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 3d3c_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPAARRRARE CAVQALYSWQ LSQNDIADVE YQFLAEQDVK DVDVLYFREL DATA SEQUENCE LAGVATNTAY LDGLMKPYLS RLLEELGQVE KAVLRIALYE LSKRSDVPYK DATA SEQUENCE VAINEAIELA KSFGAEDSHK FVNGVLDKAA PVIRPNKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.582 176.600 -0.031 0.000 1.382 2 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 2 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 3 P HA 0.368 nan 4.420 nan 0.000 0.275 3 P C 0.207 177.498 177.300 -0.015 0.000 1.228 3 P CA -0.206 62.878 63.100 -0.027 0.000 0.786 3 P CB 1.294 32.974 31.700 -0.034 0.000 0.927 4 A N 1.893 124.712 122.820 -0.002 0.000 2.067 4 A HA -0.004 4.319 4.320 0.005 0.000 0.219 4 A C 2.010 179.608 177.584 0.024 0.000 1.158 4 A CA 1.567 53.611 52.037 0.011 0.000 0.661 4 A CB -1.163 17.843 19.000 0.010 0.000 0.801 4 A HN 0.618 nan 8.150 nan 0.000 0.452 5 A N -0.408 122.424 122.820 0.020 0.000 2.015 5 A HA -0.095 4.228 4.320 0.005 0.000 0.219 5 A C 2.182 179.804 177.584 0.063 0.000 1.163 5 A CA 1.555 53.615 52.037 0.037 0.000 0.646 5 A CB -0.356 18.662 19.000 0.030 0.000 0.806 5 A HN 0.526 nan 8.150 nan 0.000 0.448 6 R N -0.786 119.731 120.500 0.028 0.000 2.127 6 R HA 0.022 4.365 4.340 0.005 0.000 0.217 6 R C 2.378 178.740 176.300 0.104 0.000 1.074 6 R CA 1.045 57.160 56.100 0.026 0.000 0.991 6 R CB -0.192 30.010 30.300 -0.165 0.000 0.895 6 R HN 0.547 nan 8.270 nan 0.000 0.450 7 R N 0.137 120.680 120.500 0.072 0.000 2.081 7 R HA -0.078 4.265 4.340 0.005 0.000 0.235 7 R C 1.937 178.313 176.300 0.127 0.000 1.131 7 R CA 1.224 57.380 56.100 0.095 0.000 0.960 7 R CB -0.002 30.335 30.300 0.062 0.000 0.856 7 R HN 0.059 nan 8.270 nan 0.000 0.436 8 R N 0.307 120.874 120.500 0.111 0.000 2.081 8 R HA -0.074 4.269 4.340 0.005 0.000 0.235 8 R C 2.195 178.587 176.300 0.152 0.000 1.131 8 R CA 1.427 57.599 56.100 0.119 0.000 0.960 8 R CB -0.780 29.569 30.300 0.083 0.000 0.856 8 R HN 0.351 nan 8.270 nan 0.000 0.436 9 A N 1.264 124.196 122.820 0.187 0.000 1.940 9 A HA -0.178 4.145 4.320 0.005 0.000 0.219 9 A C 2.274 180.036 177.584 0.296 0.000 1.176 9 A CA 1.329 53.530 52.037 0.275 0.000 0.631 9 A CB -0.385 18.844 19.000 0.382 0.000 0.814 9 A HN 0.242 nan 8.150 nan 0.000 0.446 10 R N -0.407 120.246 120.500 0.255 0.000 2.073 10 R HA -0.128 4.215 4.340 0.005 0.000 0.234 10 R C 2.170 178.566 176.300 0.161 0.000 1.134 10 R CA 1.604 57.822 56.100 0.197 0.000 0.952 10 R CB -0.349 30.070 30.300 0.198 0.000 0.850 10 R HN 0.696 nan 8.270 nan 0.000 0.433 11 E N 0.027 120.346 120.200 0.198 0.000 2.058 11 E HA -0.220 4.133 4.350 0.005 0.000 0.194 11 E C 2.159 178.840 176.600 0.136 0.000 0.997 11 E CA 1.424 57.976 56.400 0.253 0.000 0.801 11 E CB -0.181 29.713 29.700 0.323 0.000 0.746 11 E HN 0.354 nan 8.360 nan 0.000 0.450 12 C N 0.725 120.110 119.300 0.143 0.000 2.425 12 C HA -0.076 4.387 4.460 0.005 0.000 0.277 12 C C 2.910 177.891 174.990 -0.016 0.000 1.280 12 C CA 0.768 59.812 59.018 0.043 0.000 1.744 12 C CB -0.954 26.721 27.740 -0.108 0.000 1.989 12 C HN 0.513 nan 8.230 nan 0.000 0.491 13 A N 0.186 123.098 122.820 0.152 0.000 1.930 13 A HA -0.064 4.259 4.320 0.005 0.000 0.217 13 A C 2.264 179.777 177.584 -0.119 0.000 1.175 13 A CA 1.868 53.884 52.037 -0.035 0.000 0.627 13 A CB -0.634 18.297 19.000 -0.116 0.000 0.815 13 A HN 0.360 nan 8.150 nan 0.000 0.443 14 V N 0.087 119.929 119.914 -0.120 0.000 2.255 14 V HA -0.363 3.760 4.120 0.005 0.000 0.247 14 V C 2.681 178.642 176.094 -0.220 0.000 1.051 14 V CA 2.427 64.607 62.300 -0.200 0.000 1.018 14 V CB -0.979 30.617 31.823 -0.378 0.000 0.641 14 V HN 0.661 nan 8.190 nan 0.000 0.445 15 Q N -0.334 119.293 119.800 -0.287 0.000 2.050 15 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 15 Q C 2.404 178.423 176.000 0.030 0.000 0.980 15 Q CA 1.818 57.539 55.803 -0.136 0.000 0.840 15 Q CB -0.417 28.332 28.738 0.018 0.000 0.898 15 Q HN 0.680 nan 8.270 nan 0.000 0.424 16 A N 0.534 123.276 122.820 -0.129 0.000 1.898 16 A HA -0.140 4.184 4.320 0.005 0.000 0.216 16 A C 1.981 179.586 177.584 0.034 0.000 1.181 16 A CA 0.894 52.878 52.037 -0.088 0.000 0.620 16 A CB -0.416 18.397 19.000 -0.312 0.000 0.819 16 A HN 0.224 nan 8.150 nan 0.000 0.442 17 L N -1.582 119.636 121.223 -0.009 0.000 2.046 17 L HA -0.147 4.196 4.340 0.005 0.000 0.208 17 L C 2.305 179.311 176.870 0.228 0.000 1.077 17 L CA 1.883 56.789 54.840 0.109 0.000 0.747 17 L CB -1.482 40.596 42.059 0.031 0.000 0.896 17 L HN 0.615 nan 8.230 nan 0.000 0.432 18 Y N -0.049 120.276 120.300 0.041 0.000 2.165 18 Y HA -0.303 4.250 4.550 0.005 0.000 0.286 18 Y C 2.683 178.621 175.900 0.064 0.000 1.155 18 Y CA 2.018 60.138 58.100 0.033 0.000 1.164 18 Y CB -0.100 38.348 38.460 -0.019 0.000 0.978 18 Y HN 