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 1a4y_1_B 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 0.000 176.058 176.000 0.097 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 1 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 2 D N 1.954 122.434 120.400 0.134 0.000 2.416 2 D HA 0.155 4.795 4.640 0.000 0.000 0.240 2 D C -0.631 175.811 176.300 0.236 0.000 1.250 2 D CA -0.270 53.836 54.000 0.177 0.000 0.967 2 D CB -0.431 40.510 40.800 0.234 0.000 1.059 2 D HN 0.611 nan 8.370 nan 0.000 0.512 3 N N 1.562 120.348 118.700 0.143 0.000 2.756 3 N HA -0.253 4.488 4.740 0.000 0.000 0.248 3 N C 0.656 176.264 175.510 0.164 0.000 1.062 3 N CA 0.827 53.955 53.050 0.130 0.000 0.696 3 N CB -1.810 36.739 38.487 0.103 0.000 0.946 3 N HN 0.354 nan 8.380 nan 0.000 0.548 4 S N -0.431 115.347 115.700 0.130 0.000 2.771 4 S HA -0.454 4.016 4.470 0.000 0.000 0.374 4 S C 1.714 176.408 174.600 0.157 0.000 1.400 4 S CA 1.976 60.247 58.200 0.117 0.000 1.245 4 S CB -0.514 62.726 63.200 0.067 0.000 1.345 4 S HN 0.680 nan 8.310 nan 0.000 0.463 5 R N -0.280 120.309 120.500 0.149 0.000 2.127 5 R HA -0.124 4.216 4.340 0.000 0.000 0.238 5 R C 2.286 178.748 176.300 0.271 0.000 1.134 5 R CA 1.837 58.047 56.100 0.183 0.000 0.975 5 R CB -0.397 29.981 30.300 0.130 0.000 0.865 5 R HN 0.722 nan 8.270 nan 0.000 0.447 6 Y N 0.823 121.194 120.300 0.118 0.000 2.365 6 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 6 Y C 2.082 178.100 175.900 0.198 0.000 1.119 6 Y CA 1.145 59.312 58.100 0.111 0.000 1.203 6 Y CB -0.041 38.434 38.460 0.025 0.000 1.026 6 Y HN -0.165 nan 8.280 nan 0.000 0.549 7 T N -0.679 113.916 114.554 0.067 0.000 2.904 7 T HA -0.151 4.200 4.350 0.000 0.000 0.267 7 T C 1.441 176.173 174.700 0.054 0.000 1.059 7 T CA 1.699 63.792 62.100 -0.012 0.000 1.137 7 T CB -0.441 68.478 68.868 0.084 0.000 0.879 7 T HN 0.517 nan 8.240 nan 0.000 0.467 8 H N 0.439 119.536 119.070 0.044 0.000 2.353 8 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 8 H C 1.834 177.195 175.328 0.055 0.000 1.090 8 H CA 1.410 57.487 56.048 0.048 0.000 1.327 8 H CB -0.550 29.260 29.762 0.081 0.000 1.383 8 H HN 0.386 nan 8.280 nan 0.000 0.508 9 F N -0.039 119.873 119.950 -0.063 0.000 2.102 9 F HA -0.158 4.369 4.527 0.000 0.000 0.298 9 F C 1.873 177.601 175.800 -0.120 0.000 1.105 9 F CA 0.994 58.947 58.000 -0.079 0.000 1.239 9 F CB -0.434 38.544 39.000 -0.036 0.000 0.991 9 F HN 0.185 nan 8.300 nan 0.000 0.474 10 L N 0.408 121.571 121.223 -0.101 0.000 2.083 10 L HA -0.178 4.163 4.340 0.000 0.000 0.209 10 L C 2.458 179.284 176.870 -0.073 0.000 1.083 10 L CA 2.105 56.874 54.840 -0.119 0.000 0.752 10 L CB -1.713 40.246 42.059 -0.168 0.000 0.899 10 L HN 0.205 nan 8.230 nan 0.000 0.433 11 T N -1.347 113.137 114.554 -0.118 0.000 2.821 11 T HA -0.157 4.193 4.350 0.000 0.000 0.267 11 T C 1.761 176.343 174.700 -0.197 0.000 1.046 11 T CA 1.076 63.116 62.100 -0.101 0.000 1.139 11 T CB -0.042 68.779 68.868 -0.078 0.000 0.871 11 T HN 0.431 nan 8.240 nan 0.000 0.454 12 Q N -0.149 119.386 119.800 -0.442 0.000 2.354 12 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 12 Q C 0.721 176.012 176.000 -1.183 0.000 0.933 12 Q CA 0.897 56.232 55.803 -0.780 0.000 0.901 12 Q CB 0.209 28.336 28.738 -1.018 0.000 1.007 12 Q HN 0.699 nan 8.270 nan 0.000 0.495 13 H N -1.889 116.827 119.070 -0.590 0.000 2.885 13 H HA 0.183 4.740 4.556 0.001 0.000 0.254 13 H C -1.371 173.819 175.328 -0.229 0.000 1.185 13 H CA -0.269 55.384 56.048 -0.659 0.000 1.029 13 H CB 0.655 29.833 29.762 -0.974 0.000 1.743 13 H HN 0.036 nan 8.280 nan 0.000 0.632 14 Y N 1.089 121.364 120.300 -0.041 0.000 2.386 14 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 14 Y C -1.754 174.226 175.900 0.134 0.000 1.002 14 Y CA -1.386 56.737 58.100 0.039 0.000 1.068 14 Y CB 1.613 40.055 38.460 -0.029 0.000 1.203 14 Y HN 0.003 nan 8.280 nan 0.000 0.443 15 D N 4.505 124.633 120.400 -0.453 0.000 2.402 15 D HA 0.484 5.124 4.640 0.000 0.000 0.252 15 D C 0.389 176.394 176.300 -0.491 0.000 1.294 15 D CA 0.334 54.110 54.000 -0.373 0.000 0.948 15 D CB 1.647 42.416 40.800 -0.053 0.000 1.202 15 D HN 0.763 nan 8.370 nan 0.000 0.561 16 A N 4.030 126.382 122.820 -0.781 0.000 1.849 