C 2.323 179.883 177.584 -0.040 0.000 1.181 46 A CA 1.983 54.009 52.037 -0.017 0.000 0.620 46 A CB -0.378 18.609 19.000 -0.022 0.000 0.819 46 A HN 0.520 nan 8.150 nan 0.000 0.442 47 S N -1.896 113.775 115.700 -0.049 0.000 2.539 47 S HA 0.247 4.717 4.470 0.000 0.000 0.221 47 S C -0.055 174.361 174.600 -0.308 0.000 0.987 47 S CA -0.400 57.723 58.200 -0.130 0.000 0.929 47 S CB -0.205 62.926 63.200 -0.114 0.000 0.832 47 S HN 0.522 nan 8.310 nan 0.000 0.492 48 H N 1.422 120.333 119.070 -0.265 0.000 2.727 48 H HA 0.586 5.142 4.556 0.000 0.000 0.330 48 H C -0.603 174.718 175.328 -0.012 0.000 0.986 48 H CA -0.642 55.262 56.048 -0.240 0.000 1.251 48 H CB 1.562 30.913 29.762 -0.685 0.000 1.493 48 H HN 0.164 nan 8.280 nan 0.000 0.515 49 S N 2.806 118.554 115.700 0.079 0.000 2.525 49 S HA 0.051 4.521 4.470 0.000 0.000 0.285 49 S C 1.097 175.776 174.600 0.133 0.000 1.283 49 S CA -0.299 57.937 58.200 0.061 0.000 1.072 49 S CB 0.088 63.301 63.200 0.021 0.000 0.867 49 S HN 0.728 nan 8.310 nan 0.000 0.492 50 I N 4.538 125.068 120.570 -0.068 0.000 3.976 50 I HA 0.117 4.287 4.170 0.000 0.000 0.337 50 I C 1.496 177.536 176.117 -0.127 0.000 1.359 50 I CA -0.064 61.074 61.300 -0.271 0.000 1.098 50 I CB -0.040 37.590 38.000 -0.617 0.000 1.027 50 I HN 0.645 nan 8.210 nan 0.000 0.394 51 Q N 0.766 120.527 119.800 -0.066 0.000 2.291 51 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 51 Q C 0.583 176.586 176.000 0.005 0.000 0.970 51 Q CA 0.775 56.551 55.803 -0.046 0.000 0.876 51 Q CB -0.397 28.316 28.738 -0.043 0.000 0.935 51 Q HN 0.352 nan 8.270 nan 0.000 0.455 52 N N 0.106 118.831 118.700 0.042 0.000 2.476 52 N HA 0.153 4.893 4.740 0.000 0.000 0.257 52 N C 0.690 176.269 175.510 0.116 0.000 0.970 52 N CA 0.052 53.145 53.050 0.072 0.000 0.938 52 N CB 1.312 39.844 38.487 0.076 0.000 1.144 52 N HN 0.036 nan 8.380 nan 0.000 0.500 53 G N 2.581 111.442 108.800 0.102 0.000 2.442 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 53 G C 1.073 176.086 174.900 0.188 0.000 1.141 53 G CA 0.664 45.844 45.100 0.134 0.000 0.763 53 G HN 0.570 nan 8.290 nan 0.000 0.554 54 E N 0.212 120.499 120.200 0.144 0.000 2.051 54 E HA -0.046 4.304 4.350 0.000 0.000 0.189 54 E C 2.688 179.373 176.600 0.141 0.000 0.979 54 E CA 1.009 57.486 56.400 0.128 0.000 0.803 54 E CB -0.888 28.866 29.700 0.090 0.000 0.761 54 E HN 0.251 nan 8.360 nan 0.000 0.451 55 T N 1.336 115.977 114.554 0.144 0.000 2.833 55 T HA -0.111 4.239 4.350 0.000 0.000 0.269 55 T C 1.523 176.338 174.700 0.192 0.000 1.054 55 T CA 0.820 63.004 62.100 0.139 0.000 1.135 55 T CB -0.344 68.594 68.868 0.117 0.000 0.869 55 T HN 0.146 nan 8.240 nan 0.000 0.466 56 F N 1.350 121.362 119.950 0.103 0.000 