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 1b1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQHYDAKPQG RDDRYcESIM RRRGLTSPcQ 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 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 D N 0.151 120.573 120.400 0.037 0.000 2.549 2 D HA 0.188 4.832 4.640 0.006 0.000 0.251 2 D C -0.234 176.104 176.300 0.063 0.000 1.153 2 D CA -0.158 53.867 54.000 0.041 0.000 0.861 2 D CB 0.730 41.549 40.800 0.030 0.000 1.207 2 D HN 0.073 nan 8.370 nan 0.000 0.543 3 N N 1.432 120.178 118.700 0.076 0.000 2.758 3 N HA -0.271 4.473 4.740 0.006 0.000 0.245 3 N C 1.226 176.839 175.510 0.172 0.000 1.059 3 N CA 1.608 54.735 53.050 0.127 0.000 0.900 3 N CB -1.328 37.226 38.487 0.112 0.000 1.145 3 N HN 0.529 nan 8.380 nan 0.000 0.590 4 S N -1.110 114.664 115.700 0.124 0.000 2.496 4 S HA 0.087 4.561 4.470 0.006 0.000 0.224 4 S C 1.711 176.404 174.600 0.156 0.000 0.996 4 S CA 0.547 58.817 58.200 0.117 0.000 0.927 4 S CB 0.252 63.494 63.200 0.070 0.000 0.774 4 S HN 0.378 nan 8.310 nan 0.000 0.524 5 R N -0.869 119.732 120.500 0.170 0.000 2.153 5 R HA 0.072 4.416 4.340 0.006 0.000 0.218 5 R C 2.112 178.581 176.300 0.282 0.000 1.072 5 R CA 1.149 57.377 56.100 0.212 0.000 0.990 5 R CB -0.336 30.058 30.300 0.158 0.000 0.889 5 R HN 0.623 nan 8.270 nan 0.000 0.452 6 Y N 0.860 121.238 120.300 0.129 0.000 2.206 6 Y HA -0.154 4.398 4.550 0.004 0.000 0.292 6 Y C 2.380 178.398 175.900 0.198 0.000 1.123 6 Y CA 1.842 60.023 58.100 0.134 0.000 1.142 6 Y CB -0.605 37.888 38.460 0.056 0.000 1.006 6 Y HN 0.060 nan 8.280 nan 0.000 0.518 7 T N -2.421 112.107 114.554 -0.043 0.000 2.867 7 T HA -0.235 4.119 4.350 0.006 0.000 0.268 7 T C 1.762 176.455 174.700 -0.012 0.000 1.057 7 T CA 1.846 63.865 62.100 -0.135 0.000 1.136 7 T CB -0.873 67.998 68.868 0.004 0.000 0.874 7 T HN 0.568 nan 8.240 nan 0.000 0.466 8 H N 0.112 119.187 119.070 0.009 0.000 2.462 8 H HA 0.141 4.700 4.556 0.006 0.000 0.292 8 H C 1.635 176.985 175.328 0.035 0.000 1.049 8 H CA 0.883 56.944 56.048 0.021 0.000 1.334 8 H CB -0.608 29.187 29.762 0.054 0.000 1.404 8 H HN 0.455 nan 8.280 nan 0.000 0.544 9 F N 0.000 119.872 119.950 -0.129 0.000 2.113 9 F HA -0.121 4.409 4.527 0.005 0.000 0.297 9 F C 1.753 177.461 175.800 -0.155 0.000 1.103 9 F CA 0.867 58.801 58.000 -0.110 0.000 1.248 9 F CB -0.559 38.439 39.000 -0.004 0.000 0.999 9 F HN 0.165 nan 8.300 nan 0.000 0.475 10 L N 0.538 121.624 121.223 -0.228 0.000 2.042 10 L HA -0.217 4.127 4.340 0.006 0.000 0.210 10 L C 2.522 179.296 176.870 -0.159 0.000 1.076 10 L CA 2.256 56.962 54.840 -0.223 0.000 0.749 10 L CB -1.816 40.113 42.059 -0.215 0.000 0.893 10 L HN 0.197 nan 8.230 nan 0.000 0.432 11 T N -1.322 113.124 114.554 -0.179 0.000 2.746 11 T HA -0.200 4.154 4.350 0.006 0.000 0.267 11 T C 1.863 176.422 174.700 -0.236 0.000 1.039 11 T CA 1.213 63.229 62.100 -0.140 0.000 1.142 11 T CB -0.047 68.770 68.868 -0.086 0.000 0.866 11 T HN 0.404 nan 8.240 nan 0.000 0.444 12 Q N -0.501 118.983 119.800 -0.528 0.000 2.212 12 Q HA 0.007 4.351 4.340 0.006 0.000 0.199 12 Q C 1.130 176.366 176.000 -1.274 0.000 0.950 12 Q CA 0.823 56.117 55.803 -0.848 0.000 0.863 12 Q CB 0.279 28.361 28.738 -1.094 0.000 0.944 12 Q HN 0.645 nan 8.270 nan 0.000 0.465 13 H N -2.431 116.245 119.070 -0.657 0.000 3.078 13 H HA 0.144 4.703 4.556 0.006 0.000 0.263 13 H C -0.949 174.178 175.328 -0.335 0.000 1.177 13 H CA -0.097 55.507 56.048 -0.740 0.000 1.128 13 H CB 0.589 29.772 29.762 -0.966 0.000 1.623 13 H HN 0.064 nan 8.280 nan 0.000 0.592 14 Y N 1.555 121.756 120.300 -0.164 0.000 2.446 14 Y HA 0.441 4.995 4.550 0.006 0.000 0.345 14 Y C -1.295 174.672 175.900 0.112 0.000 0.984 14 Y CA -1.248 56.828 58.100 -0.040 0.000 1.058 14 Y CB 1.752 40.146 38.460 -0.111 0.000 1.220 14 Y HN -0.085 nan 8.280 nan 0.000 0.455 15 D N 3.976 124.034 120.400 -0.570 0.000 2.318 15 D HA 0.389 5.032 4.640 0.006 0.000 0.233 15 D C 0.281 176.264 176.300 -0.528 0.000 1.348 15 D CA 0.327 54.066 54.000 -0.434 0.000 0.983 15 D CB 1.329 42.094 40.800 -0.059 0.000 1.416 15 D HN 0.767 nan 8.370 nan 0.000 0.558 16 A N 4.292 126.631 122.820 -0.801 0.000 1.869 16 A HA -0.160 4.163 4.320 0.006 0.000 