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 2ang_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQHYDAKPQG RDDRYcESIM RRRGLTSPcK DINTFIHGNK DATA SEQUENCE RSIKAIcENK NGNPHRENLR ISKSSFQVTT cKLHGGSPWP PcQYRATAGF DATA SEQUENCE RNVVVAcENG LPVHLDQSIF RRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.022 176.000 0.037 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 D N 1.278 121.699 120.400 0.035 0.000 2.336 2 D HA 0.097 4.740 4.640 0.006 0.000 0.249 2 D C 0.131 176.467 176.300 0.060 0.000 1.213 2 D CA 0.480 54.504 54.000 0.039 0.000 0.870 2 D CB 0.537 41.354 40.800 0.028 0.000 1.076 2 D HN 0.409 nan 8.370 nan 0.000 0.483 3 N N 1.763 120.510 118.700 0.078 0.000 2.828 3 N HA -0.231 4.513 4.740 0.006 0.000 0.248 3 N C 0.992 176.599 175.510 0.162 0.000 1.044 3 N CA 1.327 54.455 53.050 0.130 0.000 0.851 3 N CB -1.575 36.983 38.487 0.118 0.000 1.136 3 N HN 0.468 nan 8.380 nan 0.000 0.572 4 S N -1.254 114.517 115.700 0.117 0.000 2.528 4 S HA 0.157 4.630 4.470 0.006 0.000 0.219 4 S C 1.643 176.329 174.600 0.143 0.000 0.985 4 S CA 0.393 58.656 58.200 0.105 0.000 0.914 4 S CB 0.428 63.664 63.200 0.061 0.000 0.776 4 S HN 0.387 nan 8.310 nan 0.000 0.526 5 R N -0.861 119.739 120.500 0.167 0.000 2.127 5 R HA 0.108 4.451 4.340 0.006 0.000 0.217 5 R C 2.060 178.534 176.300 0.290 0.000 1.074 5 R CA 1.024 57.253 56.100 0.214 0.000 0.991 5 R CB -0.340 30.056 30.300 0.160 0.000 0.895 5 R HN 0.599 nan 8.270 nan 0.000 0.450 6 Y N 0.509 120.887 120.300 0.129 0.000 2.263 6 Y HA -0.076 4.477 4.550 0.004 0.000 0.292 6 Y C 2.004 178.027 175.900 0.205 0.000 1.130 6 Y CA 1.543 59.725 58.100 0.137 0.000 1.179 6 Y CB -0.504 37.991 38.460 0.058 0.000 0.998 6 Y HN -0.132 nan 8.280 nan 0.000 0.532 7 T N -0.543 113.990 114.554 -0.035 0.000 2.746 7 T HA -0.219 4.135 4.350 0.006 0.000 0.267 7 T C 1.554 176.261 174.700 0.012 0.000 1.039 7 T CA 1.959 63.991 62.100 -0.113 0.000 1.142 7 T CB -0.506 68.366 68.868 0.006 0.000 0.866 7 T HN 0.563 nan 8.240 nan 0.000 0.444 8 H N 0.012 119.094 119.070 0.021 0.000 2.423 8 H HA 0.027 4.587 4.556 0.006 0.000 0.297 8 H C 1.791 177.153 175.328 0.058 0.000 1.075 8 H CA 1.208 57.277 56.048 0.035 0.000 1.342 8 H CB -0.517 29.286 29.762 0.069 0.000 1.395 8 H HN 0.408 nan 8.280 nan 0.000 0.530 9 F N 0.573 120.477 119.950 -0.077 0.000 2.075 9 F HA -0.142 4.388 4.527 0.005 0.000 0.297 9 F C 2.047 177.789 175.800 -0.096 0.000 1.113 9 F CA 1.436 59.401 58.000 -0.059 0.000 1.218 9 F CB -0.678 38.356 39.000 0.057 0.000 0.984 9 F HN 0.159 nan 8.300 nan 0.000 0.472 10 L N -0.242 120.881 121.223 -0.167 0.000 2.042 10 L HA -0.271 4.073 4.340 0.006 0.000 0.210 10 L C 2.337 179.116 176.870 -0.151 0.000 1.076 10 L CA 1.943 56.660 54.840 -0.206 0.000 0.749 10 L CB -1.292 40.642 42.059 -0.208 0.000 0.893 10 L HN 0.207 nan 8.230 nan 0.000 0.432 11 T N -1.114 113.347 114.554 -0.154 0.000 2.788 11 T HA -0.204 4.150 4.350 0.006 0.000 0.268 11 T C 1.834 176.409 174.700 -0.209 0.000 1.044 11 T CA 1.263 63.294 62.100 -0.115 0.000 1.139 11 T CB -0.091 68.751 68.868 -0.043 0.000 0.867 11 T HN 0.433 nan 8.240 nan 0.000 0.454 12 Q N -0.691 118.815 119.800 -0.490 0.000 2.402 12 Q HA 0.072 4.416 4.340 0.006 0.000 0.206 12 Q C 0.964 176.166 176.000 -1.330 0.000 0.919 12 Q CA 0.641 55.947 55.803 -0.828 0.000 0.923 12 Q CB 0.428 28.524 28.738 -1.071 0.000 1.048 12 Q HN 0.609 nan 8.270 nan 0.000 0.515 13 H N -2.047 116.649 119.070 -0.623 0.000 3.230 13 H HA 0.152 4.712 4.556 0.006 0.000 0.259 13 H C -1.064 174.047 175.328 -0.362 0.000 1.195 13 H CA -0.097 55.512 56.048 -0.733 0.000 1.112 13 H CB 0.625 29.807 29.762 -0.967 0.000 1.638 13 H HN 0.064 nan 8.280 nan 0.000 0.624 14 Y N 1.609 121.791 120.300 -0.197 0.000 2.409 14 Y HA 0.446 5.000 4.550 0.007 0.000 0.343 14 Y C -1.295 174.663 175.900 0.097 0.000 0.973 14 Y CA -1.217 56.842 58.100 -0.068 0.000 1.064 14 Y CB 1.755 40.139 38.460 -0.127 0.000 1.207 14 Y HN -0.080 nan 8.280 nan 0.000 0.452 15 D N 4.125 124.163 120.400 -0.604 0.000 2.319 15 D HA 0.380 5.024 4.640 0.006 0.000 0.237 15 D C 0.348 176.333 176.300 -0.526 0.000 1.353 15 D CA 0.347 54.093 54.000 -0.423 0.000 0.992 15 D CB 1.214 41.987 40.800 -0.046 0.000 1.368 15 D HN 