0.165 nan 8.280 nan 0.000 0.513 19 S N -0.500 115.355 115.700 0.258 0.000 2.370 19 S HA -0.262 4.211 4.470 0.005 0.000 0.226 19 S C 1.491 176.165 174.600 0.124 0.000 1.033 19 S CA 1.442 59.758 58.200 0.192 0.000 1.011 19 S CB -0.881 62.465 63.200 0.245 0.000 0.852 19 S HN 0.790 nan 8.310 nan 0.000 0.457 20 W N 2.324 123.603 121.300 -0.035 0.000 2.388 20 W HA -0.069 4.594 4.660 0.005 0.000 0.294 20 W C 2.099 178.562 176.519 -0.093 0.000 1.212 20 W CA 1.062 58.373 57.345 -0.057 0.000 1.271 20 W CB -0.470 28.950 29.460 -0.066 0.000 1.126 20 W HN 0.281 nan 8.180 nan 0.000 0.535 21 Q N -0.449 119.205 119.800 -0.244 0.000 2.119 21 Q HA -0.177 4.166 4.340 0.005 0.000 0.201 21 Q C 2.106 177.858 176.000 -0.413 0.000 0.972 21 Q CA 1.359 56.887 55.803 -0.458 0.000 0.847 21 Q CB -0.345 28.207 28.738 -0.310 0.000 0.903 21 Q HN 0.255 nan 8.270 nan 0.000 0.433 22 L N -0.149 120.848 121.223 -0.376 0.000 2.221 22 L HA -0.005 4.338 4.340 0.005 0.000 0.202 22 L C 2.468 179.229 176.870 -0.181 0.000 1.074 22 L CA 1.464 56.114 54.840 -0.316 0.000 0.795 22 L CB -1.029 40.783 42.059 -0.411 0.000 0.960 22 L HN 0.262 nan 8.230 nan 0.000 0.458 23 S N -0.684 114.943 115.700 -0.122 0.000 2.377 23 S HA -0.164 4.309 4.470 0.005 0.000 0.223 23 S C 1.014 175.561 174.600 -0.087 0.000 1.030 23 S CA 0.311 58.475 58.200 -0.059 0.000 0.970 23 S CB -0.161 63.047 63.200 0.014 0.000 0.830 23 S HN 0.478 nan 8.310 nan 0.000 0.473 24 Q N 0.607 120.315 119.800 -0.154 0.000 2.494 24 Q HA -0.126 4.217 4.340 0.005 0.000 0.266 24 Q C -1.098 174.876 176.000 -0.043 0.000 1.053 24 Q CA 0.368 56.070 55.803 -0.169 0.000 1.029 24 Q CB -1.899 26.740 28.738 -0.165 0.000 1.423 24 Q HN 0.596 nan 8.270 nan 0.000 0.516 25 N N 2.382 121.098 118.700 0.026 0.000 2.508 25 N HA 0.053 4.796 4.740 0.005 0.000 0.264 25 N C -0.116 175.506 175.510 0.188 0.000 1.216 25 N CA 0.182 53.288 53.050 0.093 0.000 0.943 25 N CB 0.559 39.114 38.487 0.114 0.000 1.113 25 N HN 0.216 nan 8.380 nan 0.000 0.447 26 D N 0.427 120.926 120.400 0.165 0.000 2.372 26 D HA -0.046 4.597 4.640 0.005 0.000 0.243 26 D C 1.251 177.669 176.300 0.198 0.000 1.121 26 D CA -0.457 53.672 54.000 0.215 0.000 0.898 26 D CB 0.765 41.638 40.800 0.121 0.000 1.202 26 D HN 0.368 nan 8.370 nan 0.000 0.428 27 I N 2.547 123.188 120.570 0.118 0.000 2.315 27 I HA -0.229 3.944 4.170 0.005 0.000 0.251 27 I C 2.199 178.272 176.117 -0.074 0.000 1.125 27 I CA 1.918 63.122 61.300 -0.160 0.000 1.392 27 I CB -0.519 37.113 38.000 -0.614 0.000 1.065 27 I HN 0.606 nan 8.210 nan 0.000 0.424 28 A N -0.320 122.485 122.820 -0.025 0.000 1.902 28 A HA -0.233 4.090 4.320 0.005 0.000 0.217 28 A C 2.085 179.722 177.584 0.089 0.000 1.181 28 A CA 2.129 54.175 52.037 0.014 0.000 0.623 28 A CB -0.792 18.212 19.000 0.005 0.000 0.818 28 A HN 0.496 nan 8.150 nan 0.000 0.443 29 D N -0.347 120.111 120.400 0.096 0.000 2.123 29 D HA -0.072 4.571 4.640 0.005 0.000 0.200 29 D C 2.155 178.567 176.300 0.188 0.000 0.976 29 D CA 1.365 55.448 54.000 0.138 0.000 0.831 29 D CB -0.278 40.585 40.800 0.104 0.000 0.974 29 D HN 0.220 nan 8.370 nan 0.000 0.469 30 V N 1.582 121.596 119.914 0.167 0.000 2.255 30 V HA -0.253 3.870 4.120 0.005 0.000 0.247 30 V C 2.530 178.756 176.094 0.220 0.000 1.051 30 V CA 1.943 64.358 62.300 0.191 0.000 1.018 30 V CB -0.507 31.419 31.823 0.171 0.000 0.641 30 V HN 0.239 nan 8.190 nan 0.000 0.445 31 E N -0.791 119.499 120.200 0.150 0.000 2.031 31 E HA -0.289 4.064 4.350 0.005 0.000 0.193 31 E C 2.251 179.018 176.600 0.279 0.000 0.994 31 E CA 1.925 58.445 56.400 0.199 0.000 0.800 31 E CB -0.327 29.409 29.700 0.060 0.000 0.752 31 E HN 0.672 nan 8.360 nan 0.000 0.447 32 Y N 1.430 121.810 120.300 0.134 0.000 2.097 32 Y HA -0.269 4.284 4.550 0.005 0.000 0.282 32 Y C 2.403 178.378 175.900 0.126 0.000 1.152 32 Y CA 2.417 60.586 58.100 0.115 0.000 1.136 32 Y CB -0.180 38.323 38.460 0.071 0.000 0.975 32 Y HN 0.127 nan 8.280 nan 0.000 0.498 33 Q N -1.100 118.861 119.800 0.268 0.000 2.084 33 Q HA -0.224 4.119 4.340 0.005 0.000 0.202 33 Q C 2.191 178.242 176.000 0.085 0.000 0.978 33 Q CA 1.903 57.806 55.803 0.166 0.000 0.844 33 Q CB -0.503 28.354 28.738 0.198 0.000 0.898 33 Q HN 0.571 nan 8.270 nan 0.000 0.426 34 F N 1.142 121.117 119.950 0.043 0.000 2.069 34 F HA -0.221 4.309 4.527 0.005 0.000 0.298 34 F C 1.862 177.607 175.800 -0.092 0.000 1.113 34 F CA 1.350 59.358 58.000 0.013 0.000 1.214 34 F CB -0.051 39.020 39.000 0.117 0.000 0.978 34 F HN -0.033 nan 8.300 nan 0.000 0.474 35 L N -0.478 120.821 121.223 0.127 0.000 2.141 35 L HA -0.174 4.169 4.340 0.005 0.000 0.209 35 L C 2.636 179.389 176.870 -0.195 0.000 1.094 35 L CA 0.955 55.766 54.840 -0.047 0.000 0.763 35 L CB -0.967 41.090 42.059 -0.003 0.000 0.908 35 L HN 0.260 nan 8.230 nan 0.000 0.437 36 A N -0.349 122.306 