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 2h8i_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADP c 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.663 174.600 0.104 0.000 1.055 1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 1 S CB 0.000 63.230 63.200 0.051 0.000 0.593 2 L N 0.680 121.978 121.223 0.126 0.000 2.362 2 L HA 0.118 4.459 4.340 0.000 0.000 0.219 2 L C 2.190 179.117 176.870 0.095 0.000 1.134 2 L CA 1.284 56.200 54.840 0.127 0.000 0.807 2 L CB -0.578 41.557 42.059 0.127 0.000 0.927 2 L HN 0.707 nan 8.230 nan 0.000 0.447 3 F N 1.370 121.315 119.950 -0.009 0.000 2.113 3 F HA -0.194 4.333 4.527 0.001 0.000 0.297 3 F C 2.309 178.095 175.800 -0.023 0.000 1.103 3 F CA 1.756 59.742 58.000 -0.022 0.000 1.248 3 F CB 0.038 39.013 39.000 -0.041 0.000 0.999 3 F HN -0.021 nan 8.300 nan 0.000 0.475 4 E N 0.334 120.448 120.200 -0.143 0.000 2.072 4 E HA -0.156 4.194 4.350 0.000 0.000 0.191 4 E C 1.983 178.486 176.600 -0.160 0.000 0.985 4 E CA 1.259 57.553 56.400 -0.178 0.000 0.801 4 E CB -0.616 28.819 29.700 -0.441 0.000 0.750 4 E HN 0.444 nan 8.360 nan 0.000 0.452 5 L N 0.175 121.363 121.223 -0.057 0.000 2.046 5 L HA -0.017 4.323 4.340 0.000 0.000 0.208 5 L C 2.062 178.859 176.870 -0.121 0.000 1.077 5 L CA 2.319 57.142 54.840 -0.028 0.000 0.747 5 L CB -0.907 41.222 42.059 0.116 0.000 0.896 5 L HN 0.162 nan 8.230 nan 0.000 0.432 6 G N -0.792 107.927 108.800 -0.136 0.000 2.408 6 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 6 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 6 G C 1.711 176.477 174.900 -0.224 0.000 1.150 6 G CA 0.814 45.827 45.100 -0.144 0.000 0.776 6 G HN 0.461 nan 8.290 nan 0.000 0.542 7 K N -0.329 119.863 120.400 -0.346 0.000 2.057 7 K HA 0.067 4.387 4.320 0.000 0.000 0.206 7 K C 2.569 179.016 176.600 -0.254 0.000 1.050 7 K CA 0.960 57.041 56.287 -0.343 0.000 0.935 7 K CB -0.211 32.032 32.500 -0.428 0.000 0.715 7 K HN 0.275 nan 8.250 nan 0.000 0.439 8 M N 0.314 119.779 119.600 -0.225 0.000 2.117 8 M HA -0.147 4.333 4.480 0.000 0.000 0.262 8 M C 2.091 178.256 176.300 -0.225 0.000 1.065 8 M CA 1.490 56.643 55.300 -0.245 0.000 1.114 8 M CB -0.218 32.214 32.600 -0.281 0.000 1.361 8 M HN 0.176 nan 8.290 nan 0.000 0.408 9 I N -0.016 120.431 120.570 -0.205 0.000 2.226 9 I HA -0.290 3.880 4.170 0.000 0.000 0.245 9 I C 2.370 178.401 176.117 -0.142 0.000 1.100 9 I CA 0.860 62.048 61.300 -0.186 0.000 1.374 9 I CB -0.303 37.590 38.000 -0.180 0.000 1.057 9 I HN 0.254 nan 8.210 nan 0.000 0.413 10 L N 0.512 121.641 121.223 -0.156 0.000 2.056 10 L HA -0.232 4.109 4.340 0.000 0.000 0.207 10 L C 2.441 179.187 176.870 -0.206 0.000 1.078 10 L CA 1.853 56.605 54.840 -0.147 0.000 0.749 10 L CB -0.616 41.349 42.059 -0.156 0.000 0.901 10 L HN 0.215 nan 8.230 nan 0.000 0.433 11 Q N -0.896 118.686 119.800 -0.364 0.000 2.084 11 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 11 Q C 2.097 177.940 176.000 -0.262 0.000 0.978 11 Q CA 1.671 57.094 55.803 -0.633 0.000 0.844 11 Q CB -0.046 27.807 28.738 -1.475 0.000 0.898 11 Q HN 0.518 nan 8.270 nan 0.000 0.426 12 E N -0.539 119.592 120.200 -0.115 0.000 2.051 12 E HA -0.065 4.285 4.350 0.000 0.000 0.189 12 E C 1.778 178.395 176.600 0.030 0.000 0.979 12 E CA 1.142 57.582 56.400 0.066 0.000 0.803 12 E CB 0.034 29.750 29.700 0.027 0.000 0.761 12 E HN 0.175 nan 8.360 nan 0.000 0.451 13 T N -1.286 113.253 114.554 -0.025 0.000 3.040 13 T HA 0.145 4.495 4.350 0.000 0.000 0.252 13 T C 1.120 175.811 174.700 -0.015 0.000 1.064 13 T CA 0.907 63.002 62.100 -0.008 0.000 1.110 13 T CB 0.205 69.079 68.868 0.011 0.000 0.921 13 T HN 0.405 nan 8.240 nan 0.000 0.480 14 G N 1.969 110.750 108.800 -0.032 0.000 2.175 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.265 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.265 14 G C 0.039 174.907 174.900 -0.052 0.000 0.979 14 G CA 0.339 45.416 45.100 -0.039 0.000 0.663 14 G HN 0.369 nan 8.290 nan 0.000 0.533 15 K N 0.475 120.845 120.400 -0.051 0.000 2.118 15 K HA 0.350 4.670 4.320 0.000 0.000 0.254 15 K C 0.308 176.879 176.600 -0.048 0.000 0.961 15 K CA -1.451 54.787 56.287 -0.081 0.000 0.876 15 K CB 0.625 33.027 32.500 -0.163 0.000 1.077 15 K HN 0.172 nan 8.250 nan 0.000 0.440 16 N N 3.523 122.188 118.700 -0.058 0.000 2.374 16 N HA -0.050 4.690 4.740 0.000 0.000 0.269 16 N C -1.745 173.763 175.510 -0.003 0.000 1.310 16 N CA -0.741 52.292 53.050 -0.029 0.000 0.877 16 N CB 0.680 39.154 38.487 -0.021 0.000 1.096 16 N HN 0.146 nan 8.380 nan 0.000 0.484 17 P HA -0.070 nan 4.420 nan 0.000 0.216 17 P C 0.860 178.233 177.300 0.123 0.000 1.153 17 P CA 1.202 64.382 63.100 0.133 0.000 0.848 17 P CB 0.103 31.838 31.700 0.057 0.000 0.787 18 A N 0.192 123.059 122.820 0.078 0.000 1.855 18 A HA -0.200 4.120 4.320 0.000 0.000 0.215 18 A C 2.352 179.992 177.584 0.093 0.000 1.191 18 A CA 1.963 54.058 52.037 0.097 0.000 0.613 18 A CB -1.234 17.822 19.000 0.092 0.000 0.829 18 A HN 0.110 nan 8.150 nan 0.000 0.442 19 K N -0.697 119.739 120.400 0.060 0.000 2.057 19 K HA -0.064 4.256 4.320 0.000 0.000 0.206 19 K C 2.230 178.761 176.600 -0.116 0.000 1.050 19 K CA 1.534 57.848 56.287 0.046 0.000 0.935 19 K CB -0.147 32.386 32.500 0.055 0.000 0.715 19 K HN 0.399 nan 8.250 nan 0.000 0.439 20 S N -0.944 114.642 115.700 -0.191 0.000 2.425 20 S HA -0.000 4.470 4.470 0.000 0.000 0.225 20 S C 0.779 175.116 174.600 -0.438 0.000 1.024 20 S CA 0.685 58.628 58.200 -0.429 0.000 0.951 20 S CB 0.064 62.727 63.200 -0.894 0.000 0.796 20 S HN 0.382 nan 8.310 nan 0.000 0.498 21 Y N -0.734 119.613 120.300 0.078 0.000 2.499 21 Y HA 0.328 4.878 4.550 -0.000 0.000 0.253 21 Y C 2.152 178.111 175.900 0.097 0.000 1.105 21 Y CA -0.252 57.901 58.100 0.088 0.000 1.240 21 Y CB -0.207 38.242 38.460 -0.018 0.000 1.289 21 Y HN 0.237 nan 8.280 nan 0.000 0.534 22 G N 0.680 109.599 108.800 0.199 0.000 2.462 22 G HA2 -0.075 3.885 3.960 0.000 0.000 0.220 22 G HA3 -0.075 3.885 3.960 0.000 0.000 0.220 22 G C 1.248 176.260 174.900 0.187 0.000 1.121 22 G CA 1.169 46.376 45.100 0.178 0.000 0.758 22 G HN 0.380 nan 8.290 nan 0.000 0.559 23 A N -1.597 121.333 122.820 0.183 0.000 2.630 23 A HA 0.495 4.815 4.320 0.000 0.000 0.287 23 A C -0.198 177.494 177.584 0.179 0.000 1.040 23 A CA -0.604 51.547 52.037 0.190 0.000 0.971 23 A CB -0.009 19.145 19.000 0.257 0.000 1.241 23 A HN 0.214 nan 8.150 nan 0.000 0.558 24 Y N 1.494 121.834 120.300 0.065 0.000 2.442 24 Y HA 0.387 4.937 4.550 -0.000 0.000 0.330 24 Y C 1.246 177.158 175.900 0.021 0.000 1.129 24 Y CA 1.272 59.392 58.100 0.034 0.000 1.365 24 Y CB 0.193 38.697 38.460 0.074 0.000 1.233 24 Y HN 0.873 nan 8.280 nan 0.000 0.529 25 G N 3.345 111.920 108.800 -0.376 0.000 2.575 25 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 25 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 25 G C 0.646 175.505 174.900 -0.069 0.000 1.264 25 G CA -0.098 44.724 45.100 -0.463 0.000 0.935 25 G HN 0.883 nan 8.290 nan 0.000 0.568 26 c N 0.460 119.018 118.600 -0.071 0.000 2.696 26 c HA 0.300 4.870 4.570 0.000 0.000 0.264 26 c C 2.078 176.227 174.090 0.099 0.000 1.288 26 c CA 0.722 57.095 56.329 0.072 0.000 1.717 26 c CB -1.055 41.480 42.510 0.042 0.000 1.893 26 c HN 0.616 nan 8.230 nan 0.000 0.577 27 N N -0.736 118.030 118.700 0.109 0.000 2.297 27 N HA 0.081 4.821 4.740 0.000 0.000 0.208 27 N C -0.261 175.327 175.510 0.130 0.000 1.176 27 N CA 0.201 53.327 53.050 0.125 0.000 0.882 27 N CB 0.445 39.025 38.487 0.156 0.000 1.134 27 N HN 0.350 nan 8.380 nan 0.000 0.489 28 c N 2.233 120.936 118.600 0.171 0.000 2.394 28 c HA 0.689 5.259 4.570 0.000 0.000 0.362 28 c C 1.291 175.489 174.090 0.179 0.000 1.268 28 c CA -0.248 56.190 56.329 0.182 0.000 1.828 28 c CB -0.324 42.347 42.510 0.267 0.000 2.442 28 c HN 0.643 nan 8.230 nan 0.000 0.549 29 G N 2.560 111.452 108.800 0.153 0.000 2.582 29 G HA2 0.057 4.017 3.960 0.000 0.000 0.222 29 G HA3 0.057 4.017 3.960 0.000 0.000 0.222 29 G C -0.407 174.574 174.900 0.135 0.000 1.311 29 G CA -0.412 44.779 45.100 0.153 0.000 0.915 29 G HN 1.756 nan 8.290 nan 0.000 0.528 30 V N -1.491 118.500 119.914 0.129 0.000 2.788 30 V HA 0.515 4.635 4.120 0.000 0.000 0.307 30 V C 1.351 177.505 176.094 0.100 0.000 1.069 30 V CA 1.030 63.396 62.300 0.109 0.000 1.173 30 V CB 0.748 32.631 31.823 0.100 0.000 0.925 30 V HN 2.582 nan 8.190 nan 0.000 0.492 31 L N 3.434 124.707 