2.075 56 F HA -0.041 4.486 4.527 0.000 0.000 0.297 56 F C 1.851 177.750 175.800 0.166 0.000 1.113 56 F CA 1.336 59.425 58.000 0.149 0.000 1.218 56 F CB -0.215 38.869 39.000 0.139 0.000 0.984 56 F HN 0.053 nan 8.300 nan 0.000 0.472 57 L N -0.552 120.780 121.223 0.182 0.000 2.141 57 L HA -0.176 4.164 4.340 0.000 0.000 0.209 57 L C 2.285 179.156 176.870 0.002 0.000 1.094 57 L CA 1.496 56.368 54.840 0.054 0.000 0.763 57 L CB -1.105 41.038 42.059 0.141 0.000 0.908 57 L HN 0.150 nan 8.230 nan 0.000 0.437 58 T N -0.953 113.627 114.554 0.042 0.000 2.746 58 T HA -0.234 4.116 4.350 0.000 0.000 0.267 58 T C 1.794 176.504 174.700 0.017 0.000 1.039 58 T CA 1.530 63.650 62.100 0.032 0.000 1.142 58 T CB -0.069 68.829 68.868 0.050 0.000 0.866 58 T HN 0.362 nan 8.240 nan 0.000 0.444 59 E N 0.340 120.555 120.200 0.024 0.000 2.158 59 E HA 0.063 4.413 4.350 0.000 0.000 0.191 59 E C 2.124 178.733 176.600 0.015 0.000 0.982 59 E CA 0.225 56.657 56.400 0.052 0.000 0.823 59 E CB -0.123 29.651 29.700 0.123 0.000 0.766 59 E HN 0.383 nan 8.360 nan 0.000 0.468 60 L N 0.928 122.085 121.223 -0.111 0.000 2.093 60 L HA -0.137 4.204 4.340 0.000 0.000 0.208 60 L C 1.829 178.598 176.870 -0.169 0.000 1.085 60 L CA 0.747 55.425 54.840 -0.269 0.000 0.755 60 L CB -0.186 41.587 42.059 -0.477 0.000 0.904 60 L HN 0.302 nan 8.230 nan 0.000 0.435 61 L N -3.299 117.865 121.223 -0.100 0.000 2.749 61 L HA 0.003 4.343 4.340 0.000 0.000 0.245 61 L C 0.891 177.732 176.870 -0.047 0.000 1.156 61 L CA 1.100 55.899 54.840 -0.069 0.000 0.890 61 L CB -1.023 41.011 42.059 -0.041 0.000 1.036 61 L HN 0.072 nan 8.230 nan 0.000 0.441 62 D N -0.390 119.989 120.400 -0.036 0.000 2.324 62 D HA -0.044 4.596 4.640 0.000 0.000 0.212 62 D C 1.965 178.254 176.300 -0.019 0.000 0.984 62 D CA 0.810 54.803 54.000 -0.012 0.000 0.885 62 D CB 0.367 41.179 40.800 0.021 0.000 0.996 62 D HN 0.587 nan 8.370 nan 0.000 0.505 63 E N -0.522 119.658 120.200 -0.033 0.000 2.132 63 E HA 0.068 4.418 4.350 0.000 0.000 0.193 63 E C 0.007 176.525 176.600 -0.137 0.000 0.951 63 E CA 0.155 56.537 56.400 -0.029 0.000 0.843 63 E CB 0.577 30.328 29.700 0.084 0.000 0.807 63 E HN -0.078 nan 8.360 nan 0.000 0.467 64 N N 0.186 118.780 118.700 -0.176 0.000 2.519 64 N HA 0.119 4.859 4.740 0.000 0.000 0.286 64 N C -0.600 174.815 175.510 -0.158 0.000 1.079 64 N CA -0.064 52.845 53.050 -0.235 0.000 0.878 64 N CB 1.257 39.515 38.487 -0.381 0.000 1.375 64 N HN -0.060 nan 8.380 nan 0.000 0.514 65 K N 1.052 121.378 120.400 -0.124 0.000 2.356 65 K HA 0.052 4.372 4.320 0.000 0.000 0.195 65 K C 1.013 177.570 176.600 -0.072 0.000 1.037 65 K CA 0.547 56.783 56.287 -0.085 0.000 1.014 65 K CB 0.628 33.089 32.500 -0.066 