122.820 -0.274 0.000 1.898 36 A HA -0.197 4.126 4.320 0.005 0.000 0.214 36 A C 2.248 179.720 177.584 -0.187 0.000 1.183 36 A CA 1.550 53.421 52.037 -0.275 0.000 0.622 36 A CB -0.245 18.536 19.000 -0.366 0.000 0.824 36 A HN 0.412 nan 8.150 nan 0.000 0.444 37 E N -0.796 119.288 120.200 -0.194 0.000 2.102 37 E HA -0.036 4.317 4.350 0.005 0.000 0.190 37 E C 0.371 176.829 176.600 -0.236 0.000 0.971 37 E CA 0.032 56.327 56.400 -0.176 0.000 0.821 37 E CB 0.024 29.639 29.700 -0.142 0.000 0.777 37 E HN 0.485 nan 8.360 nan 0.000 0.460 38 Q N 1.210 120.778 119.800 -0.386 0.000 2.312 38 Q HA 0.056 4.399 4.340 0.005 0.000 0.236 38 Q C -0.637 175.194 176.000 -0.280 0.000 0.965 38 Q CA -0.063 55.476 55.803 -0.440 0.000 0.894 38 Q CB 0.899 29.096 28.738 -0.901 0.000 1.225 38 Q HN 0.107 nan 8.270 nan 0.000 0.478 39 D N 1.351 121.627 120.400 -0.206 0.000 2.402 39 D HA 0.096 4.739 4.640 0.005 0.000 0.235 39 D C 0.160 176.391 176.300 -0.115 0.000 1.226 39 D CA -0.288 53.634 54.000 -0.130 0.000 0.918 39 D CB 0.162 40.909 40.800 -0.088 0.000 1.043 39 D HN 0.301 nan 8.370 nan 0.000 0.506 40 V N 2.267 122.113 119.914 -0.114 0.000 3.110 40 V HA 0.138 4.261 4.120 0.005 0.000 0.368 40 V C 1.801 177.866 176.094 -0.049 0.000 1.332 40 V CA -0.260 61.990 62.300 -0.084 0.000 1.287 40 V CB -0.416 31.338 31.823 -0.115 0.000 1.277 40 V HN 0.430 nan 8.190 nan 0.000 0.502 41 K N 1.974 122.349 120.400 -0.040 0.000 2.147 41 K HA -0.179 4.144 4.320 0.005 0.000 0.205 41 K C 1.024 177.618 176.600 -0.010 0.000 1.049 41 K CA 2.099 58.371 56.287 -0.025 0.000 0.936 41 K CB -0.201 32.285 32.500 -0.024 0.000 0.722 41 K HN 0.624 nan 8.250 nan 0.000 0.446 42 D N 0.686 121.083 120.400 -0.005 0.000 2.424 42 D HA 0.084 4.727 4.640 0.005 0.000 0.220 42 D C -0.245 176.067 176.300 0.020 0.000 1.150 42 D CA -0.443 53.562 54.000 0.008 0.000 0.831 42 D CB 0.308 41.114 40.800 0.009 0.000 0.981 42 D HN 0.002 nan 8.370 nan 0.000 0.500 43 V N 0.916 120.840 119.914 0.017 0.000 2.483 43 V HA 0.170 4.293 4.120 0.005 0.000 0.295 43 V C -0.018 176.110 176.094 0.057 0.000 1.035 43 V CA -0.963 61.358 62.300 0.035 0.000 0.896 43 V CB 1.837 33.658 31.823 -0.004 0.000 0.986 43 V HN 0.033 nan 8.190 nan 0.000 0.447 44 D N 3.644 124.104 120.400 0.099 0.000 2.367 44 D HA 0.092 4.735 4.640 0.005 0.000 0.255 44 D C 0.930 177.341 176.300 0.185 0.000 1.300 44 D CA 0.194 54.271 54.000 0.129 0.000 0.959 44 D CB 1.266 42.150 40.800 0.141 0.000 1.064 44 D HN 0.254 nan 8.370 nan 0.000 0.509 45 V N 4.918 124.914 119.914 0.137 0.000 2.358 45 V HA -0.209 3.914 4.120 0.005 0.000 0.246 45 V C 2.582 178.803 176.094 0.212 0.000 1.047 45 V CA 0.957 63.355 62.300 0.162 0.000 1.035 45 V CB -0.556 31.324 31.823 0.094 0.000 0.658 45 V HN 0.592 nan 8.190 nan 0.000 0.452 46 L N -1.055 120.265 121.223 0.163 0.000 1.990 46 L HA -0.280 4.063 4.340 0.005 0.000 0.213 46 L C 2.523 179.494 176.870 0.169 0.000 1.072 46 L CA 2.397 57.324 54.840 0.144 0.000 0.755 46 L CB -0.466 41.668 42.059 0.125 0.000 0.889 46 L HN 0.415 nan 8.230 nan 0.000 0.432 47 Y N -0.447 119.907 120.300 0.090 0.000 2.207 47 Y HA -0.352 4.201 4.550 0.005 0.000 0.287 47 Y C 2.257 178.206 175.900 0.082 0.000 1.156 47 Y CA 1.818 59.968 58.100 0.083 0.000 1.182 47 Y CB -0.483 38.029 38.460 0.087 0.000 0.979 47 Y HN 0.282 nan 8.280 nan 0.000 0.521 48 F N 0.744 120.690 119.950 -0.007 0.000 2.134 48 F HA -0.184 4.346 4.527 0.005 0.000 0.299 48 F C 2.226 177.913 175.800 -0.187 0.000 1.097 48 F CA 1.752 59.684 58.000 -0.112 0.000 1.264 48 F CB -0.355 38.621 39.000 -0.040 0.000 1.001 48 F HN -0.129 nan 8.300 nan 0.000 0.479 49 R N 0.389 120.799 120.500 -0.150 0.000 2.092 49 R HA -0.114 4.229 4.340 0.005 0.000 0.231 49 R C 2.053 178.150 176.300 -0.337 0.000 1.119 49 R CA 1.632 57.576 56.100 -0.259 0.000 0.970 49 R CB -0.662 29.617 30.300 -0.034 0.000 0.864 49 R HN 0.457 nan 8.270 nan 0.000 0.440 50 E N 0.791 120.823 120.200 -0.280 0.000 2.152 50 E HA -0.094 4.259 4.350 0.005 0.000 0.192 50 E C 2.092 178.384 176.600 -0.513 0.000 0.983 50 E CA 0.625 56.850 56.400 -0.291 0.000 0.818 50 E CB 0.005 29.621 29.700 -0.139 0.000 0.758 50 E HN 0.247 nan 8.360 nan 0.000 0.467 51 L N 0.255 121.092 121.223 -0.644 0.000 2.005 51 L HA -0.209 4.134 4.340 0.005 0.000 0.207 51 L C 2.273 178.703 176.870 -0.733 0.000 1.072 51 L CA 0.644 55.048 54.840 -0.728 0.000 0.744 51 L CB -0.271 41.429 42.059 -0.598 0.000 0.895 51 L HN 0.157 nan 8.230 nan 0.000 0.433 52 L N -0.142 120.641 121.223 -0.733 0.000 1.970 52 L HA -0.238 4.105 4.340 0.005 0.000 0.212 52 L C 2.767 179.254 176.870 -0.638 0.000 1.071 52 L CA 2.196 56.612 54.840 -0.706 0.000 0.751 52 L CB -1.123 40.468 42.059 -0.780 0.000 0.889 52 L HN 0.223 nan 8.230 nan 0.000 0.432 53 A N -0.564 121.933 122.820 -0.539 0.000 1.873 53 A HA -0.211 