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 1kac_1_B DATA FIRST_RESID 23 DATA SEQUENCE GITTPEEMIE KAKGETAYLP cKFTLSPEDQ GPLDIEWLIS PADNQKVDQV DATA SEQUENCE IILYSGDKIY DDYYPDLKGR VHFTSNDLKS GDASINVTNL QLSDIGTYQc DATA SEQUENCE KVKKAPGVAN KKIHLVVLVK PSGA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 23 G C 0.000 174.980 174.900 0.133 0.000 0.946 23 G CA 0.000 45.147 45.100 0.079 0.000 0.502 24 I N 1.196 121.822 120.570 0.093 0.000 2.474 24 I HA 0.198 4.368 4.170 0.000 0.000 0.287 24 I C 2.011 178.175 176.117 0.078 0.000 1.048 24 I CA 0.073 61.441 61.300 0.113 0.000 1.383 24 I CB 1.845 39.877 38.000 0.054 0.000 1.412 24 I HN 0.718 nan 8.210 nan 0.000 0.531 25 T N 0.015 114.617 114.554 0.080 0.000 3.160 25 T HA 0.013 4.363 4.350 0.000 0.000 0.257 25 T C 0.597 175.324 174.700 0.045 0.000 1.147 25 T CA 0.206 62.337 62.100 0.053 0.000 1.064 25 T CB -0.535 68.358 68.868 0.042 0.000 0.949 25 T HN 0.745 nan 8.240 nan 0.000 0.526 26 T N -0.553 114.029 114.554 0.047 0.000 2.900 26 T HA 0.682 5.032 4.350 0.000 0.000 0.295 26 T C -3.258 171.462 174.700 0.033 0.000 1.044 26 T CA -1.914 60.210 62.100 0.041 0.000 0.995 26 T CB 1.944 70.841 68.868 0.049 0.000 1.072 26 T HN -0.123 nan 8.240 nan 0.000 0.473 27 P HA 0.277 nan 4.420 nan 0.000 0.277 27 P C -0.414 176.910 177.300 0.039 0.000 1.276 27 P CA -0.717 62.401 63.100 0.030 0.000 0.788 27 P CB 0.357 32.074 31.700 0.027 0.000 1.114 28 E N 0.643 120.871 120.200 0.047 0.000 2.351 28 E HA 0.041 4.391 4.350 0.000 0.000 0.266 28 E C -0.279 176.375 176.600 0.091 0.000 1.031 28 E CA -0.115 56.334 56.400 0.081 0.000 0.911 28 E CB 0.190 29.952 29.700 0.103 0.000 0.986 28 E HN 0.393 nan 8.360 nan 0.000 0.446 29 E N 4.143 124.413 120.200 0.116 0.000 2.378 29 E HA 0.419 4.769 4.350 0.000 0.000 0.265 29 E C -0.934 175.749 176.600 0.138 0.000 0.932 29 E CA -1.110 55.347 56.400 0.096 0.000 0.795 29 E CB 1.472 31.212 29.700 0.066 0.000 1.296 29 E HN 0.440 nan 8.360 nan 0.000 0.438 30 M N 2.343 121.993 119.600 0.084 0.000 2.181 30 M HA 0.444 4.924 4.480 0.000 0.000 0.323 30 M C -1.917 174.418 176.300 0.058 0.000 1.004 30 M CA -0.617 54.736 55.300 0.088 0.000 0.941 30 M CB 0.969 33.591 32.600 0.035 0.000 1.579 30 M HN 0.591 nan 8.290 nan 0.000 0.427 31 I N 4.053 124.656 120.570 0.054 0.000 2.362 31 I HA 0.332 4.502 4.170 0.000 0.000 0.289 31 I C -0.493 175.636 176.117 0.021 0.000 0.994 31 I CA -0.414 60.901 61.300 0.024 0.000 1.158 31 I CB 1.744 39.740 38.000 -0.007 0.000 1.315 31 I HN 0.704 nan 8.210 nan 0.000 0.451 32 E N 7.304 127.516 120.200 0.020 0.000 2.129 32 E HA 0.374 4.724 4.350 0.000 0.000 0.268 32 E C -1.029 175.578 176.600 0.013 0.000 0.900 32 E CA -0.706 55.705 56.400 0.019 0.000 0.755 32 E CB 0.996 30.708 29.700 0.021 0.000 1.117 32 E HN 0.368 nan 8.360 nan 0.000 0.410 33 K N 1.205 121.610 120.400 0.009 0.000 2.349 33 K HA 0.706 5.026 4.320 0.000 0.000 0.243 33 K C -0.937 175.668 176.600 0.009 0.000 1.058 33 K CA -0.992 55.298 56.287 0.006 0.000 0.871 33 K CB 1.738 34.235 32.500 -0.004 0.000 1.337 33 K HN 0.448 nan 8.250 nan 0.000 0.469 34 A N 0.664 123.489 122.820 0.008 0.000 2.340 34 A HA 0.411 4.732 4.320 0.000 0.000 0.331 34 A C -0.283 177.307 177.584 0.010 0.000 1.140 34 A CA -0.607 51.436 52.037 0.010 0.000 0.801 34 A CB 0.736 19.741 19.000 0.009 0.000 1.234 34 A HN 0.621 nan 8.150 nan 0.000 0.469 35 K N 0.550 120.958 120.400 0.013 0.000 2.550 35 K HA 0.233 4.553 4.320 0.000 0.000 0.280 35 K C 1.269 177.876 176.600 0.011 0.000 0.987 35 K CA 1.644 57.940 56.287 0.014 0.000 1.048 35 K CB -0.094 32.415 32.500 0.016 0.000 0.879 35 K HN 1.757 nan 8.250 nan 0.000 0.491 36 G N 2.702 111.509 108.800 0.012 0.000 2.336 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 36 G C -0.015 174.890 174.900 0.008 0.000 1.053 36 G CA 0.362 45.468 45.100 0.010 0.000 0.625 36 G HN 0.717 nan 8.290 nan 0.000 0.511 37 E N 0.536 120.740 120.200 0.006 0.000 2.435 37 E HA 0.473 4.823 4.350 0.000 0.000 0.254 37 E C -0.152 176.450 176.600 0.002 0.000 1.289 37 E CA 0.551 56.953 56.400 0.004 0.000 0.983 37 E CB 0.289 29.991 29.700 0.003 0.000 1.010 37 E HN 0.171 nan 8.360 nan 0.000 0.509 38 T N 0.342 114.897 114.554 0.003 0.000 2.829 38 T HA 0.500 4.850 4.350 0.000 0.000 0.280 38 T C -0.801 173.900 