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 1ijl_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLIQFETLIM KVVKKSGMFW YSAYGcYcGW GGHGRPQDAT DRccFVHDcc DATA SEQUENCE YGKVTGcDPK MDSYTYSEEN GDIVcGGDDP cKREIcEcDR VAADcFRDNL DATA SEQUENCE DTYNSDTYWR YPRQDcEESP EPc 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 0.000 174.711 174.600 0.185 0.000 1.055 1 S CA 0.000 58.242 58.200 0.069 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 0.842 122.195 121.223 0.217 0.000 2.127 2 L HA -0.051 4.290 4.340 0.001 0.000 0.211 2 L C 2.249 179.257 176.870 0.230 0.000 1.089 2 L CA 1.409 56.423 54.840 0.290 0.000 0.757 2 L CB -0.698 41.511 42.059 0.250 0.000 0.899 2 L HN 0.668 nan 8.230 nan 0.000 0.434 3 I N -0.648 120.009 120.570 0.146 0.000 2.252 3 I HA -0.290 3.880 4.170 0.001 0.000 0.245 3 I C 2.622 178.798 176.117 0.098 0.000 1.102 3 I CA 1.298 62.658 61.300 0.099 0.000 1.385 3 I CB -0.213 37.826 38.000 0.065 0.000 1.064 3 I HN 0.354 nan 8.210 nan 0.000 0.414 4 Q N 0.008 119.858 119.800 0.083 0.000 2.079 4 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 4 Q C 2.246 178.361 176.000 0.191 0.000 0.974 4 Q CA 1.701 57.541 55.803 0.063 0.000 0.840 4 Q CB -0.218 28.403 28.738 -0.196 0.000 0.898 4 Q HN 0.523 nan 8.270 nan 0.000 0.430 5 F N 1.632 121.645 119.950 0.104 0.000 2.095 5 F HA -0.282 4.245 4.527 0.001 0.000 0.298 5 F C 2.375 178.209 175.800 0.058 0.000 1.104 5 F CA 1.462 59.530 58.000 0.114 0.000 1.232 5 F CB 0.170 39.261 39.000 0.153 0.000 0.987 5 F HN 0.109 nan 8.300 nan 0.000 0.475 6 E N -0.392 119.812 120.200 0.006 0.000 2.072 6 E HA -0.192 4.158 4.350 0.001 0.000 0.191 6 E C 1.910 178.482 176.600 -0.046 0.000 0.985 6 E CA 1.791 58.125 56.400 -0.111 0.000 0.801 6 E CB -0.150 29.531 29.700 -0.033 0.000 0.750 6 E HN 0.330 nan 8.360 nan 0.000 0.452 7 T N 0.970 115.534 114.554 0.017 0.000 2.788 7 T HA -0.129 4.222 4.350 0.001 0.000 0.268 7 T C 1.638 176.342 174.700 0.007 0.000 1.044 7 T CA 0.867 62.988 62.100 0.033 0.000 1.139 7 T CB -0.110 68.808 68.868 0.083 0.000 0.867 7 T HN 0.075 nan 8.240 nan 0.000 0.454 8 L N 0.355 121.567 121.223 -0.018 0.000 2.201 8 L HA 0.135 4.475 4.340 0.001 0.000 0.212 8 L C 2.148 178.992 176.870 -0.043 0.000 1.105 8 L CA 1.157 55.968 54.840 -0.049 0.000 0.775 8 L CB -0.532 41.512 42.059 -0.025 0.000 0.913 8 L HN 0.310 nan 8.230 nan 0.000 0.440 9 I N -1.586 118.939 120.570 -0.077 0.000 2.286 9 I HA -0.301 3.870 4.170 0.001 0.000 0.245 9 I C 2.349 178.466 176.117 -0.000 0.000 1.104 9 I CA 1.161 62.424 61.300 -0.061 0.000 1.397 9 I CB -0.200 37.727 38.000 -0.122 0.000 1.072 9 I HN 0.226 nan 8.210 nan 0.000 0.417 10 M N 0.309 119.911 119.600 0.004 0.000 2.117 10 M HA -0.218 4.262 4.480 0.001 0.000 0.262 10 M C 2.210 178.523 176.300 0.022 0.000 1.065 10 M CA 1.897 57.213 55.300 0.026 0.000 1.114 10 M CB -0.386 32.231 32.600 0.028 0.000 1.361 10 M HN 0.077 nan 8.290 nan 0.000 0.408 11 K N -0.431 119.980 120.400 0.018 0.000 2.155 11 K HA -0.037 4.283 4.320 0.001 0.000 0.203 11 K C 1.892 178.496 176.600 0.008 0.000 1.052 11 K CA 0.987 57.288 56.287 0.022 0.000 0.948 11 K CB 0.022 32.545 32.500 0.039 0.000 0.728 11 K HN 0.187 nan 8.250 nan 0.000 0.448 12 V N 0.538 120.448 119.914 -0.007 0.000 2.341 12 V HA -0.121 3.999 4.120 0.001 0.000 0.240 12 V C 2.034 178.113 176.094 -0.025 0.000 1.035 12 V CA 1.026 63.314 62.300 -0.020 0.000 1.033 12 V CB 0.014 31.814 31.823 -0.038 0.000 0.678 12 V HN -0.023 nan 8.190 nan 0.000 0.464 13 V N 0.079 119.981 119.914 -0.019 0.000 3.241 13 V HA -0.101 4.019 4.120 0.001 0.000 0.269 13 V C 1.611 177.674 176.094 -0.051 0.000 1.151 13 V CA 0.818 63.093 62.300 -0.040 0.000 1.158 13 V CB -1.164 30.659 31.823 -0.000 0.000 0.764 13 V HN 0.629 nan 8.190 nan 0.000 0.508 14 K N 0.042 120.431 120.400 -0.018 0.000 2.985 14 K HA -0.288 4.032 4.320 0.001 0.000 0.277 14 K C 0.313 176.914 176.600 0.001 0.000 1.075 14 K CA 1.438 57.721 56.287 -0.007 0.000 0.822 14 K CB -1.064 31.426 32.500 -0.016 0.000 1.211 14 K HN 0.620 nan 8.250 nan 0.000 0.458 15 K N -2.064 118.341 120.400 0.008 0.000 3.461 15 K HA 0.169 4.489 4.320 0.001 0.000 0.173 15 K C 0.818 177.503 176.600 0.143 0.000 1.017 15 K CA 0.503 56.829 56.287 0.065 0.000 0.848 15 K CB 0.769 