0.768 nan 8.370 nan 0.000 0.564 16 A N 4.304 126.628 122.820 -0.827 0.000 1.881 16 A HA -0.168 4.156 4.320 0.006 0.000 0.219 16 A C 0.725 178.241 177.584 -0.114 0.000 1.215 16 A CA 1.535 53.346 52.037 -0.377 0.000 0.648 16 A CB -0.168 18.775 19.000 -0.095 0.000 0.832 16 A HN 0.525 nan 8.150 nan 0.000 0.455 17 K N -0.459 119.863 120.400 -0.130 0.000 2.705 17 K HA 0.431 4.754 4.320 0.006 0.000 0.238 17 K C -3.339 173.138 176.600 -0.205 0.000 0.996 17 K CA -1.646 54.555 56.287 -0.144 0.000 1.007 17 K CB 1.871 34.320 32.500 -0.084 0.000 1.206 17 K HN 0.199 nan 8.250 nan 0.000 0.488 18 P HA 0.148 nan 4.420 nan 0.000 0.277 18 P C -0.133 176.952 177.300 -0.357 0.000 1.271 18 P CA -0.252 62.607 63.100 -0.403 0.000 0.795 18 P CB 1.364 32.545 31.700 -0.865 0.000 1.101 19 Q N 0.053 119.671 119.800 -0.304 0.000 2.363 19 Q HA 0.297 4.640 4.340 0.006 0.000 0.192 19 Q C 0.703 176.551 176.000 -0.254 0.000 0.994 19 Q CA 1.109 56.781 55.803 -0.218 0.000 0.848 19 Q CB -0.863 27.802 28.738 -0.121 0.000 0.987 19 Q HN 0.663 nan 8.270 nan 0.000 0.559 20 G N 0.475 109.143 108.800 -0.221 0.000 2.343 20 G HA2 0.500 4.464 3.960 0.006 0.000 0.319 20 G HA3 0.500 4.464 3.960 0.006 0.000 0.319 20 G C -0.967 173.743 174.900 -0.317 0.000 1.126 20 G CA -0.535 44.448 45.100 -0.195 0.000 0.889 20 G HN 0.155 nan 8.290 nan 0.000 0.457 21 R N 1.886 122.188 120.500 -0.330 0.000 4.017 21 R HA 0.217 4.560 4.340 0.006 0.000 0.272 21 R C -0.202 176.047 176.300 -0.085 0.000 1.516 21 R CA -0.504 55.352 56.100 -0.407 0.000 1.519 21 R CB 0.323 30.404 30.300 -0.365 0.000 1.422 21 R HN 0.743 nan 8.270 nan 0.000 0.719 22 D N -1.632 118.773 120.400 0.008 0.000 2.549 22 D HA 0.097 4.741 4.640 0.006 0.000 0.270 22 D C 0.236 176.609 176.300 0.123 0.000 1.181 22 D CA -0.661 53.372 54.000 0.054 0.000 1.070 22 D CB 0.650 41.464 40.800 0.024 0.000 1.154 22 D HN -0.190 nan 8.370 nan 0.000 0.602 23 D N -0.462 119.989 120.400 0.086 0.000 2.116 23 D HA -0.163 4.481 4.640 0.006 0.000 0.193 23 D C 1.997 178.354 176.300 0.094 0.000 0.998 23 D CA 1.333 55.389 54.000 0.094 0.000 0.836 23 D CB -0.017 40.814 40.800 0.052 0.000 0.951 23 D HN 0.329 nan 8.370 nan 0.000 0.449 24 R N -0.211 120.333 120.500 0.072 0.000 2.127 24 R HA -0.169 4.175 4.340 0.006 0.000 0.238 24 R C 2.344 178.672 176.300 0.047 0.000 1.134 24 R CA 0.774 56.905 56.100 0.051 0.000 0.975 24 R CB -0.852 29.471 30.300 0.037 0.000 0.865 24 R HN 0.416 nan 8.270 nan 0.000 0.447 25 Y N 0.951 121.224 120.300 -0.044 0.000 2.181 25 Y HA -0.252 4.301 4.550 0.006 0.000 0.288 25 Y C 2.414 178.248 175.900 -0.109 0.000 1.146 25 Y CA 1.090 59.136 58.100 -0.090 0.000 1.164 25 Y CB -0.509 37.887 38.460 -0.106 0.000 0.982 25 Y HN -0.033 nan 8.280 nan 0.000 0.515 26 c N 1.045 119.563 118.600 -0.136 0.000 2.436 26 c HA -0.166 4.408 4.570 0.006 0.000 0.277 26 c C 2.572 176.551 174.090 -0.184 0.000 1.241 26 c CA 1.607 57.799 56.329 -0.228 0.000 1.721 26 c CB -0.994 41.535 42.510 0.032 0.000 2.043 26 c HN 0.636 nan 8.230 nan 0.000 0.472 27 E N 0.040 120.259 120.200 0.031 0.000 2.160 27 E HA -0.203 4.151 4.350 0.006 0.000 0.195 27 E C 2.251 178.838 176.600 -0.021 0.000 0.991 27 E CA 1.399 57.872 56.400 0.121 0.000 0.810 27 E CB -0.226 29.540 29.700 0.109 0.000 0.742 27 E HN 0.566 nan 8.360 nan 0.000 0.466 28 S N 0.683 116.304 115.700 -0.131 0.000 2.348 28 S HA -0.047 4.427 4.470 0.006 0.000 0.219 28 S C 1.975 176.419 174.600 -0.259 0.000 1.033 28 S CA 0.404 58.506 58.200 -0.164 0.000 0.974 28 S CB -0.051 63.054 63.200 -0.157 0.000 0.868 28 S HN 0.251 nan 8.310 nan 0.000 0.459 29 I N 1.156 121.430 120.570 -0.493 0.000 2.493 29 I HA -0.120 4.054 4.170 0.006 0.000 0.254 29 I C 2.015 177.906 176.117 -0.377 0.000 1.160 29 I CA 0.974 61.927 61.300 -0.578 0.000 1.445 29 I CB -0.057 37.272 38.000 -1.118 0.000 1.086 29 I HN 0.341 nan 8.210 nan 0.000 0.433 30 M N -0.185 119.237 119.600 -0.295 0.000 2.132 30 M HA -0.173 4.311 4.480 0.006 0.000 0.263 30 M C 2.373 178.642 176.300 -0.052 0.000 1.065 30 M CA 1.568 56.783 55.300 -0.142 0.000 1.122 30 M CB -1.255 31.194 32.600 -0.252 0.000 1.365 30 M HN 0.220 nan 8.290 nan 0.000 0.411 31 R N -0.195 120.283 120.500 -0.036 0.000 2.070 31 R HA -0.156 4.188 4.340 