174.700 0.002 0.000 0.999 38 T CA -0.656 61.446 62.100 0.002 0.000 0.983 38 T CB 1.403 70.277 68.868 0.011 0.000 0.968 38 T HN 0.496 nan 8.240 nan 0.000 0.446 39 A N 2.803 125.609 122.820 -0.024 0.000 2.292 39 A HA 0.629 4.949 4.320 0.000 0.000 0.319 39 A C -1.240 176.336 177.584 -0.014 0.000 1.206 39 A CA -0.566 51.447 52.037 -0.039 0.000 0.835 39 A CB 0.367 19.291 19.000 -0.126 0.000 1.164 39 A HN 0.832 nan 8.150 nan 0.000 0.505 40 Y N 3.815 124.058 120.300 -0.095 0.000 2.385 40 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 40 Y C -0.911 174.940 175.900 -0.083 0.000 0.965 40 Y CA -1.056 56.992 58.100 -0.086 0.000 1.180 40 Y CB 0.767 39.202 38.460 -0.042 0.000 1.139 40 Y HN 0.512 nan 8.280 nan 0.000 0.502 41 L N 10.024 130.898 121.223 -0.581 0.000 2.288 41 L HA 0.381 4.721 4.340 0.000 0.000 0.283 41 L C -2.267 174.290 176.870 -0.522 0.000 1.072 41 L CA -1.998 52.561 54.840 -0.468 0.000 0.862 41 L CB 0.687 42.480 42.059 -0.442 0.000 1.245 41 L HN 0.499 nan 8.230 nan 0.000 0.432 42 P HA 0.003 nan 4.420 nan 0.000 0.271 42 P C -0.575 176.763 177.300 0.063 0.000 1.216 42 P CA -0.237 62.668 63.100 -0.324 0.000 0.771 42 P CB 1.627 33.225 31.700 -0.169 0.000 0.864 43 c N 5.140 123.844 118.600 0.173 0.000 3.354 43 c HA 0.309 4.879 4.570 0.000 0.000 0.314 43 c C -0.288 173.959 174.090 0.262 0.000 1.019 43 c CA -0.585 55.879 56.329 0.225 0.000 1.293 43 c CB -0.433 42.260 42.510 0.305 0.000 1.747 43 c HN 0.517 nan 8.230 nan 0.000 0.580 44 K N 3.187 123.692 120.400 0.175 0.000 2.138 44 K HA 0.823 5.143 4.320 0.000 0.000 0.263 44 K C -0.618 176.065 176.600 0.137 0.000 0.965 44 K CA -0.290 56.053 56.287 0.093 0.000 0.868 44 K CB 1.480 33.996 32.500 0.026 0.000 1.083 44 K HN 0.589 nan 8.250 nan 0.000 0.443 45 F N -1.801 118.170 119.950 0.036 0.000 2.626 45 F HA 0.557 5.084 4.527 0.000 0.000 0.311 45 F C -0.571 175.241 175.800 0.019 0.000 1.088 45 F CA -1.077 56.934 58.000 0.019 0.000 0.949 45 F CB 1.279 40.285 39.000 0.011 0.000 1.322 45 F HN 0.418 nan 8.300 nan 0.000 0.461 46 T N 0.624 115.291 114.554 0.187 0.000 2.856 46 T HA 0.761 5.111 4.350 0.000 0.000 0.283 46 T C -0.889 173.940 174.700 0.214 0.000 1.008 46 T CA -0.765 61.396 62.100 0.102 0.000 0.997 46 T CB 1.611 70.511 68.868 0.054 0.000 0.992 46 T HN 0.798 nan 8.240 nan 0.000 0.454 47 L N 2.105 123.429 121.223 0.169 0.000 2.325 47 L HA 0.629 4.969 4.340 0.000 0.000 0.278 47 L C 0.662 177.584 176.870 0.085 0.000 1.023 47 L CA -0.978 53.956 54.840 0.158 0.000 0.811 47 L CB 1.997 44.162 42.059 0.176 0.000 1.249 47 L HN 0.816 nan 8.230 nan 0.000 0.431 48 S N 1.782 117.521 115.700 0.066 0.000 2.646 48 S HA 0.411 4.881 4.470 0.000 0.000 0.276 48 S C -1.825 172.797 174.600 0.036 0.000 1.222 48 S CA -1.374 56.851 58.200 0.042 0.000 1.014 48 S CB 1.444 64.663 63.200 0.032 0.000 0.991 48 S HN 0.380 nan 8.310 nan 0.000 0.533 49 P HA 0.007 nan 4.420 nan 0.000 0.220 49 P C 0.609 177.920 177.300 0.020 0.000 1.148 49 P CA 0.860 63.974 63.100 0.023 0.000 0.803 49 P CB 0.145 31.856 31.700 0.018 0.000 0.782 50 E N -0.436 119.775 120.200 0.017 0.000 2.152 50 E HA -0.089 4.261 4.350 0.000 0.000 0.192 50 E C 0.424 177.031 176.600 0.012 0.000 0.983 50 E CA 0.775 57.182 56.400 0.012 0.000 0.818 50 E CB -0.945 28.761 29.700 0.009 0.000 0.758 50 E HN 0.283 nan 8.360 nan 0.000 0.467 51 D N 1.831 122.241 120.400 0.017 0.000 2.606 51 D HA -0.055 4.585 4.640 0.000 0.000 0.234 51 D C 0.194 176.505 176.300 0.018 0.000 1.140 51 D CA 0.341 54.350 54.000 0.015 0.000 1.182 51 D CB -0.001 40.813 40.800 0.024 0.000 1.130 51 D HN 0.321 nan 8.370 nan 0.000 0.485 52 Q N 0.083 119.890 119.800 0.012 0.000 2.360 52 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 52 Q C 1.234 177.239 176.000 0.008 0.000 0.915 52 Q CA -0.168 55.642 55.803 0.013 0.000 0.943 52 Q CB 0.831 29.575 28.738 0.010 0.000 1.064 52 Q HN 0.271 nan 8.270 nan 0.000 0.511 53 G N 2.561 111.362 108.800 0.001 0.000 2.580 53 G HA2 0.268 4.228 3.960 0.000 0.000 0.278 53 G HA3 0.268 4.228 3.960 0.000 0.000 0.278 53 G C -2.395 172.503 174.900 -0.004 0.000 1.212 53 G CA -1.001 44.096 45.100 -0.006 0.000 0.939 53 G HN -0.055 nan 8.290 nan 0.000 0.513 54 P HA 0.095 nan 4.420 nan 0.000 0.269 54 P C -0.537 176.752 177.300 -0.019 0.000 1.209 54 