0.000 0.815 65 K HN 0.546 nan 8.250 nan 0.000 0.507 66 E N 1.058 121.206 120.200 -0.086 0.000 2.318 66 E HA -0.050 4.300 4.350 0.000 0.000 0.193 66 E C 1.893 178.460 176.600 -0.054 0.000 0.998 66 E CA 0.378 56.739 56.400 -0.066 0.000 0.859 66 E CB -0.203 29.454 29.700 -0.072 0.000 0.812 66 E HN 0.238 nan 8.360 nan 0.000 0.492 67 L N 1.067 122.249 121.223 -0.067 0.000 2.056 67 L HA -0.112 4.228 4.340 0.000 0.000 0.207 67 L C 2.577 179.445 176.870 -0.003 0.000 1.078 67 L CA 0.713 55.535 54.840 -0.029 0.000 0.749 67 L CB -0.346 41.701 42.059 -0.021 0.000 0.901 67 L HN -0.037 nan 8.230 nan 0.000 0.433 68 V N -0.068 119.831 119.914 -0.025 0.000 2.392 68 V HA -0.308 3.812 4.120 0.000 0.000 0.249 68 V C 2.366 178.466 176.094 0.010 0.000 1.059 68 V CA 1.668 63.966 62.300 -0.003 0.000 1.051 68 V CB -0.438 31.368 31.823 -0.028 0.000 0.658 68 V HN 0.319 nan 8.190 nan 0.000 0.455 69 L N -0.249 120.971 121.223 -0.005 0.000 2.109 69 L HA -0.054 4.286 4.340 0.000 0.000 0.207 69 L C 2.564 179.437 176.870 0.005 0.000 1.086 69 L CA 1.787 56.626 54.840 -0.002 0.000 0.760 69 L CB -0.618 41.433 42.059 -0.013 0.000 0.910 69 L HN 0.156 nan 8.230 nan 0.000 0.437 70 R N -0.713 119.789 120.500 0.003 0.000 2.075 70 R HA -0.075 4.265 4.340 0.000 0.000 0.232 70 R C 2.283 178.594 176.300 0.019 0.000 1.126 70 R CA 1.690 57.794 56.100 0.007 0.000 0.963 70 R CB -0.453 29.848 30.300 0.002 0.000 0.858 70 R HN 0.366 nan 8.270 nan 0.000 0.435 71 I N 1.087 121.679 120.570 0.036 0.000 2.163 71 I HA -0.341 3.830 4.170 0.000 0.000 0.243 71 I C 2.238 178.383 176.117 0.045 0.000 1.085 71 I CA 1.455 62.787 61.300 0.054 0.000 1.347 71 I CB -0.293 37.769 38.000 0.104 0.000 1.044 71 I HN 0.139 nan 8.210 nan 0.000 0.408 72 L N 0.355 121.604 121.223 0.043 0.000 1.989 72 L HA -0.233 4.107 4.340 0.000 0.000 0.211 72 L C 2.811 179.697 176.870 0.027 0.000 1.071 72 L CA 1.627 56.489 54.840 0.038 0.000 0.749 72 L CB -0.797 41.281 42.059 0.032 0.000 0.890 72 L HN 0.246 nan 8.230 nan 0.000 0.431 73 A N -0.730 122.102 122.820 0.019 0.000 1.972 73 A HA -0.112 4.208 4.320 0.000 0.000 0.219 73 A C 2.280 179.871 177.584 0.012 0.000 1.169 73 A CA 1.658 53.703 52.037 0.013 0.000 0.635 73 A CB -0.662 18.343 19.000 0.008 0.000 0.810 73 A HN 0.229 nan 8.150 nan 0.000 0.446 74 V N -0.357 119.564 119.914 0.011 0.000 2.591 74 V HA -0.131 3.989 4.120 0.000 0.000 0.249 74 V C 2.539 178.636 176.094 0.005 0.000 1.053 74 V CA 1.812 64.114 62.300 0.004 0.000 1.068 74 V CB -0.716 31.106 31.823 -0.002 0.000 0.689 74 V HN 0.666 nan 8.190 nan 0.000 0.462 75 R N 0.199 120.707 120.500 0.014 0.000 2.092 75 R HA -0.151 4.189 4.340 0.000 0.000 0.231 75 R C 2.269 178.583 176.300 0.024 0.000 