0.006 0.000 0.232 31 R C 2.371 178.653 176.300 -0.029 0.000 1.138 31 R CA 1.719 57.816 56.100 -0.004 0.000 0.936 31 R CB -0.343 29.955 30.300 -0.004 0.000 0.839 31 R HN 0.286 nan 8.270 nan 0.000 0.429 32 R N 0.312 120.769 120.500 -0.070 0.000 2.105 32 R HA -0.112 4.232 4.340 0.006 0.000 0.239 32 R C 1.744 178.011 176.300 -0.055 0.000 1.135 32 R CA 1.370 57.428 56.100 -0.070 0.000 0.967 32 R CB 0.052 30.286 30.300 -0.110 0.000 0.861 32 R HN 0.035 nan 8.270 nan 0.000 0.442 33 R N -0.555 119.909 120.500 -0.060 0.000 2.299 33 R HA 0.081 4.425 4.340 0.006 0.000 0.197 33 R C 0.839 177.136 176.300 -0.005 0.000 0.971 33 R CA 0.829 56.913 56.100 -0.028 0.000 1.030 33 R CB -0.036 30.264 30.300 -0.001 0.000 0.932 33 R HN 0.520 nan 8.270 nan 0.000 0.477 34 G N 1.342 110.142 108.800 0.000 0.000 2.212 34 G HA2 -0.226 3.738 3.960 0.006 0.000 0.255 34 G HA3 -0.226 3.738 3.960 0.006 0.000 0.255 34 G C 0.229 175.146 174.900 0.028 0.000 1.062 34 G CA 0.002 45.115 45.100 0.021 0.000 0.815 34 G HN 0.332 nan 8.290 nan 0.000 0.497 35 L N 0.772 122.006 121.223 0.018 0.000 2.984 35 L HA 0.286 4.629 4.340 0.006 0.000 0.246 35 L C 1.811 178.715 176.870 0.056 0.000 1.268 35 L CA 0.663 55.510 54.840 0.013 0.000 1.054 35 L CB 0.209 42.244 42.059 -0.041 0.000 1.393 35 L HN 0.422 nan 8.230 nan 0.000 0.532 36 T N -6.511 108.086 114.554 0.071 0.000 3.040 36 T HA 0.107 4.461 4.350 0.006 0.000 0.266 36 T C 1.496 176.255 174.700 0.097 0.000 1.005 36 T CA 0.281 62.442 62.100 0.100 0.000 0.906 36 T CB 0.308 69.243 68.868 0.111 0.000 1.082 36 T HN 0.205 nan 8.240 nan 0.000 0.531 37 S N 3.458 119.217 115.700 0.099 0.000 2.446 37 S HA 0.081 4.555 4.470 0.006 0.000 0.200 37 S C -1.826 172.858 174.600 0.141 0.000 1.248 37 S CA 0.099 58.397 58.200 0.164 0.000 1.813 37 S CB -1.845 61.448 63.200 0.154 0.000 0.870 37 S HN 0.458 nan 8.310 nan 0.000 0.371 38 P HA 0.326 nan 4.420 nan 0.000 0.275 38 P C -0.725 176.469 177.300 -0.176 0.000 1.227 38 P CA -0.519 62.371 63.100 -0.351 0.000 0.781 38 P CB 0.151 31.568 31.700 -0.470 0.000 0.906 39 c N 3.576 122.053 118.600 -0.205 0.000 2.648 39 c HA 0.139 4.713 4.570 0.006 0.000 0.415 39 c C 1.263 175.355 174.090 0.002 0.000 1.366 39 c CA -0.138 56.172 56.329 -0.032 0.000 1.756 39 c CB -1.542 40.917 42.510 -0.084 0.000 2.549 39 c HN 0.524 nan 8.230 nan 0.000 0.597 40 K N 2.769 123.234 120.400 0.108 0.000 2.412 40 K HA 0.013 4.337 4.320 0.006 0.000 0.281 40 K C 1.388 178.080 176.600 0.154 0.000 1.027 40 K CA 0.049 56.381 56.287 0.074 0.000 0.989 40 K CB 0.581 33.096 32.500 0.025 0.000 0.935 40 K HN 0.793 nan 8.250 nan 0.000 0.475 41 D N 4.294 124.741 120.400 0.078 0.000 2.219 41 D HA -0.151 4.493 4.640 0.006 0.000 0.205 41 D C 0.547 176.937 176.300 0.149 0.000 0.970 41 D CA 1.010 55.068 54.000 0.097 0.000 0.851 41 D CB 0.087 40.907 40.800 0.033 0.000 0.943 41 D HN 0.438 nan 8.370 nan 0.000 0.488 42 I N -1.113 119.517 120.570 0.099 0.000 2.743 42 I HA 0.354 4.528 4.170 0.006 0.000 0.292 42 I C -2.103 174.004 176.117 -0.018 0.000 1.343 42 I CA -0.676 60.664 61.300 0.068 0.000 1.038 42 I CB 2.158 40.202 38.000 0.073 0.000 1.311 42 I HN -0.157 nan 8.210 nan 0.000 0.426 43 N N 3.225 121.867 118.700 -0.096 0.000 2.371 43 N HA 0.570 5.314 4.740 0.006 0.000 0.280 43 N C -1.839 173.486 175.510 -0.307 0.000 1.084 43 N CA -0.281 52.635 53.050 -0.223 0.000 0.892 43 N CB 2.410 40.683 38.487 -0.357 0.000 1.653 43 N HN 0.477 nan 8.380 nan 0.000 0.480 44 T N 2.463 116.788 114.554 -0.381 0.000 2.829 44 T HA 0.528 4.881 4.350 0.006 0.000 0.280 44 T C -1.058 173.290 174.700 -0.586 0.000 0.999 44 T CA -0.220 61.601 62.100 -0.464 0.000 0.983 44 T CB 0.325 68.771 68.868 -0.704 0.000 0.968 44 T HN 0.243 nan 8.240 nan 0.000 0.446 45 F N 1.914 121.714 119.950 -0.250 0.000 2.450 45 F HA 0.623 5.153 4.527 0.005 0.000 0.332 45 F C 0.324 175.823 175.800 -0.502 0.000 1.093 45 F CA -1.152 56.682 58.000 -0.277 0.000 1.003 45 F CB 1.033 39.950 39.000 -0.137 0.000 1.151 45 F HN 0.314 nan 8.300 nan 0.000 0.474 46 I N 3.316 123.714 120.570 -0.286 0.000 2.412 46 I HA 0.325 4.499 4.170 0.006 0.000 0.296 46 I C -0.275 175.655 176.117 -0.312 0.000 0.987 46 I CA -0.712 60.390 61.300 -0.330 0.000 1.180 46 I CB 