16 A HA -0.112 4.209 4.320 0.000 0.000 0.217 16 A C 1.134 178.640 177.584 -0.130 0.000 1.202 16 A CA 1.312 53.112 52.037 -0.395 0.000 0.629 16 A CB 0.009 18.936 19.000 -0.122 0.000 0.834 16 A HN 0.255 nan 8.150 nan 0.000 0.447 17 K N -0.154 120.161 120.400 -0.142 0.000 2.478 17 K HA 0.295 4.615 4.320 0.000 0.000 0.236 17 K C -2.189 174.272 176.600 -0.230 0.000 1.021 17 K CA -2.642 53.555 56.287 -0.151 0.000 1.010 17 K CB 1.207 33.649 32.500 -0.096 0.000 1.331 17 K HN 0.150 nan 8.250 nan 0.000 0.470 18 P HA -0.245 nan 4.420 nan 0.000 0.217 18 P C -0.473 176.553 177.300 -0.457 0.000 1.158 18 P CA 1.256 63.980 63.100 -0.627 0.000 0.887 18 P CB 0.111 31.077 31.700 -1.223 0.000 0.792 19 Q N -1.129 118.457 119.800 -0.358 0.000 2.453 19 Q HA -0.122 4.218 4.340 0.000 0.000 0.330 19 Q C 0.477 176.333 176.000 -0.240 0.000 1.417 19 Q CA 1.138 56.806 55.803 -0.225 0.000 0.902 19 Q CB -2.986 25.678 28.738 -0.123 0.000 1.154 19 Q HN 0.602 nan 8.270 nan 0.000 0.395 20 G N 0.113 108.692 108.800 -0.368 0.000 2.653 20 G HA2 0.100 4.060 3.960 0.000 0.000 0.656 20 G HA3 0.100 4.060 3.960 0.000 0.000 0.656 20 G C -0.471 174.029 174.900 -0.668 0.000 1.419 20 G CA -0.651 44.255 45.100 -0.323 0.000 0.862 20 G HN 0.199 nan 8.290 nan 0.000 0.639 21 R N 0.989 121.282 120.500 -0.346 0.000 2.617 21 R HA 0.202 4.542 4.340 0.000 0.000 0.432 21 R C -0.467 175.828 176.300 -0.009 0.000 1.018 21 R CA -0.091 55.840 56.100 -0.282 0.000 1.077 21 R CB 0.869 31.028 30.300 -0.236 0.000 1.394 21 R HN 0.774 nan 8.270 nan 0.000 0.608 22 D N -1.580 118.861 120.400 0.070 0.000 2.650 22 D HA 0.170 4.810 4.640 0.000 0.000 0.255 22 D C 0.531 176.918 176.300 0.145 0.000 1.135 22 D CA -0.642 53.412 54.000 0.091 0.000 1.099 22 D CB 0.401 41.231 40.800 0.049 0.000 1.273 22 D HN -0.358 nan 8.370 nan 0.000 0.628 23 D N -0.855 119.605 120.400 0.100 0.000 2.123 23 D HA -0.158 4.482 4.640 0.000 0.000 0.196 23 D C 1.749 178.111 176.300 0.103 0.000 0.992 23 D CA 1.011 55.072 54.000 0.103 0.000 0.833 23 D CB 0.007 40.847 40.800 0.067 0.000 0.954 23 D HN 0.278 nan 8.370 nan 0.000 0.455 24 R N -0.087 120.466 120.500 0.088 0.000 2.081 24 R HA -0.174 4.166 4.340 0.000 0.000 0.235 24 R C 2.259 178.603 176.300 0.074 0.000 1.131 24 R CA 0.986 57.128 56.100 0.070 0.000 0.960 24 R CB -0.731 29.602 30.300 0.055 0.000 0.856 24 R HN 0.336 nan 8.270 nan 0.000 0.436 25 Y N 0.543 120.824 120.300 -0.032 0.000 2.145 25 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 25 Y C 2.473 178.323 175.900 -0.082 0.000 1.145 25 Y CA 1.548 59.603 58.100 -0.075 0.000 1.148 25 Y CB -0.786 37.617 38.460 -0.095 0.000 0.981 25 Y HN 0.063 nan 8.280 nan 0.000 0.507 26 c N 0.804 119.307 118.600 -0.161 0.000 2.413 26 c HA -0.208 4.362 4.570 0.000 0.000 0.278 26 c C 2.621 176.591 174.090 -0.200 0.000 1.224 26 c CA 1.772 57.948 56.329 -0.254 0.000 1.732 26 c CB -1.137 41.383 42.510 0.017 0.000 2.050 26 c HN 0.657 nan 8.230 nan 0.000 0.463 27 E N 0.121 120.329 120.200 0.013 0.000 2.097 27 E HA -0.205 4.146 4.350 0.000 0.000 0.196 27 E C 2.365 178.954 176.600 -0.018 0.000 1.000 27 E CA 1.706 58.170 56.400 0.106 0.000 0.804 27 E CB -0.176 29.586 29.700 0.104 0.000 0.740 27 E HN 0.536 nan 8.360 nan 0.000 0.454 28 S N -0.637 114.999 115.700 -0.108 0.000 2.357 28 S HA -0.074 4.396 4.470 0.000 0.000 0.221 28 S C 1.887 176.350 174.600 -0.228 0.000 1.031 28 S CA 0.768 58.886 58.200 -0.135 0.000 0.982 28 S CB -0.152 62.979 63.200 -0.114 0.000 0.853 28 S HN 0.262 nan 8.310 nan 0.000 0.458 29 I N 1.631 121.935 120.570 -0.444 0.000 2.394 29 I HA -0.060 4.110 4.170 0.000 0.000 0.251 29 I C 1.980 177.914 176.117 -0.305 0.000 1.136 29 I CA 1.188 62.172 61.300 -0.527 0.000 1.425 29 I CB -0.217 37.109 38.000 -1.123 0.000 1.079 29 I HN 0.268 nan 8.210 nan 0.000 0.425 30 M N -0.121 119.324 119.600 -0.258 0.000 2.117 30 M HA -0.184 4.296 4.480 0.000 0.000 0.262 30 M C 2.430 178.687 176.300 -0.072 0.000 1.065 30 M CA 1.678 56.880 55.300 -0.164 0.000 1.114 30 M CB -1.304 31.100 32.600 -0.325 0.000 1.361 30 M HN 0.233 nan 8.290 nan 0.000 0.408 31 R N -0.494 119.975 120.500 -0.052 0.000 2.066 31 R HA -0.054 4.286 4.340 0.000 0.000 0.232 31 R C 2.276 178.556 176.300 -0.034 0.000 1.131 31 