0.218 16 A C 0.670 178.187 177.584 -0.112 0.000 1.203 16 A CA 1.402 53.221 52.037 -0.363 0.000 0.638 16 A CB -0.017 18.914 19.000 -0.116 0.000 0.831 16 A HN 0.449 nan 8.150 nan 0.000 0.450 17 K N 0.236 120.558 120.400 -0.129 0.000 2.701 17 K HA 0.346 4.670 4.320 0.006 0.000 0.212 17 K C -3.058 173.423 176.600 -0.199 0.000 1.035 17 K CA -1.601 54.604 56.287 -0.137 0.000 1.048 17 K CB 1.785 34.234 32.500 -0.084 0.000 1.234 17 K HN 0.313 nan 8.250 nan 0.000 0.540 18 P HA 0.100 nan 4.420 nan 0.000 0.275 18 P C 0.115 177.206 177.300 -0.348 0.000 1.266 18 P CA -0.226 62.638 63.100 -0.394 0.000 0.793 18 P CB 1.155 32.336 31.700 -0.866 0.000 1.074 19 Q N 0.156 119.779 119.800 -0.294 0.000 2.093 19 Q HA 0.305 4.648 4.340 0.006 0.000 0.234 19 Q C 0.816 176.658 176.000 -0.263 0.000 0.988 19 Q CA 0.935 56.613 55.803 -0.208 0.000 0.855 19 Q CB -1.038 27.638 28.738 -0.102 0.000 1.026 19 Q HN 0.668 nan 8.270 nan 0.000 0.506 20 G N 0.314 108.986 108.800 -0.214 0.000 2.377 20 G HA2 0.474 4.437 3.960 0.006 0.000 0.299 20 G HA3 0.474 4.437 3.960 0.006 0.000 0.299 20 G C -0.815 173.876 174.900 -0.348 0.000 1.150 20 G CA -0.441 44.539 45.100 -0.199 0.000 0.847 20 G HN 0.183 nan 8.290 nan 0.000 0.501 21 R N 1.354 121.649 120.500 -0.343 0.000 3.760 21 R HA 0.205 4.549 4.340 0.006 0.000 0.310 21 R C -0.248 175.990 176.300 -0.104 0.000 1.414 21 R CA -0.497 55.339 56.100 -0.441 0.000 1.410 21 R CB 0.324 30.392 30.300 -0.387 0.000 1.459 21 R HN 0.750 nan 8.270 nan 0.000 0.663 22 D N -1.651 118.748 120.400 -0.003 0.000 2.549 22 D HA 0.084 4.727 4.640 0.006 0.000 0.270 22 D C 0.290 176.665 176.300 0.126 0.000 1.181 22 D CA -0.616 53.416 54.000 0.053 0.000 1.070 22 D CB 0.656 41.470 40.800 0.024 0.000 1.154 22 D HN -0.210 nan 8.370 nan 0.000 0.602 23 D N -0.473 119.979 120.400 0.087 0.000 2.106 23 D HA -0.168 4.476 4.640 0.006 0.000 0.191 23 D C 1.996 178.357 176.300 0.101 0.000 0.997 23 D CA 1.350 55.407 54.000 0.096 0.000 0.834 23 D CB -0.009 40.822 40.800 0.051 0.000 0.956 23 D HN 0.304 nan 8.370 nan 0.000 0.448 24 R N -0.283 120.263 120.500 0.077 0.000 2.127 24 R HA -0.175 4.169 4.340 0.006 0.000 0.238 24 R C 2.324 178.657 176.300 0.056 0.000 1.134 24 R CA 0.759 56.893 56.100 0.057 0.000 0.975 24 R CB -0.835 29.489 30.300 0.041 0.000 0.865 24 R HN 0.427 nan 8.270 nan 0.000 0.447 25 Y N 0.759 121.037 120.300 -0.036 0.000 2.145 25 Y HA -0.264 4.289 4.550 0.006 0.000 0.286 25 Y C 2.470 178.314 175.900 -0.093 0.000 1.145 25 Y CA 1.168 59.221 58.100 -0.078 0.000 1.148 25 Y CB -0.607 37.797 38.460 -0.094 0.000 0.981 25 Y HN -0.032 nan 8.280 nan 0.000 0.507 26 c N 1.067 119.597 118.600 -0.117 0.000 2.436 26 c HA -0.193 4.381 4.570 0.006 0.000 0.277 26 c C 2.595 176.582 174.090 -0.171 0.000 1.241 26 c CA 1.700 57.901 56.329 -0.214 0.000 1.721 26 c CB -1.062 41.470 42.510 0.037 0.000 2.043 26 c HN 0.645 nan 8.230 nan 0.000 0.472 27 E N 0.088 120.318 120.200 0.049 0.000 2.171 27 E HA -0.220 4.133 4.350 0.006 0.000 0.197 27 E C 2.252 178.850 176.600 -0.004 0.000 0.997 27 E CA 1.568 58.052 56.400 0.140 0.000 0.810 27 E CB -0.225 29.541 29.700 0.111 0.000 0.738 27 E HN 0.639 nan 8.360 nan 0.000 0.467 28 S N 0.557 116.186 115.700 -0.119 0.000 2.371 28 S HA -0.036 4.438 4.470 0.006 0.000 0.221 28 S C 1.986 176.442 174.600 -0.240 0.000 1.036 28 S CA 0.281 58.392 58.200 -0.147 0.000 0.965 28 S CB -0.024 63.094 63.200 -0.136 0.000 0.845 28 S HN 0.283 nan 8.310 nan 0.000 0.475 29 I N 1.102 121.393 120.570 -0.466 0.000 2.493 29 I HA -0.085 4.088 4.170 0.006 0.000 0.254 29 I C 2.003 177.906 176.117 -0.356 0.000 1.160 29 I CA 1.012 61.980 61.300 -0.554 0.000 1.445 29 I CB -0.073 37.282 38.000 -1.074 0.000 1.086 29 I HN 0.335 nan 8.210 nan 0.000 0.433 30 M N -0.203 119.237 119.600 -0.266 0.000 2.229 30 M HA -0.147 4.336 4.480 0.006 0.000 0.264 30 M C 2.301 178.588 176.300 -0.023 0.000 1.063 30 M CA 1.496 56.733 55.300 -0.106 0.000 1.114 30 M CB -1.104 31.390 32.600 -0.178 0.000 1.387 30 M HN 0.244 nan 8.290 nan 0.000 0.420 31 R N -0.363 120.121 120.500 -0.026 0.000 2.055 31 R HA -0.060 4.284 4.340 0.006 0.000 0.226 31 R C 2.316 178.601 176.300 -0.024 0.000 1.135 31 R CA 1.025 57.125 56.100 0.001 