1.151 39.029 38.000 -0.203 0.000 1.340 46 I HN 0.507 nan 8.210 nan 0.000 0.455 47 H N 3.236 122.381 119.070 0.125 0.000 2.676 47 H HA 0.820 5.380 4.556 0.006 0.000 0.352 47 H C 0.422 175.901 175.328 0.251 0.000 1.193 47 H CA -0.459 55.638 56.048 0.081 0.000 1.243 47 H CB 1.719 31.500 29.762 0.032 0.000 1.751 47 H HN 0.838 nan 8.280 nan 0.000 0.567 48 G N 0.446 109.453 108.800 0.345 0.000 2.396 48 G HA2 -0.170 3.793 3.960 0.006 0.000 0.254 48 G HA3 -0.170 3.793 3.960 0.006 0.000 0.254 48 G C -0.793 174.360 174.900 0.422 0.000 1.248 48 G CA -0.438 44.878 45.100 0.359 0.000 1.033 48 G HN 0.977 nan 8.290 nan 0.000 0.502 49 N N -0.229 118.684 118.700 0.354 0.000 2.495 49 N HA 0.526 5.269 4.740 0.006 0.000 0.280 49 N C 0.989 176.632 175.510 0.223 0.000 1.168 49 N CA -0.476 52.754 53.050 0.299 0.000 0.978 49 N CB 1.877 40.481 38.487 0.195 0.000 1.191 49 N HN 0.611 nan 8.380 nan 0.000 0.497 50 K N 0.928 121.366 120.400 0.063 0.000 2.103 50 K HA -0.089 4.234 4.320 0.006 0.000 0.204 50 K C 1.834 178.454 176.600 0.033 0.000 1.052 50 K CA 1.025 57.249 56.287 -0.105 0.000 0.945 50 K CB -0.096 32.309 32.500 -0.158 0.000 0.722 50 K HN 0.537 nan 8.250 nan 0.000 0.443 51 R N 0.608 121.151 120.500 0.071 0.000 2.103 51 R HA -0.131 4.213 4.340 0.006 0.000 0.242 51 R C 2.514 178.872 176.300 0.097 0.000 1.142 51 R CA 1.657 57.800 56.100 0.071 0.000 0.960 51 R CB -0.534 29.808 30.300 0.070 0.000 0.858 51 R HN 0.015 nan 8.270 nan 0.000 0.439 52 S N 0.386 116.182 115.700 0.160 0.000 2.368 52 S HA -0.032 4.442 4.470 0.006 0.000 0.225 52 S C 1.885 176.678 174.600 0.323 0.000 1.030 52 S CA 1.064 59.414 58.200 0.249 0.000 0.999 52 S CB -0.116 63.300 63.200 0.359 0.000 0.844 52 S HN 0.206 nan 8.310 nan 0.000 0.459 53 I N 0.655 121.359 120.570 0.223 0.000 2.353 53 I HA -0.126 4.048 4.170 0.006 0.000 0.248 53 I C 2.381 178.527 176.117 0.049 0.000 1.119 53 I CA 1.028 62.373 61.300 0.075 0.000 1.417 53 I CB -0.215 37.775 38.000 -0.017 0.000 1.078 53 I HN 0.155 nan 8.210 nan 0.000 0.421 54 K N 1.067 121.489 120.400 0.037 0.000 2.097 54 K HA -0.074 4.250 4.320 0.006 0.000 0.205 54 K C 2.173 178.759 176.600 -0.023 0.000 1.050 54 K CA 1.300 57.567 56.287 -0.034 0.000 0.938 54 K CB -0.177 32.290 32.500 -0.055 0.000 0.718 54 K HN 0.285 nan 8.250 nan 0.000 0.442 55 A N 0.936 123.774 122.820 0.030 0.000 2.125 55 A HA -0.108 4.216 4.320 0.006 0.000 0.219 55 A C 1.845 179.448 177.584 0.033 0.000 1.156 55 A CA 1.008 53.063 52.037 0.030 0.000 0.671 55 A CB -0.652 18.381 19.000 0.054 0.000 0.794 55 A HN 0.239 nan 8.150 nan 0.000 0.459 56 I N -0.826 119.774 120.570 0.051 0.000 2.700 56 I HA -0.282 3.892 4.170 0.006 0.000 0.261 56 I C 1.783 177.897 176.117 -0.006 0.000 1.219 56 I CA 0.605 61.931 61.300 0.043 0.000 1.463 56 I CB -0.364 37.662 38.000 0.045 0.000 1.092 56 I HN 0.364 nan 8.210 nan 0.000 0.452 57 c N 0.739 119.319 118.600 -0.033 0.000 2.514 57 c HA 0.026 4.599 4.570 0.006 0.000 0.271 57 c C 1.338 175.407 174.090 -0.035 0.000 1.399 57 c CA -0.024 56.275 56.329 -0.052 0.000 1.765 57 c CB -1.407 41.050 42.510 -0.088 0.000 1.893 57 c HN 0.471 nan 8.230 nan 0.000 0.531 58 E N 0.218 120.405 120.200 -0.022 0.000 2.285 58 E HA 0.225 4.579 4.350 0.006 0.000 0.254 58 E C -0.369 176.228 176.600 -0.006 0.000 1.011 58 E CA -0.658 55.732 56.400 -0.016 0.000 0.873 58 E CB 0.497 30.188 29.700 -0.015 0.000 1.229 58 E HN 0.162 nan 8.360 nan 0.000 0.422 59 N N -0.050 118.648 118.700 -0.004 0.000 2.512 59 N HA -0.107 4.636 4.740 0.006 0.000 0.183 59 N C 1.434 176.946 175.510 0.003 0.000 1.073 59 N CA 0.333 53.383 53.050 -0.000 0.000 0.911 59 N CB 0.098 38.584 38.487 -0.002 0.000 0.964 59 N HN 0.345 nan 8.380 nan 0.000 0.447 60 K N 0.822 121.224 120.400 0.003 0.000 2.044 60 K HA -0.152 4.172 4.320 0.006 0.000 0.210 60 K C 0.817 177.423 176.600 0.011 0.000 1.049 60 K CA 1.370 57.661 56.287 0.007 0.000 0.927 60 K CB 0.087 32.592 32.500 0.009 0.000 0.713 60 K HN 0.095 nan 8.250 nan 0.000 0.443 61 N N -0.887 117.825 118.700 0.020 0.000 2.232 61 N HA 0.154 4.898 4.740 0.006 0.000 0.240 61 N C -1.165 174.367 175.510 0.037 0.000 1.307 61 N CA -0.027 53.041 53.050 0.030 0.000 0.859 61 N CB 1.582 40.105 38.487 0.061 0.000 1.260 61 N