1.119 75 R CA 1.426 57.537 56.100 0.018 0.000 0.970 75 R CB -0.097 30.222 30.300 0.032 0.000 0.864 75 R HN 0.470 nan 8.270 nan 0.000 0.440 76 E N 0.811 121.026 120.200 0.025 0.000 2.058 76 E HA -0.228 4.122 4.350 0.000 0.000 0.194 76 E C 1.613 178.228 176.600 0.025 0.000 0.997 76 E CA 1.193 57.609 56.400 0.027 0.000 0.801 76 E CB -0.361 29.353 29.700 0.024 0.000 0.746 76 E HN 0.444 nan 8.360 nan 0.000 0.450 77 D N 0.705 121.116 120.400 0.018 0.000 2.117 77 D HA -0.118 4.523 4.640 0.000 0.000 0.197 77 D C 2.143 178.452 176.300 0.015 0.000 0.987 77 D CA 0.694 54.702 54.000 0.014 0.000 0.829 77 D CB -0.056 40.748 40.800 0.006 0.000 0.961 77 D HN 0.152 nan 8.370 nan 0.000 0.460 78 I N 0.871 121.447 120.570 0.012 0.000 2.202 78 I HA -0.242 3.928 4.170 0.000 0.000 0.242 78 I C 2.641 178.778 176.117 0.033 0.000 1.091 78 I CA 1.005 62.312 61.300 0.013 0.000 1.368 78 I CB -0.257 37.743 38.000 0.001 0.000 1.058 78 I HN -0.040 nan 8.210 nan 0.000 0.410 79 A N 0.604 123.448 122.820 0.041 0.000 1.845 79 A HA -0.202 4.118 4.320 0.000 0.000 0.215 79 A C 2.223 179.845 177.584 0.063 0.000 1.195 79 A CA 1.504 53.575 52.037 0.057 0.000 0.616 79 A CB -0.596 18.436 19.000 0.053 0.000 0.832 79 A HN 0.336 nan 8.150 nan 0.000 0.443 80 E N 0.051 120.284 120.200 0.054 0.000 2.147 80 E HA -0.207 4.143 4.350 0.000 0.000 0.199 80 E C 2.315 178.965 176.600 0.084 0.000 1.005 80 E CA 1.501 57.938 56.400 0.061 0.000 0.810 80 E CB -0.616 29.112 29.700 0.047 0.000 0.736 80 E HN 0.608 nan 8.360 nan 0.000 0.460 81 S N 0.025 115.766 115.700 0.068 0.000 2.368 81 S HA -0.092 4.378 4.470 0.000 0.000 0.224 81 S C 2.075 176.734 174.600 0.098 0.000 1.029 81 S CA 1.283 59.523 58.200 0.066 0.000 0.988 81 S CB 0.066 63.275 63.200 0.014 0.000 0.838 81 S HN 0.083 nan 8.310 nan 0.000 0.462 82 V N 1.504 121.475 119.914 0.094 0.000 2.575 82 V HA 0.145 4.265 4.120 0.000 0.000 0.242 82 V C 2.355 178.559 176.094 0.184 0.000 1.045 82 V CA 0.930 63.299 62.300 0.114 0.000 1.065 82 V CB -0.587 31.286 31.823 0.083 0.000 0.717 82 V HN 0.411 nan 8.190 nan 0.000 0.467 83 L N 0.160 121.469 121.223 0.142 0.000 2.042 83 L HA -0.233 4.107 4.340 0.000 0.000 0.210 83 L C 2.235 179.172 176.870 0.112 0.000 1.076 83 L CA 1.724 56.633 54.840 0.114 0.000 0.749 83 L CB -0.708 41.399 42.059 0.081 0.000 0.893 83 L HN 0.331 nan 8.230 nan 0.000 0.432 84 D N -0.570 119.905 120.400 0.125 0.000 2.218 84 D HA -0.141 4.499 4.640 0.000 0.000 0.204 84 D C 1.917 178.175 176.300 -0.070 0.000 0.976 84 D CA 1.232 55.240 54.000 0.012 0.000 0.853 84 D CB -0.045 40.728 40.800 -0.045 0.000 0.939 84 D HN 0.232 nan 8.370 nan 0.000 0.481 85 F N 0.006 119.965 119.950 0.015 0.000 2.569 85 F HA 0.163 4.690 