33.291 32.500 0.038 0.000 0.733 15 K HN 0.140 nan 8.250 nan 0.000 0.475 16 S N 0.775 116.549 115.700 0.124 0.000 2.522 16 S HA 0.015 4.486 4.470 0.001 0.000 0.227 16 S C 1.799 176.529 174.600 0.217 0.000 0.986 16 S CA 1.188 59.494 58.200 0.178 0.000 0.929 16 S CB -0.199 nan 63.200 nan 0.000 0.769 16 S HN 0.435 nan 8.310 nan 0.000 0.529 17 G N 0.229 109.137 108.800 0.180 0.000 2.421 17 G HA2 0.047 4.008 3.960 0.001 0.000 0.217 17 G HA3 0.047 4.008 3.960 0.001 0.000 0.217 17 G C 1.329 176.411 174.900 0.303 0.000 1.143 17 G CA 0.758 45.986 45.100 0.213 0.000 0.784 17 G HN 0.540 nan 8.290 nan 0.000 0.541 18 M N -0.749 118.915 119.600 0.107 0.000 2.308 18 M HA 0.400 4.880 4.480 0.001 0.000 0.269 18 M C -0.649 175.228 176.300 -0.705 0.000 1.040 18 M CA -0.016 55.122 55.300 -0.270 0.000 1.024 18 M CB 1.081 33.508 32.600 -0.288 0.000 1.465 18 M HN 0.017 nan 8.290 nan 0.000 0.517 19 F N 0.694 120.412 119.950 -0.387 0.000 2.366 19 F HA 0.317 4.844 4.527 0.000 0.000 0.366 19 F C -0.878 174.629 175.800 -0.488 0.000 1.096 19 F CA -0.992 56.575 58.000 -0.721 0.000 1.060 19 F CB 0.631 39.178 39.000 -0.755 0.000 1.282 19 F HN -0.016 nan 8.300 nan 0.000 0.450 20 W N 2.889 123.828 121.300 -0.602 0.000 2.449 20 W HA 0.364 5.025 4.660 0.000 0.000 0.331 20 W C -0.461 175.752 176.519 -0.509 0.000 1.119 20 W CA -1.395 55.705 57.345 -0.408 0.000 1.240 20 W CB 0.149 29.473 29.460 -0.227 0.000 1.251 20 W HN 0.458 nan 8.180 nan 0.000 0.576 21 Y N 0.245 120.724 120.300 0.299 0.000 2.698 21 Y HA 0.044 4.595 4.550 0.000 0.000 0.261 21 Y C 1.658 177.674 175.900 0.194 0.000 1.104 21 Y CA -0.211 57.957 58.100 0.114 0.000 1.145 21 Y CB -0.176 38.054 38.460 -0.382 0.000 1.191 21 Y HN 0.283 nan 8.280 nan 0.000 0.564 22 S N -0.810 115.146 115.700 0.426 0.000 2.503 22 S HA 0.471 4.942 4.470 0.001 0.000 0.215 22 S C 1.180 175.849 174.600 0.116 0.000 1.003 22 S CA 0.337 58.690 58.200 0.256 0.000 0.910 22 S CB 0.545 63.914 63.200 0.281 0.000 0.790 22 S HN 0.215 nan 8.310 nan 0.000 0.514 23 A N 0.322 123.099 122.820 -0.073 0.000 3.455 23 A HA 0.530 4.851 4.320 0.001 0.000 0.225 23 A C -0.993 176.343 177.584 -0.413 0.000 1.052 23 A CA -0.495 51.308 52.037 -0.391 0.000 1.005 23 A CB -0.137 18.418 19.000 -0.742 0.000 1.318 23 A HN 0.442 nan 8.150 nan 0.000 0.639 24 Y N 0.718 120.973 120.300 -0.076 0.000 2.341 24 Y HA 0.507 5.058 4.550 0.001 0.000 0.338 24 Y C 0.994 176.917 175.900 0.038 0.000 0.965 24 Y CA 0.818 58.959 58.100 0.069 0.000 1.108 24 Y CB 1.276 39.852 38.460 0.194 0.000 1.180 24 Y HN 1.296 nan 8.280 nan 0.000 0.458 25 G N 2.818 111.443 108.800 -0.292 0.000 2.566 25 G HA2 -0.341 3.619 3.960 0.001 0.000 0.280 25 G HA3 -0.341 3.619 3.960 0.001 0.000 0.280 25 G C 0.605 175.534 174.900 0.049 0.000 1.225 25 G CA 0.190 45.140 45.100 -0.250 0.000 0.966 25 G HN 0.836 nan 8.290 nan 0.000 0.560 26 c N -1.331 117.317 118.600 0.081 0.000 3.065 26 c HA 0.517 5.088 4.570 0.001 0.000 0.285 26 c C 1.677 175.624 174.090 -0.238 0.000 1.257 26 c CA 1.033 57.359 56.329 -0.005 0.000 1.691 26 c CB -0.748 41.768 42.510 0.010 0.000 2.089 26 c HN 0.494 nan 8.230 nan 0.000 0.630 27 Y N -1.708 118.693 120.300 0.169 0.000 2.448 27 Y HA 0.260 4.810 4.550 0.000 0.000 0.257 27 Y C 1.164 177.186 175.900 0.203 0.000 1.089 27 Y CA -0.275 57.947 58.100 0.203 0.000 1.245 27 Y CB 0.037 38.652 38.460 0.258 0.000 1.282 27 Y HN 0.083 nan 8.280 nan 0.000 0.529 28 c N 2.400 121.200 118.600 0.333 0.000 2.218 28 c HA 0.750 5.320 4.570 0.001 0.000 0.353 28 c C 1.034 175.247 174.090 0.205 0.000 1.070 28 c CA 0.134 56.650 56.329 0.312 0.000 1.497 28 c CB -1.477 41.271 42.510 0.397 0.000 1.951 28 c HN 0.712 nan 8.230 nan 0.000 0.493 29 G N 1.996 110.870 108.800 0.125 0.000 2.362 29 G HA2 0.171 4.131 3.960 0.001 0.000 0.288 29 G HA3 0.171 4.131 3.960 0.001 0.000 0.288 29 G C -1.647 173.242 174.900 -0.020 0.000 1.305 29 G CA -1.031 44.087 45.100 0.030 0.000 0.910 29 G HN 0.487 nan 8.290 nan 0.000 0.518 30 W N 1.505 122.870 121.300 0.109 0.000 2.308 30 W HA 0.434 5.095 4.660 0.000 0.000 0.324 30 W C 1.180 177.745 176.519 0.076 0.000 1.387 30 W CA 2.199 59.604 57.345 0.100 0.000 1.250 30 W CB 0.559 30.065 29.460 0.076 0.000 1.257 30 W HN 1.926 nan 8.180 nan 0.000 0.554 31 G N 