121.223 0.084 0.000 2.869 31 L HA 0.260 4.600 4.340 0.000 0.000 0.656 31 L C 0.191 177.103 176.870 0.070 0.000 1.328 31 L CA 0.670 55.553 54.840 0.072 0.000 1.185 31 L CB -1.127 40.976 42.059 0.073 0.000 1.974 31 L HN 2.516 nan 8.230 nan 0.000 0.851 32 G N 0.807 109.644 108.800 0.061 0.000 2.661 32 G HA2 -0.125 3.835 3.960 0.000 0.000 0.685 32 G HA3 -0.125 3.835 3.960 0.000 0.000 0.685 32 G C -0.752 174.179 174.900 0.053 0.000 1.298 32 G CA -0.265 44.865 45.100 0.050 0.000 0.855 32 G HN 0.515 nan 8.290 nan 0.000 0.560 33 R N -0.239 120.286 120.500 0.042 0.000 2.532 33 R HA 0.694 5.034 4.340 0.000 0.000 0.295 33 R C 0.616 176.974 176.300 0.097 0.000 0.968 33 R CA 0.052 56.190 56.100 0.064 0.000 0.916 33 R CB 1.813 32.114 30.300 0.003 0.000 1.124 33 R HN 1.109 nan 8.270 nan 0.000 0.463 34 G N 1.138 110.016 108.800 0.130 0.000 2.949 34 G HA2 0.208 4.168 3.960 0.000 0.000 0.285 34 G HA3 0.208 4.168 3.960 0.000 0.000 0.285 34 G C -1.195 173.774 174.900 0.114 0.000 1.395 34 G CA -0.703 44.462 45.100 0.108 0.000 0.901 34 G HN 0.440 nan 8.290 nan 0.000 0.519 35 K N 0.877 121.309 120.400 0.053 0.000 2.453 35 K HA 0.140 4.460 4.320 0.000 0.000 0.280 35 K C -2.602 173.967 176.600 -0.052 0.000 1.045 35 K CA -0.841 55.439 56.287 -0.012 0.000 1.059 35 K CB 0.694 33.183 32.500 -0.018 0.000 0.901 35 K HN 0.001 nan 8.250 nan 0.000 0.475 36 P HA 0.041 nan 4.420 nan 0.000 0.265 36 P C 0.252 177.449 177.300 -0.170 0.000 1.193 36 P CA -0.206 62.826 63.100 -0.114 0.000 0.765 36 P CB 0.446 32.063 31.700 -0.137 0.000 0.823 37 K N 1.688 121.912 120.400 -0.292 0.000 2.228 37 K HA 0.020 4.340 4.320 0.000 0.000 0.202 37 K C 0.599 177.069 176.600 -0.216 0.000 1.051 37 K CA 1.295 57.315 56.287 -0.445 0.000 0.960 37 K CB -0.416 31.334 32.500 -1.250 0.000 0.743 37 K HN 0.681 nan 8.250 nan 0.000 0.458 38 D N -3.278 117.060 120.400 -0.105 0.000 2.865 38 D HA 0.219 4.859 4.640 0.000 0.000 0.343 38 D C 0.591 176.908 176.300 0.028 0.000 1.372 38 D CA -0.021 53.996 54.000 0.028 0.000 0.862 38 D CB -0.046 40.860 40.800 0.177 0.000 1.425 38 D HN -0.164 nan 8.370 nan 0.000 0.501 39 A N -0.116 122.733 122.820 0.047 0.000 1.858 39 A HA -0.092 4.228 4.320 0.000 0.000 0.216 39 A C 1.996 179.592 177.584 0.020 0.000 1.190 39 A CA 2.922 54.973 52.037 0.024 0.000 0.617 39 A CB -1.528 17.490 19.000 0.031 0.000 0.827 39 A HN 0.617 nan 8.150 nan 0.000 0.443 40 T N -0.111 114.465 114.554 0.038 0.000 2.635 40 T HA -0.194 4.157 4.350 0.000 0.000 0.267 40 T C 1.756 176.445 174.700 -0.018 0.000 1.040 40 T CA 1.808 63.888 62.100 -0.034 0.000 1.156 40 T CB -0.497 68.270 68.868 -0.169 0.000 0.863 40 T HN 0.542 nan 8.240 nan 0.000 0.430 41 D N 0.542 121.002 120.400 0.100 0.000 2.149 41 D HA -0.088 4.552 4.640 0.000 0.000 0.198 41 D C 2.282 178.621 176.300 0.066 0.000 0.990 41 D CA 0.884 54.956 54.000 0.121 0.000 0.839 41 D CB -0.245 40.591 40.800 0.059 0.000 0.948 41 D HN 0.263 nan 8.370 nan 0.000 0.460 42 R N -0.289 120.225 120.500 0.023 0.000 2.096 42 R HA -0.123 4.217 4.340 0.000 0.000 0.235 42 R C 2.309 178.647 176.300 0.063 0.000 1.127 42 R CA 1.397 57.506 56.100 0.015 0.000 0.968 42 R CB -0.481 29.795 30.300 -0.041 0.000 0.861 42 R HN 0.259 nan 8.270 nan 0.000 0.440 43 c N -0.220 118.387 118.600 0.011 0.000 2.413 43 c HA -0.176 4.394 4.570 0.000 0.000 0.276 43 c C 2.919 177.009 174.090 0.000 0.000 1.236 43 c CA 0.643 56.959 56.329 -0.022 0.000 1.735 43 c CB -1.054 41.393 42.510 -0.105 0.000 2.031 43 c HN 0.670 nan 8.230 nan 0.000 0.474 44 c N -0.973 117.633 118.600 0.009 0.000 2.440 44 c HA -0.101 4.469 4.570 0.000 0.000 0.278 44 c C 2.519 176.665 174.090 0.093 0.000 1.295 44 c CA 0.886 57.236 56.329 0.035 0.000 1.738 44 c CB -1.638 40.905 42.510 0.054 0.000 1.987 44 c HN 0.718 nan 8.230 nan 0.000 0.492 45 Y N 1.880 122.176 120.300 -0.007 0.000 2.114 45 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 45 Y C 2.330 178.217 175.900 -0.022 0.000 1.165 45 Y CA 2.084 60.177 58.100 -0.011 0.000 1.148 45 Y CB -0.498 37.954 38.460 -0.012 0.000 0.972 45 Y HN 0.131 nan 8.280 nan 0.000 0.504 46 V N 0.460 120.497 119.914 0.206 0.000 2.358 46 V HA -0.326 3.794 4.120 0.000 0.000 0.246 46 