0.000 0.959 31 R CB -0.249 30.052 30.300 0.001 0.000 0.854 31 R HN 0.277 nan 8.270 nan 0.000 0.431 32 R N 0.552 121.013 120.500 -0.066 0.000 2.193 32 R HA -0.077 4.267 4.340 0.006 0.000 0.229 32 R C 1.150 177.421 176.300 -0.050 0.000 1.110 32 R CA 1.185 57.246 56.100 -0.065 0.000 0.988 32 R CB 0.168 30.406 30.300 -0.103 0.000 0.871 32 R HN -0.006 nan 8.270 nan 0.000 0.458 33 R N -0.443 120.028 120.500 -0.049 0.000 2.334 33 R HA 0.122 4.465 4.340 0.006 0.000 0.216 33 R C 0.658 176.961 176.300 0.005 0.000 0.905 33 R CA 0.626 56.715 56.100 -0.018 0.000 1.064 33 R CB 0.280 30.588 30.300 0.013 0.000 1.046 33 R HN 0.442 nan 8.270 nan 0.000 0.508 34 G N 1.785 110.591 108.800 0.011 0.000 2.273 34 G HA2 -0.246 3.717 3.960 0.006 0.000 0.280 34 G HA3 -0.246 3.717 3.960 0.006 0.000 0.280 34 G C 0.303 175.227 174.900 0.039 0.000 1.047 34 G CA 0.201 45.319 45.100 0.031 0.000 0.869 34 G HN 0.356 nan 8.290 nan 0.000 0.502 35 L N -0.190 121.052 121.223 0.031 0.000 2.978 35 L HA 0.320 4.664 4.340 0.006 0.000 0.239 35 L C 1.589 178.500 176.870 0.068 0.000 1.293 35 L CA 0.251 55.108 54.840 0.027 0.000 1.085 35 L CB 0.328 42.372 42.059 -0.025 0.000 1.432 35 L HN 0.194 nan 8.230 nan 0.000 0.512 36 T N -1.962 112.641 114.554 0.080 0.000 2.975 36 T HA 0.011 4.364 4.350 0.006 0.000 0.257 36 T C 1.763 176.527 174.700 0.107 0.000 1.003 36 T CA 0.679 62.842 62.100 0.105 0.000 0.932 36 T CB 0.431 69.365 68.868 0.111 0.000 1.087 36 T HN 0.501 nan 8.240 nan 0.000 0.512 37 S N 2.920 118.689 115.700 0.115 0.000 2.500 37 S HA 0.001 4.474 4.470 0.006 0.000 0.210 37 S C -1.970 172.729 174.600 0.164 0.000 1.101 37 S CA 0.339 58.657 58.200 0.196 0.000 1.272 37 S CB -1.946 61.365 63.200 0.186 0.000 1.071 37 S HN 0.276 nan 8.310 nan 0.000 0.397 38 P HA 0.385 nan 4.420 nan 0.000 0.279 38 P C -0.775 176.423 177.300 -0.169 0.000 1.239 38 P CA -0.826 62.064 63.100 -0.351 0.000 0.789 38 P CB 0.247 31.663 31.700 -0.472 0.000 0.933 39 c N 3.072 121.554 118.600 -0.197 0.000 2.638 39 c HA 0.089 4.662 4.570 0.006 0.000 0.410 39 c C 1.198 175.282 174.090 -0.010 0.000 1.404 39 c CA 0.110 56.414 56.329 -0.041 0.000 1.651 39 c CB -1.759 40.692 42.510 -0.098 0.000 2.495 39 c HN 0.554 nan 8.230 nan 0.000 0.606 40 Q N 2.295 122.149 119.800 0.089 0.000 2.311 40 Q HA 0.025 4.369 4.340 0.006 0.000 0.272 40 Q C 1.484 177.565 176.000 0.136 0.000 1.012 40 Q CA 0.408 56.249 55.803 0.062 0.000 0.891 40 Q CB 0.619 29.373 28.738 0.027 0.000 1.201 40 Q HN 0.826 nan 8.270 nan 0.000 0.391 41 D N 3.991 124.434 120.400 0.072 0.000 2.277 41 D HA -0.089 4.554 4.640 0.006 0.000 0.208 41 D C 0.198 176.581 176.300 0.138 0.000 0.962 41 D CA 0.628 54.689 54.000 0.100 0.000 0.865 41 D CB 0.392 41.212 40.800 0.033 0.000 0.939 41 D HN 0.468 nan 8.370 nan 0.000 0.510 42 I N -0.634 119.984 120.570 0.080 0.000 2.722 42 I HA 0.365 4.538 4.170 0.006 0.000 0.292 42 I C -2.078 174.020 176.117 -0.032 0.000 1.267 42 I CA -0.682 60.646 61.300 0.047 0.000 1.036 42 I CB 2.209 40.244 38.000 0.059 0.000 1.281 42 I HN -0.147 nan 8.210 nan 0.000 0.423 43 N N 3.179 121.813 118.700 -0.109 0.000 2.431 43 N HA 0.550 5.294 4.740 0.006 0.000 0.275 43 N C -1.868 173.463 175.510 -0.298 0.000 1.091 43 N CA -0.297 52.620 53.050 -0.222 0.000 0.922 43 N CB 2.375 40.650 38.487 -0.354 0.000 1.666 43 N HN 0.486 nan 8.380 nan 0.000 0.484 44 T N 2.372 116.708 114.554 -0.363 0.000 2.829 44 T HA 0.544 4.898 4.350 0.006 0.000 0.280 44 T C -1.106 173.261 174.700 -0.555 0.000 0.999 44 T CA -0.209 61.625 62.100 -0.443 0.000 0.983 44 T CB 0.365 68.831 68.868 -0.670 0.000 0.968 44 T HN 0.254 nan 8.240 nan 0.000 0.446 45 F N 1.855 121.652 119.950 -0.254 0.000 2.480 45 F HA 0.619 5.149 4.527 0.005 0.000 0.329 45 F C 0.266 175.758 175.800 -0.514 0.000 1.091 45 F CA -1.107 56.724 58.000 -0.282 0.000 0.972 45 F CB 1.061 39.972 39.000 -0.148 0.000 1.150 45 F HN 0.318 nan 8.300 nan 0.000 0.467 46 I N 3.456 123.866 120.570 -0.267 0.000 2.437 46 I HA 0.319 4.493 4.170 0.006 0.000 0.298 46 I C -0.220 175.738 176.117 -0.264 0.000 0.984 46 I CA -0.674 60.444 61.300 -0.304 0.000 1.214 46 I CB 1.079 38.965 38.000 -0.189 0.000 1.365 46 I HN 0.506 nan 8.210 nan 0.000 0.469 47 H N 