1.444 110.423 108.800 0.298 0.000 2.512 31 G HA2 0.360 4.320 3.960 0.001 0.000 0.240 31 G HA3 0.360 4.320 3.960 0.001 0.000 0.240 31 G C -0.103 174.873 174.900 0.127 0.000 1.246 31 G CA -0.179 45.042 45.100 0.202 0.000 0.919 31 G HN 1.654 nan 8.290 nan 0.000 0.577 32 G N -1.643 107.180 108.800 0.039 0.000 2.322 32 G HA2 0.641 4.602 3.960 0.001 0.000 0.289 32 G HA3 0.641 4.602 3.960 0.001 0.000 0.289 32 G C -1.240 173.571 174.900 -0.148 0.000 1.687 32 G CA 0.646 45.604 45.100 -0.236 0.000 0.944 32 G HN 2.187 nan 8.290 nan 0.000 0.718 33 H N -0.058 118.662 119.070 -0.583 0.000 2.987 33 H HA 0.598 5.155 4.556 0.001 0.000 0.316 33 H C 0.663 175.918 175.328 -0.122 0.000 1.380 33 H CA 0.962 56.919 56.048 -0.151 0.000 1.160 33 H CB 1.770 31.498 29.762 -0.057 0.000 1.865 33 H HN 2.470 nan 8.280 nan 0.000 0.521 34 G N 2.208 110.894 108.800 -0.190 0.000 2.498 34 G HA2 -0.190 3.770 3.960 0.001 0.000 0.251 34 G HA3 -0.190 3.770 3.960 0.001 0.000 0.251 34 G C -0.902 174.102 174.900 0.174 0.000 1.170 34 G CA 0.175 45.283 45.100 0.014 0.000 0.944 34 G HN 0.847 nan 8.290 nan 0.000 0.567 35 R N -0.603 120.015 120.500 0.197 0.000 2.771 35 R HA 0.618 4.958 4.340 0.001 0.000 0.274 35 R C -3.268 173.111 176.300 0.132 0.000 0.987 35 R CA -2.040 54.125 56.100 0.109 0.000 0.908 35 R CB 1.586 31.845 30.300 -0.068 0.000 1.213 35 R HN 0.387 nan 8.270 nan 0.000 0.468 36 P HA -0.055 nan 4.420 nan 0.000 0.261 36 P C -0.079 177.175 177.300 -0.077 0.000 1.183 36 P CA 0.165 63.244 63.100 -0.035 0.000 0.761 36 P CB 0.587 32.180 31.700 -0.178 0.000 0.785 37 Q N 1.837 121.538 119.800 -0.165 0.000 2.354 37 Q HA 0.022 4.363 4.340 0.001 0.000 0.203 37 Q C 0.484 176.282 176.000 -0.337 0.000 0.933 37 Q CA 1.225 56.830 55.803 -0.330 0.000 0.901 37 Q CB 0.043 28.318 28.738 -0.772 0.000 1.007 37 Q HN 0.651 nan 8.270 nan 0.000 0.495 38 D N -2.781 117.465 120.400 -0.255 0.000 3.103 38 D HA 0.272 4.912 4.640 0.001 0.000 0.337 38 D C 0.412 176.706 176.300 -0.010 0.000 1.356 38 D CA 0.037 53.971 54.000 -0.109 0.000 0.951 38 D CB -0.249 40.492 40.800 -0.098 0.000 1.438 38 D HN -0.174 nan 8.370 nan 0.000 0.562 39 A N -0.209 122.638 122.820 0.046 0.000 1.873 39 A HA -0.039 4.282 4.320 0.001 0.000 0.215 39 A C 2.007 179.661 177.584 0.116 0.000 1.186 39 A CA 2.627 54.706 52.037 0.071 0.000 0.616 39 A CB -1.394 17.654 19.000 0.080 0.000 0.823 39 A HN 0.589 nan 8.150 nan 0.000 0.442 40 T N -0.181 114.462 114.554 0.148 0.000 2.708 40 T HA -0.156 4.194 4.350 0.001 0.000 0.266 40 T C 1.707 176.549 174.700 0.237 0.000 1.037 40 T CA 1.761 63.977 62.100 0.193 0.000 1.146 40 T CB -0.448 68.436 68.868 0.026 0.000 0.865 40 T HN 0.545 nan 8.240 nan 0.000 0.435 41 D N 0.502 121.036 120.400 0.223 0.000 2.218 41 D HA -0.073 4.567 4.640 0.001 0.000 0.204 41 D C 2.223 178.648 176.300 0.210 0.000 0.976 41 D CA 0.796 54.944 54.000 0.247 0.000 0.853 41 D CB -0.122 40.736 40.800 0.096 0.000 0.939 41 D HN 0.272 nan 8.370 nan 0.000 0.481 42 R N -0.750 119.827 120.500 0.129 0.000 2.153 42 R HA -0.021 4.319 4.340 0.001 0.000 0.218 42 R C 2.098 178.491 176.300 0.155 0.000 1.072 42 R CA 0.922 57.083 56.100 0.102 0.000 0.990 42 R CB -0.334 29.989 30.300 0.038 0.000 0.889 42 R HN 0.219 nan 8.270 nan 0.000 0.452 43 c N -0.248 118.453 118.600 0.169 0.000 2.413 43 c HA -0.131 4.439 4.570 0.001 0.000 0.276 43 c C 2.755 176.940 174.090 0.157 0.000 1.248 43 c CA 0.513 56.916 56.329 0.123 0.000 1.742 43 c CB -0.885 41.727 42.510 0.170 0.000 2.017 43 c HN 0.670 nan 8.230 nan 0.000 0.481 44 c N -0.275 118.511 118.600 0.310 0.000 2.450 44 c HA -0.051 4.519 4.570 0.001 0.000 0.279 44 c C 2.391 176.621 174.090 0.234 0.000 1.335 44 c CA 0.508 57.032 56.329 0.325 0.000 1.749 44 c CB -1.695 41.068 42.510 0.421 0.000 1.963 44 c HN 0.698 nan 8.230 nan 0.000 0.501 45 F N 1.743 121.683 119.950 -0.018 0.000 2.146 45 F HA -0.121 4.406 4.527 0.001 0.000 0.298 45 F C 2.174 177.865 175.800 -0.182 0.000 1.096 45 F CA 1.672 59.476 58.000 -0.328 0.000 1.275 45 F CB -0.273 38.319 39.000 -0.681 0.000 1.008 45 F HN 0.012 nan 8.300 nan 0.000 0.480 46 V N 0.496 120.309 119.914 -0.168 0.000 2.427 46 V HA -0.310 3.811 4.120 0.001 0.000 0.248 46 V C 2.525 178.467 176.094 -0.253 0.000 1.051 46 V CA 2.237 64.392 