V C 2.482 178.561 176.094 -0.025 0.000 1.047 46 V CA 2.311 64.668 62.300 0.094 0.000 1.035 46 V CB -1.024 30.866 31.823 0.112 0.000 0.658 46 V HN 0.612 nan 8.190 nan 0.000 0.452 47 H N 0.678 119.650 119.070 -0.164 0.000 2.319 47 H HA -0.196 4.361 4.556 0.000 0.000 0.299 47 H C 2.427 177.484 175.328 -0.451 0.000 1.092 47 H CA 2.090 57.947 56.048 -0.320 0.000 1.302 47 H CB 0.206 29.755 29.762 -0.355 0.000 1.373 47 H HN 0.377 nan 8.280 nan 0.000 0.497 48 K N -0.222 119.959 120.400 -0.366 0.000 2.097 48 K HA -0.106 4.214 4.320 0.000 0.000 0.205 48 K C 2.572 179.019 176.600 -0.254 0.000 1.050 48 K CA 1.235 57.311 56.287 -0.352 0.000 0.938 48 K CB -0.014 32.365 32.500 -0.202 0.000 0.718 48 K HN 0.304 nan 8.250 nan 0.000 0.442 49 c N 0.240 118.667 118.600 -0.288 0.000 2.413 49 c HA -0.178 4.392 4.570 0.000 0.000 0.276 49 c C 2.979 176.999 174.090 -0.117 0.000 1.248 49 c CA 0.314 56.510 56.329 -0.223 0.000 1.742 49 c CB -0.861 41.488 42.510 -0.268 0.000 2.017 49 c HN 0.670 nan 8.230 nan 0.000 0.481 50 c N -0.270 118.259 118.600 -0.119 0.000 2.429 50 c HA -0.136 4.434 4.570 0.000 0.000 0.277 50 c C 2.648 176.766 174.090 0.046 0.000 1.262 50 c CA 0.971 57.273 56.329 -0.043 0.000 1.733 50 c CB -1.550 40.929 42.510 -0.051 0.000 2.010 50 c HN 0.650 nan 8.230 nan 0.000 0.483 51 Y N 1.252 121.429 120.300 -0.205 0.000 2.224 51 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 51 Y C 2.533 178.360 175.900 -0.122 0.000 1.146 51 Y CA 1.353 59.340 58.100 -0.187 0.000 1.182 51 Y CB -0.831 37.484 38.460 -0.241 0.000 0.983 51 Y HN 0.447 nan 8.280 nan 0.000 0.524 52 K N 0.467 120.898 120.400 0.053 0.000 2.209 52 K HA -0.170 4.151 4.320 0.000 0.000 0.204 52 K C 1.804 178.399 176.600 -0.008 0.000 1.048 52 K CA 1.402 57.690 56.287 0.002 0.000 0.940 52 K CB -0.102 32.380 32.500 -0.030 0.000 0.729 52 K HN 0.344 nan 8.250 nan 0.000 0.451 53 K N 0.506 120.904 120.400 -0.005 0.000 2.458 53 K HA 0.019 4.339 4.320 0.000 0.000 0.194 53 K C -0.248 176.343 176.600 -0.014 0.000 1.024 53 K CA 0.020 56.301 56.287 -0.010 0.000 1.108 53 K CB 0.206 32.700 32.500 -0.009 0.000 0.846 53 K HN -0.114 nan 8.250 nan 0.000 0.518 54 L N 2.722 123.932 121.223 -0.021 0.000 2.305 54 L HA 0.130 4.470 4.340 0.000 0.000 0.281 54 L C 1.330 178.174 176.870 -0.042 0.000 1.085 54 L CA 0.176 54.990 54.840 -0.042 0.000 0.813 54 L CB 1.421 43.430 42.059 -0.083 0.000 1.157 54 L HN 0.322 nan 8.230 nan 0.000 0.436 55 T N -0.821 113.711 114.554 -0.036 0.000 3.401 55 T HA 0.079 4.430 4.350 0.000 0.000 0.225 55 T C 1.439 176.121 174.700 -0.029 0.000 0.961 55 T CA 0.488 62.571 62.100 -0.028 0.000 1.429 55 T CB -0.872 67.984 68.868 -0.020 0.000 1.213 55 T HN 0.529 nan 8.240 nan 0.000 0.440 56 G N 1.274 110.059 108.800 -0.025 0.000 2.776 56 G HA2 0.260 4.220 3.960 0.000 0.000 0.209 56 G HA3 0.260 4.220 3.960 0.000 0.000 0.209 56 G C 0.661 175.547 174.900 -0.023 0.000 1.145 56 G CA 0.544 45.632 45.100 -0.020 0.000 0.791 56 G HN 1.056 nan 8.290 nan 0.000 0.530 57 c N -1.677 116.900 118.600 -0.038 0.000 3.236 57 c HA 0.760 5.330 4.570 0.000 0.000 0.312 57 c C -0.727 173.318 174.090 -0.074 0.000 1.374 57 c CA -1.771 54.533 56.329 -0.041 0.000 1.455 57 c CB 1.672 44.166 42.510 -0.027 0.000 1.834 57 c HN 0.083 nan 8.230 nan 0.000 0.460 58 N N 1.152 119.813 118.700 -0.064 0.000 2.469 58 N HA 0.487 5.227 4.740 0.000 0.000 0.253 58 N C -2.099 173.343 175.510 -0.114 0.000 0.970 58 N CA -2.271 50.727 53.050 -0.087 0.000 0.940 58 N CB 1.579 40.040 38.487 -0.043 0.000 1.128 58 N HN 0.463 nan 8.380 nan 0.000 0.503 59 P HA 0.040 nan 4.420 nan 0.000 0.230 59 P C 0.629 177.873 177.300 -0.092 0.000 1.158 59 P CA 0.905 63.802 63.100 -0.338 0.000 0.769 59 P CB 0.548 31.593 31.700 -1.091 0.000 0.807 60 K N -0.426 119.945 120.400 -0.050 0.000 2.128 60 K HA 0.086 4.407 4.320 0.000 0.000 0.202 60 K C 1.736 178.362 176.600 0.043 0.000 1.050 60 K CA 1.097 57.404 56.287 0.032 0.000 0.966 60 K CB 0.168 32.692 32.500 0.041 0.000 0.759 60 K HN -0.058 nan 8.250 nan 0.000 0.454 61 K N -0.155 120.258 120.400 0.022 0.000 2.365 61 K HA 0.092 4.412 4.320 0.000 0.000 0.195 61 K C -0.502 176.114 176.600 0.028 0.000 1.079 61 K CA 0.046 