3.209 122.380 119.070 0.168 0.000 2.676 47 H HA 0.811 5.370 4.556 0.006 0.000 0.352 47 H C 0.436 175.934 175.328 0.284 0.000 1.193 47 H CA -0.391 55.731 56.048 0.123 0.000 1.243 47 H CB 1.667 31.461 29.762 0.053 0.000 1.751 47 H HN 0.832 nan 8.280 nan 0.000 0.567 48 G N 0.861 109.878 108.800 0.362 0.000 2.428 48 G HA2 -0.192 3.772 3.960 0.006 0.000 0.202 48 G HA3 -0.192 3.772 3.960 0.006 0.000 0.202 48 G C -0.889 174.270 174.900 0.431 0.000 1.247 48 G CA -0.423 44.892 45.100 0.360 0.000 1.020 48 G HN 0.916 nan 8.290 nan 0.000 0.529 49 N N 0.045 118.964 118.700 0.365 0.000 2.472 49 N HA 0.589 5.333 4.740 0.006 0.000 0.289 49 N C 0.949 176.592 175.510 0.221 0.000 1.156 49 N CA -0.235 53.007 53.050 0.318 0.000 0.940 49 N CB 1.426 40.034 38.487 0.201 0.000 1.200 49 N HN 0.716 nan 8.380 nan 0.000 0.511 50 K N 0.293 120.724 120.400 0.052 0.000 2.057 50 K HA -0.149 4.175 4.320 0.006 0.000 0.206 50 K C 1.788 178.408 176.600 0.032 0.000 1.050 50 K CA 1.318 57.533 56.287 -0.120 0.000 0.935 50 K CB -0.194 32.219 32.500 -0.144 0.000 0.715 50 K HN 0.641 nan 8.250 nan 0.000 0.439 51 R N 1.274 121.817 120.500 0.072 0.000 2.096 51 R HA -0.146 4.197 4.340 0.006 0.000 0.240 51 R C 2.310 178.669 176.300 0.099 0.000 1.139 51 R CA 2.119 58.262 56.100 0.073 0.000 0.952 51 R CB -1.050 29.290 30.300 0.067 0.000 0.854 51 R HN 0.184 nan 8.270 nan 0.000 0.436 52 S N 0.858 116.651 115.700 0.156 0.000 2.428 52 S HA -0.017 4.456 4.470 0.006 0.000 0.230 52 S C 2.089 176.881 174.600 0.319 0.000 1.014 52 S CA 0.805 59.136 58.200 0.219 0.000 0.957 52 S CB -0.364 62.978 63.200 0.237 0.000 0.784 52 S HN 0.349 nan 8.310 nan 0.000 0.499 53 I N 1.184 121.901 120.570 0.245 0.000 2.233 53 I HA -0.087 4.087 4.170 0.006 0.000 0.243 53 I C 2.774 178.929 176.117 0.064 0.000 1.093 53 I CA 1.160 62.521 61.300 0.101 0.000 1.380 53 I CB -0.284 37.715 38.000 -0.001 0.000 1.067 53 I HN 0.241 nan 8.210 nan 0.000 0.413 54 K N 1.123 121.556 120.400 0.054 0.000 2.063 54 K HA -0.137 4.187 4.320 0.006 0.000 0.208 54 K C 2.016 178.609 176.600 -0.011 0.000 1.048 54 K CA 1.514 57.797 56.287 -0.008 0.000 0.928 54 K CB -0.217 32.268 32.500 -0.025 0.000 0.713 54 K HN 0.305 nan 8.250 nan 0.000 0.442 55 A N 0.517 123.358 122.820 0.035 0.000 2.248 55 A HA -0.069 4.255 4.320 0.006 0.000 0.210 55 A C 1.720 179.327 177.584 0.038 0.000 1.174 55 A CA 0.878 52.935 52.037 0.033 0.000 0.750 55 A CB -0.638 18.394 19.000 0.053 0.000 0.780 55 A HN 0.259 nan 8.150 nan 0.000 0.478 56 I N -1.302 119.295 120.570 0.045 0.000 2.928 56 I HA -0.197 3.976 4.170 0.006 0.000 0.266 56 I C 1.715 177.827 176.117 -0.007 0.000 1.234 56 I CA 0.355 61.678 61.300 0.038 0.000 1.483 56 I CB -0.158 37.862 38.000 0.033 0.000 1.097 56 I HN 0.366 nan 8.210 nan 0.000 0.455 57 c N 0.544 119.126 118.600 -0.031 0.000 2.495 57 c HA 0.039 4.613 4.570 0.006 0.000 0.275 57 c C 1.359 175.430 174.090 -0.032 0.000 1.392 57 c CA 0.044 56.344 56.329 -0.048 0.000 1.766 57 c CB -1.059 41.403 42.510 -0.081 0.000 1.933 57 c HN 0.418 nan 8.230 nan 0.000 0.519 58 E N 0.274 120.462 120.200 -0.020 0.000 2.302 58 E HA 0.159 4.513 4.350 0.006 0.000 0.255 58 E C 0.020 176.618 176.600 -0.004 0.000 1.099 58 E CA -0.382 56.010 56.400 -0.014 0.000 0.929 58 E CB 0.433 30.126 29.700 -0.012 0.000 1.203 58 E HN 0.251 nan 8.360 nan 0.000 0.459 59 N N 0.176 118.874 118.700 -0.003 0.000 2.515 59 N HA -0.110 4.634 4.740 0.006 0.000 0.185 59 N C 1.424 176.936 175.510 0.004 0.000 1.109 59 N CA 0.275 53.325 53.050 0.001 0.000 0.903 59 N CB 0.137 38.624 38.487 -0.000 0.000 0.969 59 N HN 0.323 nan 8.380 nan 0.000 0.450 60 K N 1.202 121.605 120.400 0.005 0.000 2.020 60 K HA -0.164 4.160 4.320 0.006 0.000 0.212 60 K C 0.923 177.531 176.600 0.014 0.000 1.050 60 K CA 1.615 57.907 56.287 0.008 0.000 0.929 60 K CB 0.065 32.571 32.500 0.010 0.000 0.714 60 K HN 0.037 nan 8.250 nan 0.000 0.443 61 N N -0.299 118.415 118.700 0.023 0.000 2.377 61 N HA 0.226 4.969 4.740 0.006 0.000 0.259 61 N C -1.362 174.173 175.510 0.042 0.000 1.332 61 N CA -0.014 53.056 53.050 0.035 0.000 0.877 61 N CB 1.570 40.094 38.487 0.062 0.000 1.299 61 N HN 0.323 nan 8.380 nan 0.000 0.501 62 G N -0.585 108.230 108.800 0.024 