62.300 -0.242 0.000 1.048 46 V CB -1.110 30.675 31.823 -0.064 0.000 0.666 46 V HN 0.538 nan 8.190 nan 0.000 0.456 47 H N 0.369 119.283 119.070 -0.261 0.000 2.357 47 H HA -0.175 4.381 4.556 0.001 0.000 0.301 47 H C 2.056 177.149 175.328 -0.393 0.000 1.082 47 H CA 2.130 57.973 56.048 -0.342 0.000 1.342 47 H CB 0.048 29.606 29.762 -0.340 0.000 1.389 47 H HN 0.435 nan 8.280 nan 0.000 0.511 48 D N -0.425 119.808 120.400 -0.278 0.000 2.178 48 D HA -0.114 4.526 4.640 0.001 0.000 0.201 48 D C 2.412 178.553 176.300 -0.265 0.000 0.980 48 D CA 0.966 54.827 54.000 -0.233 0.000 0.842 48 D CB -0.249 40.535 40.800 -0.026 0.000 0.948 48 D HN 0.299 nan 8.370 nan 0.000 0.472 49 c N -0.564 117.797 118.600 -0.399 0.000 2.457 49 c HA -0.063 4.507 4.570 0.001 0.000 0.278 49 c C 2.928 176.880 174.090 -0.230 0.000 1.309 49 c CA -0.037 56.079 56.329 -0.355 0.000 1.735 49 c CB -0.787 41.424 42.510 -0.498 0.000 1.992 49 c HN 0.526 nan 8.230 nan 0.000 0.493 50 c N -0.611 117.834 118.600 -0.259 0.000 2.440 50 c HA -0.091 4.479 4.570 0.001 0.000 0.278 50 c C 2.522 176.564 174.090 -0.079 0.000 1.295 50 c CA 0.818 57.032 56.329 -0.191 0.000 1.738 50 c CB -1.424 40.932 42.510 -0.257 0.000 1.987 50 c HN 0.701 nan 8.230 nan 0.000 0.492 51 Y N 0.025 120.112 120.300 -0.355 0.000 2.314 51 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 51 Y C 2.605 178.408 175.900 -0.162 0.000 1.129 51 Y CA 0.665 58.602 58.100 -0.272 0.000 1.201 51 Y CB -0.281 38.008 38.460 -0.284 0.000 0.999 51 Y HN 0.470 nan 8.280 nan 0.000 0.541 52 G N -0.118 108.689 108.800 0.011 0.000 2.448 52 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 52 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 52 G C 1.325 176.205 174.900 -0.034 0.000 1.135 52 G CA 0.243 45.336 45.100 -0.011 0.000 0.784 52 G HN 0.247 nan 8.290 nan 0.000 0.543 53 K N 0.309 120.677 120.400 -0.054 0.000 2.476 53 K HA 0.203 4.523 4.320 0.001 0.000 0.196 53 K C -0.065 176.501 176.600 -0.056 0.000 1.025 53 K CA -0.242 56.012 56.287 -0.055 0.000 1.138 53 K CB 0.491 32.950 32.500 -0.067 0.000 0.860 53 K HN 0.304 nan 8.250 nan 0.000 0.515 54 V N -1.013 118.864 119.914 -0.063 0.000 2.513 54 V HA 0.569 4.689 4.120 0.001 0.000 0.299 54 V C -0.203 175.854 176.094 -0.062 0.000 1.035 54 V CA -0.833 61.422 62.300 -0.074 0.000 0.889 54 V CB 1.401 33.154 31.823 -0.115 0.000 0.988 54 V HN 0.147 nan 8.190 nan 0.000 0.440 55 T N -0.240 114.283 114.554 -0.052 0.000 2.933 55 T HA 0.805 5.156 4.350 0.001 0.000 0.305 55 T C 0.573 175.252 174.700 -0.036 0.000 1.092 55 T CA 0.111 62.187 62.100 -0.039 0.000 1.008 55 T CB 1.475 70.326 68.868 -0.028 0.000 1.102 55 T HN 2.218 nan 8.240 nan 0.000 0.469 56 G N 0.298 109.079 108.800 -0.030 0.000 2.278 56 G HA2 -0.086 3.875 3.960 0.001 0.000 0.210 56 G HA3 -0.086 3.875 3.960 0.001 0.000 0.210 56 G C 0.310 175.195 174.900 -0.025 0.000 1.000 56 G CA 0.302 45.388 45.100 -0.024 0.000 0.635 56 G HN 2.024 nan 8.290 nan 0.000 0.495 57 c N -1.043 117.535 118.600 -0.037 0.000 3.318 57 c HA 0.787 5.357 4.570 0.001 0.000 0.322 57 c C -1.068 172.986 174.090 -0.060 0.000 1.398 57 c CA -0.811 55.495 56.329 -0.038 0.000 1.339 57 c CB 1.651 44.142 42.510 -0.031 0.000 1.668 57 c HN 0.350 nan 8.230 nan 0.000 0.462 58 D N 1.749 122.115 120.400 -0.057 0.000 2.280 58 D HA 0.515 5.155 4.640 0.001 0.000 0.236 58 D C -1.271 174.948 176.300 -0.137 0.000 1.082 58 D CA -2.074 51.879 54.000 -0.079 0.000 0.834 58 D CB 1.777 42.556 40.800 -0.035 0.000 1.100 58 D HN 0.442 nan 8.370 nan 0.000 0.486 59 P HA -0.075 nan 4.420 nan 0.000 0.229 59 P C 0.870 177.953 177.300 -0.362 0.000 1.160 59 P CA 0.511 63.294 63.100 -0.529 0.000 0.777 59 P CB 0.647 31.618 31.700 -1.214 0.000 0.814 60 K N -0.426 119.882 120.400 -0.152 0.000 2.098 60 K HA 0.087 4.408 4.320 0.001 0.000 0.203 60 K C 2.183 178.823 176.600 0.067 0.000 1.051 60 K CA 1.761 58.072 56.287 0.040 0.000 0.957 60 K CB -0.586 31.986 32.500 0.120 0.000 0.738 60 K HN 0.202 nan 8.250 nan 0.000 0.447 61 M N 0.385 120.004 119.600 0.032 0.000 2.379 61 M HA 0.119 4.600 4.480 0.001 0.000 0.265 61 M C -0.169 176.138 176.300 0.012 0.000 1.095 61 M CA 0.575 55.897 55.300 0.036 0.000 1.075 61 M CB -0.352 nan 32.600 nan 0.000 1.443 61 M HN -0.110 nan 8.290 