56.348 56.287 0.025 0.000 0.979 61 K CB 0.505 33.014 32.500 0.015 0.000 0.929 61 K HN -0.008 nan 8.250 nan 0.000 0.523 62 D N 2.770 123.190 120.400 0.033 0.000 2.358 62 D HA 0.037 4.678 4.640 0.000 0.000 0.258 62 D C 0.180 176.532 176.300 0.086 0.000 1.223 62 D CA 0.322 54.356 54.000 0.057 0.000 0.886 62 D CB 0.575 41.412 40.800 0.061 0.000 1.120 62 D HN -0.120 nan 8.370 nan 0.000 0.482 63 R N 2.173 122.701 120.500 0.046 0.000 2.738 63 R HA 0.264 4.605 4.340 0.000 0.000 0.268 63 R C -0.066 176.301 176.300 0.111 0.000 1.062 63 R CA -0.068 56.033 56.100 0.001 0.000 1.158 63 R CB -0.011 30.284 30.300 -0.008 0.000 1.046 63 R HN 0.542 nan 8.270 nan 0.000 0.493 64 Y N -3.658 116.715 120.300 0.123 0.000 2.638 64 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 64 Y C -1.139 174.862 175.900 0.168 0.000 1.155 64 Y CA -1.275 56.898 58.100 0.121 0.000 1.046 64 Y CB 0.890 39.414 38.460 0.107 0.000 1.303 64 Y HN 0.359 nan 8.280 nan 0.000 0.460 65 S N 1.886 117.848 115.700 0.437 0.000 2.462 65 S HA 0.656 5.126 4.470 0.000 0.000 0.294 65 S C -1.409 173.460 174.600 0.450 0.000 1.144 65 S CA -0.658 57.724 58.200 0.303 0.000 1.088 65 S CB 0.323 63.624 63.200 0.168 0.000 1.009 65 S HN 0.786 nan 8.310 nan 0.000 0.484 66 Y N -0.111 120.333 120.300 0.241 0.000 2.625 66 Y HA 0.807 5.357 4.550 -0.000 0.000 0.338 66 Y C -0.704 175.299 175.900 0.171 0.000 1.123 66 Y CA -1.165 57.065 58.100 0.216 0.000 1.046 66 Y CB 0.815 39.447 38.460 0.285 0.000 1.299 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 S N 1.472 117.249 115.700 0.127 0.000 2.599 67 S HA 0.448 4.918 4.470 0.000 0.000 0.294 67 S C -1.802 172.961 174.600 0.272 0.000 1.094 67 S CA -0.703 57.500 58.200 0.004 0.000 0.931 67 S CB 1.942 65.169 63.200 0.046 0.000 1.093 67 S HN 1.070 nan 8.310 nan 0.000 0.488 68 W N 3.055 124.348 121.300 -0.012 0.000 2.282 68 W HA 0.467 5.127 4.660 -0.000 0.000 0.322 68 W C -1.001 175.542 176.519 0.040 0.000 1.011 68 W CA -0.593 56.803 57.345 0.085 0.000 1.392 68 W CB 0.747 30.253 29.460 0.076 0.000 1.215 68 W HN 0.819 nan 8.180 nan 0.000 0.394 69 K N 6.401 126.750 120.400 -0.086 0.000 2.358 69 K HA 0.103 4.424 4.320 0.000 0.000 0.260 69 K C 0.021 176.445 176.600 -0.293 0.000 0.956 69 K CA -0.261 55.944 56.287 -0.137 0.000 0.834 69 K CB 0.743 33.213 32.500 -0.051 0.000 1.102 69 K HN 0.491 nan 8.250 nan 0.000 0.431 70 D N 4.451 124.682 120.400 -0.281 0.000 2.689 70 D HA -0.170 4.470 4.640 0.000 0.000 0.237 70 D C -0.814 175.185 176.300 -0.501 0.000 1.148 70 D CA 1.102 54.929 54.000 -0.288 0.000 0.656 70 D CB -0.424 40.268 40.800 -0.180 0.000 1.050 70 D HN 0.865 nan 8.370 nan 0.000 0.426 71 K N -1.640 118.186 120.400 -0.957 0.000 3.035 71 K HA -0.248 4.072 4.320 0.000 0.000 0.262 71 K C 0.201 175.960 176.600 -1.402 0.000 1.024 71 K CA 1.385 56.709 56.287 -1.606 0.000 0.748 71 K CB -1.672 30.448 32.500 -0.632 0.000 1.247 71 K HN 0.492 nan 8.250 nan 0.000 0.482 72 T N -0.844 113.077 114.554 -1.055 0.000 2.916 72 T HA 0.583 4.933 4.350 0.000 0.000 0.298 72 T C -0.096 174.554 174.700 -0.083 0.000 1.031 72 T CA -0.968 60.870 62.100 -0.438 0.000 0.993 72 T CB 1.259 69.996 68.868 -0.217 0.000 1.045 72 T HN 0.202 nan 8.240 nan 0.000 0.454 73 I N 3.967 124.662 120.570 0.208 0.000 2.556 73 I HA 0.361 4.531 4.170 0.000 0.000 0.284 73 I C -0.354 175.898 176.117 0.225 0.000 1.114 73 I CA -0.397 61.131 61.300 0.379 0.000 1.418 73 I CB 1.142 39.288 38.000 0.244 0.000 1.394 73 I HN 0.370 nan 8.210 nan 0.000 0.552 74 V N 6.307 126.401 119.914 0.299 0.000 2.409 74 V HA 0.205 4.325 4.120 0.000 0.000 0.290 74 V C -0.205 176.037 176.094 0.247 0.000 1.017 74 V CA -0.708 61.705 62.300 0.188 0.000 0.841 74 V CB 1.433 33.332 31.823 0.126 0.000 1.003 74 V HN 0.812 nan 8.190 nan 0.000 0.426 75 c N 4.516 123.216 118.600 0.168 0.000 2.585 75 c HA 0.559 5.129 4.570 0.000 0.000 0.406 75 c C 1.526 175.697 174.090 0.135 0.000 1.312 75 c CA -0.082 56.344 56.329 0.162 0.000 1.924 75 c CB 0.030 42.563 42.510 0.040 0.000 2.578 75 c HN 1.072 nan 8.230 nan 0.000 0.580 76 G N 1.865 110.766 108.800 0.168 0.000 2.699 76 G HA2 0.113 4.073 3.960 0.000 0.000 0.246 76 G HA3 0.113 4.073 3.960 0.000 0.000 