HN 0.194 nan 8.380 nan 0.000 0.501 62 G N -0.576 108.237 108.800 0.022 0.000 2.619 62 G HA2 0.538 4.502 3.960 0.006 0.000 0.296 62 G HA3 0.538 4.502 3.960 0.006 0.000 0.296 62 G C -1.407 173.501 174.900 0.014 0.000 1.334 62 G CA -0.634 44.477 45.100 0.018 0.000 0.934 62 G HN 0.211 nan 8.290 nan 0.000 0.476 63 N N 0.504 119.216 118.700 0.019 0.000 2.229 63 N HA 0.517 5.261 4.740 0.006 0.000 0.298 63 N C -2.873 172.666 175.510 0.047 0.000 1.114 63 N CA -1.383 51.684 53.050 0.028 0.000 0.776 63 N CB 3.442 41.950 38.487 0.034 0.000 1.501 63 N HN 0.191 nan 8.380 nan 0.000 0.474 64 P HA 0.041 nan 4.420 nan 0.000 0.270 64 P C -1.359 176.008 177.300 0.112 0.000 1.223 64 P CA 0.518 63.649 63.100 0.052 0.000 0.785 64 P CB 0.441 32.153 31.700 0.021 0.000 0.923 65 H N 0.351 119.411 119.070 -0.016 0.000 3.026 65 H HA 0.481 5.041 4.556 0.006 0.000 0.352 65 H C 0.349 175.667 175.328 -0.018 0.000 1.090 65 H CA -0.455 55.583 56.048 -0.017 0.000 1.268 65 H CB 0.911 30.663 29.762 -0.017 0.000 1.816 65 H HN 0.292 nan 8.280 nan 0.000 0.518 66 R N 1.305 121.469 120.500 -0.559 0.000 3.794 66 R HA -0.299 4.045 4.340 0.006 0.000 0.485 66 R C 0.924 177.140 176.300 -0.139 0.000 0.241 66 R CA 2.136 58.025 56.100 -0.352 0.000 1.522 66 R CB -1.012 29.100 30.300 -0.312 0.000 0.988 66 R HN 0.838 nan 8.270 nan 0.000 0.570 67 E N 0.140 120.290 120.200 -0.083 0.000 1.998 67 E HA -0.079 4.275 4.350 0.006 0.000 0.196 67 E C 0.600 177.182 176.600 -0.030 0.000 1.003 67 E CA 2.121 58.492 56.400 -0.049 0.000 0.829 67 E CB -0.157 29.520 29.700 -0.038 0.000 0.777 67 E HN 0.646 nan 8.360 nan 0.000 0.460 68 N N 0.027 118.718 118.700 -0.015 0.000 2.553 68 N HA 0.172 4.916 4.740 0.006 0.000 0.298 68 N C -0.718 174.801 175.510 0.015 0.000 1.596 68 N CA -0.036 53.010 53.050 -0.008 0.000 0.910 68 N CB -0.017 38.457 38.487 -0.022 0.000 1.336 68 N HN 0.053 nan 8.380 nan 0.000 0.497 69 L N -0.450 120.807 121.223 0.057 0.000 2.341 69 L HA 0.651 4.995 4.340 0.006 0.000 0.267 69 L C 0.360 177.287 176.870 0.094 0.000 1.022 69 L CA -1.135 53.761 54.840 0.093 0.000 0.844 69 L CB 1.163 43.333 42.059 0.186 0.000 1.436 69 L HN -0.100 nan 8.230 nan 0.000 0.483 70 R N 0.622 121.155 120.500 0.055 0.000 2.621 70 R HA 0.591 4.935 4.340 0.006 0.000 0.284 70 R C -1.532 174.744 176.300 -0.041 0.000 0.998 70 R CA -0.677 55.440 56.100 0.027 0.000 0.895 70 R CB 2.904 33.200 30.300 -0.006 0.000 1.195 70 R HN 0.493 nan 8.270 nan 0.000 0.450 71 I N 1.656 122.196 120.570 -0.049 0.000 2.474 71 I HA 0.228 4.401 4.170 0.006 0.000 0.294 71 I C 0.208 176.307 176.117 -0.030 0.000 1.005 71 I CA -0.266 60.954 61.300 -0.134 0.000 1.113 71 I CB 1.818 39.677 38.000 -0.234 0.000 1.289 71 I HN 0.730 nan 8.210 nan 0.000 0.436 72 S N 5.550 121.258 115.700 0.013 0.000 2.592 72 S HA 0.288 4.761 4.470 0.006 0.000 0.271 72 S C 0.610 175.224 174.600 0.023 0.000 1.326 72 S CA -0.404 57.844 58.200 0.079 0.000 1.024 72 S CB 1.538 64.903 63.200 0.275 0.000 0.921 72 S HN 0.759 nan 8.310 nan 0.000 0.527 73 K N 0.828 121.232 120.400 0.008 0.000 2.211 73 K HA 0.064 4.388 4.320 0.006 0.000 0.201 73 K C 1.013 177.568 176.600 -0.075 0.000 1.052 73 K CA 0.703 56.974 56.287 -0.027 0.000 0.973 73 K CB 0.037 32.526 32.500 -0.018 0.000 0.766 73 K HN 0.783 nan 8.250 nan 0.000 0.466 74 S N -0.248 115.377 115.700 -0.125 0.000 2.687 74 S HA 0.382 4.856 4.470 0.006 0.000 0.283 74 S C 0.030 174.385 174.600 -0.408 0.000 1.170 74 S CA -0.921 57.123 58.200 -0.260 0.000 1.008 74 S CB 1.934 64.937 63.200 -0.329 0.000 1.026 74 S HN -0.078 nan 8.310 nan 0.000 0.541 75 S N 0.595 115.998 115.700 -0.494 0.000 2.646 75 S HA 0.726 5.200 4.470 0.006 0.000 0.276 75 S C -1.159 173.029 174.600 -0.686 0.000 1.222 75 S CA -0.414 57.389 58.200 -0.661 0.000 1.014 75 S CB 0.069 62.532 63.200 -1.227 0.000 0.991 75 S HN 0.577 nan 8.310 nan 0.000 0.533 76 F N 0.708 120.524 119.950 -0.224 0.000 2.576 76 F HA 0.369 4.900 4.527 0.006 0.000 0.313 76 F C 0.227 176.171 175.800 0.241 0.000 1.078 76 F CA -0.990 57.059 58.000 0.082 0.000 0.921 76 F CB 1.303 40.344 39.000 0.068 0.000 1.232 76 F HN 0.262 nan 8.300 nan 0.000 0.459 77 Q N 1.846 121.989 119.800 0.571 0.000 2.313 77 Q HA 0.473 4.816 4.340 0.006 0.000 