nan 0.000 0.519 62 D N 1.663 122.062 120.400 -0.002 0.000 2.350 62 D HA 0.478 5.118 4.640 0.001 0.000 0.249 62 D C -0.211 176.084 176.300 -0.008 0.000 1.119 62 D CA 0.527 54.527 54.000 0.001 0.000 0.886 62 D CB 1.079 41.881 40.800 0.005 0.000 1.195 62 D HN 0.442 nan 8.370 nan 0.000 0.437 63 S N 1.386 117.066 115.700 -0.034 0.000 2.508 63 S HA 0.446 4.917 4.470 0.001 0.000 0.284 63 S C -0.696 173.873 174.600 -0.052 0.000 1.192 63 S CA -0.775 57.348 58.200 -0.128 0.000 1.070 63 S CB 0.404 63.545 63.200 -0.099 0.000 1.004 63 S HN 0.411 nan 8.310 nan 0.000 0.493 64 Y N -0.532 119.820 120.300 0.086 0.000 2.631 64 Y HA 0.806 5.356 4.550 0.001 0.000 0.328 64 Y C 0.100 176.082 175.900 0.136 0.000 1.118 64 Y CA -1.252 56.902 58.100 0.089 0.000 1.206 64 Y CB 0.203 38.712 38.460 0.082 0.000 1.337 64 Y HN 0.357 nan 8.280 nan 0.000 0.515 65 T N 1.840 116.613 114.554 0.365 0.000 2.902 65 T HA 0.543 4.894 4.350 0.001 0.000 0.283 65 T C -1.509 173.408 174.700 0.362 0.000 1.009 65 T CA -0.566 61.669 62.100 0.224 0.000 1.051 65 T CB 0.636 69.561 68.868 0.096 0.000 0.999 65 T HN 0.725 nan 8.240 nan 0.000 0.474 66 Y N -1.272 119.122 120.300 0.156 0.000 2.604 66 Y HA 0.698 5.249 4.550 0.001 0.000 0.331 66 Y C -0.997 174.953 175.900 0.083 0.000 1.158 66 Y CA -1.185 56.993 58.100 0.131 0.000 1.056 66 Y CB 0.616 39.197 38.460 0.201 0.000 1.330 66 Y HN 0.566 nan 8.280 nan 0.000 0.457 67 S N 0.638 116.438 115.700 0.167 0.000 2.715 67 S HA 0.570 5.041 4.470 0.001 0.000 0.307 67 S C -1.073 173.642 174.600 0.192 0.000 1.119 67 S CA -1.165 57.080 58.200 0.075 0.000 0.937 67 S CB 1.831 65.056 63.200 0.041 0.000 1.150 67 S HN 0.685 nan 8.310 nan 0.000 0.521 68 E N 1.204 121.474 120.200 0.116 0.000 3.651 68 E HA 0.123 4.473 4.350 0.001 0.000 0.220 68 E C -1.198 175.441 176.600 0.064 0.000 1.222 68 E CA -0.101 56.368 56.400 0.116 0.000 1.114 68 E CB 0.553 30.326 29.700 0.123 0.000 1.278 68 E HN 0.537 nan 8.360 nan 0.000 0.412 69 E N 1.260 121.493 120.200 0.054 0.000 1.944 69 E HA 0.175 4.525 4.350 0.001 0.000 0.272 69 E C 1.000 177.617 176.600 0.029 0.000 1.195 69 E CA 0.539 56.959 56.400 0.034 0.000 0.926 69 E CB -0.120 29.596 29.700 0.028 0.000 1.051 69 E HN 0.659 nan 8.360 nan 0.000 0.404 70 N N 2.828 121.543 118.700 0.025 0.000 3.615 70 N HA -0.204 4.537 4.740 0.001 0.000 0.237 70 N C 1.154 176.678 175.510 0.023 0.000 0.402 70 N CA 0.715 53.777 53.050 0.020 0.000 2.423 70 N CB -1.791 nan 38.487 nan 0.000 1.620 70 N HN 0.605 nan 8.380 nan 0.000 0.320 71 G N -0.725 108.088 108.800 0.021 0.000 3.581 71 G HA2 0.588 4.548 3.960 0.001 0.000 0.248 71 G HA3 0.588 4.548 3.960 0.001 0.000 0.248 71 G C 0.207 175.120 174.900 0.021 0.000 1.037 71 G CA 2.156 47.268 45.100 0.020 0.000 0.902 71 G HN 1.687 nan 8.290 nan 0.000 0.512 72 D N 0.172 120.586 120.400 0.024 0.000 2.326 72 D HA 0.733 5.374 4.640 0.001 0.000 0.251 72 D C -0.292 176.035 176.300 0.045 0.000 1.023 72 D CA -0.609 53.405 54.000 0.022 0.000 0.966 72 D CB 1.513 nan 40.800 nan 0.000 1.156 72 D HN 0.114 nan 8.370 nan 0.000 0.494 73 I N 0.930 121.521 120.570 0.036 0.000 2.321 73 I HA 0.348 4.518 4.170 0.001 0.000 0.291 73 I C -0.514 175.639 176.117 0.061 0.000 0.998 73 I CA -0.721 60.621 61.300 0.069 0.000 1.227 73 I CB 1.778 39.780 38.000 0.002 0.000 1.368 73 I HN 0.230 nan 8.210 nan 0.000 0.466 74 V N 6.101 126.078 119.914 0.106 0.000 2.370 74 V HA 0.248 4.369 4.120 0.001 0.000 0.283 74 V C -0.090 176.072 176.094 0.113 0.000 1.023 74 V CA -0.570 61.775 62.300 0.076 0.000 0.857 74 V CB 1.516 33.376 31.823 0.061 0.000 0.985 74 V HN 0.794 nan 8.190 nan 0.000 0.443 75 c N 4.841 123.477 118.600 0.060 0.000 2.435 75 c HA 0.787 5.357 4.570 0.001 0.000 0.375 75 c C 1.227 175.351 174.090 0.057 0.000 1.281 75 c CA 0.312 56.679 56.329 0.063 0.000 1.963 75 c CB -0.131 42.355 42.510 -0.041 0.000 2.490 75 c HN 1.121 nan 8.230 nan 0.000 0.557 76 G N 1.160 110.012 108.800 0.087 0.000 3.310 76 G HA2 0.802 4.762 3.960 0.001 0.000 0.174 76 G HA3 0.802 4.762 3.960 0.001 0.000 0.174 76 G C 0.030 174.964 174.900 0.057 0.000 1.097 76 G CA 0.410 45.544 45.100 0.056 0.000 0.795 76 G HN 1.604 nan 8.290 nan 0.000 0.670 77 G N -0.172 108.656 108.800 0.047 0.000 2.760 77 G HA2 0.231 4.191 3.960 0.001 0.000 