R CA 0.968 57.059 56.100 -0.016 0.000 0.955 31 R CB -0.227 30.070 30.300 -0.005 0.000 0.851 31 R HN 0.361 nan 8.270 nan 0.000 0.432 32 R N 0.364 120.824 120.500 -0.066 0.000 2.127 32 R HA -0.067 4.273 4.340 0.000 0.000 0.238 32 R C 1.843 178.114 176.300 -0.049 0.000 1.134 32 R CA 0.931 56.994 56.100 -0.062 0.000 0.975 32 R CB -0.175 30.069 30.300 -0.094 0.000 0.865 32 R HN 0.139 nan 8.270 nan 0.000 0.447 33 R N -0.410 120.059 120.500 -0.051 0.000 2.276 33 R HA 0.078 4.418 4.340 0.000 0.000 0.196 33 R C 1.019 177.302 176.300 -0.028 0.000 0.961 33 R CA 0.625 56.705 56.100 -0.033 0.000 1.024 33 R CB -0.184 30.113 30.300 -0.005 0.000 0.940 33 R HN 0.457 nan 8.270 nan 0.000 0.480 34 G N 1.426 110.215 108.800 -0.018 0.000 2.182 34 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 34 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 34 G C 0.313 175.212 174.900 -0.001 0.000 1.042 34 G CA 0.176 45.276 45.100 -0.000 0.000 0.775 34 G HN 0.337 nan 8.290 nan 0.000 0.501 35 L N -0.226 120.988 121.223 -0.015 0.000 2.848 35 L HA 0.343 4.684 4.340 0.000 0.000 0.240 35 L C 1.790 178.686 176.870 0.044 0.000 1.232 35 L CA 0.494 55.322 54.840 -0.019 0.000 1.031 35 L CB 0.541 42.543 42.059 -0.095 0.000 1.338 35 L HN 0.201 nan 8.230 nan 0.000 0.509 36 T N -1.659 112.934 114.554 0.066 0.000 3.044 36 T HA 0.087 4.438 4.350 0.000 0.000 0.260 36 T C 0.584 175.344 174.700 0.100 0.000 1.019 36 T CA 0.269 62.437 62.100 0.113 0.000 0.921 36 T CB 0.278 69.217 68.868 0.118 0.000 1.053 36 T HN 0.150 nan 8.240 nan 0.000 0.533 37 S N 3.026 118.775 115.700 0.083 0.000 2.524 37 S HA 0.532 5.002 4.470 0.000 0.000 0.227 37 S C -2.599 172.053 174.600 0.088 0.000 1.304 37 S CA -1.109 57.150 58.200 0.098 0.000 1.185 37 S CB 0.573 63.828 63.200 0.090 0.000 1.104 37 S HN 0.237 nan 8.310 nan 0.000 0.475 38 P HA 0.477 nan 4.420 nan 0.000 0.278 38 P C -0.435 176.898 177.300 0.055 0.000 1.266 38 P CA -0.600 62.545 63.100 0.074 0.000 0.807 38 P CB 0.327 32.024 31.700 -0.006 0.000 1.094 39 c N 0.904 119.534 118.600 0.051 0.000 2.517 39 c HA 0.046 4.616 4.570 0.000 0.000 0.403 39 c C 1.139 175.278 174.090 0.081 0.000 1.467 39 c CA -0.209 56.169 56.329 0.082 0.000 1.542 39 c CB -1.947 40.564 42.510 0.002 0.000 2.482 39 c HN 0.492 nan 8.230 nan 0.000 0.610 40 K N 2.578 123.066 120.400 0.147 0.000 2.339 40 K HA 0.052 4.372 4.320 0.000 0.000 0.286 40 K C 0.946 177.646 176.600 0.168 0.000 1.050 40 K CA -0.117 56.227 56.287 0.096 0.000 0.956 40 K CB 0.463 32.980 32.500 0.030 0.000 0.990 40 K HN 0.721 nan 8.250 nan 0.000 0.475 41 D N 3.730 124.186 120.400 0.093 0.000 2.117 41 D HA -0.106 4.534 4.640 0.000 0.000 0.197 41 D C 0.061 176.457 176.300 0.159 0.000 0.987 41 D CA 1.219 55.281 54.000 0.103 0.000 0.829 41 D CB 0.239 41.065 40.800 0.043 0.000 0.961 41 D HN 0.518 nan 8.370 nan 0.000 0.460 42 I N -0.592 120.040 120.570 0.104 0.000 2.644 42 I HA 0.340 4.510 4.170 0.000 0.000 0.291 42 I C -1.854 174.250 176.117 -0.021 0.000 1.180 42 I CA -0.804 60.541 61.300 0.074 0.000 1.040 42 I CB 1.717 39.763 38.000 0.076 0.000 1.255 42 I HN -0.170 nan 8.210 nan 0.000 0.422 43 N N 3.388 122.021 118.700 -0.113 0.000 2.369 43 N HA 0.491 5.231 4.740 0.000 0.000 0.287 43 N C -1.649 173.643 175.510 -0.363 0.000 1.067 43 N CA -0.236 52.645 53.050 -0.282 0.000 0.888 43 N CB 2.385 40.583 38.487 -0.482 0.000 1.616 43 N HN 0.423 nan 8.380 nan 0.000 0.482 44 T N 2.808 117.122 114.554 -0.400 0.000 2.794 44 T HA 0.496 4.846 4.350 0.000 0.000 0.280 44 T C -0.944 173.432 174.700 -0.540 0.000 0.987 44 T CA -0.111 61.687 62.100 -0.504 0.000 0.993 44 T CB 0.156 68.477 68.868 -0.910 0.000 0.939 44 T HN 0.225 nan 8.240 nan 0.000 0.449 45 F N 2.448 122.229 119.950 -0.282 0.000 2.436 45 F HA 0.577 5.104 4.527 -0.000 0.000 0.340 45 F C 0.274 175.764 175.800 -0.518 0.000 1.113 45 F CA -1.117 56.707 58.000 -0.294 0.000 1.022 45 F CB 0.991 39.907 39.000 -0.139 0.000 1.128 45 F HN 0.351 nan 8.300 nan 0.000 0.466 46 I N 4.117 124.558 120.570 -0.215 0.000 2.359 46 I HA 0.289 4.459 4.170 0.000 0.000 0.294 46 I C -0.183 175.827 176.117 -0.179 0.000 0.987 46 I CA -0.583 60.581 61.300 -0.227 0.000 1.225 46 I CB 0.848 38.797 38.000 -0.086 0.000 1.366 46 I HN 0.487 