0.266 77 Q C -0.732 175.459 176.000 0.318 0.000 0.989 77 Q CA -0.018 56.081 55.803 0.493 0.000 0.890 77 Q CB 1.894 30.872 28.738 0.400 0.000 1.200 77 Q HN 0.543 nan 8.270 nan 0.000 0.396 78 V N 1.807 121.859 119.914 0.229 0.000 3.049 78 V HA 0.556 4.680 4.120 0.006 0.000 0.309 78 V C -0.983 175.137 176.094 0.044 0.000 1.148 78 V CA -0.483 61.795 62.300 -0.037 0.000 0.990 78 V CB 2.952 34.726 31.823 -0.083 0.000 1.039 78 V HN 0.834 nan 8.190 nan 0.000 0.430 79 T N 1.969 116.518 114.554 -0.007 0.000 2.928 79 T HA 0.461 4.815 4.350 0.006 0.000 0.296 79 T C -0.649 174.077 174.700 0.043 0.000 1.000 79 T CA -0.419 61.760 62.100 0.131 0.000 0.989 79 T CB 1.531 70.607 68.868 0.348 0.000 1.005 79 T HN 0.634 nan 8.240 nan 0.000 0.442 80 T N 2.432 116.990 114.554 0.006 0.000 2.771 80 T HA 0.409 4.763 4.350 0.006 0.000 0.281 80 T C -0.141 174.595 174.700 0.060 0.000 0.982 80 T CA -0.431 61.647 62.100 -0.036 0.000 0.978 80 T CB 0.274 69.109 68.868 -0.055 0.000 0.930 80 T HN 0.713 nan 8.240 nan 0.000 0.447 81 c N 4.194 122.816 118.600 0.037 0.000 2.264 81 c HA 0.532 5.106 4.570 0.006 0.000 0.324 81 c C 0.594 174.745 174.090 0.102 0.000 1.267 81 c CA -1.054 55.295 56.329 0.034 0.000 1.618 81 c CB -0.504 41.895 42.510 -0.184 0.000 2.278 81 c HN 0.801 nan 8.230 nan 0.000 0.499 82 K N 2.351 122.900 120.400 0.250 0.000 2.235 82 K HA 0.539 4.862 4.320 0.006 0.000 0.266 82 K C -0.387 176.465 176.600 0.419 0.000 0.980 82 K CA -0.554 55.900 56.287 0.278 0.000 0.849 82 K CB 0.900 33.507 32.500 0.178 0.000 1.098 82 K HN 0.599 nan 8.250 nan 0.000 0.445 83 L N 3.767 125.202 121.223 0.352 0.000 2.456 83 L HA 0.126 4.470 4.340 0.006 0.000 0.272 83 L C -0.648 176.227 176.870 0.010 0.000 1.189 83 L CA 0.620 55.455 54.840 -0.009 0.000 0.846 83 L CB 0.260 42.288 42.059 -0.051 0.000 1.111 83 L HN 0.674 nan 8.230 nan 0.000 0.475 84 H N 2.988 121.948 119.070 -0.185 0.000 2.600 84 H HA 0.667 5.226 4.556 0.006 0.000 0.357 84 H C 0.404 175.666 175.328 -0.111 0.000 1.106 84 H CA -0.042 55.948 56.048 -0.096 0.000 1.193 84 H CB 1.710 31.436 29.762 -0.060 0.000 1.594 84 H HN 0.691 nan 8.280 nan 0.000 0.526 85 G N 2.111 110.504 108.800 -0.678 0.000 2.541 85 G HA2 -0.029 3.935 3.960 0.006 0.000 0.201 85 G HA3 -0.029 3.935 3.960 0.006 0.000 0.201 85 G C 0.840 175.592 174.900 -0.246 0.000 1.026 85 G CA 0.180 45.022 45.100 -0.431 0.000 0.687 85 G HN 1.763 nan 8.290 nan 0.000 0.492 86 G N -0.685 107.999 108.800 -0.193 0.000 2.291 86 G HA2 0.278 4.242 3.960 0.006 0.000 0.271 86 G HA3 0.278 4.242 3.960 0.006 0.000 0.271 86 G C 0.011 174.855 174.900 -0.094 0.000 1.099 86 G CA 1.419 46.444 45.100 -0.125 0.000 0.919 86 G HN 2.117 nan 8.290 nan 0.000 0.496 87 S N -0.142 115.490 115.700 -0.113 0.000 2.626 87 S HA 0.698 5.171 4.470 0.006 0.000 0.275 87 S C -1.591 172.892 174.600 -0.197 0.000 1.175 87 S CA -0.282 57.864 58.200 -0.089 0.000 0.982 87 S CB 1.849 65.040 63.200 -0.013 0.000 1.093 87 S HN 0.084 nan 8.310 nan 0.000 0.472 88 P HA 0.194 nan 4.420 nan 0.000 0.245 88 P C -0.643 176.123 177.300 -0.890 0.000 1.212 88 P CA 0.229 62.928 63.100 -0.669 0.000 0.774 88 P CB -0.191 30.998 31.700 -0.853 0.000 0.999 89 W N 0.984 122.274 121.300 -0.017 0.000 2.573 89 W HA 0.421 5.085 4.660 0.005 0.000 0.326 89 W C -2.172 174.334 176.519 -0.020 0.000 1.049 89 W CA -2.901 54.438 57.345 -0.011 0.000 1.220 89 W CB 0.331 29.785 29.460 -0.009 0.000 1.373 89 W HN -0.245 nan 8.180 nan 0.000 0.507 90 P HA -0.016 nan 4.420 nan 0.000 0.269 90 P C -1.952 175.407 177.300 0.099 0.000 1.211 90 P CA -0.552 62.620 63.100 0.120 0.000 0.781 90 P CB -0.233 31.540 31.700 0.122 0.000 0.877 91 P HA 0.070 nan 4.420 nan 0.000 0.271 91 P C -0.872 176.418 177.300 -0.017 0.000 1.216 91 P CA 0.043 63.159 63.100 0.026 0.000 0.771 91 P CB 0.305 32.016 31.700 0.018 0.000 0.864 92 c N 3.637 122.215 118.600 -0.037 0.000 2.281 92 c HA 0.221 4.795 4.570 0.006 0.000 0.336 92 c C 0.722 174.643 174.090 -0.282 0.000 1.217 92 c CA -0.369 55.850 56.329 -0.185 0.000 1.730 92 c CB -0.861 41.600 42.510 -0.082 0.000 2.338 92 c HN 0.502 nan 8.230 nan 0.000 0.521 93 Q N 2.395 121.988 119.800 -0.345 0.000 2.331 93 Q HA 0.411 4.754 4.340 0.006 0.000 0.257 93 Q C -1.263 174.519 