0.246 77 G HA3 0.231 4.191 3.960 0.001 0.000 0.246 77 G C -0.434 174.483 174.900 0.027 0.000 1.359 77 G CA 0.549 45.675 45.100 0.043 0.000 0.861 77 G HN 1.537 nan 8.290 nan 0.000 0.541 78 D N -0.334 120.080 120.400 0.023 0.000 2.957 78 D HA 0.483 5.123 4.640 0.001 0.000 0.352 78 D C -0.487 175.821 176.300 0.013 0.000 1.352 78 D CA -0.089 53.919 54.000 0.014 0.000 0.831 78 D CB 0.973 41.779 40.800 0.009 0.000 1.147 78 D HN 0.466 nan 8.370 nan 0.000 0.467 79 D N 1.192 121.601 120.400 0.016 0.000 2.616 79 D HA 0.164 4.804 4.640 0.001 0.000 0.238 79 D C -1.811 174.492 176.300 0.005 0.000 1.354 79 D CA -1.756 52.252 54.000 0.012 0.000 0.970 79 D CB 2.720 43.533 40.800 0.021 0.000 1.369 79 D HN -0.143 nan 8.370 nan 0.000 0.585 80 P HA -0.121 nan 4.420 nan 0.000 0.218 80 P C 1.606 178.892 177.300 -0.024 0.000 1.148 80 P CA 0.499 63.590 63.100 -0.016 0.000 0.822 80 P CB 0.348 32.038 31.700 -0.017 0.000 0.784 81 c N 0.132 118.720 118.600 -0.019 0.000 2.466 81 c HA 0.025 4.595 4.570 0.001 0.000 0.278 81 c C 2.686 176.759 174.090 -0.028 0.000 1.288 81 c CA 0.932 57.244 56.329 -0.029 0.000 1.722 81 c CB -1.378 41.117 42.510 -0.024 0.000 2.017 81 c HN 0.170 nan 8.230 nan 0.000 0.488 82 K N -0.163 120.239 120.400 0.003 0.000 2.228 82 K HA -0.052 4.268 4.320 0.001 0.000 0.202 82 K C 2.340 178.944 176.600 0.007 0.000 1.051 82 K CA 0.651 56.966 56.287 0.046 0.000 0.960 82 K CB -0.250 32.313 32.500 0.104 0.000 0.743 82 K HN 0.441 nan 8.250 nan 0.000 0.458 83 R N 1.462 121.950 120.500 -0.020 0.000 2.189 83 R HA -0.083 4.258 4.340 0.001 0.000 0.218 83 R C 1.638 177.864 176.300 -0.124 0.000 1.074 83 R CA 0.986 57.047 56.100 -0.065 0.000 0.991 83 R CB 0.200 30.481 30.300 -0.031 0.000 0.883 83 R HN 0.218 nan 8.270 nan 0.000 0.457 84 E N 0.308 120.447 120.200 -0.103 0.000 2.046 84 E HA -0.144 4.206 4.350 0.001 0.000 0.190 84 E C 1.936 178.441 176.600 -0.159 0.000 0.982 84 E CA 1.102 57.433 56.400 -0.114 0.000 0.800 84 E CB 0.022 29.668 29.700 -0.089 0.000 0.756 84 E HN 0.342 nan 8.360 nan 0.000 0.449 85 I N 0.673 121.140 120.570 -0.170 0.000 2.208 85 I HA -0.339 3.832 4.170 0.001 0.000 0.245 85 I C 2.803 178.696 176.117 -0.373 0.000 1.097 85 I CA 0.642 61.823 61.300 -0.199 0.000 1.363 85 I CB -0.343 37.606 38.000 -0.084 0.000 1.051 85 I HN 0.329 nan 8.210 nan 0.000 0.413 86 c N 1.160 119.330 118.600 -0.717 0.000 2.425 86 c HA -0.134 4.436 4.570 0.001 0.000 0.277 86 c C 2.790 176.593 174.090 -0.478 0.000 1.280 86 c CA 1.035 56.689 56.329 -1.125 0.000 1.744 86 c CB -0.942 40.972 42.510 -0.994 0.000 1.989 86 c HN 0.434 nan 8.230 nan 0.000 0.491 87 E N -0.150 119.874 120.200 -0.294 0.000 2.150 87 E HA -0.133 4.218 4.350 0.001 0.000 0.193 87 E C 2.262 178.771 176.600 -0.152 0.000 0.985 87 E CA 1.330 57.621 56.400 -0.182 0.000 0.814 87 E CB -0.673 28.946 29.700 -0.135 0.000 0.752 87 E HN 0.752 nan 8.360 nan 0.000 0.466 88 c N 1.309 119.819 118.600 -0.149 0.000 2.425 88 c HA -0.118 4.452 4.570 0.001 0.000 0.277 88 c C 2.192 176.246 174.090 -0.061 0.000 1.280 88 c CA 0.627 56.878 56.329 -0.129 0.000 1.744 88 c CB -0.659 41.783 42.510 -0.114 0.000 1.989 88 c HN 0.374 nan 8.230 nan 0.000 0.491 89 D N -0.094 120.264 120.400 -0.071 0.000 2.137 89 D HA -0.058 4.583 4.640 0.001 0.000 0.202 89 D C 2.459 178.752 176.300 -0.012 0.000 0.970 89 D CA 0.636 54.621 54.000 -0.024 0.000 0.837 89 D CB -0.487 40.359 40.800 0.078 0.000 0.981 89 D HN 0.325 nan 8.370 nan 0.000 0.475 90 R N 0.894 121.339 120.500 -0.093 0.000 2.073 90 R HA -0.095 4.246 4.340 0.001 0.000 0.234 90 R C 2.138 178.370 176.300 -0.113 0.000 1.134 90 R CA 0.829 56.869 56.100 -0.099 0.000 0.952 90 R CB -0.577 29.655 30.300 -0.114 0.000 0.850 90 R HN 0.084 nan 8.270 nan 0.000 0.433 91 V N 1.006 120.849 119.914 -0.119 0.000 2.295 91 V HA -0.248 3.872 4.120 0.001 0.000 0.246 91 V C 2.580 178.549 176.094 -0.208 0.000 1.049 91 V CA 1.947 64.168 62.300 -0.133 0.000 1.024 91 V CB -0.874 30.881 31.823 -0.113 0.000 0.648 91 V HN 0.453 nan 8.190 nan 0.000 0.447 92 A N -0.056 122.614 122.820 -0.250 0.000 1.902 92 A HA -0.133 4.188 4.320 0.001 0.000 0.217 92 A C 2.430 179.476 177.584 -0.896 0.000 1.181 92 A CA 2.150 53.861 52.037 -0.544 0.000 0.623 92 A CB -0.812 17.879 19.000 -0.515 