nan 8.210 nan 0.000 0.466 47 H N 3.700 122.877 119.070 0.180 0.000 2.595 47 H HA 0.819 5.375 4.556 0.000 0.000 0.346 47 H C 0.486 175.967 175.328 0.254 0.000 1.181 47 H CA -0.429 55.680 56.048 0.102 0.000 1.242 47 H CB 1.711 31.494 29.762 0.035 0.000 1.652 47 H HN 0.830 nan 8.280 nan 0.000 0.548 48 G N 0.980 109.976 108.800 0.326 0.000 2.384 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.204 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.204 48 G C -0.673 174.470 174.900 0.405 0.000 1.237 48 G CA -0.411 44.886 45.100 0.327 0.000 1.060 48 G HN 0.905 nan 8.290 nan 0.000 0.514 49 N N 0.721 119.627 118.700 0.343 0.000 2.524 49 N HA 0.292 5.032 4.740 0.000 0.000 0.283 49 N C 1.142 176.813 175.510 0.269 0.000 1.142 49 N CA 0.130 53.362 53.050 0.305 0.000 0.984 49 N CB 1.552 40.155 38.487 0.192 0.000 1.155 49 N HN 0.771 nan 8.380 nan 0.000 0.467 50 K N 1.707 122.182 120.400 0.126 0.000 2.057 50 K HA -0.121 4.199 4.320 0.000 0.000 0.207 50 K C 1.676 178.309 176.600 0.054 0.000 1.049 50 K CA 1.194 57.435 56.287 -0.076 0.000 0.931 50 K CB -0.136 32.285 32.500 -0.132 0.000 0.714 50 K HN 0.453 nan 8.250 nan 0.000 0.440 51 R N 1.123 121.674 120.500 0.085 0.000 2.133 51 R HA -0.107 4.233 4.340 0.000 0.000 0.247 51 R C 2.419 178.789 176.300 0.117 0.000 1.151 51 R CA 1.415 57.565 56.100 0.083 0.000 0.971 51 R CB -1.050 29.294 30.300 0.073 0.000 0.866 51 R HN 0.087 nan 8.270 nan 0.000 0.447 52 S N 0.013 115.821 115.700 0.180 0.000 2.382 52 S HA -0.042 4.428 4.470 0.000 0.000 0.228 52 S C 1.821 176.639 174.600 0.363 0.000 1.027 52 S CA 1.187 59.549 58.200 0.270 0.000 0.991 52 S CB -0.189 63.223 63.200 0.352 0.000 0.823 52 S HN 0.194 nan 8.310 nan 0.000 0.469 53 I N 1.054 121.783 120.570 0.264 0.000 2.233 53 I HA -0.162 4.008 4.170 0.000 0.000 0.243 53 I C 2.439 178.596 176.117 0.066 0.000 1.093 53 I CA 1.042 62.401 61.300 0.097 0.000 1.380 53 I CB -0.286 37.726 38.000 0.020 0.000 1.067 53 I HN 0.149 nan 8.210 nan 0.000 0.413 54 K N 1.050 121.488 120.400 0.064 0.000 2.015 54 K HA -0.275 4.046 4.320 0.000 0.000 0.216 54 K C 2.278 178.880 176.600 0.003 0.000 1.052 54 K CA 1.903 58.192 56.287 0.003 0.000 0.937 54 K CB -0.564 31.925 32.500 -0.018 0.000 0.719 54 K HN 0.346 nan 8.250 nan 0.000 0.446 55 A N 1.887 124.733 122.820 0.045 0.000 1.954 55 A HA -0.243 4.077 4.320 0.000 0.000 0.222 55 A C 2.118 179.731 177.584 0.047 0.000 1.199 55 A CA 1.978 54.044 52.037 0.048 0.000 0.657 55 A CB -0.993 18.054 19.000 0.079 0.000 0.823 55 A HN 0.334 nan 8.150 nan 0.000 0.463 56 I N -0.812 119.801 120.570 0.072 0.000 2.315 56 I HA -0.298 3.872 4.170 0.000 0.000 0.251 56 I C 1.430 177.553 176.117 0.009 0.000 1.125 56 I CA 0.848 62.183 61.300 0.058 0.000 1.392 56 I CB -0.734 37.295 38.000 0.047 0.000 1.065 56 I HN 0.301 nan 8.210 nan 0.000 0.424 57 c N 1.604 120.191 118.600 -0.021 0.000 2.327 57 c HA 0.168 4.738 4.570 0.000 0.000 0.401 57 c C 0.939 175.010 174.090 -0.031 0.000 1.297 57 c CA 0.232 56.535 56.329 -0.043 0.000 1.628 57 c CB -2.210 40.251 42.510 -0.082 0.000 1.787 57 c HN 0.397 nan 8.230 nan 0.000 0.590 58 E N -0.532 119.661 120.200 -0.012 0.000 2.269 58 E HA 0.213 4.564 4.350 0.000 0.000 0.243 58 E C -0.692 175.910 176.600 0.002 0.000 1.114 58 E CA -0.444 55.951 56.400 -0.009 0.000 0.896 58 E CB 0.257 29.952 29.700 -0.009 0.000 1.811 58 E HN 0.013 nan 8.360 nan 0.000 0.472 59 N N -0.589 118.113 118.700 0.003 0.000 2.338 59 N HA 0.188 4.928 4.740 0.000 0.000 0.251 59 N C 0.076 175.591 175.510 0.009 0.000 1.199 59 N CA 0.127 53.180 53.050 0.006 0.000 0.879 59 N CB 0.409 38.897 38.487 0.001 0.000 1.159 59 N HN 0.123 nan 8.380 nan 0.000 0.514 60 K N -1.001 119.408 120.400 0.014 0.000 2.202 60 K HA 0.194 4.514 4.320 0.000 0.000 0.201 60 K C 0.958 177.573 176.600 0.024 0.000 1.051 60 K CA 0.605 56.902 56.287 0.016 0.000 0.977 60 K CB 0.297 32.808 32.500 0.018 0.000 0.792 60 K HN -0.017 nan 8.250 nan 0.000 0.469 61 N N -0.072 118.651 118.700 0.040 0.000 2.067 61 N HA 0.075 4.815 4.740 0.000 0.000 0.227 61 N C -0.442 175.112 175.510 0.073 0.000 1.348 61 N CA -0.035 53.051 53.050 0.060 0.000 0.879 61 N CB 1.201 39.747 38.487 0.099 0.000 1.109 61 N HN 0.140 nan 8.380 nan 0.000 0.501 62 