176.000 -0.364 0.000 0.957 93 Q CA -0.084 55.589 55.803 -0.217 0.000 0.923 93 Q CB 1.445 30.165 28.738 -0.029 0.000 1.212 93 Q HN 0.672 nan 8.270 nan 0.000 0.443 94 Y N 0.836 121.166 120.300 0.050 0.000 2.446 94 Y HA 0.464 5.018 4.550 0.006 0.000 0.338 94 Y C 0.042 175.962 175.900 0.032 0.000 1.055 94 Y CA -0.969 57.162 58.100 0.051 0.000 1.101 94 Y CB 1.430 39.911 38.460 0.036 0.000 1.221 94 Y HN 0.410 nan 8.280 nan 0.000 0.460 95 R N 1.565 122.198 120.500 0.222 0.000 2.393 95 R HA 0.789 5.133 4.340 0.006 0.000 0.310 95 R C -1.090 175.296 176.300 0.143 0.000 0.968 95 R CA -0.688 55.481 56.100 0.115 0.000 0.867 95 R CB 0.967 31.308 30.300 0.069 0.000 1.124 95 R HN 0.781 nan 8.270 nan 0.000 0.450 96 A N 2.373 125.262 122.820 0.114 0.000 2.312 96 A HA 0.649 4.973 4.320 0.006 0.000 0.326 96 A C -0.821 176.819 177.584 0.093 0.000 1.172 96 A CA -0.375 51.735 52.037 0.122 0.000 0.821 96 A CB 1.065 20.150 19.000 0.141 0.000 1.166 96 A HN 0.649 nan 8.150 nan 0.000 0.493 97 T N 1.870 116.480 114.554 0.095 0.000 2.906 97 T HA 0.577 4.931 4.350 0.006 0.000 0.302 97 T C -0.070 174.679 174.700 0.082 0.000 1.002 97 T CA 0.043 62.192 62.100 0.083 0.000 0.988 97 T CB 1.162 70.084 68.868 0.090 0.000 0.972 97 T HN 1.083 nan 8.240 nan 0.000 0.447 98 A N 2.622 125.487 122.820 0.074 0.000 2.316 98 A HA 0.933 5.256 4.320 0.006 0.000 0.284 98 A C 0.590 178.239 177.584 0.109 0.000 1.115 98 A CA -0.341 51.744 52.037 0.081 0.000 0.812 98 A CB 0.598 19.624 19.000 0.044 0.000 1.064 98 A HN 1.023 nan 8.150 nan 0.000 0.489 99 G N -0.877 108.011 108.800 0.148 0.000 2.684 99 G HA2 0.569 4.532 3.960 0.006 0.000 0.290 99 G HA3 0.569 4.532 3.960 0.006 0.000 0.290 99 G C -1.855 173.230 174.900 0.309 0.000 1.425 99 G CA -0.406 44.815 45.100 0.203 0.000 0.822 99 G HN 0.982 nan 8.290 nan 0.000 0.482 100 F N 1.376 121.398 119.950 0.120 0.000 2.745 100 F HA 0.781 5.312 4.527 0.006 0.000 0.343 100 F C -0.152 175.723 175.800 0.124 0.000 1.196 100 F CA -0.837 57.234 58.000 0.119 0.000 1.021 100 F CB 1.237 40.283 39.000 0.077 0.000 1.297 100 F HN 0.911 nan 8.300 nan 0.000 0.486 101 R N 2.635 122.994 120.500 -0.235 0.000 2.764 101 R HA 0.456 4.799 4.340 0.006 0.000 0.276 101 R C -1.628 174.614 176.300 -0.098 0.000 1.021 101 R CA -1.045 54.920 56.100 -0.224 0.000 0.870 101 R CB 0.283 30.567 30.300 -0.027 0.000 1.293 101 R HN 0.420 nan 8.270 nan 0.000 0.469 102 N N 0.319 118.974 118.700 -0.074 0.000 2.424 102 N HA 0.406 5.150 4.740 0.006 0.000 0.257 102 N C -0.127 175.439 175.510 0.094 0.000 1.250 102 N CA -0.190 52.883 53.050 0.040 0.000 0.946 102 N CB 1.190 39.659 38.487 -0.030 0.000 1.175 102 N HN 0.756 nan 8.380 nan 0.000 0.477 103 V N -3.092 116.913 119.914 0.152 0.000 2.960 103 V HA 0.704 4.828 4.120 0.006 0.000 0.315 103 V C -0.541 175.521 176.094 -0.054 0.000 1.087 103 V CA -1.044 61.295 62.300 0.065 0.000 0.982 103 V CB 1.624 33.503 31.823 0.094 0.000 1.039 103 V HN 0.399 nan 8.190 nan 0.000 0.437 104 V N 4.096 123.937 119.914 -0.122 0.000 2.370 104 V HA 0.707 4.831 4.120 0.006 0.000 0.283 104 V C 0.139 176.183 176.094 -0.083 0.000 1.023 104 V CA 0.083 62.278 62.300 -0.175 0.000 0.857 104 V CB 1.226 32.884 31.823 -0.275 0.000 0.985 104 V HN 1.143 nan 8.190 nan 0.000 0.443 105 V N 2.311 122.185 119.914 -0.067 0.000 3.102 105 V HA 1.041 5.165 4.120 0.006 0.000 0.312 105 V C -0.125 175.955 176.094 -0.023 0.000 1.135 105 V CA -1.022 61.237 62.300 -0.068 0.000 1.022 105 V CB 2.027 33.746 31.823 -0.173 0.000 1.056 105 V HN 0.964 nan 8.190 nan 0.000 0.436 106 A N 1.012 123.834 122.820 0.002 0.000 2.317 106 A HA 0.814 5.138 4.320 0.006 0.000 0.327 106 A C -0.229 177.306 177.584 -0.081 0.000 1.178 106 A CA -0.381 51.657 52.037 0.001 0.000 0.817 106 A CB 0.801 19.826 19.000 0.040 0.000 1.189 106 A HN 1.142 nan 8.150 nan 0.000 0.489 107 c N 0.782 119.336 118.600 -0.077 0.000 2.470 107 c HA 0.805 5.379 4.570 0.006 0.000 0.341 107 c C 0.110 174.156 174.090 -0.074 0.000 1.190 107 c CA -0.421 55.846 56.329 -0.104 0.000 1.904 107 c CB 1.097 43.547 42.510 -0.100 0.000 2.354 107 c HN 0.900 nan 8.230 nan 0.000 0.509 108 E N 1.660 121.811 120.200 -0.082 0.000 2.334 108 E HA 0.217 4.571 4.350 0.006 0.000 0.280 108 E C -0.976 