0.246 76 G C 0.843 175.787 174.900 0.073 0.000 1.219 76 G CA -0.095 45.075 45.100 0.117 0.000 0.866 76 G HN 0.899 nan 8.290 nan 0.000 0.572 77 E N 0.126 120.359 120.200 0.056 0.000 2.049 77 E HA -0.211 4.140 4.350 0.000 0.000 0.198 77 E C 0.811 177.432 176.600 0.036 0.000 1.007 77 E CA 1.156 57.578 56.400 0.037 0.000 0.809 77 E CB -0.104 29.615 29.700 0.032 0.000 0.749 77 E HN 0.590 nan 8.360 nan 0.000 0.450 78 N N 1.070 119.802 118.700 0.052 0.000 5.495 78 N HA -0.230 4.510 4.740 0.000 0.000 0.335 78 N C -0.278 175.251 175.510 0.032 0.000 0.914 78 N CA 1.389 54.472 53.050 0.054 0.000 1.149 78 N CB -1.183 37.339 38.487 0.059 0.000 0.791 78 N HN 0.394 nan 8.380 nan 0.000 0.517 79 N N 1.190 119.908 118.700 0.028 0.000 2.379 79 N HA 0.320 5.060 4.740 0.000 0.000 0.260 79 N C -1.803 173.707 175.510 0.001 0.000 1.254 79 N CA -0.931 52.127 53.050 0.014 0.000 0.958 79 N CB -0.283 38.212 38.487 0.014 0.000 1.208 79 N HN 0.245 nan 8.380 nan 0.000 0.532 80 P HA -0.259 nan 4.420 nan 0.000 0.217 80 P C 1.276 178.561 177.300 -0.025 0.000 1.162 80 P CA 1.525 64.617 63.100 -0.013 0.000 0.901 80 P CB -0.292 31.402 31.700 -0.010 0.000 0.793 81 c N -1.122 117.463 118.600 -0.025 0.000 2.457 81 c HA -0.004 4.566 4.570 0.000 0.000 0.278 81 c C 2.939 176.991 174.090 -0.063 0.000 1.309 81 c CA 0.373 56.678 56.329 -0.040 0.000 1.735 81 c CB -1.929 40.561 42.510 -0.033 0.000 1.992 81 c HN 0.083 nan 8.230 nan 0.000 0.493 82 L N 0.789 121.984 121.223 -0.047 0.000 2.240 82 L HA -0.026 4.314 4.340 0.000 0.000 0.211 82 L C 2.616 179.386 176.870 -0.168 0.000 1.106 82 L CA 1.424 56.221 54.840 -0.072 0.000 0.793 82 L CB -0.693 41.392 42.059 0.043 0.000 0.927 82 L HN 0.397 nan 8.230 nan 0.000 0.446 83 K N 0.769 121.112 120.400 -0.095 0.000 2.057 83 K HA -0.223 4.098 4.320 0.000 0.000 0.207 83 K C 1.950 178.472 176.600 -0.129 0.000 1.049 83 K CA 1.541 57.768 56.287 -0.099 0.000 0.931 83 K CB 0.028 32.504 32.500 -0.039 0.000 0.714 83 K HN 0.251 nan 8.250 nan 0.000 0.440 84 E N 0.232 120.371 120.200 -0.101 0.000 2.072 84 E HA -0.150 4.200 4.350 0.000 0.000 0.190 84 E C 2.013 178.554 176.600 -0.098 0.000 0.982 84 E CA 0.650 57.003 56.400 -0.079 0.000 0.803 84 E CB -0.002 29.668 29.700 -0.050 0.000 0.755 84 E HN 0.238 nan 8.360 nan 0.000 0.453 85 L N 1.035 122.166 121.223 -0.153 0.000 1.989 85 L HA -0.221 4.119 4.340 0.000 0.000 0.211 85 L C 2.491 179.183 176.870 -0.296 0.000 1.071 85 L CA 1.868 56.599 54.840 -0.181 0.000 0.749 85 L CB -1.092 40.838 42.059 -0.215 0.000 0.890 85 L HN 0.293 nan 8.230 nan 0.000 0.431 86 c N -0.067 118.134 118.600 -0.664 0.000 2.413 86 c HA -0.154 4.416 4.570 0.000 0.000 0.276 86 c C 2.722 176.657 174.090 -0.259 0.000 1.248 86 c CA 1.143 57.001 56.329 -0.785 0.000 1.742 86 c CB -0.958 41.110 42.510 -0.736 0.000 2.017 86 c HN 0.625 nan 8.230 nan 0.000 0.481 87 E N -0.200 119.905 120.200 -0.159 0.000 2.150 87 E HA -0.135 4.215 4.350 0.000 0.000 0.193 87 E C 2.263 178.855 176.600 -0.013 0.000 0.985 87 E CA 1.377 57.737 56.400 -0.066 0.000 0.814 87 E CB -0.611 29.062 29.700 -0.045 0.000 0.752 87 E HN 0.776 nan 8.360 nan 0.000 0.466 88 c N 1.364 119.983 118.600 0.031 0.000 2.432 88 c HA -0.122 4.448 4.570 0.000 0.000 0.277 88 c C 2.252 176.462 174.090 0.200 0.000 1.249 88 c CA 0.637 57.042 56.329 0.126 0.000 1.725 88 c CB -0.728 41.911 42.510 0.215 0.000 2.028 88 c HN 0.390 nan 8.230 nan 0.000 0.477 89 D N 0.584 121.108 120.400 0.206 0.000 2.117 89 D HA -0.121 4.519 4.640 0.000 0.000 0.198 89 D C 2.130 178.403 176.300 -0.044 0.000 0.982 89 D CA 1.079 55.169 54.000 0.150 0.000 0.828 89 D CB -0.512 40.420 40.800 0.220 0.000 0.967 89 D HN 0.562 nan 8.370 nan 0.000 0.464 90 K N 0.922 121.289 120.400 -0.056 0.000 2.032 90 K HA -0.131 4.189 4.320 0.000 0.000 0.209 90 K C 2.007 178.571 176.600 -0.060 0.000 1.048 90 K CA 1.499 57.742 56.287 -0.075 0.000 0.927 90 K CB -0.082 32.387 32.500 -0.052 0.000 0.712 90 K HN 0.019 nan 8.250 nan 0.000 0.441 91 A N 0.811 123.609 122.820 -0.037 0.000 1.902 91 A HA -0.118 4.202 4.320 0.000 0.000 0.217 91 A C 2.268 179.802 177.584 -0.084 0.000 1.181 91 A CA 1.648 53.662 52.037 -0.038 0.000 0.623 91 A CB -0.762 18.232 