4.527 0.000 0.000 0.295 85 F C 2.069 177.877 175.800 0.013 0.000 1.115 85 F CA 0.079 58.087 58.000 0.014 0.000 1.450 85 F CB -0.187 38.822 39.000 0.016 0.000 1.107 85 F HN -0.088 nan 8.300 nan 0.000 0.563 86 L N 0.340 121.667 121.223 0.173 0.000 2.043 86 L HA -0.191 4.149 4.340 0.000 0.000 0.212 86 L C -0.306 176.601 176.870 0.061 0.000 1.075 86 L CA 1.510 56.412 54.840 0.104 0.000 0.752 86 L CB -2.014 40.093 42.059 0.080 0.000 0.891 86 L HN 0.098 nan 8.230 nan 0.000 0.432 87 P HA -0.135 nan 4.420 nan 0.000 0.215 87 P C 1.577 178.887 177.300 0.015 0.000 1.157 87 P CA 1.740 64.849 63.100 0.014 0.000 0.868 87 P CB -0.186 31.510 31.700 -0.006 0.000 0.788 88 G N -1.016 107.793 108.800 0.015 0.000 2.403 88 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 88 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 88 G C 1.468 176.396 174.900 0.047 0.000 1.154 88 G CA 0.655 45.767 45.100 0.020 0.000 0.784 88 G HN 0.194 nan 8.290 nan 0.000 0.538 89 M N 0.374 120.019 119.600 0.075 0.000 2.200 89 M HA -0.010 4.470 4.480 0.000 0.000 0.265 89 M C 2.708 179.034 176.300 0.043 0.000 1.066 89 M CA 1.373 56.716 55.300 0.071 0.000 1.127 89 M CB -0.320 32.336 32.600 0.093 0.000 1.379 89 M HN 0.076 nan 8.290 nan 0.000 0.420 90 T N 0.036 114.612 114.554 0.036 0.000 2.857 90 T HA -0.048 4.303 4.350 0.000 0.000 0.266 90 T C 1.862 176.572 174.700 0.018 0.000 1.048 90 T CA 0.987 63.099 62.100 0.021 0.000 1.139 90 T CB -0.149 68.729 68.868 0.016 0.000 0.874 90 T HN 0.333 nan 8.240 nan 0.000 0.455 91 R N 1.150 121.661 120.500 0.018 0.000 2.073 91 R HA -0.019 4.321 4.340 0.000 0.000 0.234 91 R C 2.328 178.637 176.300 0.016 0.000 1.134 91 R CA 1.271 57.380 56.100 0.014 0.000 0.952 91 R CB -0.195 30.111 30.300 0.011 0.000 0.850 91 R HN 0.327 nan 8.270 nan 0.000 0.433 92 N N -0.041 118.670 118.700 0.019 0.000 2.244 92 N HA -0.118 4.623 4.740 0.000 0.000 0.183 92 N C 1.725 177.244 175.510 0.015 0.000 1.016 92 N CA 1.064 54.125 53.050 0.018 0.000 0.866 92 N CB -0.211 38.291 38.487 0.024 0.000 0.980 92 N HN 0.073 nan 8.380 nan 0.000 0.430 93 S N 0.839 116.549 115.700 0.017 0.000 2.368 93 S HA 0.074 4.544 4.470 0.000 0.000 0.224 93 S C 2.041 176.650 174.600 0.014 0.000 1.029 93 S CA 0.435 58.642 58.200 0.012 0.000 0.988 93 S CB -0.166 63.041 63.200 0.012 0.000 0.838 93 S HN 0.181 nan 8.310 nan 0.000 0.462 94 L N 1.062 122.296 121.223 0.018 0.000 2.012 94 L HA -0.119 4.221 4.340 0.000 0.000 0.210 94 L C 2.936 179.821 176.870 0.026 0.000 1.073 94 L CA 1.441 56.295 54.840 0.024 0.000 0.748 94 L CB -0.691 41.380 42.059 0.020 0.000 0.891 94 L HN 0.431 nan 8.230 nan 0.000 0.431 95 A N -0.568 122.263 122.820 0.018 0.000 1.972 95 A HA -0.241 