0.000 0.818 92 A HN 0.581 nan 8.150 nan 0.000 0.443 93 A N -0.001 122.518 122.820 -0.501 0.000 1.902 93 A HA -0.200 4.120 4.320 0.001 0.000 0.217 93 A C 1.785 179.212 177.584 -0.262 0.000 1.181 93 A CA 1.877 53.689 52.037 -0.376 0.000 0.623 93 A CB -0.566 18.351 19.000 -0.139 0.000 0.818 93 A HN 0.482 nan 8.150 nan 0.000 0.443 94 D N -0.825 119.452 120.400 -0.205 0.000 2.144 94 D HA -0.120 4.520 4.640 0.001 0.000 0.200 94 D C 1.970 178.195 176.300 -0.125 0.000 0.978 94 D CA 1.236 55.159 54.000 -0.128 0.000 0.833 94 D CB -0.666 40.074 40.800 -0.100 0.000 0.961 94 D HN 0.449 nan 8.370 nan 0.000 0.470 95 c N 0.094 118.573 118.600 -0.202 0.000 2.432 95 c HA -0.138 4.432 4.570 0.001 0.000 0.277 95 c C 2.703 176.775 174.090 -0.030 0.000 1.249 95 c CA 0.388 56.630 56.329 -0.144 0.000 1.725 95 c CB -1.541 40.836 42.510 -0.221 0.000 2.028 95 c HN 0.279 nan 8.230 nan 0.000 0.477 96 F N 0.373 120.223 119.950 -0.167 0.000 2.095 96 F HA -0.144 4.383 4.527 0.000 0.000 0.298 96 F C 2.851 178.575 175.800 -0.128 0.000 1.104 96 F CA 1.425 59.292 58.000 -0.221 0.000 1.232 96 F CB -0.560 38.102 39.000 -0.564 0.000 0.987 96 F HN 0.195 nan 8.300 nan 0.000 0.475 97 R N 0.934 121.468 120.500 0.057 0.000 2.115 97 R HA -0.157 4.183 4.340 0.001 0.000 0.230 97 R C 1.087 177.371 176.300 -0.027 0.000 1.111 97 R CA 1.729 57.815 56.100 -0.024 0.000 0.976 97 R CB -0.523 29.750 30.300 -0.045 0.000 0.870 97 R HN 0.209 nan 8.270 nan 0.000 0.445 98 D N 0.154 120.549 120.400 -0.008 0.000 2.363 98 D HA -0.017 4.623 4.640 0.001 0.000 0.220 98 D C 0.339 176.652 176.300 0.022 0.000 0.994 98 D CA 0.530 54.528 54.000 -0.004 0.000 0.890 98 D CB 0.053 40.848 40.800 -0.009 0.000 0.906 98 D HN 0.225 nan 8.370 nan 0.000 0.530 99 N N 0.187 118.919 118.700 0.053 0.000 2.282 99 N HA 0.131 4.872 4.740 0.001 0.000 0.240 99 N C 1.497 177.075 175.510 0.113 0.000 1.182 99 N CA -0.090 53.014 53.050 0.089 0.000 0.874 99 N CB 1.088 39.650 38.487 0.125 0.000 1.126 99 N HN 0.165 nan 8.380 nan 0.000 0.516 100 L N 0.977 122.222 121.223 0.036 0.000 2.191 100 L HA -0.145 4.195 4.340 0.001 0.000 0.212 100 L C 1.808 178.725 176.870 0.078 0.000 1.103 100 L CA 1.221 56.045 54.840 -0.027 0.000 0.769 100 L CB -0.128 41.772 42.059 -0.266 0.000 0.908 100 L HN 0.205 nan 8.230 nan 0.000 0.438 101 D N -2.431 118.011 120.400 0.069 0.000 2.310 101 D HA -0.172 4.468 4.640 0.001 0.000 0.212 101 D C 1.629 178.008 176.300 0.132 0.000 0.965 101 D CA 1.050 55.103 54.000 0.088 0.000 0.879 101 D CB 0.007 40.840 40.800 0.055 0.000 0.921 101 D HN 0.153 nan 8.370 nan 0.000 0.510 102 T N -0.824 113.828 114.554 0.163 0.000 2.985 102 T HA -0.009 4.341 4.350 0.001 0.000 0.254 102 T C -0.132 174.721 174.700 0.256 0.000 1.021 102 T CA -0.581 61.626 62.100 0.179 0.000 0.957 102 T CB -0.287 68.667 68.868 0.143 0.000 1.047 102 T HN 0.125 nan 8.240 nan 0.000 0.511 103 Y N 3.440 123.850 120.300 0.183 0.000 2.865 103 Y HA 0.016 4.567 4.550 0.001 0.000 0.338 103 Y C 0.599 176.674 175.900 0.292 0.000 1.269 103 Y CA 0.447 58.689 58.100 0.238 0.000 1.585 103 Y CB -0.119 38.504 38.460 0.272 0.000 1.224 103 Y HN 0.098 nan 8.280 nan 0.000 0.554 104 N N 3.788 122.572 118.700 0.141 0.000 2.844 104 N HA 0.074 4.815 4.740 0.001 0.000 0.268 104 N C 0.421 175.967 175.510 0.059 0.000 1.574 104 N CA 0.291 53.428 53.050 0.145 0.000 0.838 104 N CB 0.350 38.929 38.487 0.154 0.000 1.177 104 N HN 0.736 nan 8.380 nan 0.000 0.495 105 S N 0.392 116.131 115.700 0.066 0.000 2.423 105 S HA -0.120 4.350 4.470 0.001 0.000 0.231 105 S C 1.180 175.801 174.600 0.034 0.000 1.014 105 S CA 0.894 59.161 58.200 0.112 0.000 0.965 105 S CB 0.045 63.317 63.200 0.121 0.000 0.785 105 S HN 0.363 nan 8.310 nan 0.000 0.495 106 D N 1.563 121.946 120.400 -0.028 0.000 2.221 106 D HA -0.019 4.621 4.640 0.001 0.000 0.204 106 D C 1.651 177.891 176.300 -0.101 0.000 0.982 106 D CA 1.553 55.520 54.000 -0.054 0.000 0.857 106 D CB -0.311 40.452 40.800 -0.062 0.000 0.934 106 D HN 0.543 nan 8.370 nan 0.000 0.475 107 T N -1.777 112.640 114.554 -0.228 0.000 3.018 107 T HA 0.069 4.419 4.350 0.001 0.000 0.246 107 T C 1.196 175.545 174.700 -0.586 0.000 1.026 107 T CA 0.079 61.906 62.100 -0.455 0.000 1.081 107 T CB 0.191 68.597 68.868 -0.770 0.000 0.970 107 