0.000 2.690 62 G HA2 0.492 4.456 3.960 0.006 0.000 0.291 62 G HA3 0.492 4.456 3.960 0.006 0.000 0.291 62 G C -1.475 173.433 174.900 0.015 0.000 1.403 62 G CA -0.687 44.424 45.100 0.020 0.000 0.864 62 G HN 0.227 nan 8.290 nan 0.000 0.480 63 N N 0.329 119.040 118.700 0.019 0.000 2.229 63 N HA 0.530 5.274 4.740 0.006 0.000 0.298 63 N C -2.912 172.626 175.510 0.048 0.000 1.114 63 N CA -1.423 51.644 53.050 0.029 0.000 0.776 63 N CB 3.485 41.994 38.487 0.036 0.000 1.501 63 N HN 0.178 nan 8.380 nan 0.000 0.474 64 P HA 0.067 nan 4.420 nan 0.000 0.269 64 P C -1.406 175.962 177.300 0.114 0.000 1.215 64 P CA 0.502 63.634 63.100 0.054 0.000 0.780 64 P CB 0.472 32.186 31.700 0.023 0.000 0.898 65 H N 0.700 119.760 119.070 -0.016 0.000 3.029 65 H HA 0.482 5.042 4.556 0.006 0.000 0.358 65 H C 0.417 175.735 175.328 -0.017 0.000 1.129 65 H CA -0.437 55.601 56.048 -0.017 0.000 1.230 65 H CB 0.904 30.656 29.762 -0.017 0.000 1.827 65 H HN 0.256 nan 8.280 nan 0.000 0.530 66 R N 1.331 121.532 120.500 -0.499 0.000 3.815 66 R HA -0.303 4.041 4.340 0.006 0.000 0.470 66 R C 1.000 177.223 176.300 -0.129 0.000 0.241 66 R CA 2.219 58.122 56.100 -0.329 0.000 1.481 66 R CB -1.152 28.962 30.300 -0.310 0.000 0.988 66 R HN 0.836 nan 8.270 nan 0.000 0.570 67 E N -0.038 120.115 120.200 -0.078 0.000 1.999 67 E HA -0.049 4.305 4.350 0.006 0.000 0.194 67 E C 0.736 177.320 176.600 -0.026 0.000 0.995 67 E CA 2.172 58.545 56.400 -0.045 0.000 0.825 67 E CB -0.157 29.521 29.700 -0.036 0.000 0.777 67 E HN 0.683 nan 8.360 nan 0.000 0.459 68 N N -0.486 118.207 118.700 -0.011 0.000 2.365 68 N HA 0.206 4.949 4.740 0.006 0.000 0.257 68 N C -0.462 175.059 175.510 0.017 0.000 1.287 68 N CA -0.131 52.916 53.050 -0.005 0.000 0.882 68 N CB 0.663 39.138 38.487 -0.020 0.000 1.250 68 N HN -0.007 nan 8.380 nan 0.000 0.507 69 L N 0.352 121.612 121.223 0.061 0.000 2.397 69 L HA 0.593 4.937 4.340 0.006 0.000 0.266 69 L C 0.377 177.305 176.870 0.097 0.000 1.040 69 L CA -1.101 53.797 54.840 0.097 0.000 0.800 69 L CB 0.883 43.055 42.059 0.188 0.000 1.324 69 L HN 0.009 nan 8.230 nan 0.000 0.469 70 R N 0.713 121.243 120.500 0.050 0.000 2.621 70 R HA 0.580 4.923 4.340 0.006 0.000 0.284 70 R C -1.439 174.826 176.300 -0.059 0.000 0.998 70 R CA -0.691 55.421 56.100 0.019 0.000 0.895 70 R CB 2.795 33.090 30.300 -0.008 0.000 1.195 70 R HN 0.498 nan 8.270 nan 0.000 0.450 71 I N 1.743 122.270 120.570 -0.073 0.000 2.404 71 I HA 0.215 4.389 4.170 0.006 0.000 0.293 71 I C 0.265 176.356 176.117 -0.044 0.000 0.992 71 I CA -0.250 60.954 61.300 -0.161 0.000 1.149 71 I CB 1.747 39.589 38.000 -0.264 0.000 1.315 71 I HN 0.740 nan 8.210 nan 0.000 0.446 72 S N 6.089 121.789 115.700 0.000 0.000 2.593 72 S HA 0.279 4.753 4.470 0.006 0.000 0.269 72 S C 0.656 175.276 174.600 0.032 0.000 1.334 72 S CA -0.459 57.788 58.200 0.077 0.000 1.015 72 S CB 1.482 64.843 63.200 0.268 0.000 0.912 72 S HN 0.734 nan 8.310 nan 0.000 0.541 73 K N 0.696 121.111 120.400 0.024 0.000 2.166 73 K HA 0.045 4.369 4.320 0.006 0.000 0.201 73 K C 1.089 177.659 176.600 -0.052 0.000 1.052 73 K CA 0.813 57.093 56.287 -0.012 0.000 0.969 73 K CB -0.095 32.401 32.500 -0.008 0.000 0.761 73 K HN 0.807 nan 8.250 nan 0.000 0.459 74 S N 0.207 115.856 115.700 -0.086 0.000 2.693 74 S HA 0.356 4.830 4.470 0.006 0.000 0.276 74 S C 0.075 174.490 174.600 -0.308 0.000 1.192 74 S CA -0.906 57.168 58.200 -0.210 0.000 0.994 74 S CB 1.858 64.880 63.200 -0.298 0.000 1.012 74 S HN -0.060 nan 8.310 nan 0.000 0.550 75 S N 0.379 115.813 115.700 -0.443 0.000 2.654 75 S HA 0.721 5.195 4.470 0.006 0.000 0.283 75 S C -1.112 173.101 174.600 -0.645 0.000 1.180 75 S CA -0.460 57.374 58.200 -0.609 0.000 1.021 75 S CB 0.124 62.592 63.200 -1.219 0.000 1.018 75 S HN 0.580 nan 8.310 nan 0.000 0.532 76 F N 0.628 120.440 119.950 -0.231 0.000 2.588 76 F HA 0.381 4.912 4.527 0.006 0.000 0.314 76 F C 0.307 176.241 175.800 0.224 0.000 1.069 76 F CA -0.993 57.047 58.000 0.068 0.000 0.931 76 F CB 1.337 40.375 39.000 0.064 0.000 1.260 76 F HN 0.274 nan 8.300 nan 0.000 0.465 77 Q N 1.696 121.828 119.800 0.553 0.000 2.314 77 Q HA 0.511 4.854 4.340 0.006 0.000 0.258 77 Q C -0.749 175.450 176.000 0.332 0.000 0.954 77 