4.112 4.320 0.005 0.000 0.218 53 A C 2.420 179.729 177.584 -0.459 0.000 1.193 53 A CA 2.120 53.902 52.037 -0.426 0.000 0.629 53 A CB -1.594 17.225 19.000 -0.302 0.000 0.826 53 A HN 0.485 nan 8.150 nan 0.000 0.447 54 G N -0.800 107.618 108.800 -0.637 0.000 2.476 54 G HA2 -0.163 3.800 3.960 0.005 0.000 0.218 54 G HA3 -0.163 3.800 3.960 0.005 0.000 0.218 54 G C 1.543 176.070 174.900 -0.621 0.000 1.164 54 G CA 1.477 46.057 45.100 -0.867 0.000 0.768 54 G HN 0.365 nan 8.290 nan 0.000 0.560 55 V N 1.456 120.993 119.914 -0.628 0.000 2.283 55 V HA -0.056 4.067 4.120 0.005 0.000 0.243 55 V C 3.344 179.243 176.094 -0.326 0.000 1.039 55 V CA 1.987 64.075 62.300 -0.354 0.000 1.016 55 V CB -0.953 30.682 31.823 -0.313 0.000 0.650 55 V HN 0.476 nan 8.190 nan 0.000 0.449 56 A N 0.008 122.477 122.820 -0.585 0.000 1.978 56 A HA -0.236 4.087 4.320 0.005 0.000 0.220 56 A C 2.326 179.746 177.584 -0.273 0.000 1.170 56 A CA 2.611 54.195 52.037 -0.755 0.000 0.636 56 A CB -0.866 17.493 19.000 -1.068 0.000 0.810 56 A HN 0.559 nan 8.150 nan 0.000 0.448 57 T N -0.166 114.256 114.554 -0.221 0.000 2.978 57 T HA 0.008 4.361 4.350 0.005 0.000 0.262 57 T C 1.045 175.731 174.700 -0.024 0.000 1.063 57 T CA 0.976 63.015 62.100 -0.102 0.000 1.140 57 T CB -0.111 68.688 68.868 -0.115 0.000 0.886 57 T HN 0.463 nan 8.240 nan 0.000 0.470 58 N N 0.919 119.615 118.700 -0.007 0.000 2.401 58 N HA 0.157 4.900 4.740 0.005 0.000 0.264 58 N C 0.793 176.401 175.510 0.164 0.000 1.238 58 N CA 0.058 53.162 53.050 0.091 0.000 0.889 58 N CB 0.655 39.218 38.487 0.125 0.000 1.196 58 N HN 0.268 nan 8.380 nan 0.000 0.511 59 T N 0.524 115.158 114.554 0.134 0.000 2.643 59 T HA -0.138 4.215 4.350 0.005 0.000 0.264 59 T C 2.141 176.926 174.700 0.141 0.000 1.045 59 T CA 1.564 63.760 62.100 0.160 0.000 1.155 59 T CB -0.082 68.931 68.868 0.240 0.000 0.863 59 T HN 0.328 nan 8.240 nan 0.000 0.420 60 A N 0.678 123.577 122.820 0.132 0.000 1.908 60 A HA -0.149 4.174 4.320 0.005 0.000 0.218 60 A C 2.148 179.803 177.584 0.117 0.000 1.181 60 A CA 1.910 54.010 52.037 0.104 0.000 0.627 60 A CB -1.148 17.908 19.000 0.093 0.000 0.818 60 A HN 0.650 nan 8.150 nan 0.000 0.445 61 Y N 0.334 120.659 120.300 0.042 0.000 2.200 61 Y HA -0.119 4.435 4.550 0.006 0.000 0.290 61 Y C 1.923 177.854 175.900 0.050 0.000 1.137 61 Y CA 1.863 59.988 58.100 0.041 0.000 1.163 61 Y CB -0.202 38.283 38.460 0.042 0.000 0.988 61 Y HN 0.210 nan 8.280 nan 0.000 0.518 62 L N -0.127 121.135 121.223 0.066 0.000 2.093 62 L HA -0.185 4.158 4.340 0.005 0.000 0.208 62 L C 1.944 178.787 176.870 -0.044 0.000 1.085 62 L CA 1.283 56.116 54.840 -0.012 0.000 0.755 62 L CB -0.558 41.578 42.059 0.127 0.000 0.904 62 L HN 0.204 nan 8.230 nan 0.000 0.435 63 D N 0.265 120.665 120.400 -0.001 0.000 2.178 63 D HA -0.125 4.518 4.640 0.005 0.000 0.202 63 D C 2.159 178.431 176.300 -0.046 0.000 0.974 63 D CA 1.433 55.433 54.000 -0.001 0.000 0.841 63 D CB -0.311 40.502 40.800 0.022 0.000 0.953 63 D HN 0.337 nan 8.370 nan 0.000 0.478 64 G N 0.844 109.591 108.800 -0.088 0.000 2.432 64 G HA2 -0.190 3.773 3.960 0.005 0.000 0.219 64 G HA3 -0.190 3.773 3.960 0.005 0.000 0.219 64 G C 1.703 176.510 174.900 -0.154 0.000 1.135 64 G CA 0.253 45.281 45.100 -0.119 0.000 0.767 64 G HN 0.273 nan 8.290 nan 0.000 0.550 65 L N -0.611 120.497 121.223 -0.192 0.000 2.291 65 L HA 0.189 4.532 4.340 0.005 0.000 0.214 65 L C 2.746 179.635 176.870 0.031 0.000 1.120 65 L CA 0.506 55.278 54.840 -0.114 0.000 0.799 65 L CB -0.169 41.794 42.059 -0.161 0.000 0.925 65 L HN 0.226 nan 8.230 nan 0.000 0.446 66 M N -0.907 118.696 119.600 0.005 0.000 2.552 66 M HA -0.057 4.426 4.480 0.005 0.000 0.264 66 M C 2.153 178.451 176.300 -0.003 0.000 1.159 66 M CA 0.888 56.240 55.300 0.087 0.000 1.176 66 M CB 0.249 32.882 32.600 0.055 0.000 1.327 66 M HN 0.033 nan 8.290 nan 0.000 0.481 67 K N 0.658 121.004 120.400 -0.090 0.000 2.034 67 K HA -0.195 4.128 4.320 0.005 0.000 0.214 67 K C -0.989 175.479 176.600 -0.220 0.000 1.051 67 K CA 1.822 58.040 56.287 -0.115 0.000 0.931 67 K CB -1.314 31.126 32.500 -0.101 0.000 0.715 67 K HN 0.267 nan 8.250 nan 0.000 0.446 68 P HA -0.135 nan 4.420 nan 0.000 0.226 68 P C 0.156 177.136 177.300 -0.533 0.000 1.146 68 P CA 1.219 63.972 63.100 -0.578 0.000 0.773 68 P CB 0.029 31.210 31.700 -0.865 0.000 0.772 69 Y N -2.506 117.779 120.300 -0.025 0.000 2.481 69 Y HA 0.268 4.821 4.550 0.005 0.000 0.247 69 Y C 1.753 177.626 175.900 -0.044 0.000 1.151 69 Y CA -0.224 57.849 58.100 -0.045 0.000 1.238 69 Y CB -0.761 37.653 38.460 -0.077 0.000 1.179 69 Y HN -0.141 nan 8.280 nan 0.000 0.524 70 L N -1.539 119.735 121.223 0.085 0.000 2.341 70 L HA -0.014 4.330 4.340 0.005 0.000 0.214 70 L C 1.533 178.516 176.870 0.188 0.000 1.115 70 L CA 0.798 55.734 54.840 0.161 0.000 0.820 70 L CB -0.116 