T HN 0.193 nan 8.240 nan 0.000 0.475 108 Y N -0.484 119.615 120.300 -0.335 0.000 2.467 108 Y HA 0.313 4.864 4.550 0.000 0.000 0.250 108 Y C 0.605 176.273 175.900 -0.387 0.000 1.155 108 Y CA -1.323 56.406 58.100 -0.619 0.000 1.249 108 Y CB 0.676 38.353 38.460 -1.306 0.000 1.146 108 Y HN 0.252 nan 8.280 nan 0.000 0.524 109 W N 3.627 124.820 121.300 -0.178 0.000 2.419 109 W HA 0.164 4.824 4.660 0.001 0.000 0.312 109 W C 0.033 176.577 176.519 0.043 0.000 1.323 109 W CA 0.021 57.354 57.345 -0.020 0.000 1.293 109 W CB 0.361 29.829 29.460 0.012 0.000 1.324 109 W HN 0.191 nan 8.180 nan 0.000 0.512 110 R N 4.486 124.676 120.500 -0.516 0.000 3.532 110 R HA -0.315 4.026 4.340 0.001 0.000 0.284 110 R C -0.320 175.947 176.300 -0.055 0.000 1.140 110 R CA 0.590 56.493 56.100 -0.327 0.000 0.768 110 R CB -2.251 27.895 30.300 -0.256 0.000 1.252 110 R HN 0.719 nan 8.270 nan 0.000 0.454 111 Y N 1.980 122.190 120.300 -0.150 0.000 2.810 111 Y HA 0.004 4.555 4.550 0.001 0.000 0.332 111 Y C -1.342 174.521 175.900 -0.061 0.000 1.243 111 Y CA -1.111 56.949 58.100 -0.067 0.000 1.537 111 Y CB 0.581 39.034 38.460 -0.013 0.000 1.265 111 Y HN 0.063 nan 8.280 nan 0.000 0.572 112 P HA -0.048 nan 4.420 nan 0.000 0.262 112 P C 0.291 177.426 177.300 -0.275 0.000 1.182 112 P CA 0.670 63.603 63.100 -0.277 0.000 0.761 112 P CB 0.618 32.135 31.700 -0.305 0.000 0.795 113 R N 4.042 124.454 120.500 -0.147 0.000 2.120 113 R HA -0.205 4.136 4.340 0.001 0.000 0.234 113 R C 1.993 178.233 176.300 -0.100 0.000 1.123 113 R CA 2.196 58.236 56.100 -0.100 0.000 0.975 113 R CB -1.802 28.455 30.300 -0.071 0.000 0.866 113 R HN 0.808 nan 8.270 nan 0.000 0.446 114 Q N 0.269 119.998 119.800 -0.118 0.000 2.364 114 Q HA -0.138 4.202 4.340 0.001 0.000 0.209 114 Q C 0.197 176.144 176.000 -0.089 0.000 0.977 114 Q CA 1.574 57.324 55.803 -0.090 0.000 0.885 114 Q CB 0.027 28.712 28.738 -0.088 0.000 0.941 114 Q HN 0.559 nan 8.270 nan 0.000 0.464 115 D N -0.084 120.219 120.400 -0.161 0.000 2.340 115 D HA 0.067 4.707 4.640 0.001 0.000 0.220 115 D C 0.232 176.542 176.300 0.017 0.000 1.039 115 D CA 0.219 54.139 54.000 -0.134 0.000 0.866 115 D CB 0.455 40.989 40.800 -0.443 0.000 0.913 115 D HN 0.324 nan 8.370 nan 0.000 0.523 116 c N 0.640 119.258 118.600 0.029 0.000 2.969 116 c HA 0.218 4.789 4.570 0.001 0.000 0.260 116 c C 1.338 175.553 174.090 0.210 0.000 1.618 116 c CA -0.709 55.684 56.329 0.106 0.000 1.774 116 c CB -0.311 42.243 42.510 0.073 0.000 3.063 116 c HN 0.168 nan 8.230 nan 0.000 0.506 117 E N 1.384 121.676 120.200 0.153 0.000 2.368 117 E HA 0.047 4.397 4.350 0.001 0.000 0.188 117 E C 0.061 176.822 176.600 0.267 0.000 1.061 117 E CA 0.248 56.767 56.400 0.198 0.000 0.933 117 E CB 0.340 30.072 29.700 0.053 0.000 1.091 117 E HN 0.732 nan 8.360 nan 0.000 0.458 118 E N 0.836 121.153 120.200 0.195 0.000 2.277 118 E HA 0.222 4.573 4.350 0.001 0.000 0.274 118 E C -0.480 176.072 176.600 -0.080 0.000 1.022 118 E CA -0.350 56.099 56.400 0.081 0.000 0.853 118 E CB 1.433 31.151 29.700 0.030 0.000 1.086 118 E HN -0.132 nan 8.360 nan 0.000 0.397 119 S N 3.650 119.323 115.700 -0.044 0.000 2.516 119 S HA 0.095 4.565 4.470 0.001 0.000 0.282 119 S C -1.877 172.625 174.600 -0.163 0.000 1.286 119 S CA -1.134 56.973 58.200 -0.155 0.000 1.066 119 S CB 0.222 63.423 63.200 0.003 0.000 0.884 119 S HN 0.365 nan 8.310 nan 0.000 0.491 120 P HA 0.091 nan 4.420 nan 0.000 0.268 120 P C -0.531 176.784 177.300 0.025 0.000 1.208 120 P CA -0.194 62.895 63.100 -0.018 0.000 0.777 120 P CB 0.587 32.374 31.700 0.145 0.000 0.875 121 E N 2.324 122.526 120.200 0.004 0.000 2.349 121 E HA 0.299 4.649 4.350 0.001 0.000 0.262 121 E C -1.942 174.742 176.600 0.139 0.000 1.088 121 E CA -1.648 54.763 56.400 0.018 0.000 0.899 121 E CB -0.570 29.088 29.700 -0.070 0.000 1.044 121 E HN 0.416 nan 8.360 nan 0.000 0.420 122 P HA -0.049 nan 4.420 nan 0.000 0.269 122 P C -0.659 176.739 177.300 0.163 0.000 1.217 122 P CA -0.144 63.022 63.100 0.109 0.000 0.783 122 P CB 0.495 32.230 31.700 0.058 0.000 0.898 123 c N 0.000 118.647 118.600 0.079 0.000 2.653 123 c HA 0.000 4.570 4.570 0.001 0.000 0.325 123 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 123 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568