P CA -0.401 62.690 63.100 -0.014 0.000 0.776 54 P CB 1.274 32.956 31.700 -0.030 0.000 0.876 55 L N 3.079 124.301 121.223 -0.001 0.000 2.305 55 L HA 0.377 4.717 4.340 0.000 0.000 0.281 55 L C -0.315 176.546 176.870 -0.015 0.000 1.085 55 L CA 0.593 55.440 54.840 0.012 0.000 0.813 55 L CB -0.009 42.119 42.059 0.114 0.000 1.157 55 L HN 0.247 nan 8.230 nan 0.000 0.436 56 D N 5.942 126.323 120.400 -0.031 0.000 2.649 56 D HA 0.465 5.105 4.640 0.000 0.000 0.249 56 D C -0.840 175.462 176.300 0.004 0.000 1.112 56 D CA -0.004 53.984 54.000 -0.020 0.000 0.850 56 D CB 2.182 42.949 40.800 -0.056 0.000 1.399 56 D HN 0.440 nan 8.370 nan 0.000 0.503 57 I N 1.878 122.525 120.570 0.128 0.000 2.439 57 I HA 0.225 4.395 4.170 0.000 0.000 0.285 57 I C -0.225 176.022 176.117 0.217 0.000 1.021 57 I CA -0.523 60.868 61.300 0.151 0.000 1.091 57 I CB 2.147 40.325 38.000 0.297 0.000 1.242 57 I HN 0.181 nan 8.210 nan 0.000 0.439 58 E N 5.987 126.215 120.200 0.047 0.000 2.248 58 E HA 0.404 4.754 4.350 0.000 0.000 0.267 58 E C -2.031 174.538 176.600 -0.051 0.000 0.877 58 E CA -0.649 55.779 56.400 0.047 0.000 0.759 58 E CB 1.715 31.384 29.700 -0.051 0.000 1.182 58 E HN 0.422 nan 8.360 nan 0.000 0.418 59 W N 4.530 125.811 121.300 -0.031 0.000 2.475 59 W HA 0.429 5.089 4.660 0.000 0.000 0.317 59 W C -1.047 175.397 176.519 -0.124 0.000 1.046 59 W CA -0.405 56.901 57.345 -0.064 0.000 1.215 59 W CB 1.144 30.558 29.460 -0.076 0.000 1.335 59 W HN 0.397 nan 8.180 nan 0.000 0.471 60 L N 4.449 125.704 121.223 0.053 0.000 2.279 60 L HA 0.680 5.020 4.340 0.000 0.000 0.262 60 L C -0.569 176.195 176.870 -0.178 0.000 1.019 60 L CA -1.230 53.556 54.840 -0.090 0.000 0.823 60 L CB 1.652 43.634 42.059 -0.127 0.000 1.358 60 L HN 0.370 nan 8.230 nan 0.000 0.432 61 I N -0.814 119.547 120.570 -0.349 0.000 2.722 61 I HA 0.523 4.693 4.170 0.000 0.000 0.295 61 I C -1.183 174.676 176.117 -0.430 0.000 1.161 61 I CA -0.033 60.927 61.300 -0.567 0.000 1.032 61 I CB 2.214 39.632 38.000 -0.971 0.000 1.244 61 I HN 0.506 nan 8.210 nan 0.000 0.421 62 S N 7.550 123.030 115.700 -0.366 0.000 2.622 62 S HA 0.460 4.930 4.470 0.000 0.000 0.283 62 S C -2.548 171.938 174.600 -0.190 0.000 1.197 62 S CA -1.033 57.037 58.200 -0.216 0.000 1.146 62 S CB 1.160 64.273 63.200 -0.145 0.000 1.007 62 S HN 0.406 nan 8.310 nan 0.000 0.478 63 P HA 0.137 nan 4.420 nan 0.000 0.267 63 P C 0.352 177.646 177.300 -0.010 0.000 1.200 63 P CA -0.043 63.025 63.100 -0.054 0.000 0.772 63 P CB 0.634 32.365 31.700 0.052 0.000 0.855 64 A N 3.168 125.999 122.820 0.019 0.000 1.903 64 A HA -0.135 4.185 4.320 0.000 0.000 0.213 64 A C 1.637 179.240 177.584 0.033 0.000 1.185 64 A CA 1.604 53.660 52.037 0.031 0.000 0.628 64 A CB -1.237 17.792 19.000 0.049 0.000 0.830 64 A HN 0.622 nan 8.150 nan 0.000 0.446 65 D N 0.716 121.141 120.400 0.041 0.000 2.218 65 D HA -0.117 4.523 4.640 0.000 0.000 0.204 65 D C 0.793 177.112 176.300 0.031 0.000 0.976 65 D CA 1.298 55.320 54.000 0.037 0.000 0.853 65 D CB -0.524 40.301 40.800 0.042 0.000 0.939 65 D HN 0.799 nan 8.370 nan 0.000 0.481 66 N N -1.361 117.359 118.700 0.034 0.000 3.002 66 N HA 0.166 4.906 4.740 0.000 0.000 0.331 66 N C 0.166 175.689 175.510 0.021 0.000 1.384 66 N CA -0.827 52.240 53.050 0.029 0.000 0.780 66 N CB 0.926 39.435 38.487 0.036 0.000 1.492 66 N HN -0.135 nan 8.380 nan 0.000 0.608 67 Q N -0.416 119.395 119.800 0.018 0.000 2.392 67 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 67 Q C -0.305 175.699 176.000 0.006 0.000 0.917 67 Q CA 0.352 56.161 55.803 0.010 0.000 0.939 67 Q CB 0.252 28.995 28.738 0.008 0.000 1.063 67 Q HN 0.398 nan 8.270 nan 0.000 0.516 68 K N 1.464 121.874 120.400 0.016 0.000 2.469 68 K HA 0.143 4.463 4.320 0.000 0.000 0.274 68 K C -0.071 176.517 176.600 -0.019 0.000 0.983 68 K CA 0.049 56.344 56.287 0.013 0.000 0.974 68 K CB 0.682 33.211 32.500 0.049 0.000 0.913 68 K HN -0.085 nan 8.250 nan 0.000 0.493 69 V N -2.382 117.512 119.914 -0.033 0.000 3.102 69 V HA 0.278 4.398 4.120 0.000 0.000 0.312 69 V C -0.750 175.296 176.094 -0.079 0.000 1.135 69 V CA -1.242 61.021 62.300 -0.062 0.000 1.022 69 V CB 1.826 33.620 31.823 -0.048 0.000 1.056 69 V HN 0.811 nan 8.190 nan 0.000 0.436 70 D N 1.001 121.336 120.400 -0.109 0.000 2.755 70 D HA -0.149 4.491 4.640 