42.038 42.059 0.158 0.000 0.944 70 L HN 0.187 nan 8.230 nan 0.000 0.452 71 S N -0.648 115.115 115.700 0.106 0.000 3.084 71 S HA -0.199 4.274 4.470 0.005 0.000 0.277 71 S C 0.437 175.083 174.600 0.078 0.000 1.295 71 S CA 1.536 59.793 58.200 0.094 0.000 1.170 71 S CB -0.522 62.757 63.200 0.131 0.000 1.412 71 S HN 0.735 nan 8.310 nan 0.000 0.669 72 R N -0.753 119.792 120.500 0.074 0.000 2.835 72 R HA 0.470 4.813 4.340 0.005 0.000 0.271 72 R C -1.331 174.991 176.300 0.037 0.000 1.013 72 R CA -0.928 55.201 56.100 0.049 0.000 0.876 72 R CB 0.051 30.381 30.300 0.049 0.000 1.348 72 R HN 0.242 nan 8.270 nan 0.000 0.453 73 L N 2.220 123.455 121.223 0.020 0.000 2.416 73 L HA 0.089 4.432 4.340 0.005 0.000 0.272 73 L C 1.721 178.602 176.870 0.019 0.000 1.161 73 L CA -0.245 54.602 54.840 0.011 0.000 0.845 73 L CB 0.965 43.024 42.059 -0.001 0.000 1.119 73 L HN 0.665 nan 8.230 nan 0.000 0.464 74 L N 2.914 124.147 121.223 0.016 0.000 2.127 74 L HA -0.192 4.151 4.340 0.005 0.000 0.211 74 L C 1.814 178.692 176.870 0.013 0.000 1.089 74 L CA 1.795 56.650 54.840 0.025 0.000 0.757 74 L CB -0.202 41.866 42.059 0.015 0.000 0.899 74 L HN 0.664 nan 8.230 nan 0.000 0.434 75 E N -0.882 119.315 120.200 -0.004 0.000 2.476 75 E HA -0.029 4.324 4.350 0.005 0.000 0.191 75 E C 1.030 177.617 176.600 -0.021 0.000 1.064 75 E CA 0.073 56.462 56.400 -0.018 0.000 0.866 75 E CB 0.142 29.826 29.700 -0.027 0.000 0.952 75 E HN 0.321 nan 8.360 nan 0.000 0.492 76 E N -0.247 119.944 120.200 -0.015 0.000 2.558 76 E HA 0.039 4.392 4.350 0.005 0.000 0.205 76 E C 0.934 177.510 176.600 -0.041 0.000 1.006 76 E CA -0.120 56.264 56.400 -0.027 0.000 0.961 76 E CB 0.431 30.116 29.700 -0.026 0.000 1.044 76 E HN 0.229 nan 8.360 nan 0.000 0.465 77 L N 0.445 121.655 121.223 -0.021 0.000 2.072 77 L HA 0.135 4.478 4.340 0.005 0.000 0.205 77 L C 0.727 177.562 176.870 -0.058 0.000 1.079 77 L CA 1.864 56.689 54.840 -0.024 0.000 0.752 77 L CB -0.127 41.964 42.059 0.053 0.000 0.906 77 L HN 0.202 nan 8.230 nan 0.000 0.436 78 G N -0.871 107.918 108.800 -0.018 0.000 3.367 78 G HA2 -0.119 3.844 3.960 0.005 0.000 0.686 78 G HA3 -0.119 3.844 3.960 0.005 0.000 0.686 78 G C 0.066 175.004 174.900 0.063 0.000 1.146 78 G CA -0.075 45.031 45.100 0.010 0.000 0.913 78 G HN 0.117 nan 8.290 nan 0.000 0.554 79 Q N 1.054 120.913 119.800 0.098 0.000 2.050 79 Q HA -0.097 4.246 4.340 0.005 0.000 0.202 79 Q C 2.974 179.104 176.000 0.217 0.000 0.980 79 Q CA 1.889 57.767 55.803 0.125 0.000 0.840 79 Q CB -0.368 28.428 28.738 0.096 0.000 0.898 79 Q HN 0.719 nan 8.270 nan 0.000 0.424 80 V N 1.426 121.493 119.914 0.255 0.000 2.255 80 V HA -0.274 3.849 4.120 0.005 0.000 0.247 80 V C 2.190 178.375 176.094 0.152 0.000 1.051 80 V CA 2.124 64.537 62.300 0.188 0.000 1.018 80 V CB -0.547 31.359 31.823 0.138 0.000 0.641 80 V HN 0.366 nan 8.190 nan 0.000 0.445 81 E N -0.267 120.019 120.200 0.144 0.000 2.097 81 E HA -0.292 4.061 4.350 0.005 0.000 0.196 81 E C 2.246 178.938 176.600 0.154 0.000 1.000 81 E CA 1.747 58.243 56.400 0.160 0.000 0.804 81 E CB -0.201 29.595 29.700 0.159 0.000 0.740 81 E HN 0.519 nan 8.360 nan 0.000 0.454 82 K N 0.288 120.766 120.400 0.131 0.000 2.026 82 K HA -0.153 4.170 4.320 0.005 0.000 0.208 82 K C 2.080 178.746 176.600 0.110 0.000 1.048 82 K CA 1.287 57.642 56.287 0.114 0.000 0.929 82 K CB -0.144 32.406 32.500 0.083 0.000 0.713 82 K HN 0.128 nan 8.250 nan 0.000 0.439 83 A N 0.495 123.382 122.820 0.113 0.000 1.877 83 A HA -0.131 4.192 4.320 0.005 0.000 0.216 83 A C 2.268 179.899 177.584 0.078 0.000 1.186 83 A CA 1.785 53.880 52.037 0.096 0.000 0.620 83 A CB -0.810 18.249 19.000 0.098 0.000 0.822 83 A HN 0.178 nan 8.150 nan 0.000 0.443 84 V N 0.001 119.971 119.914 0.094 0.000 2.287 84 V HA -0.286 3.837 4.120 0.005 0.000 0.248 84 V C 2.603 178.752 176.094 0.093 0.000 1.053 84 V CA 2.167 64.526 62.300 0.099 0.000 1.027 84 V CB -0.749 31.153 31.823 0.131 0.000 0.646 84 V HN 0.572 nan 8.190 nan 0.000 0.447 85 L N -0.870 120.413 121.223 0.100 0.000 2.056 85 L HA -0.159 4.184 4.340 0.005 0.000 0.207 85 L C 2.729 179.646 176.870 0.077 0.000 1.078 85 L CA 1.567 56.458 54.840 0.084 0.000 0.749 85 L CB -0.546 41.571 42.059 0.096 0.000 0.901 85 L HN 0.202 nan 8.230 nan 0.000 0.433 86 R N -0.037 120.513 120.500 0.083 0.000 2.091 86 R HA -0.151 4.192 4.340 0.005 0.000 0.238 86 R C 2.272 178.625 176.300 0.089 0.000 1.136 86 R CA 1.438 57.587 56.100 0.083 0.000 0.959 86 R CB -0.388 29.960 30.300 0.080 0.000 0.856 86 R HN 0.314 nan 8.270 nan 0.000 0.437 87 I N 0.258 120.870 120.570 0.069 0.000 2.179 87 I HA -0.277 3.896 4.170 0.005 0.000 0.242 87 I C 2.583 178.778 176.117 0.130 0.000 1.088 87 I CA 1.317 62.666 61.300 0.082 0.000 1.357 87 I CB -0.406 37.626 38.000 0.053 0.000 1.051 87 I HN 0.213 nan 8.210 nan 0.000 0.409 