Q CA -0.067 56.030 55.803 0.491 0.000 0.890 77 Q CB 2.012 30.987 28.738 0.395 0.000 1.210 77 Q HN 0.542 nan 8.270 nan 0.000 0.410 78 V N 1.421 121.478 119.914 0.238 0.000 3.147 78 V HA 0.558 4.681 4.120 0.006 0.000 0.306 78 V C -1.082 175.041 176.094 0.049 0.000 1.209 78 V CA -0.490 61.788 62.300 -0.036 0.000 1.023 78 V CB 3.000 34.776 31.823 -0.079 0.000 1.059 78 V HN 0.854 nan 8.190 nan 0.000 0.435 79 T N 1.708 116.257 114.554 -0.008 0.000 2.928 79 T HA 0.487 4.840 4.350 0.006 0.000 0.296 79 T C -0.724 173.989 174.700 0.022 0.000 1.000 79 T CA -0.444 61.730 62.100 0.122 0.000 0.989 79 T CB 1.623 70.695 68.868 0.339 0.000 1.005 79 T HN 0.639 nan 8.240 nan 0.000 0.442 80 T N 2.254 116.800 114.554 -0.014 0.000 2.797 80 T HA 0.440 4.793 4.350 0.006 0.000 0.279 80 T C -0.221 174.500 174.700 0.036 0.000 0.991 80 T CA -0.435 61.628 62.100 -0.061 0.000 0.979 80 T CB 0.362 69.174 68.868 -0.093 0.000 0.943 80 T HN 0.725 nan 8.240 nan 0.000 0.444 81 c N 4.622 123.225 118.600 0.005 0.000 2.264 81 c HA 0.504 5.077 4.570 0.006 0.000 0.324 81 c C 0.462 174.580 174.090 0.046 0.000 1.267 81 c CA -1.159 55.163 56.329 -0.011 0.000 1.618 81 c CB -0.415 41.954 42.510 -0.235 0.000 2.278 81 c HN 0.737 nan 8.230 nan 0.000 0.499 82 K N 2.517 123.046 120.400 0.214 0.000 2.235 82 K HA 0.436 4.760 4.320 0.006 0.000 0.266 82 K C -0.488 176.369 176.600 0.428 0.000 0.980 82 K CA -0.694 55.753 56.287 0.267 0.000 0.849 82 K CB 1.928 34.531 32.500 0.173 0.000 1.098 82 K HN 0.526 nan 8.250 nan 0.000 0.445 83 L N 3.163 124.618 121.223 0.386 0.000 2.490 83 L HA -0.012 4.332 4.340 0.006 0.000 0.274 83 L C -0.302 176.607 176.870 0.065 0.000 1.201 83 L CA 0.699 55.590 54.840 0.085 0.000 0.869 83 L CB -0.078 41.995 42.059 0.025 0.000 1.123 83 L HN 0.589 nan 8.230 nan 0.000 0.484 84 H N 3.552 122.552 119.070 -0.118 0.000 2.658 84 H HA 0.630 5.189 4.556 0.006 0.000 0.337 84 H C 0.380 175.657 175.328 -0.084 0.000 1.009 84 H CA -0.074 55.938 56.048 -0.060 0.000 1.231 84 H CB 1.308 31.051 29.762 -0.031 0.000 1.508 84 H HN 0.705 nan 8.280 nan 0.000 0.517 85 G N 2.412 110.886 108.800 -0.543 0.000 2.367 85 G HA2 0.044 4.008 3.960 0.006 0.000 0.181 85 G HA3 0.044 4.008 3.960 0.006 0.000 0.181 85 G C 1.085 175.856 174.900 -0.214 0.000 1.000 85 G CA 0.497 45.352 45.100 -0.409 0.000 0.693 85 G HN 1.759 nan 8.290 nan 0.000 0.480 86 G N 0.074 108.774 108.800 -0.167 0.000 5.155 86 G HA2 -0.111 3.853 3.960 0.006 0.000 0.239 86 G HA3 -0.111 3.853 3.960 0.006 0.000 0.239 86 G C 1.033 175.869 174.900 -0.107 0.000 1.409 86 G CA 1.480 46.512 45.100 -0.113 0.000 0.927 86 G HN 2.206 nan 8.290 nan 0.000 0.710 87 S N 3.562 119.211 115.700 -0.085 0.000 2.784 87 S HA 0.321 4.794 4.470 0.006 0.000 0.322 87 S C -0.413 174.099 174.600 -0.147 0.000 1.234 87 S CA 0.490 58.652 58.200 -0.063 0.000 1.064 87 S CB 0.981 64.186 63.200 0.009 0.000 0.787 87 S HN 0.507 nan 8.310 nan 0.000 0.506 88 P HA 0.193 nan 4.420 nan 0.000 0.253 88 P C -0.727 176.151 177.300 -0.703 0.000 1.260 88 P CA 0.094 62.882 63.100 -0.520 0.000 0.800 88 P CB -0.140 31.162 31.700 -0.665 0.000 1.162 89 W N 1.113 122.401 121.300 -0.020 0.000 2.606 89 W HA 0.415 5.078 4.660 0.005 0.000 0.332 89 W C -2.131 174.373 176.519 -0.025 0.000 1.052 89 W CA -2.942 54.395 57.345 -0.014 0.000 1.223 89 W CB 0.519 29.973 29.460 -0.012 0.000 1.383 89 W HN -0.228 nan 8.180 nan 0.000 0.524 90 P HA -0.046 nan 4.420 nan 0.000 0.269 90 P C -2.017 175.341 177.300 0.097 0.000 1.211 90 P CA -0.502 62.671 63.100 0.121 0.000 0.781 90 P CB -0.219 31.553 31.700 0.121 0.000 0.877 91 P HA 0.075 nan 4.420 nan 0.000 0.271 91 P C -0.855 176.426 177.300 -0.033 0.000 1.220 91 P CA 0.019 63.129 63.100 0.017 0.000 0.768 91 P CB 0.303 32.009 31.700 0.010 0.000 0.848 92 c N 3.899 122.459 118.600 -0.067 0.000 2.349 92 c HA 0.204 4.778 4.570 0.006 0.000 0.348 92 c C 0.797 174.664 174.090 -0.373 0.000 1.223 92 c CA -0.371 55.812 56.329 -0.243 0.000 1.746 92 c CB -0.809 41.593 42.510 -0.180 0.000 2.360 92 c HN 0.501 nan 8.230 nan 0.000 0.533 93 Q N 2.231 121.794 119.800 -0.394 0.000 2.331 93 Q HA 0.369 4.712 4.340 0.006 0.000 0.257 93 Q C -1.226 174.549 176.000 -0.375 0.000 0.957 93 Q CA -0.005 