0.000 0.000 0.227 70 D C 0.045 176.275 176.300 -0.117 0.000 1.211 70 D CA 1.036 54.965 54.000 -0.117 0.000 0.663 70 D CB -0.611 40.135 40.800 -0.090 0.000 0.983 70 D HN 0.738 nan 8.370 nan 0.000 0.407 71 Q N -0.149 119.557 119.800 -0.158 0.000 2.267 71 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 71 Q C 0.459 176.363 176.000 -0.160 0.000 0.923 71 Q CA -0.572 55.155 55.803 -0.127 0.000 0.925 71 Q CB 1.627 30.282 28.738 -0.138 0.000 1.195 71 Q HN 0.085 nan 8.270 nan 0.000 0.417 72 V N 5.015 124.862 119.914 -0.111 0.000 2.529 72 V HA -0.022 4.098 4.120 0.000 0.000 0.292 72 V C 1.455 177.499 176.094 -0.084 0.000 1.028 72 V CA 0.644 62.830 62.300 -0.191 0.000 1.074 72 V CB -0.017 31.535 31.823 -0.451 0.000 0.958 72 V HN 0.720 nan 8.190 nan 0.000 0.481 73 I N 4.375 124.912 120.570 -0.055 0.000 3.132 73 I HA 0.364 4.534 4.170 0.000 0.000 0.255 73 I C 0.537 176.738 176.117 0.140 0.000 1.118 73 I CA 0.733 62.063 61.300 0.050 0.000 1.463 73 I CB 0.534 38.530 38.000 -0.006 0.000 1.356 73 I HN 0.467 nan 8.210 nan 0.000 0.463 74 I N 0.422 121.056 120.570 0.107 0.000 2.913 74 I HA 0.454 4.624 4.170 0.000 0.000 0.302 74 I C -2.133 174.150 176.117 0.276 0.000 1.246 74 I CA -0.781 60.633 61.300 0.189 0.000 1.010 74 I CB 3.110 41.089 38.000 -0.034 0.000 1.259 74 I HN -0.100 nan 8.210 nan 0.000 0.434 75 L N 6.188 127.680 121.223 0.447 0.000 2.434 75 L HA 0.546 4.886 4.340 0.000 0.000 0.260 75 L C -2.188 175.073 176.870 0.653 0.000 0.983 75 L CA -0.422 54.694 54.840 0.460 0.000 0.820 75 L CB 1.904 44.095 42.059 0.220 0.000 1.361 75 L HN 0.528 nan 8.230 nan 0.000 0.410 76 Y N 3.346 123.871 120.300 0.376 0.000 2.426 76 Y HA 0.746 5.296 4.550 0.000 0.000 0.325 76 Y C -1.049 174.952 175.900 0.168 0.000 0.989 76 Y CA -0.272 57.966 58.100 0.230 0.000 1.284 76 Y CB 1.318 39.769 38.460 -0.017 0.000 1.104 76 Y HN 0.681 nan 8.280 nan 0.000 0.481 77 S N 3.689 119.304 115.700 -0.142 0.000 2.547 77 S HA 0.568 5.038 4.470 0.000 0.000 0.281 77 S C 0.147 174.643 174.600 -0.173 0.000 1.118 77 S CA -0.003 58.077 58.200 -0.200 0.000 0.947 77 S CB 0.928 64.046 63.200 -0.137 0.000 1.053 77 S HN 1.632 nan 8.310 nan 0.000 0.482 78 G N 3.881 112.553 108.800 -0.213 0.000 2.338 78 G HA2 -0.221 3.739 3.960 0.000 0.000 0.296 78 G HA3 -0.221 3.739 3.960 0.000 0.000 0.296 78 G C 0.018 174.831 174.900 -0.145 0.000 1.040 78 G CA 0.733 45.761 45.100 -0.121 0.000 1.004 78 G HN 1.298 nan 8.290 nan 0.000 0.509 79 D N -1.897 118.292 120.400 -0.351 0.000 2.911 79 D HA -0.175 4.465 4.640 0.000 0.000 0.227 79 D C 0.691 176.949 176.300 -0.069 0.000 1.164 79 D CA 1.965 55.832 54.000 -0.220 0.000 0.782 79 D CB -0.469 40.331 40.800 0.001 0.000 1.094 79 D HN 0.866 nan 8.370 nan 0.000 0.425 80 K N -0.192 120.118 120.400 -0.149 0.000 2.477 80 K HA 0.561 4.881 4.320 0.000 0.000 0.255 80 K C -0.600 176.056 176.600 0.093 0.000 0.952 80 K CA -1.056 55.226 56.287 -0.007 0.000 0.826 80 K CB 2.114 34.546 32.500 -0.114 0.000 1.331 80 K HN -0.120 nan 8.250 nan 0.000 0.437 81 I N 2.436 123.030 120.570 0.041 0.000 2.385 81 I HA 0.287 4.457 4.170 0.000 0.000 0.294 81 I C -0.746 175.333 176.117 -0.064 0.000 0.988 81 I CA -0.510 60.922 61.300 0.220 0.000 1.265 81 I CB 0.418 38.582 38.000 0.273 0.000 1.388 81 I HN 0.510 nan 8.210 nan 0.000 0.480 82 Y N 3.732 124.224 120.300 0.320 0.000 2.346 82 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 82 Y C -0.032 176.097 175.900 0.382 0.000 0.985 82 Y CA -1.058 57.221 58.100 0.299 0.000 1.112 82 Y CB 1.490 40.161 38.460 0.353 0.000 1.170 82 Y HN 0.651 nan 8.280 nan 0.000 0.447 83 D N -0.968 119.632 120.400 0.333 0.000 2.758 83 D HA 0.340 4.980 4.640 0.000 0.000 0.262 83 D C -0.585 175.774 176.300 0.099 0.000 1.113 83 D CA -0.749 53.414 54.000 0.272 0.000 1.114 83 D CB 0.923 41.805 40.800 0.137 0.000 1.363 83 D HN 0.413 nan 8.370 nan 0.000 0.617 84 D N -1.757 118.690 120.400 0.078 0.000 2.775 84 D HA -0.197 4.443 4.640 0.000 0.000 0.235 84 D C -0.631 175.620 176.300 -0.082 0.000 1.120 84 D CA 0.375 54.366 54.000 -0.015 0.000 0.708 84 D CB -0.844 39.914 40.800 -0.070 0.000 1.084 84 D HN 0.500 nan 8.370 nan 0.000 0.434 85 Y N -0.882 119.479 120.300 0.101 0.000 2.464 85 Y HA 0.103 4.653 4.550 0.000 0.000 0.288 85 Y C 0.795 176.782 175.900 0.146 