G N -0.348 108.482 108.800 0.050 0.000 2.509 62 G HA2 0.504 4.464 3.960 0.000 0.000 0.328 62 G HA3 0.504 4.464 3.960 0.000 0.000 0.328 62 G C -1.189 173.725 174.900 0.023 0.000 1.194 62 G CA -0.526 44.599 45.100 0.042 0.000 0.967 62 G HN 0.209 nan 8.290 nan 0.000 0.488 63 N N 0.619 119.330 118.700 0.019 0.000 2.648 63 N HA 0.234 4.974 4.740 0.000 0.000 0.272 63 N C -2.972 172.546 175.510 0.013 0.000 1.118 63 N CA -0.844 52.210 53.050 0.006 0.000 0.973 63 N CB 3.093 41.574 38.487 -0.010 0.000 1.565 63 N HN 0.216 nan 8.380 nan 0.000 0.542 64 P HA -0.066 nan 4.420 nan 0.000 0.270 64 P C -0.433 176.921 177.300 0.091 0.000 1.216 64 P CA 0.698 63.826 63.100 0.046 0.000 0.788 64 P CB 1.428 33.145 31.700 0.030 0.000 0.883 65 H N -0.983 118.083 119.070 -0.007 0.000 2.170 65 H HA 0.238 4.794 4.556 0.000 0.000 0.131 65 H C 1.288 176.611 175.328 -0.008 0.000 1.173 65 H CA -0.153 55.890 56.048 -0.008 0.000 1.147 65 H CB 1.002 30.758 29.762 -0.009 0.000 0.697 65 H HN 0.221 nan 8.280 nan 0.000 0.259 66 R N 0.183 120.707 120.500 0.040 0.000 2.719 66 R HA 0.067 4.407 4.340 0.000 0.000 0.102 66 R C -0.192 176.090 176.300 -0.031 0.000 1.083 66 R CA 0.199 56.267 56.100 -0.053 0.000 0.894 66 R CB 0.179 30.363 30.300 -0.192 0.000 0.769 66 R HN 0.197 nan 8.270 nan 0.000 0.373 67 E N 2.853 123.021 120.200 -0.053 0.000 2.676 67 E HA -0.033 4.317 4.350 0.000 0.000 0.318 67 E C -0.889 175.697 176.600 -0.024 0.000 1.514 67 E CA 0.168 56.544 56.400 -0.039 0.000 1.667 67 E CB -0.500 29.168 29.700 -0.054 0.000 1.336 67 E HN 0.399 nan 8.360 nan 0.000 0.492 68 N N 0.280 118.975 118.700 -0.009 0.000 2.829 68 N HA -0.172 4.568 4.740 0.000 0.000 0.250 68 N C -0.657 174.860 175.510 0.011 0.000 1.090 68 N CA 0.479 53.528 53.050 -0.001 0.000 0.781 68 N CB -1.488 36.992 38.487 -0.011 0.000 1.124 68 N HN 0.489 nan 8.380 nan 0.000 0.559 69 L N 1.299 122.533 121.223 0.019 0.000 2.260 69 L HA 0.262 4.602 4.340 0.000 0.000 0.289 69 L C 0.611 177.528 176.870 0.077 0.000 1.057 69 L CA -0.087 54.776 54.840 0.039 0.000 0.811 69 L CB 0.642 42.702 42.059 0.002 0.000 1.184 69 L HN -0.100 nan 8.230 nan 0.000 0.429 70 R N 4.583 125.118 120.500 0.058 0.000 2.445 70 R HA 0.465 4.805 4.340 0.000 0.000 0.308 70 R C -0.550 175.786 176.300 0.059 0.000 0.961 70 R CA -0.742 55.392 56.100 0.057 0.000 0.862 70 R CB 2.623 32.938 30.300 0.026 0.000 1.144 70 R HN 0.463 nan 8.270 nan 0.000 0.447 71 I N 3.853 124.458 120.570 0.059 0.000 2.306 71 I HA 0.085 4.256 4.170 0.000 0.000 0.288 71 I C 0.269 176.409 176.117 0.039 0.000 1.036 71 I CA -0.016 61.310 61.300 0.043 0.000 1.221 71 I CB 0.951 38.962 38.000 0.018 0.000 1.385 71 I HN 0.758 nan 8.210 nan 0.000 0.472 72 S N 6.641 122.386 115.700 0.074 0.000 2.559 72 S HA -0.006 4.464 4.470 0.000 0.000 0.282 72 S C 0.988 175.637 174.600 0.081 0.000 1.336 72 S CA 0.057 58.329 58.200 0.121 0.000 1.037 72 S CB 1.171 64.537 63.200 0.278 0.000 0.853 72 S HN 0.766 nan 8.310 nan 0.000 0.523 73 K N 1.409 121.848 120.400 0.066 0.000 2.044 73 K HA 0.001 4.321 4.320 0.000 0.000 0.204 73 K C 1.263 177.856 176.600 -0.011 0.000 1.049 73 K CA 1.153 57.451 56.287 0.018 0.000 0.945 73 K CB -0.209 32.298 32.500 0.012 0.000 0.724 73 K HN 0.844 nan 8.250 nan 0.000 0.440 74 S N -0.470 115.215 115.700 -0.025 0.000 2.669 74 S HA 0.311 4.781 4.470 0.000 0.000 0.270 74 S C 0.095 174.567 174.600 -0.214 0.000 1.225 74 S CA -0.976 57.135 58.200 -0.147 0.000 0.991 74 S CB 1.862 64.914 63.200 -0.246 0.000 0.987 74 S HN -0.049 nan 8.310 nan 0.000 0.552 75 S N 0.390 115.858 115.700 -0.386 0.000 2.617 75 S HA 0.745 5.215 4.470 0.000 0.000 0.283 75 S C -1.202 173.028 174.600 -0.616 0.000 1.189 75 S CA -0.473 57.402 58.200 -0.541 0.000 1.036 75 S CB 0.126 62.654 63.200 -1.120 0.000 1.014 75 S HN 0.550 nan 8.310 nan 0.000 0.522 76 F N 0.943 120.746 119.950 -0.245 0.000 2.577 76 F HA 0.398 4.925 4.527 0.000 0.000 0.318 76 F C 0.288 176.207 175.800 0.198 0.000 1.065 76 F CA -0.917 57.112 58.000 0.048 0.000 0.929 76 F CB 1.295 40.340 39.000 0.074 0.000 1.237 76 F HN 0.256 nan 8.300 nan 0.000 0.468 77 Q N 2.726 122.838 119.800 0.520 0.000 2.295 77 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 77 Q C -0.502 175.682 176.000 