55.650 55.803 -0.246 0.000 0.923 93 Q CB 1.346 30.077 28.738 -0.011 0.000 1.212 93 Q HN 0.686 nan 8.270 nan 0.000 0.443 94 Y N 1.030 121.364 120.300 0.056 0.000 2.468 94 Y HA 0.449 5.003 4.550 0.006 0.000 0.342 94 Y C 0.075 175.994 175.900 0.032 0.000 1.021 94 Y CA -0.882 57.250 58.100 0.054 0.000 1.079 94 Y CB 1.512 39.994 38.460 0.037 0.000 1.226 94 Y HN 0.407 nan 8.280 nan 0.000 0.460 95 R N 1.370 122.007 120.500 0.230 0.000 2.393 95 R HA 0.798 5.142 4.340 0.006 0.000 0.310 95 R C -0.988 175.397 176.300 0.141 0.000 0.968 95 R CA -0.494 55.678 56.100 0.119 0.000 0.867 95 R CB 1.170 31.518 30.300 0.080 0.000 1.124 95 R HN 0.795 nan 8.270 nan 0.000 0.450 96 A N 2.171 125.059 122.820 0.114 0.000 2.306 96 A HA 0.634 4.958 4.320 0.006 0.000 0.314 96 A C -0.776 176.861 177.584 0.089 0.000 1.164 96 A CA -0.383 51.725 52.037 0.118 0.000 0.822 96 A CB 1.213 20.299 19.000 0.142 0.000 1.130 96 A HN 0.630 nan 8.150 nan 0.000 0.496 97 T N 1.809 116.416 114.554 0.088 0.000 2.906 97 T HA 0.576 4.930 4.350 0.006 0.000 0.302 97 T C -0.060 174.685 174.700 0.075 0.000 1.002 97 T CA 0.055 62.201 62.100 0.076 0.000 0.988 97 T CB 1.182 70.100 68.868 0.083 0.000 0.972 97 T HN 1.095 nan 8.240 nan 0.000 0.447 98 A N 2.627 125.488 122.820 0.069 0.000 2.316 98 A HA 0.926 5.249 4.320 0.006 0.000 0.284 98 A C 0.619 178.266 177.584 0.105 0.000 1.115 98 A CA -0.282 51.801 52.037 0.077 0.000 0.812 98 A CB 0.546 19.571 19.000 0.042 0.000 1.064 98 A HN 1.024 nan 8.150 nan 0.000 0.489 99 G N -0.977 107.909 108.800 0.144 0.000 2.682 99 G HA2 0.587 4.551 3.960 0.006 0.000 0.290 99 G HA3 0.587 4.551 3.960 0.006 0.000 0.290 99 G C -1.828 173.253 174.900 0.302 0.000 1.425 99 G CA -0.409 44.810 45.100 0.198 0.000 0.807 99 G HN 1.075 nan 8.290 nan 0.000 0.482 100 F N 1.215 121.237 119.950 0.121 0.000 2.831 100 F HA 0.766 5.296 4.527 0.006 0.000 0.346 100 F C -0.274 175.601 175.800 0.126 0.000 1.224 100 F CA -0.770 57.302 58.000 0.119 0.000 1.048 100 F CB 1.283 40.329 39.000 0.077 0.000 1.339 100 F HN 0.943 nan 8.300 nan 0.000 0.514 101 R N 2.513 122.868 120.500 -0.241 0.000 2.789 101 R HA 0.433 4.776 4.340 0.006 0.000 0.279 101 R C -1.679 174.568 176.300 -0.088 0.000 1.010 101 R CA -1.057 54.905 56.100 -0.229 0.000 0.855 101 R CB 0.179 30.459 30.300 -0.033 0.000 1.312 101 R HN 0.433 nan 8.270 nan 0.000 0.479 102 N N 0.253 118.916 118.700 -0.062 0.000 2.424 102 N HA 0.424 5.167 4.740 0.006 0.000 0.257 102 N C -0.055 175.505 175.510 0.083 0.000 1.250 102 N CA -0.176 52.906 53.050 0.054 0.000 0.946 102 N CB 1.061 39.540 38.487 -0.013 0.000 1.175 102 N HN 0.769 nan 8.380 nan 0.000 0.477 103 V N -3.416 116.568 119.914 0.118 0.000 3.046 103 V HA 0.734 4.858 4.120 0.006 0.000 0.316 103 V C -0.546 175.501 176.094 -0.078 0.000 1.104 103 V CA -1.050 61.268 62.300 0.030 0.000 1.006 103 V CB 1.659 33.504 31.823 0.036 0.000 1.058 103 V HN 0.400 nan 8.190 nan 0.000 0.440 104 V N 3.400 123.236 119.914 -0.130 0.000 2.384 104 V HA 0.727 4.850 4.120 0.006 0.000 0.287 104 V C 0.080 176.119 176.094 -0.092 0.000 1.020 104 V CA 0.096 62.290 62.300 -0.176 0.000 0.850 104 V CB 1.310 32.975 31.823 -0.263 0.000 0.987 104 V HN 1.135 nan 8.190 nan 0.000 0.436 105 V N 2.278 122.148 119.914 -0.074 0.000 3.141 105 V HA 1.053 5.177 4.120 0.006 0.000 0.312 105 V C -0.166 175.920 176.094 -0.014 0.000 1.157 105 V CA -1.057 61.203 62.300 -0.067 0.000 1.041 105 V CB 2.053 33.775 31.823 -0.168 0.000 1.071 105 V HN 0.969 nan 8.190 nan 0.000 0.441 106 A N 0.354 123.180 122.820 0.010 0.000 2.318 106 A HA 0.807 5.130 4.320 0.006 0.000 0.324 106 A C -0.325 177.214 177.584 -0.075 0.000 1.170 106 A CA -0.394 51.648 52.037 0.009 0.000 0.810 106 A CB 0.909 19.938 19.000 0.047 0.000 1.198 106 A HN 1.104 nan 8.150 nan 0.000 0.484 107 c N 0.812 119.368 118.600 -0.073 0.000 2.397 107 c HA 0.801 5.374 4.570 0.006 0.000 0.343 107 c C 0.247 174.294 174.090 -0.072 0.000 1.188 107 c CA -0.344 55.926 56.329 -0.098 0.000 1.992 107 c CB 0.972 43.427 42.510 -0.092 0.000 2.358 107 c HN 0.910 nan 8.230 nan 0.000 0.518 108 E N 1.638 121.791 120.200 -0.079 0.000 2.334 108 E HA 0.202 4.556 4.350 0.006 0.000 0.280 108 E C -0.921 175.638 176.600 -0.068 0.000 0.899 108 E CA -0.212 56.154 56.400 -0.055 0.000 0.813 108 E CB 0.578 30.259 29.700 -0.031 0.000 1.318 108 E HN 0.775 nan 8.360 nan 0.000 0.399 109 N N 2.514 121.177 118.700 -0.060 0.000 2.758 109 N HA -0.201 4.543 4.740 0.006 0.000 0.248 109 N C 0.473 175.926 175.510 -0.097 0.000 1.076 109 N CA 1.304 54.314 53.050 -0.066 0.000 0.696 109 N CB -1.162 37.291 38.487 -0.056 0.000 0.979 109 N HN 0.989 nan 8.380 nan 0.000 0.550 110 G N -1.020 107.721 108.800 -0.097 0.000 2.168 110 G HA2 -0.300 3.664 3.960 0.006 0.000 0.257 110 G HA3 -0.300 3.664 3.960 0.006 0.000 0.257 110 G C -0.081 174.712 174.900 -0.179 0.000 0.997 110 G CA 0.827 45.858 45.100 -0.115 0.000 0.708 110 G HN 0.464 nan 8.290 nan 0.000 0.520 111 L N -0.470 120.629 121.223 -0.207 0.000 2.401 111 L HA 0.530 4.874 4.340 0.006 0.000 0.266 111 L C -2.476 174.257 176.870 -0.228 0.000 0.991 111 L CA -2.675 51.977 54.840 -0.314 0.000 0.818 111 L CB 2.622 44.384 42.059 -0.495 0.000 1.321 111 L HN -0.197 nan 8.230 nan 0.000 0.413 112 P HA 0.077 nan 4.420 nan 0.000 0.276 112 P C 0.188 177.185 177.300 -0.505 0.000 1.230 112 P CA -0.151 62.626 63.100 -0.538 0.000 0.776 112 P CB 1.057 32.200 31.700 -0.928 0.000 0.888 113 V N -0.519 119.165 119.914 -0.384 0.000 3.392 113 V HA 0.409 4.533 4.120 0.006 0.000 0.294 113 V C -0.268 175.904 176.094 0.130 0.000 1.561 113 V CA 0.142 62.414 62.300 -0.046 0.000 1.056 113 V CB -0.825 31.028 31.823 0.050 0.000 0.882 113 V HN 0.587 nan 8.190 nan 0.000 0.440 114 H N 0.023 119.016 119.070 -0.128 0.000 3.085 114 H HA 0.688 5.247 4.556 0.005 0.000 0.356 114 H C -2.102 173.254 175.328 0.047 0.000 1.178 114 H CA -0.561 55.527 56.048 0.066 0.000 1.214 114 H CB 1.973 31.749 29.762 0.024 0.000 1.881 114 H HN 0.233 nan 8.280 nan 0.000 0.538 115 L N 3.961 124.893 121.223 -0.485 0.000 2.333 115 L HA 0.334 4.677 4.340 0.006 0.000 0.280 115 L C -0.752 175.720 176.870 -0.662 0.000 1.004 115 L CA -0.566 54.002 54.840 -0.452 0.000 0.820 115 L CB 1.274 42.840 42.059 -0.820 0.000 1.247 115 L HN 0.898 nan 8.230 nan 0.000 0.416 116 D N 3.818 124.031 120.400 -0.311 0.000 2.336 116 D HA 0.061 4.705 4.640 0.006 0.000 0.249 116 D C 0.772 177.028 176.300 -0.074 0.000 1.213 116 D CA 0.015 53.933 54.000 -0.137 0.000 0.870 116 D CB 1.130 41.939 40.800 0.014 0.000 1.076 116 D HN 0.413 nan 8.370 nan 0.000 0.483 117 Q N 2.046 121.823 119.800 -0.039 0.000 2.435 117 Q HA -0.076 4.267 4.340 0.006 0.000 0.207 117 Q C 1.816 177.856 176.000 0.066 0.000 0.956 117 Q CA 0.514 56.359 55.803 0.070 0.000 0.917 117 Q CB -0.049 28.717 28.738 0.046 0.000 0.997 117 Q HN 0.687 nan 8.270 nan 0.000 0.497 118 S N 0.902 116.605 115.700 0.006 0.000 2.382 118 S HA -0.159 4.314 4.470 0.006 0.000 0.228 118 S C 1.915 176.460 174.600 -0.092 0.000 1.027 118 S CA 1.238 59.429 58.200 -0.015 0.000 0.991 118 S CB -0.801 62.398 63.200 -0.001 0.000 0.823 118 S HN 0.550 nan 8.310 nan 0.000 0.469 119 I N -3.037 117.385 120.570 -0.245 0.000 3.334 119 I HA 0.260 4.433 4.170 0.006 0.000 0.282 119 I C 1.045 176.825 176.117 -0.562 0.000 1.313 119 I CA 0.720 61.770 61.300 -0.416 0.000 1.396 119 I CB -0.517 37.144 38.000 -0.566 0.000 1.054 119 I HN 0.066 nan 8.210 nan 0.000 0.495 120 F N 0.610 120.549 119.950 -0.018 0.000 2.724 120 F HA 0.349 4.880 4.527 0.006 0.000 0.306 120 F C 1.685 177.488 175.800 0.004 0.000 1.100 120 F CA -0.491 57.504 58.000 -0.009 0.000 1.255 120 F CB -0.064 38.921 39.000 -0.026 0.000 1.072 120 F HN -0.150 nan 8.300 nan 0.000 0.589 121 R N 1.302 121.878 120.500 0.127 0.000 4.160 121 R HA 0.071 4.415 4.340 0.006 0.000 0.216 121 R C 0.208 176.548 176.300 0.067 0.000 2.009 121 R CA -0.107 56.048 56.100 0.092 0.000 1.664 121 R CB -0.459 29.876 30.300 0.059 0.000 1.216 121 R HN -0.220 nan 8.270 nan 0.000 0.648 122 R N 1.966 122.516 120.500 0.083 0.000 2.513 122 R HA -0.007 4.337 4.340 0.006 0.000 0.333 122 R C -1.900 174.434 176.300 0.057 0.000 0.925 122 R CA -0.754 55.383 56.100 0.061 0.000 1.072 122 R CB -0.171 30.181 30.300 0.087 0.000 0.914 122 R HN 0.329 nan 8.270 nan 0.000 0.408 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.122 63.100 0.037 0.000 0.800 123 P CB 0.000 31.717 31.700 0.028 0.000 0.726