0.000 1.133 85 Y CA 0.284 58.451 58.100 0.111 0.000 1.223 85 Y CB 0.266 38.794 38.460 0.114 0.000 1.187 85 Y HN 0.182 nan 8.280 nan 0.000 0.539 86 Y N 4.621 125.023 120.300 0.170 0.000 2.504 86 Y HA 0.277 4.827 4.550 0.000 0.000 0.339 86 Y C -1.677 174.249 175.900 0.043 0.000 0.974 86 Y CA -4.087 54.060 58.100 0.079 0.000 1.232 86 Y CB 0.676 39.165 38.460 0.050 0.000 1.108 86 Y HN -0.053 nan 8.280 nan 0.000 0.509 87 P HA -0.253 nan 4.420 nan 0.000 0.215 87 P C 0.697 177.874 177.300 -0.205 0.000 1.163 87 P CA 1.837 64.842 63.100 -0.159 0.000 0.894 87 P CB 0.500 32.107 31.700 -0.154 0.000 0.791 88 D N -0.747 119.410 120.400 -0.404 0.000 2.354 88 D HA -0.094 4.546 4.640 0.000 0.000 0.216 88 D C 1.505 177.747 176.300 -0.096 0.000 0.970 88 D CA 0.714 54.550 54.000 -0.274 0.000 0.905 88 D CB -0.172 40.413 40.800 -0.357 0.000 0.903 88 D HN 0.179 nan 8.370 nan 0.000 0.508 89 L N 0.259 121.474 121.223 -0.013 0.000 2.808 89 L HA 0.144 4.484 4.340 0.000 0.000 0.246 89 L C 0.467 177.369 176.870 0.053 0.000 1.153 89 L CA -0.152 54.765 54.840 0.129 0.000 0.956 89 L CB 0.010 42.291 42.059 0.369 0.000 1.270 89 L HN -0.283 nan 8.230 nan 0.000 0.528 90 K N 0.119 120.527 120.400 0.014 0.000 2.511 90 K HA 0.197 4.517 4.320 0.000 0.000 0.280 90 K C 1.300 177.897 176.600 -0.005 0.000 1.008 90 K CA 1.106 57.394 56.287 0.001 0.000 1.050 90 K CB 0.014 32.508 32.500 -0.009 0.000 0.889 90 K HN 0.368 nan 8.250 nan 0.000 0.484 91 G N 4.022 112.808 108.800 -0.024 0.000 2.196 91 G HA2 -0.331 3.629 3.960 0.000 0.000 0.268 91 G HA3 -0.331 3.629 3.960 0.000 0.000 0.268 91 G C 0.603 175.505 174.900 0.003 0.000 0.975 91 G CA 0.743 45.847 45.100 0.007 0.000 0.648 91 G HN 0.777 nan 8.290 nan 0.000 0.538 92 R N -0.804 119.653 120.500 -0.072 0.000 2.432 92 R HA 0.418 4.758 4.340 0.000 0.000 0.260 92 R C -0.110 176.085 176.300 -0.175 0.000 0.935 92 R CA 0.152 56.237 56.100 -0.025 0.000 1.080 92 R CB 1.211 31.520 30.300 0.015 0.000 1.155 92 R HN 0.289 nan 8.270 nan 0.000 0.531 93 V N 1.215 120.827 119.914 -0.502 0.000 2.588 93 V HA 0.374 4.494 4.120 0.000 0.000 0.304 93 V C -1.010 174.554 176.094 -0.883 0.000 1.042 93 V CA -0.966 61.028 62.300 -0.510 0.000 0.877 93 V CB 1.719 33.353 31.823 -0.316 0.000 0.996 93 V HN 0.291 nan 8.190 nan 0.000 0.425 94 H N 2.591 121.558 119.070 -0.171 0.000 3.046 94 H HA 0.573 5.129 4.556 0.000 0.000 0.363 94 H C -1.121 174.115 175.328 -0.154 0.000 1.203 94 H CA -0.708 55.279 56.048 -0.102 0.000 1.169 94 H CB 1.015 30.777 29.762 0.001 0.000 1.851 94 H HN 0.450 nan 8.280 nan 0.000 0.546 95 F N 0.962 120.966 119.950 0.091 0.000 2.518 95 F HA 0.078 4.605 4.527 0.000 0.000 0.359 95 F C 1.976 177.825 175.800 0.081 0.000 1.118 95 F CA 0.585 58.618 58.000 0.056 0.000 1.287 95 F CB 0.984 40.022 39.000 0.064 0.000 1.132 95 F HN 0.783 nan 8.300 nan 0.000 0.587 96 T N -2.007 112.710 114.554 0.272 0.000 2.937 96 T HA -0.042 4.308 4.350 0.000 0.000 0.260 96 T C 1.091 175.888 174.700 0.161 0.000 1.051 96 T CA 0.535 62.761 62.100 0.210 0.000 1.141 96 T CB -0.183 68.866 68.868 0.302 0.000 0.879 96 T HN 0.421 nan 8.240 nan 0.000 0.459 97 S N 2.425 118.232 115.700 0.179 0.000 2.592 97 S HA 0.232 4.702 4.470 0.000 0.000 0.271 97 S C 1.126 175.755 174.600 0.048 0.000 1.326 97 S CA -0.592 57.663 58.200 0.091 0.000 1.024 97 S CB 0.330 63.573 63.200 0.072 0.000 0.921 97 S HN 0.634 nan 8.310 nan 0.000 0.527 98 N N 2.405 121.112 118.700 0.011 0.000 2.235 98 N HA 0.063 4.803 4.740 0.000 0.000 0.209 98 N C -0.714 174.773 175.510 -0.039 0.000 1.122 98 N CA -0.085 52.960 53.050 -0.007 0.000 0.845 98 N CB 0.221 38.707 38.487 -0.002 0.000 1.004 98 N HN 0.576 nan 8.380 nan 0.000 0.499 99 D N 0.971 121.337 120.400 -0.057 0.000 2.527 99 D HA 0.157 4.797 4.640 0.000 0.000 0.242 99 D C 0.923 177.159 176.300 -0.106 0.000 1.285 99 D CA -0.295 53.661 54.000 -0.074 0.000 0.886 99 D CB 0.541 41.316 40.800 -0.042 0.000 1.402 99 D HN -0.077 nan 8.370 nan 0.000 0.528 100 L N 1.632 122.727 121.223 -0.213 0.000 2.017 100 L HA -0.150 4.190 4.340 0.000 0.000 0.208 100 L C 2.349 179.200 176.870 -0.032 0.000 1.073 100 L CA 1.030 55.742 54.840 -0.214 0.000 0.745 100 L CB -0.291 41.384 42.059 -0.640 0.000 0.894 100 L HN 0.165 nan 8.230 nan 0.000 0.432 101 K N 0.410 120.797 120.400 -0.022 0.000 2.228 101 K HA -0.186 4.134 4.320 0.000 0.000 0.205 101 K C 2.204 178.833 176.600 0.048 0.000 1.045 101 K CA 1.716 58.072 56.287 0.115 0.000 0.931 101 K CB -0.308 32.254 32.500 0.103 0.000 0.727 101 K HN 0.434 nan 8.250 nan 0.000 0.458 102 S N -0.454 115.217 115.700 -0.047 0.000 2.469 102 S HA -0.035 4.435 4.470 0.000 0.000 0.238 102 S C 1.331 175.774 174.600 -0.263 0.000 0.998 102 S CA 0.782 58.920 58.200 -0.103 0.000 0.957 102 S CB 0.010 63.159 63.200 -0.085 0.000 0.764 102 S HN 0.454 nan 8.310 nan 0.000 0.514 103 G N 0.255 108.756 108.800 -0.498 0.000 2.157 103 G HA2 -0.019 3.941 3.960 0.000 0.000 0.118 103 G HA3 -0.019 3.941 3.960 0.000 0.000 0.118 103 G C -0.663 173.658 174.900 -0.964 0.000 1.032 103 G CA -0.139 44.186 45.100 -1.291 0.000 0.697 103 G HN 0.599 nan 8.290 nan 0.000 0.495 104 D N -0.177 119.994 120.400 -0.382 0.000 2.402 104 D HA 0.670 5.310 4.640 0.000 0.000 0.252 104 D C 0.713 177.166 176.300 0.255 0.000 1.294 104 D CA 0.365 54.357 54.000 -0.014 0.000 0.948 104 D CB 0.904 41.712 40.800 0.015 0.000 1.202 104 D HN 0.458 nan 8.370 nan 0.000 0.561 105 A N 2.435 125.538 122.820 0.472 0.000 2.345 105 A HA 0.276 4.596 4.320 0.000 0.000 0.225 105 A C 0.809 178.847 177.584 0.757 0.000 1.243 105 A CA -0.262 52.168 52.037 0.656 0.000 0.875 105 A CB -0.058 19.317 19.000 0.625 0.000 0.929 105 A HN 0.429 nan 8.150 nan 0.000 0.502 106 S N 0.363 116.351 115.700 0.479 0.000 2.550 106 S HA 0.340 4.810 4.470 0.000 0.000 0.285 106 S C 0.223 174.884 174.600 0.101 0.000 1.326 106 S CA 0.811 59.173 58.200 0.270 0.000 1.037 106 S CB 0.097 63.403 63.200 0.177 0.000 0.838 106 S HN 0.672 nan 8.310 nan 0.000 0.519 107 I N -0.771 119.617 120.570 -0.303 0.000 3.074 107 I HA 0.655 4.825 4.170 0.000 0.000 0.310 107 I C -1.115 174.816 176.117 -0.310 0.000 1.153 107 I CA -1.153 59.877 61.300 -0.450 0.000 0.993 107 I CB 2.152 39.522 38.000 -1.050 0.000 1.237 107 I HN 0.279 nan 8.210 nan 0.000 0.443 108 N N 2.031 120.628 118.700 -0.172 0.000 2.269 108 N HA 0.559 5.299 4.740 0.000 0.000 0.304 108 N C -1.336 174.104 175.510 -0.116 0.000 1.072 108 N CA -0.442 52.569 53.050 -0.064 0.000 0.802 108 N CB 3.018 41.549 38.487 0.073 0.000 1.348 108 N HN 0.438 nan 8.380 nan 0.000 0.484 109 V N 1.748 121.586 119.914 -0.126 0.000 2.326 109 V HA 0.288 4.408 4.120 0.000 0.000 0.281 109 V C 0.484 176.558 176.094 -0.034 0.000 1.015 109 V CA -0.714 61.522 62.300 -0.107 0.000 0.823 109 V CB 0.993 32.713 31.823 -0.172 0.000 1.009 109 V HN 0.769 nan 8.190 nan 0.000 0.436 110 T N 1.214 115.779 114.554 0.017 0.000 2.913 110 T HA 0.318 4.668 4.350 0.000 0.000 0.287 110 T C 0.551 175.266 174.700 0.026 0.000 1.008 110 T CA -0.256 61.864 62.100 0.034 0.000 1.067 110 T CB 0.580 69.493 68.868 0.074 0.000 0.996 110 T HN 0.837 nan 8.240 nan 0.000 0.513 111 N N 0.810 119.522 118.700 0.020 0.000 2.688 111 N HA -0.148 4.592 4.740 0.000 0.000 0.258 111 N C -0.559 174.963 175.510 0.019 0.000 1.016 111 N CA -0.369 52.692 53.050 0.018 0.000 0.747 111 N CB -1.036 37.464 38.487 0.022 0.000 0.895 111 N HN 0.644 nan 8.380 nan 0.000 0.543 112 L N 1.080 122.311 121.223 0.013 0.000 2.543 112 L HA -0.073 4.267 4.340 0.000 0.000 0.285 112 L C 0.919 177.805 176.870 0.027 0.000 1.236 112 L CA 0.924 55.775 54.840 0.017 0.000 0.871 112 L CB 0.308 42.370 42.059 0.005 0.000 1.121 112 L HN 0.393 nan 8.230 nan 0.000 0.501 113 Q N 2.143 121.967 119.800 0.041 0.000 2.458 113 Q HA 0.356 4.696 4.340 0.000 0.000 0.282 113 Q C 0.628 176.659 176.000 0.050 0.000 1.106 113 Q CA -0.979 54.848 55.803 0.040 0.000 0.814 113 Q CB 2.016 30.778 28.738 0.041 0.000 1.425 113 Q HN 0.508 nan 8.270 nan 0.000 0.437 114 L N 0.418 121.667 121.223 0.043 0.000 2.191 114 L HA -0.185 4.155 4.340 0.000 0.000 0.212 114 L C 2.224 179.132 176.870 0.063 0.000 1.103 114 L CA 1.518 56.386 54.840 0.048 0.000 0.769 114 L CB -0.519 41.562 42.059 0.037 0.000 0.908 114 L HN 0.740 nan 8.230 nan 0.000 0.438 115 S N -1.533 114.206 115.700 0.065 0.000 2.474 115 S HA -0.141 4.329 4.470 0.000 0.000 0.235 115 S C 1.333 176.008 174.600 0.125 0.000 0.997 115 S CA 0.839 59.087 58.200 0.080 0.000 0.949 115 S CB -0.289 62.949 63.200 0.064 0.000 0.766 115 S HN 0.398 nan 8.310 nan 0.000 0.517 116 D N 1.397 121.881 120.400 0.140 