0.308 0.000 0.976 77 Q CA -0.271 55.810 55.803 0.464 0.000 0.923 77 Q CB 1.550 30.521 28.738 0.390 0.000 1.185 77 Q HN 0.590 nan 8.270 nan 0.000 0.410 78 V N -0.020 120.025 119.914 0.218 0.000 3.102 78 V HA 0.848 4.969 4.120 0.000 0.000 0.312 78 V C -0.452 175.695 176.094 0.088 0.000 1.135 78 V CA -0.784 61.503 62.300 -0.021 0.000 1.022 78 V CB 2.452 34.215 31.823 -0.099 0.000 1.056 78 V HN 0.629 nan 8.190 nan 0.000 0.436 79 T N 1.081 115.667 114.554 0.053 0.000 2.937 79 T HA 0.546 4.896 4.350 0.000 0.000 0.297 79 T C -0.419 174.343 174.700 0.104 0.000 0.991 79 T CA -0.328 61.892 62.100 0.199 0.000 0.990 79 T CB 1.425 70.558 68.868 0.441 0.000 0.991 79 T HN 0.923 nan 8.240 nan 0.000 0.440 80 T N 2.481 117.066 114.554 0.051 0.000 2.767 80 T HA 0.404 4.754 4.350 0.000 0.000 0.284 80 T C -0.051 174.693 174.700 0.074 0.000 0.973 80 T CA -0.404 61.690 62.100 -0.011 0.000 0.996 80 T CB 0.277 69.138 68.868 -0.010 0.000 0.927 80 T HN 0.710 nan 8.240 nan 0.000 0.456 81 c N 4.174 122.799 118.600 0.040 0.000 2.273 81 c HA 0.673 5.243 4.570 0.000 0.000 0.328 81 c C 0.390 174.575 174.090 0.160 0.000 1.275 81 c CA -0.941 55.425 56.329 0.063 0.000 1.704 81 c CB -0.220 42.196 42.510 -0.156 0.000 2.326 81 c HN 0.774 nan 8.230 nan 0.000 0.517 82 K N 3.297 123.868 120.400 0.286 0.000 2.323 82 K HA 0.501 4.821 4.320 0.000 0.000 0.259 82 K C -0.702 176.088 176.600 0.318 0.000 0.947 82 K CA -0.414 56.042 56.287 0.282 0.000 0.819 82 K CB 0.630 33.230 32.500 0.167 0.000 1.109 82 K HN 0.742 nan 8.250 nan 0.000 0.429 83 L N 4.939 126.288 121.223 0.209 0.000 2.513 83 L HA 0.077 4.417 4.340 0.000 0.000 0.272 83 L C -0.286 176.583 176.870 -0.002 0.000 1.187 83 L CA 0.433 55.204 54.840 -0.116 0.000 0.895 83 L CB 0.232 42.217 42.059 -0.123 0.000 1.147 83 L HN 0.766 nan 8.230 nan 0.000 0.483 84 H N 4.710 123.686 119.070 -0.157 0.000 2.854 84 H HA 0.499 5.055 4.556 0.000 0.000 0.275 84 H C -0.588 174.685 175.328 -0.092 0.000 1.198 84 H CA 0.015 56.015 56.048 -0.079 0.000 1.489 84 H CB 0.992 30.733 29.762 -0.035 0.000 1.519 84 H HN 0.775 nan 8.280 nan 0.000 0.503 85 G N 0.984 109.597 108.800 -0.312 0.000 2.488 85 G HA2 0.263 4.224 3.960 0.000 0.000 0.301 85 G HA3 0.263 4.224 3.960 0.000 0.000 0.301 85 G C 0.385 175.172 174.900 -0.189 0.000 1.339 85 G CA -0.131 44.815 45.100 -0.257 0.000 0.803 85 G HN 0.459 nan 8.290 nan 0.000 0.482 86 G N -0.681 108.045 108.800 -0.124 0.000 2.492 86 G HA2 0.375 4.336 3.960 0.000 0.000 0.214 86 G HA3 0.375 4.336 3.960 0.000 0.000 0.214 86 G C 1.000 175.870 174.900 -0.051 0.000 1.147 86 G CA 1.750 46.802 45.100 -0.080 0.000 0.809 86 G HN 1.556 nan 8.290 nan 0.000 0.533 87 S N -0.266 115.414 115.700 -0.033 0.000 2.677 87 S HA 0.637 5.108 4.470 0.000 0.000 0.304 87 S C -1.921 172.622 174.600 -0.096 0.000 1.108 87 S CA -1.015 57.174 58.200 -0.018 0.000 0.944 87 S CB 2.425 65.701 63.200 0.126 0.000 1.127 87 S HN -0.050 nan 8.310 nan 0.000 0.511 88 P HA 0.247 nan 4.420 nan 0.000 0.251 88 P C -0.678 176.435 177.300 -0.312 0.000 1.223 88 P CA 0.011 62.903 63.100 -0.346 0.000 0.796 88 P CB -0.080 31.298 31.700 -0.535 0.000 1.068 89 W N 1.696 122.980 121.300 -0.027 0.000 2.375 89 W HA 0.408 5.069 4.660 0.001 0.000 0.336 89 W C -2.033 174.470 176.519 -0.027 0.000 1.160 89 W CA -2.640 54.693 57.345 -0.020 0.000 1.266 89 W CB -0.437 29.013 29.460 -0.016 0.000 1.195 89 W HN -0.204 nan 8.180 nan 0.000 0.599 90 P HA 0.040 nan 4.420 nan 0.000 0.271 90 P C -2.057 175.304 177.300 0.101 0.000 1.233 90 P CA -0.734 62.445 63.100 0.132 0.000 0.789 90 P CB -0.365 31.406 31.700 0.119 0.000 0.951 91 P HA 0.087 nan 4.420 nan 0.000 0.271 91 P C -0.894 176.412 177.300 0.010 0.000 1.216 91 P CA 0.038 63.161 63.100 0.039 0.000 0.776 91 P CB 0.300 32.015 31.700 0.026 0.000 0.881 92 c N 2.779 121.381 118.600 0.003 0.000 2.285 92 c HA 0.377 4.948 4.570 0.000 0.000 0.335 92 c C 0.568 174.537 174.090 -0.201 0.000 1.267 92 c CA -0.326 55.930 56.329 -0.120 0.000 1.762 92 c CB -0.379 42.103 42.510 -0.046 0.000 2.365 92 c HN 0.558 nan 8.230 nan 0.000 0.527 93 Q N 1.365 120.974 119.800 -0.319 0.000 2.290 93 Q HA 0.505 4.846 4.340 0.000 0.000 0.259 93 Q C -1.590 174.174 176.000 -0.393 0.000 0.941 93 Q CA -0.233 