88 A N 0.919 123.793 122.820 0.090 0.000 1.883 88 A HA -0.174 4.149 4.320 0.005 0.000 0.217 88 A C 2.272 179.885 177.584 0.049 0.000 1.186 88 A CA 1.553 53.625 52.037 0.058 0.000 0.624 88 A CB -0.924 18.089 19.000 0.022 0.000 0.822 88 A HN 0.402 nan 8.150 nan 0.000 0.444 89 L N -2.216 119.046 121.223 0.065 0.000 2.141 89 L HA -0.148 4.195 4.340 0.005 0.000 0.209 89 L C 2.558 179.491 176.870 0.104 0.000 1.094 89 L CA 1.448 56.324 54.840 0.059 0.000 0.763 89 L CB -0.652 41.438 42.059 0.052 0.000 0.908 89 L HN 0.584 nan 8.230 nan 0.000 0.437 90 Y N 1.328 121.650 120.300 0.036 0.000 2.145 90 Y HA -0.269 4.284 4.550 0.005 0.000 0.286 90 Y C 2.432 178.359 175.900 0.045 0.000 1.145 90 Y CA 1.762 59.886 58.100 0.040 0.000 1.148 90 Y CB -0.150 38.303 38.460 -0.011 0.000 0.981 90 Y HN 0.183 nan 8.280 nan 0.000 0.507 91 E N 0.119 120.295 120.200 -0.040 0.000 2.047 91 E HA -0.199 4.154 4.350 0.005 0.000 0.191 91 E C 2.259 178.802 176.600 -0.094 0.000 0.987 91 E CA 1.487 57.835 56.400 -0.086 0.000 0.799 91 E CB -0.345 29.405 29.700 0.083 0.000 0.752 91 E HN 0.477 nan 8.360 nan 0.000 0.449 92 L N 1.004 122.200 121.223 -0.045 0.000 2.012 92 L HA -0.206 4.137 4.340 0.005 0.000 0.210 92 L C 2.638 179.500 176.870 -0.015 0.000 1.073 92 L CA 1.622 56.447 54.840 -0.025 0.000 0.748 92 L CB -0.400 41.640 42.059 -0.031 0.000 0.891 92 L HN 0.198 nan 8.230 nan 0.000 0.431 93 S N -2.125 113.561 115.700 -0.024 0.000 2.503 93 S HA 0.055 4.528 4.470 0.005 0.000 0.217 93 S C 1.560 176.126 174.600 -0.056 0.000 0.999 93 S CA 0.051 58.264 58.200 0.021 0.000 0.914 93 S CB 0.237 63.528 63.200 0.152 0.000 0.782 93 S HN 0.293 nan 8.310 nan 0.000 0.520 94 K N -0.007 120.261 120.400 -0.221 0.000 2.529 94 K HA 0.284 4.607 4.320 0.005 0.000 0.215 94 K C -0.408 176.022 176.600 -0.284 0.000 1.286 94 K CA -0.031 56.070 56.287 -0.310 0.000 0.997 94 K CB 0.820 32.983 32.500 -0.561 0.000 1.063 94 K HN 0.099 nan 8.250 nan 0.000 0.590 95 R N 1.515 121.873 120.500 -0.237 0.000 2.335 95 R HA 0.298 4.641 4.340 0.005 0.000 0.302 95 R C 0.528 176.808 176.300 -0.033 0.000 1.147 95 R CA -0.181 55.857 56.100 -0.102 0.000 1.111 95 R CB 0.797 31.075 30.300 -0.035 0.000 1.122 95 R HN -0.075 nan 8.270 nan 0.000 0.557 96 S N 1.041 116.729 115.700 -0.020 0.000 2.419 96 S HA -0.161 4.312 4.470 0.005 0.000 0.235 96 S C 1.199 175.802 174.600 0.005 0.000 1.019 96 S CA 1.556 59.755 58.200 -0.002 0.000 0.982 96 S CB 0.010 63.209 63.200 -0.001 0.000 0.789 96 S HN 0.628 nan 8.310 nan 0.000 0.490 97 D N 1.059 121.463 120.400 0.006 0.000 2.363 97 D HA -0.021 4.622 4.640 0.005 0.000 0.226 97 D C 0.030 176.324 176.300 -0.011 0.000 1.020 97 D CA 0.250 54.249 54.000 -0.001 0.000 0.892 97 D CB -0.091 40.709 40.800 0.000 0.000 0.900 97 D HN 0.187 nan 8.370 nan 0.000 0.531 98 V N 1.897 121.814 119.914 0.005 0.000 2.378 98 V HA 0.290 4.413 4.120 0.005 0.000 0.288 98 V C -2.324 173.785 176.094 0.025 0.000 1.016 98 V CA -1.717 60.588 62.300 0.008 0.000 0.840 98 V CB 1.747 33.592 31.823 0.037 0.000 0.994 98 V HN -0.086 nan 8.190 nan 0.000 0.431 99 P HA 0.132 nan 4.420 nan 0.000 0.271 99 P C 0.515 177.872 177.300 0.095 0.000 1.216 99 P CA -0.078 63.060 63.100 0.064 0.000 0.776 99 P CB 0.591 32.321 31.700 0.050 0.000 0.881 100 Y N 3.970 124.268 120.300 -0.004 0.000 2.003 100 Y HA -0.404 4.149 4.550 0.004 0.000 0.261 100 Y C 2.011 177.911 175.900 0.001 0.000 1.211 100 Y CA 2.217 60.315 58.100 -0.004 0.000 1.098 100 Y CB -0.383 38.072 38.460 -0.008 0.000 0.925 100 Y HN 0.288 nan 8.280 nan 0.000 0.498 101 K N -0.807 119.709 120.400 0.193 0.000 2.063 101 K HA -0.188 4.135 4.320 0.005 0.000 0.208 101 K C 1.956 178.561 176.600 0.008 0.000 1.048 101 K CA 1.801 58.144 56.287 0.093 0.000 0.928 101 K CB -0.538 32.032 32.500 0.117 0.000 0.713 101 K HN 0.250 nan 8.250 nan 0.000 0.442 102 V N 1.429 121.353 119.914 0.018 0.000 2.287 102 V HA -0.287 3.836 4.120 0.005 0.000 0.248 102 V C 2.397 178.487 176.094 -0.007 0.000 1.053 102 V CA 2.107 64.411 62.300 0.007 0.000 1.027 102 V CB -0.779 31.050 31.823 0.010 0.000 0.646 102 V HN 0.386 nan 8.190 nan 0.000 0.447 103 A N -0.259 122.544 122.820 -0.027 0.000 1.908 103 A HA -0.196 4.127 4.320 0.005 0.000 0.218 103 A C 2.192 179.739 177.584 -0.062 0.000 1.181 103 A CA 2.104 54.122 52.037 -0.032 0.000 0.627 103 A CB -0.544 18.422 19.000 -0.057 0.000 0.818 103 A HN 0.523 nan 8.150 nan 0.000 0.445 104 I N -0.714 119.776 120.570 -0.133 0.000 2.193 104 I HA -0.223 3.950 4.170 0.005 0.000 0.240 104 I C 2.429 178.520 176.117 -0.043 0.000 1.084 104 I CA 1.659 62.883 61.300 -0.126 0.000 1.365 104 I CB -0.404 37.468 38.000 -0.213 0.000 1.064 104 I HN 0.413 nan 8.210 nan 0.000 0.410 105 N N 0.714 119.399 118.700 -0.025 0.000 2.166 105 N HA -0.212 4.531 4.740 0.005 0.000 0.186 105 N C 1.816 177.337 