0.000 2.363 116 D HA 0.186 4.826 4.640 0.000 0.000 0.220 116 D C 0.558 177.012 176.300 0.257 0.000 0.994 116 D CA 0.169 54.300 54.000 0.219 0.000 0.890 116 D CB -0.212 40.700 40.800 0.186 0.000 0.906 116 D HN 0.493 nan 8.370 nan 0.000 0.530 117 I N 0.895 121.565 120.570 0.168 0.000 2.710 117 I HA 0.229 4.399 4.170 0.000 0.000 0.286 117 I C 1.284 177.493 176.117 0.153 0.000 1.181 117 I CA 0.550 61.948 61.300 0.163 0.000 1.430 117 I CB 0.610 38.673 38.000 0.104 0.000 1.367 117 I HN -0.009 nan 8.210 nan 0.000 0.577 118 G N 3.832 112.744 108.800 0.186 0.000 2.341 118 G HA2 0.107 4.067 3.960 0.000 0.000 0.293 118 G HA3 0.107 4.067 3.960 0.000 0.000 0.293 118 G C -1.164 173.787 174.900 0.084 0.000 1.298 118 G CA -0.838 44.302 45.100 0.067 0.000 0.868 118 G HN 0.409 nan 8.290 nan 0.000 0.540 119 T N 1.128 115.628 114.554 -0.090 0.000 2.744 119 T HA 0.572 4.922 4.350 0.000 0.000 0.291 119 T C -1.090 173.524 174.700 -0.142 0.000 0.957 119 T CA 0.200 62.203 62.100 -0.162 0.000 1.002 119 T CB 0.467 69.126 68.868 -0.348 0.000 0.919 119 T HN 0.337 nan 8.240 nan 0.000 0.468 120 Y N 2.480 122.719 120.300 -0.103 0.000 2.330 120 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 120 Y C 0.537 176.452 175.900 0.026 0.000 1.036 120 Y CA -0.990 57.123 58.100 0.023 0.000 1.125 120 Y CB 1.228 39.766 38.460 0.130 0.000 1.194 120 Y HN 0.516 nan 8.280 nan 0.000 0.469 121 Q N 2.721 122.575 119.800 0.089 0.000 2.337 121 Q HA 0.558 4.898 4.340 0.000 0.000 0.266 121 Q C -1.532 174.217 176.000 -0.417 0.000 1.023 121 Q CA -0.727 55.001 55.803 -0.125 0.000 0.829 121 Q CB 1.726 30.376 28.738 -0.146 0.000 1.306 121 Q HN 0.870 nan 8.270 nan 0.000 0.449 122 c N 4.872 123.018 118.600 -0.755 0.000 2.264 122 c HA 0.549 5.119 4.570 0.000 0.000 0.324 122 c C -0.898 172.818 174.090 -0.623 0.000 1.267 122 c CA -0.411 55.164 56.329 -1.257 0.000 1.618 122 c CB -0.246 41.366 42.510 -1.497 0.000 2.278 122 c HN 0.807 nan 8.230 nan 0.000 0.499 123 K N 5.130 125.228 120.400 -0.503 0.000 2.339 123 K HA 0.607 4.927 4.320 0.000 0.000 0.264 123 K C -1.163 175.272 176.600 -0.275 0.000 0.986 123 K CA -0.439 55.666 56.287 -0.303 0.000 0.866 123 K CB 1.905 34.274 32.500 -0.218 0.000 1.103 123 K HN 0.507 nan 8.250 nan 0.000 0.441 124 V N 4.231 123.977 119.914 -0.279 0.000 2.378 124 V HA 0.317 4.437 4.120 0.000 0.000 0.288 124 V C -0.555 175.364 176.094 -0.290 0.000 1.016 124 V CA -0.797 61.281 62.300 -0.370 0.000 0.840 124 V CB 1.223 32.675 31.823 -0.617 0.000 0.994 124 V HN 0.670 nan 8.190 nan 0.000 0.431 125 K N 4.163 124.424 120.400 -0.233 0.000 2.378 125 K HA 0.674 4.994 4.320 0.000 0.000 0.252 125 K C -0.777 175.750 176.600 -0.123 0.000 0.931 125 K CA -0.964 55.231 56.287 -0.154 0.000 0.794 125 K CB 2.319 34.752 32.500 -0.112 0.000 1.181 125 K HN 0.259 nan 8.250 nan 0.000 0.425 126 K N 2.216 122.564 120.400 -0.086 0.000 2.896 126 K HA 0.236 4.556 4.320 0.000 0.000 0.228 126 K C -1.151 175.430 176.600 -0.031 0.000 1.151 126 K CA -0.355 55.905 56.287 -0.046 0.000 1.035 126 K CB 1.549 34.034 32.500 -0.025 0.000 1.263 126 K HN 0.930 nan 8.250 nan 0.000 0.574 127 A N 3.105 125.906 122.820 -0.032 0.000 2.608 127 A HA 0.023 4.343 4.320 0.000 0.000 0.239 127 A C -1.598 175.978 177.584 -0.014 0.000 1.018 127 A CA -0.087 51.934 52.037 -0.025 0.000 0.766 127 A CB 0.009 18.994 19.000 -0.024 0.000 0.928 127 A HN 0.326 nan 8.150 nan 0.000 0.512 128 P HA 0.094 nan 4.420 nan 0.000 0.245 128 P C 0.801 178.088 177.300 -0.022 0.000 1.212 128 P CA 0.872 63.962 63.100 -0.017 0.000 0.774 128 P CB 0.128 31.821 31.700 -0.012 0.000 0.999 129 G N 0.375 109.162 108.800 -0.022 0.000 2.406 129 G HA2 0.396 4.356 3.960 0.000 0.000 0.251 129 G HA3 0.396 4.356 3.960 0.000 0.000 0.251 129 G C -0.987 173.883 174.900 -0.050 0.000 1.271 129 G CA 0.035 45.119 45.100 -0.027 0.000 0.859 129 G HN 0.186 nan 8.290 nan 0.000 0.540 130 V N 1.339 121.222 119.914 -0.053 0.000 2.891 130 V HA 0.852 4.972 4.120 0.000 0.000 0.304 130 V C -0.643 175.408 176.094 -0.072 0.000 1.171 130 V CA 0.092 62.347 62.300 -0.075 0.000 0.943 130 V CB 1.590 33.373 31.823 -0.067 0.000 1.037 130 V HN 1.696 nan 8.190 nan 0.000 0.427 131 A N 5.146 127.907 122.820 -0.099 0.000 2.587 131 A HA 0.989 5.309 4.320 0.000 0.000 0.293 131 A C -1.209 176.302 177.584 -0.123 0.000 1.087 131 A CA -0.428 51.557 52.037 -0.087 0.000 0.692 131 A CB 2.097 21.061 19.000 -0.060 0.000 1.291 131 A HN 1.513 nan 8.150 nan 0.000 0.407 132 N N 0.939 119.573 118.700 -0.110 0.000 2.484 132 N HA 0.489 5.229 4.740 0.000 0.000 0.269 132 N C -1.539 173.898 175.510 -0.123 0.000 1.237 132 N CA -0.638 52.322 53.050 -0.151 0.000 0.838 132 N CB 2.147 40.548 38.487 -0.143 0.000 1.593 132 N HN 0.759 nan 8.380 nan 0.000 0.485 133 K N 0.794 121.095 120.400 -0.165 0.000 2.464 133 K HA 0.406 4.726 4.320 0.000 0.000 0.253 133 K C -1.464 175.069 176.600 -0.112 0.000 0.933 133 K CA -0.612 55.611 56.287 -0.107 0.000 0.801 133 K CB 2.034 34.478 32.500 -0.092 0.000 1.271 133 K HN 0.559 nan 8.250 nan 0.000 0.430 134 K N 4.050 124.426 120.400 -0.039 0.000 2.323 134 K HA 0.479 4.799 4.320 0.000 0.000 0.259 134 K C -0.758 175.860 176.600 0.030 0.000 0.947 134 K CA -0.616 55.648 56.287 -0.038 0.000 0.819 134 K CB 1.613 34.080 32.500 -0.054 0.000 1.109 134 K HN 0.454 nan 8.250 nan 0.000 0.429 135 I N 3.219 123.810 120.570 0.035 0.000 2.389 135 I HA 0.200 4.370 4.170 0.000 0.000 0.288 135 I C -0.734 175.416 176.117 0.055 0.000 0.999 135 I CA -0.957 60.407 61.300 0.106 0.000 1.129 135 I CB 1.288 39.364 38.000 0.127 0.000 1.288 135 I HN 0.530 nan 8.210 nan 0.000 0.444 136 H N 5.911 125.035 119.070 0.089 0.000 2.690 136 H HA 0.337 4.893 4.556 0.000 0.000 0.289 136 H C -0.546 174.827 175.328 0.075 0.000 1.089 136 H CA -0.516 55.590 56.048 0.097 0.000 1.299 136 H CB 0.836 30.635 29.762 0.061 0.000 1.405 136 H HN 0.322 nan 8.280 nan 0.000 0.463 137 L N 4.725 126.050 121.223 0.171 0.000 2.276 137 L HA 0.400 4.740 4.340 0.000 0.000 0.286 137 L C -0.889 176.043 176.870 0.102 0.000 1.061 137 L CA -0.338 54.542 54.840 0.067 0.000 0.807 137 L CB 0.737 42.736 42.059 -0.100 0.000 1.177 137 L HN 0.370 nan 8.230 nan 0.000 0.429 138 V N 5.809 125.762 119.914 0.065 0.000 2.555 138 V HA 0.570 4.690 4.120 0.000 0.000 0.302 138 V C -0.556 175.562 176.094 0.040 0.000 1.038 138 V CA -0.676 61.662 62.300 0.062 0.000 0.887 138 V CB 2.043 33.899 31.823 0.055 0.000 0.991 138 V HN 0.532 nan 8.190 nan 0.000 0.434 139 V N 6.159 126.100 119.914 0.044 0.000 2.487 139 V HA 0.531 4.651 4.120 0.000 0.000 0.298 139 V C -0.401 175.711 176.094 0.030 0.000 1.028 139 V CA -0.510 61.809 62.300 0.033 0.000 0.860 139 V CB 1.725 33.570 31.823 0.038 0.000 0.991 139 V HN 0.626 nan 8.190 nan 0.000 0.427 140 L N 4.651 125.888 121.223 0.023 0.000 2.329 140 L HA 0.425 4.765 4.340 0.000 0.000 0.279 140 L C 1.472 178.353 176.870 0.018 0.000 1.014 140 L CA -0.778 54.075 54.840 0.020 0.000 0.814 140 L CB 1.879 43.948 42.059 0.018 0.000 1.257 140 L HN 0.645 nan 8.230 nan 0.000 0.424 141 V N 0.791 120.716 119.914 0.017 0.000 2.252 141 V HA -0.252 3.868 4.120 0.000 0.000 0.255 141 V C 0.659 176.761 176.094 0.012 0.000 1.071 141 V CA 1.530 63.839 62.300 0.015 0.000 1.050 141 V CB -1.231 30.600 31.823 0.014 0.000 0.654 141 V HN 0.948 nan 8.190 nan 0.000 0.448 142 K N -0.188 120.219 120.400 0.011 0.000 2.435 142 K HA 0.655 4.975 4.320 0.000 0.000 0.251 142 K C -3.131 173.475 176.600 0.009 0.000 0.954 142 K CA -2.400 53.892 56.287 0.009 0.000 0.820 142 K CB 1.278 33.783 32.500 0.008 0.000 1.292 142 K HN 0.008 nan 8.250 nan 0.000 0.436 143 P HA -0.057 nan 4.420 nan 0.000 0.268 143 P C -1.025 176.280 177.300 0.008 0.000 1.189 143 P CA 0.532 63.637 63.100 0.008 0.000 0.771 143 P CB 0.333 32.036 31.700 0.006 0.000 0.822 144 S N 0.018 115.723 115.700 0.008 0.000 2.714 144 S HA 0.273 4.743 4.470 0.000 0.000 0.489 144 S C 0.130 174.736 174.600 0.009 0.000 0.726 144 S CA -0.056 58.149 58.200 0.008 0.000 1.532 144 S CB -1.027 62.177 63.200 0.007 0.000 1.117 144 S HN 0.849 nan 8.310 nan 0.000 0.326 145 G N 0.637 109.442 108.800 0.009 0.000 3.873 145 G HA2 0.681 4.641 3.960 0.000 0.000 0.232 145 G HA3 0.681 4.641 3.960 0.000 0.000 0.232 145 G C 0.440 175.344 174.900 0.008 0.000 1.097 145 G CA 1.276 46.382 45.100 0.009 0.000 0.889 145 G HN 2.078 nan 8.290 nan 0.000 0.532 146 A N 0.000 122.824 122.820 0.007 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.041 52.037 0.006 0.000 0.836 146 A CB 0.000 19.003 19.000 0.005 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486