175.583 176.600 -0.069 0.000 0.899 108 E CA -0.266 56.100 56.400 -0.056 0.000 0.813 108 E CB 0.876 30.557 29.700 -0.032 0.000 1.318 108 E HN 0.764 nan 8.360 nan 0.000 0.399 109 N N 1.988 120.651 118.700 -0.061 0.000 2.754 109 N HA -0.207 4.537 4.740 0.006 0.000 0.248 109 N C 0.560 176.011 175.510 -0.098 0.000 1.093 109 N CA 1.294 54.305 53.050 -0.066 0.000 0.699 109 N CB -1.140 37.315 38.487 -0.053 0.000 1.016 109 N HN 1.018 nan 8.380 nan 0.000 0.552 110 G N -1.071 107.668 108.800 -0.102 0.000 2.155 110 G HA2 -0.304 3.659 3.960 0.006 0.000 0.257 110 G HA3 -0.304 3.659 3.960 0.006 0.000 0.257 110 G C -0.080 174.703 174.900 -0.196 0.000 0.983 110 G CA 0.778 45.804 45.100 -0.123 0.000 0.676 110 G HN 0.453 nan 8.290 nan 0.000 0.528 111 L N -0.111 120.974 121.223 -0.230 0.000 2.381 111 L HA 0.500 4.843 4.340 0.006 0.000 0.268 111 L C -2.398 174.306 176.870 -0.276 0.000 0.997 111 L CA -2.613 52.005 54.840 -0.369 0.000 0.818 111 L CB 2.520 44.252 42.059 -0.545 0.000 1.310 111 L HN -0.189 nan 8.230 nan 0.000 0.416 112 P HA 0.055 nan 4.420 nan 0.000 0.271 112 P C 0.182 177.179 177.300 -0.504 0.000 1.216 112 P CA -0.099 62.661 63.100 -0.566 0.000 0.776 112 P CB 1.044 32.171 31.700 -0.954 0.000 0.881 113 V N -0.701 118.963 119.914 -0.417 0.000 3.432 113 V HA 0.408 4.532 4.120 0.006 0.000 0.290 113 V C -0.430 175.743 176.094 0.131 0.000 1.591 113 V CA 0.126 62.399 62.300 -0.044 0.000 1.069 113 V CB -0.857 30.996 31.823 0.051 0.000 0.892 113 V HN 0.634 nan 8.190 nan 0.000 0.436 114 H N -0.137 118.856 119.070 -0.128 0.000 3.123 114 H HA 0.698 5.258 4.556 0.006 0.000 0.346 114 H C -2.044 173.299 175.328 0.024 0.000 1.138 114 H CA -0.387 55.698 56.048 0.062 0.000 1.273 114 H CB 1.941 31.716 29.762 0.022 0.000 1.926 114 H HN 0.318 nan 8.280 nan 0.000 0.524 115 L N 3.709 124.593 121.223 -0.566 0.000 2.322 115 L HA 0.369 4.712 4.340 0.006 0.000 0.281 115 L C -0.806 175.648 176.870 -0.692 0.000 1.014 115 L CA -0.581 53.973 54.840 -0.478 0.000 0.815 115 L CB 1.422 43.071 42.059 -0.682 0.000 1.247 115 L HN 0.780 nan 8.230 nan 0.000 0.421 116 D N 3.221 123.448 120.400 -0.289 0.000 2.352 116 D HA 0.077 4.721 4.640 0.006 0.000 0.245 116 D C 0.520 176.784 176.300 -0.060 0.000 1.224 116 D CA 0.087 54.031 54.000 -0.094 0.000 0.879 116 D CB 1.042 41.860 40.800 0.030 0.000 1.057 116 D HN 0.474 nan 8.370 nan 0.000 0.491 117 Q N 1.974 121.754 119.800 -0.033 0.000 2.436 117 Q HA -0.081 4.263 4.340 0.006 0.000 0.209 117 Q C 1.791 177.832 176.000 0.068 0.000 0.965 117 Q CA 0.463 56.311 55.803 0.076 0.000 0.910 117 Q CB -0.026 28.741 28.738 0.048 0.000 0.980 117 Q HN 0.675 nan 8.270 nan 0.000 0.491 118 S N 0.816 116.521 115.700 0.008 0.000 2.399 118 S HA -0.150 4.323 4.470 0.006 0.000 0.231 118 S C 1.908 176.454 174.600 -0.091 0.000 1.022 118 S CA 1.170 59.362 58.200 -0.013 0.000 0.983 118 S CB -0.768 62.433 63.200 0.002 0.000 0.803 118 S HN 0.564 nan 8.310 nan 0.000 0.480 119 I N -3.144 117.279 120.570 -0.246 0.000 3.444 119 I HA 0.264 4.438 4.170 0.006 0.000 0.287 119 I C 0.993 176.775 176.117 -0.560 0.000 1.302 119 I CA 0.658 61.708 61.300 -0.417 0.000 1.368 119 I CB -0.492 37.161 38.000 -0.577 0.000 1.048 119 I HN 0.075 nan 8.210 nan 0.000 0.487 120 F N 0.758 120.698 119.950 -0.016 0.000 2.724 120 F HA 0.337 4.867 4.527 0.006 0.000 0.306 120 F C 1.815 177.620 175.800 0.008 0.000 1.100 120 F CA -0.485 57.512 58.000 -0.006 0.000 1.255 120 F CB -0.060 38.927 39.000 -0.021 0.000 1.072 120 F HN -0.110 nan 8.300 nan 0.000 0.589 121 R N 1.502 122.080 120.500 0.131 0.000 3.441 121 R HA 0.063 4.407 4.340 0.006 0.000 0.225 121 R C 0.398 176.741 176.300 0.072 0.000 1.756 121 R CA -0.088 56.071 56.100 0.098 0.000 1.504 121 R CB -0.410 29.929 30.300 0.065 0.000 1.183 121 R HN -0.112 nan 8.270 nan 0.000 0.567 122 R N 2.343 122.893 120.500 0.084 0.000 4.158 122 R HA -0.061 4.283 4.340 0.006 0.000 0.269 122 R C -1.905 174.429 176.300 0.056 0.000 0.622 122 R CA -0.010 56.127 56.100 0.062 0.000 0.964 122 R CB -0.221 30.130 30.300 0.085 0.000 0.927 122 R HN 0.403 nan 8.270 nan 0.000 0.329 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.123 63.100 0.038 0.000 0.800 123 P CB 0.000 31.719 31.700 0.031 0.000 0.726