4.079 4.320 0.000 0.000 0.219 95 A C 2.145 179.734 177.584 0.008 0.000 1.169 95 A CA 1.793 53.839 52.037 0.015 0.000 0.635 95 A CB -0.393 18.614 19.000 0.011 0.000 0.810 95 A HN 0.375 nan 8.150 nan 0.000 0.446 96 E N -0.323 119.878 120.200 0.002 0.000 2.152 96 E HA -0.094 4.256 4.350 0.000 0.000 0.192 96 E C 2.192 178.770 176.600 -0.036 0.000 0.983 96 E CA 1.170 57.561 56.400 -0.014 0.000 0.818 96 E CB -0.216 29.476 29.700 -0.014 0.000 0.758 96 E HN 0.511 nan 8.360 nan 0.000 0.467 97 S N -0.211 115.480 115.700 -0.015 0.000 2.355 97 S HA -0.128 4.342 4.470 0.000 0.000 0.222 97 S C 1.716 176.336 174.600 0.033 0.000 1.031 97 S CA 1.384 59.574 58.200 -0.017 0.000 0.993 97 S CB -0.356 62.893 63.200 0.081 0.000 0.859 97 S HN 0.274 nan 8.310 nan 0.000 0.453 98 N N 1.416 120.159 118.700 0.070 0.000 2.149 98 N HA -0.004 4.736 4.740 0.000 0.000 0.188 98 N C 1.565 177.104 175.510 0.048 0.000 1.019 98 N CA 1.600 54.700 53.050 0.082 0.000 0.857 98 N CB -0.433 38.084 38.487 0.051 0.000 0.997 98 N HN 0.502 nan 8.380 nan 0.000 0.426 99 I N -0.145 120.430 120.570 0.008 0.000 2.617 99 I HA -0.087 4.083 4.170 0.000 0.000 0.256 99 I C 2.100 178.199 176.117 -0.031 0.000 1.167 99 I CA 0.531 61.829 61.300 -0.003 0.000 1.469 99 I CB -0.162 37.833 38.000 -0.008 0.000 1.098 99 I HN 0.075 nan 8.210 nan 0.000 0.436 100 A N 0.442 123.205 122.820 -0.096 0.000 1.898 100 A HA -0.186 4.134 4.320 0.000 0.000 0.216 100 A C 2.205 179.682 177.584 -0.179 0.000 1.181 100 A CA 1.394 53.324 52.037 -0.179 0.000 0.620 100 A CB -0.715 18.101 19.000 -0.307 0.000 0.819 100 A HN 0.381 nan 8.150 nan 0.000 0.442 101 H N -0.056 119.012 119.070 -0.003 0.000 2.403 101 H HA -0.046 4.510 4.556 0.000 0.000 0.298 101 H C 2.069 177.393 175.328 -0.007 0.000 1.059 101 H CA 1.585 57.628 56.048 -0.008 0.000 1.363 101 H CB -0.179 29.577 29.762 -0.010 0.000 1.410 101 H HN 0.701 nan 8.280 nan 0.000 0.528 102 R N 1.312 121.878 120.500 0.111 0.000 2.323 102 R HA 0.082 4.423 4.340 0.000 0.000 0.198 102 R C 0.351 176.682 176.300 0.052 0.000 0.988 102 R CA 0.069 56.210 56.100 0.069 0.000 1.041 102 R CB 0.180 30.512 30.300 0.055 0.000 0.926 102 R HN 0.056 nan 8.270 nan 0.000 0.476 103 R N 0.683 121.210 120.500 0.046 0.000 2.532 103 R HA 0.157 4.497 4.340 0.000 0.000 0.272 103 R C 0.072 176.416 176.300 0.073 0.000 1.032 103 R CA -0.720 55.414 56.100 0.057 0.000 1.089 103 R CB 0.683 31.007 30.300 0.039 0.000 1.098 103 R HN 0.157 nan 8.270 nan 0.000 0.526 104 H N 0.000 119.076 119.070 0.011 0.000 2.539 104 H HA 0.000 4.556 4.556 0.000 0.000 0.296 104 H CA 0.000 56.054 56.048 0.011 0.000 1.023 104 H CB 0.000 29.766 29.762 0.007 0.000 1.292 104 H HN 0.000 nan 8.280 nan 0.000 0.496