175.510 0.017 0.000 1.019 105 N CA 1.296 54.347 53.050 0.002 0.000 0.856 105 N CB 0.064 38.554 38.487 0.006 0.000 0.993 105 N HN 0.183 nan 8.380 nan 0.000 0.426 106 E N 0.082 120.296 120.200 0.024 0.000 2.077 106 E HA -0.119 4.234 4.350 0.005 0.000 0.193 106 E C 1.917 178.557 176.600 0.067 0.000 0.989 106 E CA 1.048 57.477 56.400 0.049 0.000 0.800 106 E CB -0.489 29.249 29.700 0.062 0.000 0.746 106 E HN 0.505 nan 8.360 nan 0.000 0.452 107 A N 1.173 124.028 122.820 0.058 0.000 1.933 107 A HA -0.156 4.167 4.320 0.005 0.000 0.218 107 A C 2.321 179.960 177.584 0.092 0.000 1.175 107 A CA 1.091 53.174 52.037 0.076 0.000 0.628 107 A CB -0.642 18.388 19.000 0.051 0.000 0.814 107 A HN 0.163 nan 8.150 nan 0.000 0.444 108 I N -0.314 120.300 120.570 0.074 0.000 2.179 108 I HA -0.222 3.951 4.170 0.005 0.000 0.242 108 I C 2.381 178.537 176.117 0.066 0.000 1.088 108 I CA 1.347 62.704 61.300 0.095 0.000 1.357 108 I CB -0.253 37.789 38.000 0.071 0.000 1.051 108 I HN 0.291 nan 8.210 nan 0.000 0.409 109 E N 0.479 120.702 120.200 0.037 0.000 2.204 109 E HA -0.131 4.222 4.350 0.005 0.000 0.194 109 E C 2.326 178.957 176.600 0.052 0.000 0.989 109 E CA 0.984 57.392 56.400 0.014 0.000 0.824 109 E CB -0.139 29.567 29.700 0.010 0.000 0.756 109 E HN 0.516 nan 8.360 nan 0.000 0.477 110 L N 0.344 121.636 121.223 0.115 0.000 2.072 110 L HA -0.079 4.264 4.340 0.005 0.000 0.205 110 L C 2.492 179.502 176.870 0.234 0.000 1.079 110 L CA 1.014 55.981 54.840 0.212 0.000 0.752 110 L CB -0.425 41.769 42.059 0.226 0.000 0.906 110 L HN 0.039 nan 8.230 nan 0.000 0.436 111 A N -0.174 122.756 122.820 0.183 0.000 2.015 111 A HA -0.187 4.136 4.320 0.005 0.000 0.219 111 A C 2.302 179.982 177.584 0.160 0.000 1.163 111 A CA 1.422 53.575 52.037 0.193 0.000 0.646 111 A CB -0.262 18.863 19.000 0.208 0.000 0.806 111 A HN 0.304 nan 8.150 nan 0.000 0.448 112 K N -0.376 120.082 120.400 0.096 0.000 2.062 112 K HA -0.024 4.299 4.320 0.005 0.000 0.205 112 K C 2.313 178.889 176.600 -0.041 0.000 1.051 112 K CA 1.368 57.668 56.287 0.021 0.000 0.941 112 K CB -0.115 32.334 32.500 -0.085 0.000 0.719 112 K HN 0.420 nan 8.250 nan 0.000 0.440 113 S N 0.342 115.978 115.700 -0.108 0.000 2.357 113 S HA -0.025 4.448 4.470 0.005 0.000 0.221 113 S C 1.367 175.711 174.600 -0.427 0.000 1.031 113 S CA 1.136 59.128 58.200 -0.346 0.000 0.982 113 S CB -0.060 62.795 63.200 -0.574 0.000 0.853 113 S HN 0.178 nan 8.310 nan 0.000 0.458 114 F N 0.862 120.825 119.950 0.021 0.000 2.704 114 F HA 0.408 4.938 4.527 0.005 0.000 0.304 114 F C 1.329 177.134 175.800 0.009 0.000 1.094 114 F CA -0.445 57.556 58.000 0.003 0.000 1.275 114 F CB -0.037 38.962 39.000 -0.001 0.000 1.073 114 F HN 0.136 nan 8.300 nan 0.000 0.586 115 G N -0.238 108.663 108.800 0.169 0.000 2.601 115 G HA2 0.620 4.583 3.960 0.005 0.000 0.317 115 G HA3 0.620 4.583 3.960 0.005 0.000 0.317 115 G C -0.478 174.475 174.900 0.088 0.000 1.246 115 G CA -0.432 44.748 45.100 0.133 0.000 1.012 115 G HN 0.232 nan 8.290 nan 0.000 0.494 116 A N -0.652 122.211 122.820 0.072 0.000 2.475 116 A HA 0.307 4.630 4.320 0.005 0.000 0.239 116 A C 1.511 179.135 177.584 0.066 0.000 1.087 116 A CA 0.925 52.992 52.037 0.050 0.000 0.779 116 A CB 0.011 19.025 19.000 0.024 0.000 1.036 116 A HN 0.887 nan 8.150 nan 0.000 0.506 117 E N 0.368 120.600 120.200 0.053 0.000 2.068 117 E HA -0.264 4.089 4.350 0.005 0.000 0.207 117 E C 0.749 177.415 176.600 0.111 0.000 1.032 117 E CA 2.425 58.867 56.400 0.070 0.000 0.839 117 E CB -0.166 29.562 29.700 0.047 0.000 0.758 117 E HN 0.794 nan 8.360 nan 0.000 0.457 118 D N -0.850 119.581 120.400 0.052 0.000 2.460 118 D HA 0.104 4.747 4.640 0.005 0.000 0.229 118 D C 0.999 177.249 176.300 -0.082 0.000 1.170 118 D CA 0.150 54.131 54.000 -0.033 0.000 0.827 118 D CB 0.258 41.031 40.800 -0.045 0.000 0.973 118 D HN 0.055 nan 8.370 nan 0.000 0.496 119 S N 0.564 116.291 115.700 0.045 0.000 2.402 119 S HA -0.198 4.275 4.470 0.005 0.000 0.229 119 S C 1.823 176.494 174.600 0.119 0.000 1.021 119 S CA 1.077 59.331 58.200 0.090 0.000 0.974 119 S CB -0.456 62.819 63.200 0.126 0.000 0.800 119 S HN 0.650 nan 8.310 nan 0.000 0.484 120 H N 0.810 119.941 119.070 0.103 0.000 2.421 120 H HA 0.059 4.618 4.556 0.004 0.000 0.298 120 H C 1.745 177.123 175.328 0.083 0.000 1.087 120 H CA 1.226 57.326 56.048 0.087 0.000 1.330 120 H CB -0.523 29.273 29.762 0.056 0.000 1.388 120 H HN 0.393 nan 8.280 nan 0.000 0.526 121 K N 0.189 120.293 120.400 -0.492 0.000 2.032 121 K HA -0.147 4.176 4.320 0.005 0.000 0.209 121 K C 2.194 178.775 176.600 -0.032 0.000 1.048 121 K CA 1.623 57.765 56.287 -0.241 0.000 0.927 121 K CB -0.339 32.002 32.500 -0.267 0.000 0.712 121 K HN 0.183 nan 8.250 nan 0.000 0.441 122 F N 1.756 121.648 119.950 -0.097 0.000 2.102 122 F HA -0.216 4.313 4.527 0.003 0.000 