55.447 55.803 -0.205 0.000 0.912 93 Q CB 0.992 29.694 28.738 -0.061 0.000 1.244 93 Q HN 0.746 nan 8.270 nan 0.000 0.441 94 Y N 1.570 121.908 120.300 0.064 0.000 2.409 94 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 94 Y C -0.182 175.748 175.900 0.049 0.000 0.973 94 Y CA -1.020 57.117 58.100 0.061 0.000 1.064 94 Y CB 1.395 39.878 38.460 0.038 0.000 1.207 94 Y HN 0.364 nan 8.280 nan 0.000 0.452 95 R N 1.907 122.526 120.500 0.199 0.000 2.346 95 R HA 0.715 5.055 4.340 0.000 0.000 0.311 95 R C -0.643 175.737 176.300 0.134 0.000 0.983 95 R CA -0.855 55.300 56.100 0.091 0.000 0.880 95 R CB 1.468 31.762 30.300 -0.011 0.000 1.100 95 R HN 0.783 nan 8.270 nan 0.000 0.453 96 A N 2.030 124.920 122.820 0.117 0.000 2.301 96 A HA 0.561 4.881 4.320 0.000 0.000 0.312 96 A C -0.378 177.269 177.584 0.105 0.000 1.182 96 A CA -0.270 51.847 52.037 0.134 0.000 0.826 96 A CB 0.804 19.902 19.000 0.163 0.000 1.134 96 A HN 0.550 nan 8.150 nan 0.000 0.501 97 T N 2.088 116.710 114.554 0.112 0.000 2.864 97 T HA 0.570 4.920 4.350 0.000 0.000 0.299 97 T C -0.008 174.759 174.700 0.112 0.000 1.011 97 T CA 0.055 62.215 62.100 0.100 0.000 0.975 97 T CB 1.091 70.020 68.868 0.102 0.000 0.962 97 T HN 1.046 nan 8.240 nan 0.000 0.448 98 A N 2.706 125.588 122.820 0.104 0.000 2.327 98 A HA 0.929 5.249 4.320 0.000 0.000 0.283 98 A C 0.579 178.244 177.584 0.135 0.000 1.127 98 A CA -0.361 51.746 52.037 0.116 0.000 0.810 98 A CB 0.613 19.662 19.000 0.081 0.000 1.066 98 A HN 1.004 nan 8.150 nan 0.000 0.492 99 G N -0.805 108.099 108.800 0.174 0.000 2.660 99 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 99 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 99 G C -1.822 173.264 174.900 0.309 0.000 1.432 99 G CA -0.411 44.818 45.100 0.215 0.000 0.807 99 G HN 0.921 nan 8.290 nan 0.000 0.485 100 F N 1.388 121.410 119.950 0.121 0.000 2.676 100 F HA 0.753 5.280 4.527 0.000 0.000 0.371 100 F C 0.010 175.888 175.800 0.129 0.000 1.141 100 F CA -1.005 57.067 58.000 0.119 0.000 1.133 100 F CB 0.917 39.962 39.000 0.076 0.000 1.376 100 F HN 0.677 nan 8.300 nan 0.000 0.491 101 R N 3.497 123.939 120.500 -0.097 0.000 2.831 101 R HA 0.563 4.903 4.340 0.000 0.000 0.266 101 R C -1.399 174.890 176.300 -0.018 0.000 1.051 101 R CA -0.851 55.197 56.100 -0.088 0.000 0.943 101 R CB 1.366 31.711 30.300 0.076 0.000 1.228 101 R HN 0.590 nan 8.270 nan 0.000 0.467 102 N N 0.523 119.219 118.700 -0.005 0.000 2.513 102 N HA 0.363 5.104 4.740 0.000 0.000 0.274 102 N C -0.314 175.275 175.510 0.132 0.000 1.189 102 N CA -0.752 52.357 53.050 0.099 0.000 0.975 102 N CB 1.757 40.257 38.487 0.023 0.000 1.157 102 N HN 0.445 nan 8.380 nan 0.000 0.465 103 V N -1.709 118.311 119.914 0.177 0.000 2.850 103 V HA 0.738 4.858 4.120 0.000 0.000 0.315 103 V C -0.474 175.646 176.094 0.043 0.000 1.064 103 V CA -0.925 61.448 62.300 0.122 0.000 0.979 103 V CB 1.592 33.449 31.823 0.057 0.000 1.039 103 V HN 0.434 nan 8.190 nan 0.000 0.452 104 V N 4.108 124.030 119.914 0.014 0.000 2.409 104 V HA 0.709 4.829 4.120 0.000 0.000 0.291 104 V C 0.079 176.177 176.094 0.006 0.000 1.020 104 V CA 0.016 62.323 62.300 0.012 0.000 0.848 104 V CB 1.222 33.045 31.823 -0.001 0.000 0.990 104 V HN 1.161 nan 8.190 nan 0.000 0.430 105 V N 2.095 122.013 119.914 0.006 0.000 3.074 105 V HA 1.051 5.171 4.120 0.000 0.000 0.314 105 V C -0.088 176.018 176.094 0.021 0.000 1.117 105 V CA -0.957 61.335 62.300 -0.014 0.000 1.014 105 V CB 2.114 33.881 31.823 -0.093 0.000 1.057 105 V HN 1.026 nan 8.190 nan 0.000 0.438 106 A N 0.990 123.842 122.820 0.053 0.000 2.304 106 A HA 0.768 5.089 4.320 0.000 0.000 0.323 106 A C -0.233 177.338 177.584 -0.023 0.000 1.195 106 A CA -0.376 51.694 52.037 0.056 0.000 0.826 106 A CB 0.648 19.722 19.000 0.123 0.000 1.184 106 A HN 1.136 nan 8.150 nan 0.000 0.496 107 c N 1.497 120.079 118.600 -0.030 0.000 2.376 107 c HA 0.726 5.296 4.570 0.000 0.000 0.335 107 c C 0.128 174.194 174.090 -0.040 0.000 1.229 107 c CA -0.408 55.888 56.329 -0.055 0.000 1.867 107 c CB 0.433 42.911 42.510 -0.053 0.000 2.319 107 c HN 0.861 nan 8.230 nan 0.000 0.515 108 E N 2.264 122.435 120.200 -0.048 0.000 2.317 108 E HA 0.211 4.561 4.350 0.000 0.000 0.270 108 E C -0.792 175.779 176.600 -0.047 0.000 0.899 108 E CA -0.258 56.122 56.400 -0.034 0.000 0.814 108 E CB 1.098 30.789 29.700 -0.014 0.000 1.296 108 E HN 0.735 nan 8.360 nan 0.000 0.404 109 N N 1.688 120.360 118.700 -0.046 0.000 2.818 109 N HA -0.182 4.558 4.740 0.000 0.000 0.250 109 N C 0.548 176.009 175.510 -0.082 0.000 1.108 109 N CA 1.345 54.361 53.050 -0.056 0.000 0.745 109 N CB -1.253 37.202 38.487 -0.053 0.000 1.104 109 N HN 0.984 nan 8.380 nan 0.000 0.557 110 G N -1.034 107.718 108.800 -0.079 0.000 2.179 110 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 110 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 110 G C -0.165 174.648 174.900 -0.145 0.000 1.010 110 G CA 0.767 45.811 45.100 -0.093 0.000 0.736 110 G HN 0.441 nan 8.290 nan 0.000 0.513 111 L N 0.647 121.772 121.223 -0.163 0.000 2.401 111 L HA 0.556 4.896 4.340 0.000 0.000 0.266 111 L C -2.170 174.605 176.870 -0.157 0.000 0.991 111 L CA -2.587 52.108 54.840 -0.241 0.000 0.818 111 L CB 2.846 44.681 42.059 -0.374 0.000 1.321 111 L HN -0.137 nan 8.230 nan 0.000 0.413 112 P HA 0.068 nan 4.420 nan 0.000 0.276 112 P C 0.144 177.146 177.300 -0.496 0.000 1.235 112 P CA -0.096 62.739 63.100 -0.442 0.000 0.772 112 P CB 1.525 32.775 31.700 -0.750 0.000 0.871 113 V N -0.686 119.044 119.914 -0.308 0.000 3.451 113 V HA 0.335 4.455 4.120 0.000 0.000 0.288 113 V C 0.343 176.568 176.094 0.217 0.000 1.502 113 V CA 0.341 62.634 62.300 -0.012 0.000 1.026 113 V CB -0.632 31.240 31.823 0.081 0.000 0.840 113 V HN 0.683 nan 8.190 nan 0.000 0.437 114 H N 0.269 119.346 119.070 0.011 0.000 2.954 114 H HA 0.616 5.172 4.556 0.000 0.000 0.361 114 H C -2.222 173.206 175.328 0.165 0.000 1.122 114 H CA -0.587 55.561 56.048 0.166 0.000 1.217 114 H CB 2.774 32.583 29.762 0.078 0.000 1.776 114 H HN 0.268 nan 8.280 nan 0.000 0.533 115 L N 4.623 125.556 121.223 -0.483 0.000 2.287 115 L HA 0.237 4.577 4.340 0.000 0.000 0.287 115 L C -0.407 175.988 176.870 -0.792 0.000 1.022 115 L CA -0.407 54.130 54.840 -0.506 0.000 0.814 115 L CB 1.145 42.752 42.059 -0.754 0.000 1.217 115 L HN 0.619 nan 8.230 nan 0.000 0.420 116 D N 3.258 123.423 120.400 -0.391 0.000 2.348 116 D HA 0.031 4.671 4.640 0.000 0.000 0.259 116 D C 0.649 176.931 176.300 -0.031 0.000 1.296 116 D CA 0.225 54.134 54.000 -0.153 0.000 0.931 116 D CB 0.925 41.716 40.800 -0.014 0.000 1.067 116 D HN 0.494 nan 8.370 nan 0.000 0.503 117 Q N 1.995 121.795 119.800 0.001 0.000 2.369 117 Q HA -0.097 4.244 4.340 0.000 0.000 0.206 117 Q C 1.883 177.961 176.000 0.130 0.000 0.963 117 Q CA 0.583 56.465 55.803 0.132 0.000 0.894 117 Q CB -0.068 28.716 28.738 0.077 0.000 0.965 117 Q HN 0.686 nan 8.270 nan 0.000 0.475 118 S N 1.176 116.901 115.700 0.041 0.000 2.359 118 S HA -0.195 4.275 4.470 0.000 0.000 0.224 118 S C 2.014 176.576 174.600 -0.063 0.000 1.035 118 S CA 1.436 59.638 58.200 0.004 0.000 1.018 118 S CB -0.939 62.257 63.200 -0.007 0.000 0.876 118 S HN 0.558 nan 8.310 nan 0.000 0.448 119 I N -2.155 118.294 120.570 -0.202 0.000 2.657 119 I HA 0.020 4.190 4.170 0.000 0.000 0.261 119 I C 1.488 177.347 176.117 -0.429 0.000 1.212 119 I CA 1.290 62.374 61.300 -0.360 0.000 1.453 119 I CB -0.630 37.049 38.000 -0.536 0.000 1.092 119 I HN 0.125 nan 8.210 nan 0.000 0.452 120 F N 0.726 120.669 119.950 -0.012 0.000 2.765 120 F HA 0.283 4.810 4.527 0.001 0.000 0.302 120 F C 2.335 178.141 175.800 0.011 0.000 1.111 120 F CA -0.070 57.929 58.000 -0.003 0.000 1.359 120 F CB -0.482 38.507 39.000 -0.019 0.000 1.097 120 F HN -0.083 nan 8.300 nan 0.000 0.577 121 R N 0.505 121.082 120.500 0.128 0.000 2.151 121 R HA -0.057 4.283 4.340 0.000 0.000 0.220 121 R C 1.139 177.488 176.300 0.083 0.000 1.120 121 R CA 1.246 57.403 56.100 0.095 0.000 0.882 121 R CB -0.069 30.264 30.300 0.055 0.000 0.806 121 R HN -0.055 nan 8.270 nan 0.000 0.440 122 R N 1.126 121.656 120.500 0.049 0.000 2.346 122 R HA 0.289 4.629 4.340 0.000 0.000 0.311 122 R C -2.321 174.000 176.300 0.034 0.000 0.983 122 R CA -1.882 54.244 56.100 0.044 0.000 0.880 122 R CB 1.125 31.442 30.300 0.028 0.000 1.100 122 R HN 0.193 nan 8.270 nan 0.000 0.453 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.126 63.100 0.043 0.000 0.800 123 P CB 0.000 31.741 31.700 0.068 0.000 0.726