19.000 -0.011 0.000 0.818 91 A HN 0.266 nan 8.150 nan 0.000 0.443 92 V N -0.341 119.490 119.914 -0.138 0.000 2.453 92 V HA -0.102 4.019 4.120 0.000 0.000 0.247 92 V C 2.797 178.719 176.094 -0.287 0.000 1.048 92 V CA 2.022 64.163 62.300 -0.265 0.000 1.049 92 V CB -0.662 30.806 31.823 -0.591 0.000 0.672 92 V HN 0.600 nan 8.190 nan 0.000 0.457 93 A N 0.046 122.715 122.820 -0.252 0.000 1.883 93 A HA -0.200 4.121 4.320 0.000 0.000 0.217 93 A C 2.122 179.614 177.584 -0.153 0.000 1.186 93 A CA 2.276 54.178 52.037 -0.226 0.000 0.624 93 A CB -0.633 18.269 19.000 -0.163 0.000 0.822 93 A HN 0.576 nan 8.150 nan 0.000 0.444 94 I N -1.003 119.512 120.570 -0.093 0.000 2.179 94 I HA -0.314 3.856 4.170 0.000 0.000 0.242 94 I C 2.715 178.791 176.117 -0.069 0.000 1.088 94 I CA 1.365 62.635 61.300 -0.049 0.000 1.357 94 I CB -0.450 37.535 38.000 -0.026 0.000 1.051 94 I HN 0.562 nan 8.210 nan 0.000 0.409 95 c N 0.771 119.314 118.600 -0.094 0.000 2.429 95 c HA -0.148 4.422 4.570 0.000 0.000 0.277 95 c C 2.707 176.732 174.090 -0.108 0.000 1.262 95 c CA 0.720 56.997 56.329 -0.087 0.000 1.733 95 c CB -0.864 41.590 42.510 -0.092 0.000 2.010 95 c HN 0.390 nan 8.230 nan 0.000 0.483 96 L N 1.232 122.339 121.223 -0.194 0.000 2.056 96 L HA -0.051 4.289 4.340 0.000 0.000 0.207 96 L C 2.725 179.530 176.870 -0.107 0.000 1.078 96 L CA 1.810 56.503 54.840 -0.246 0.000 0.749 96 L CB -1.589 40.114 42.059 -0.594 0.000 0.901 96 L HN 0.446 nan 8.230 nan 0.000 0.433 97 R N 0.298 120.741 120.500 -0.095 0.000 2.083 97 R HA -0.201 4.139 4.340 0.000 0.000 0.237 97 R C 1.980 178.275 176.300 -0.007 0.000 1.137 97 R CA 1.800 57.884 56.100 -0.027 0.000 0.951 97 R CB -0.133 30.161 30.300 -0.010 0.000 0.851 97 R HN 0.434 nan 8.270 nan 0.000 0.434 98 E N -0.272 119.918 120.200 -0.017 0.000 2.265 98 E HA -0.116 4.234 4.350 0.000 0.000 0.196 98 E C 0.719 177.323 176.600 0.007 0.000 0.996 98 E CA 0.722 57.120 56.400 -0.004 0.000 0.832 98 E CB 0.044 29.738 29.700 -0.011 0.000 0.756 98 E HN 0.418 nan 8.360 nan 0.000 0.491 99 N N 0.079 118.786 118.700 0.012 0.000 2.234 99 N HA 0.107 4.847 4.740 0.000 0.000 0.227 99 N C 1.068 176.628 175.510 0.083 0.000 1.151 99 N CA 0.014 53.087 53.050 0.037 0.000 0.865 99 N CB 0.651 39.152 38.487 0.023 0.000 1.066 99 N HN 0.149 nan 8.380 nan 0.000 0.515 100 L N 0.230 121.498 121.223 0.073 0.000 2.265 100 L HA -0.052 4.289 4.340 0.000 0.000 0.215 100 L C 2.288 179.220 176.870 0.103 0.000 1.117 100 L CA 0.937 55.834 54.840 0.094 0.000 0.782 100 L CB -0.314 41.766 42.059 0.035 0.000 0.914 100 L HN 0.202 nan 8.230 nan 0.000 0.441 101 G N -1.019 107.825 108.800 0.074 0.000 2.498 101 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 101 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 101 G C 1.302 176.249 174.900 0.079 0.000 1.119 101 G CA 1.283 46.420 45.100 0.062 0.000 0.766 101 G HN 0.470 nan 8.290 nan 0.000 0.552 102 T N -4.115 110.503 114.554 0.107 0.000 3.170 102 T HA 0.254 4.604 4.350 0.000 0.000 0.288 102 T C 0.331 175.122 174.700 0.152 0.000 0.992 102 T CA -0.799 61.364 62.100 0.104 0.000 0.909 102 T CB -0.294 68.623 68.868 0.081 0.000 1.133 102 T HN 0.128 nan 8.240 nan 0.000 0.530 103 Y N 3.211 123.551 120.300 0.067 0.000 2.810 103 Y HA 0.333 4.882 4.550 -0.000 0.000 0.332 103 Y C 0.053 176.034 175.900 0.133 0.000 1.243 103 Y CA 0.001 58.160 58.100 0.100 0.000 1.537 103 Y CB 0.342 38.815 38.460 0.021 0.000 1.265 103 Y HN 0.246 nan 8.280 nan 0.000 0.572 104 N N 5.427 123.954 118.700 -0.288 0.000 2.531 104 N HA 0.184 4.924 4.740 0.000 0.000 0.268 104 N C 0.140 175.399 175.510 -0.418 0.000 1.023 104 N CA -0.548 52.334 53.050 -0.280 0.000 0.896 104 N CB 1.173 39.412 38.487 -0.413 0.000 1.233 104 N HN 0.731 nan 8.380 nan 0.000 0.512 105 K N 1.809 122.108 120.400 -0.169 0.000 2.089 105 K HA -0.238 4.083 4.320 0.000 0.000 0.210 105 K C 1.513 177.985 176.600 -0.212 0.000 1.048 105 K CA 1.611 57.845 56.287 -0.088 0.000 0.926 105 K CB 0.095 32.618 32.500 0.038 0.000 0.714 105 K HN 0.621 nan 8.250 nan 0.000 0.448 106 K N 0.004 120.231 120.400 -0.289 0.000 2.362 106 K HA -0.208 4.112 4.320 0.000 0.000 0.202 106 K C 0.938 177.369 176.600 -0.282 0.000 