0.298 122 F C 2.054 177.851 175.800 -0.005 0.000 1.105 122 F CA 1.123 59.102 58.000 -0.033 0.000 1.239 122 F CB -0.276 38.714 39.000 -0.017 0.000 0.991 122 F HN -0.284 nan 8.300 nan 0.000 0.474 123 V N 0.637 120.606 119.914 0.092 0.000 2.332 123 V HA -0.368 3.755 4.120 0.005 0.000 0.248 123 V C 2.231 178.285 176.094 -0.066 0.000 1.055 123 V CA 2.398 64.710 62.300 0.021 0.000 1.038 123 V CB -1.056 30.843 31.823 0.127 0.000 0.651 123 V HN 0.499 nan 8.190 nan 0.000 0.450 124 N N -0.078 118.604 118.700 -0.030 0.000 2.142 124 N HA -0.136 4.607 4.740 0.005 0.000 0.186 124 N C 1.976 177.424 175.510 -0.103 0.000 1.023 124 N CA 1.131 54.156 53.050 -0.042 0.000 0.852 124 N CB -0.281 38.215 38.487 0.015 0.000 0.998 124 N HN 0.482 nan 8.380 nan 0.000 0.424 125 G N 0.584 109.298 108.800 -0.142 0.000 2.446 125 G HA2 -0.217 3.746 3.960 0.005 0.000 0.217 125 G HA3 -0.217 3.746 3.960 0.005 0.000 0.217 125 G C 1.545 176.303 174.900 -0.237 0.000 1.168 125 G CA 0.906 45.900 45.100 -0.177 0.000 0.771 125 G HN 0.209 nan 8.290 nan 0.000 0.551 126 V N 0.810 120.521 119.914 -0.338 0.000 2.307 126 V HA -0.083 4.040 4.120 0.005 0.000 0.245 126 V C 2.898 178.860 176.094 -0.220 0.000 1.045 126 V CA 1.416 63.541 62.300 -0.291 0.000 1.024 126 V CB -0.391 31.222 31.823 -0.350 0.000 0.651 126 V HN 0.334 nan 8.190 nan 0.000 0.449 127 L N -0.310 120.806 121.223 -0.177 0.000 2.201 127 L HA -0.160 4.183 4.340 0.005 0.000 0.212 127 L C 2.253 179.022 176.870 -0.170 0.000 1.105 127 L CA 1.202 55.949 54.840 -0.156 0.000 0.775 127 L CB -0.653 41.330 42.059 -0.128 0.000 0.913 127 L HN 0.330 nan 8.230 nan 0.000 0.440 128 D N 0.334 120.642 120.400 -0.155 0.000 2.182 128 D HA -0.166 4.477 4.640 0.005 0.000 0.201 128 D C 2.108 178.303 176.300 -0.174 0.000 0.986 128 D CA 1.218 55.147 54.000 -0.119 0.000 0.847 128 D CB 0.137 40.879 40.800 -0.097 0.000 0.942 128 D HN 0.336 nan 8.370 nan 0.000 0.467 129 K N -0.378 119.825 120.400 -0.329 0.000 2.244 129 K HA 0.256 4.579 4.320 0.005 0.000 0.200 129 K C 1.984 178.140 176.600 -0.740 0.000 1.052 129 K CA 0.559 56.505 56.287 -0.568 0.000 0.980 129 K CB 0.352 32.366 32.500 -0.809 0.000 0.838 129 K HN -0.034 nan 8.250 nan 0.000 0.481 130 A N 1.805 124.265 122.820 -0.601 0.000 1.898 130 A HA 0.056 4.379 4.320 0.005 0.000 0.214 130 A C 2.385 179.913 177.584 -0.094 0.000 1.183 130 A CA 1.465 53.334 52.037 -0.280 0.000 0.622 130 A CB -0.501 18.468 19.000 -0.052 0.000 0.824 130 A HN 0.255 nan 8.150 nan 0.000 0.444 131 A N 0.376 123.144 122.820 -0.086 0.000 1.898 131 A HA 0.006 4.329 4.320 0.005 0.000 0.216 131 A C 0.078 177.783 177.584 0.202 0.000 1.181 131 A CA 1.759 53.801 52.037 0.010 0.000 0.620 131 A CB -1.559 17.326 19.000 -0.192 0.000 0.819 131 A HN 0.451 nan 8.150 nan 0.000 0.442 132 P HA -0.047 nan 4.420 nan 0.000 0.223 132 P C 1.452 178.786 177.300 0.056 0.000 1.151 132 P CA 0.855 64.025 63.100 0.116 0.000 0.787 132 P CB -0.079 31.645 31.700 0.039 0.000 0.788 133 V N -0.441 119.499 119.914 0.042 0.000 2.379 133 V HA -0.198 3.925 4.120 0.005 0.000 0.245 133 V C 2.306 178.438 176.094 0.063 0.000 1.044 133 V CA 1.565 63.896 62.300 0.052 0.000 1.036 133 V CB -0.993 30.878 31.823 0.080 0.000 0.664 133 V HN 0.037 nan 8.190 nan 0.000 0.453 134 I N -0.779 119.835 120.570 0.073 0.000 2.252 134 I HA -0.106 4.067 4.170 0.005 0.000 0.245 134 I C 1.316 177.485 176.117 0.087 0.000 1.102 134 I CA 1.362 62.708 61.300 0.077 0.000 1.385 134 I CB -0.056 37.984 38.000 0.067 0.000 1.064 134 I HN 0.126 nan 8.210 nan 0.000 0.414 135 R N 0.391 120.965 120.500 0.124 0.000 2.477 135 R HA 0.224 4.567 4.340 0.005 0.000 0.285 135 R C -1.942 174.370 176.300 0.021 0.000 1.415 135 R CA -1.468 54.693 56.100 0.102 0.000 1.446 135 R CB 0.865 31.286 30.300 0.202 0.000 1.110 135 R HN -0.022 nan 8.270 nan 0.000 0.590 136 P HA -0.241 nan 4.420 nan 0.000 0.216 136 P C 0.777 178.026 177.300 -0.085 0.000 1.154 136 P CA 1.425 64.506 63.100 -0.031 0.000 0.865 136 P CB 0.208 31.899 31.700 -0.014 0.000 0.789 137 N N -0.715 117.932 118.700 -0.088 0.000 2.467 137 N HA -0.091 4.652 4.740 0.005 0.000 0.184 137 N C 0.155 175.535 175.510 -0.217 0.000 1.106 137 N CA 0.509 53.489 53.050 -0.117 0.000 0.892 137 N CB -0.744 37.700 38.487 -0.072 0.000 0.969 137 N HN 0.057 nan 8.380 nan 0.000 0.454 138 K N -0.086 120.104 120.400 -0.351 0.000 3.125 138 K HA -0.208 4.115 4.320 0.005 0.000 0.268 138 K C -0.705 175.530 176.600 -0.609 0.000 1.078 138 K CA 0.976 56.734 56.287 -0.882 0.000 0.775 138 K CB -1.250 30.719 32.500 -0.885 0.000 1.253 138 K HN 0.732 nan 8.250 nan 0.000 0.486 139 K N 0.000 120.280 120.400 -0.200 0.000 2.780 139 K HA 0.000 4.323 4.320 0.005 0.000 0.191 139 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 139 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543