1.045 106 K CA 1.540 57.655 56.287 -0.287 0.000 0.936 106 K CB -0.118 32.167 32.500 -0.358 0.000 0.747 106 K HN 0.166 nan 8.250 nan 0.000 0.467 107 Y N 1.019 121.053 120.300 -0.444 0.000 2.500 107 Y HA 0.179 4.729 4.550 0.000 0.000 0.270 107 Y C 2.329 177.800 175.900 -0.715 0.000 1.134 107 Y CA -0.373 57.302 58.100 -0.708 0.000 1.293 107 Y CB -0.262 37.407 38.460 -1.318 0.000 1.063 107 Y HN 0.111 nan 8.280 nan 0.000 0.534 108 R N 0.109 120.378 120.500 -0.385 0.000 2.096 108 R HA -0.197 4.143 4.340 0.000 0.000 0.240 108 R C -0.104 175.960 176.300 -0.394 0.000 1.139 108 R CA 1.903 57.813 56.100 -0.316 0.000 0.952 108 R CB -0.322 29.802 30.300 -0.294 0.000 0.854 108 R HN 0.261 nan 8.270 nan 0.000 0.436 109 Y N -0.017 120.303 120.300 0.034 0.000 2.617 109 Y HA 0.221 4.771 4.550 0.000 0.000 0.328 109 Y C -0.569 175.362 175.900 0.051 0.000 0.946 109 Y CA -0.952 57.179 58.100 0.053 0.000 1.241 109 Y CB -0.261 38.221 38.460 0.037 0.000 1.226 109 Y HN 0.167 nan 8.280 nan 0.000 0.582 110 H N 1.062 120.142 119.070 0.017 0.000 3.092 110 H HA -0.005 4.551 4.556 0.000 0.000 0.332 110 H C -0.123 175.237 175.328 0.052 0.000 1.029 110 H CA 0.431 56.477 56.048 -0.005 0.000 1.376 110 H CB 0.711 30.427 29.762 -0.076 0.000 1.329 110 H HN 0.429 nan 8.280 nan 0.000 0.598 111 L N 6.266 127.222 121.223 -0.445 0.000 2.385 111 L HA 0.026 4.367 4.340 0.000 0.000 0.285 111 L C 1.408 178.157 176.870 -0.201 0.000 1.125 111 L CA 0.025 54.744 54.840 -0.201 0.000 0.890 111 L CB 0.265 42.291 42.059 -0.054 0.000 1.251 111 L HN 0.788 nan 8.230 nan 0.000 0.445 112 K N 2.871 123.261 120.400 -0.016 0.000 2.211 112 K HA -0.123 4.198 4.320 0.000 0.000 0.204 112 K C -0.849 175.799 176.600 0.080 0.000 1.047 112 K CA 1.103 57.435 56.287 0.074 0.000 0.935 112 K CB -0.452 32.113 32.500 0.109 0.000 0.728 112 K HN 0.487 nan 8.250 nan 0.000 0.452 113 P HA -0.114 nan 4.420 nan 0.000 0.236 113 P C 0.244 177.442 177.300 -0.171 0.000 1.172 113 P CA 0.944 64.017 63.100 -0.045 0.000 0.759 113 P CB 0.038 31.683 31.700 -0.092 0.000 0.843 114 F N -1.815 118.091 119.950 -0.074 0.000 2.664 114 F HA 0.043 4.571 4.527 0.001 0.000 0.296 114 F C 1.445 177.270 175.800 0.042 0.000 1.125 114 F CA -0.150 57.832 58.000 -0.030 0.000 1.444 114 F CB -0.845 38.111 39.000 -0.073 0.000 1.114 114 F HN -0.170 nan 8.300 nan 0.000 0.576 115 c N 2.270 120.993 118.600 0.206 0.000 2.689 115 c HA 0.294 4.864 4.570 0.000 0.000 0.409 115 c C 0.675 174.815 174.090 0.082 0.000 1.293 115 c CA -0.947 55.478 56.329 0.160 0.000 2.136 115 c CB -0.132 42.465 42.510 0.144 0.000 2.719 115 c HN 0.277 nan 8.230 nan 0.000 0.644 116 K N 2.051 122.490 120.400 0.065 0.000 2.221 116 K HA 0.363 4.684 4.320 0.000 0.000 0.243 116 K C -0.572 176.052 176.600 0.040 0.000 0.968 116 K CA -0.614 55.697 56.287 0.040 0.000 0.846 116 K CB 0.875 33.394 32.500 0.031 0.000 1.141 116 K HN 0.664 nan 8.250 nan 0.000 0.434 117 K N 1.258 121.678 120.400 0.033 0.000 2.472 117 K HA -0.102 4.218 4.320 0.000 0.000 0.269 117 K C -0.524 176.106 176.600 0.050 0.000 1.056 117 K CA 0.462 56.772 56.287 0.038 0.000 1.158 117 K CB -0.040 32.476 32.500 0.028 0.000 0.821 117 K HN 0.664 nan 8.250 nan 0.000 0.486 118 A N 4.623 127.489 122.820 0.076 0.000 2.302 118 A HA 0.216 4.536 4.320 0.000 0.000 0.285 118 A C -0.661 176.998 177.584 0.124 0.000 1.105 118 A CA -0.816 51.294 52.037 0.121 0.000 0.816 118 A CB 0.419 19.549 19.000 0.218 0.000 1.067 118 A HN 0.833 nan 8.150 nan 0.000 0.489 119 D N 1.414 121.899 120.400 0.140 0.000 2.478 119 D HA 0.376 5.016 4.640 0.000 0.000 0.234 119 D C -1.261 175.145 176.300 0.176 0.000 1.154 119 D CA 0.443 54.527 54.000 0.139 0.000 0.874 119 D CB -0.173 40.705 40.800 0.131 0.000 1.198 119 D HN 0.560 nan 8.370 nan 0.000 0.455 120 P HA 0.068 nan 4.420 nan 0.000 0.272 120 P C 0.208 177.554 177.300 0.077 0.000 1.230 120 P CA -0.308 62.829 63.100 0.062 0.000 0.788 120 P CB 0.514 32.234 31.700 0.034 0.000 0.949 121 c N 0.000 118.593 118.600 -0.012 0.000 2.653 121 c HA 0.000 4.570 4.570 0.000 0.000 0.325 121 c CA 0.000 56.303 56.329 -0.044 0.000 1.963 121 c CB 0.000 42.432 42.510 -0.129 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568