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 3knj_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 T N 0.153 114.707 114.554 -0.000 0.000 2.909 3 T HA 0.287 4.637 4.350 -0.000 0.000 0.289 3 T C 1.555 176.255 174.700 -0.000 0.000 1.005 3 T CA -0.574 61.526 62.100 -0.000 0.000 1.084 3 T CB 0.069 68.937 68.868 -0.000 0.000 0.975 3 T HN 0.282 nan 8.240 nan 0.000 0.509 4 I N 4.144 124.714 120.570 -0.000 0.000 2.148 4 I HA -0.332 3.838 4.170 -0.000 0.000 0.229 4 I C 2.689 178.806 176.117 -0.000 0.000 0.993 4 I CA 1.958 63.258 61.300 -0.000 0.000 1.295 4 I CB -1.358 36.642 38.000 -0.000 0.000 1.004 4 I HN 0.871 nan 8.210 nan 0.000 0.386 5 N N 0.442 119.142 118.700 -0.000 0.000 2.073 5 N HA -0.296 4.444 4.740 -0.000 0.000 0.199 5 N C 1.858 177.368 175.510 0.000 0.000 1.023 5 N CA 2.314 55.364 53.050 0.000 0.000 0.880 5 N CB -0.117 38.370 38.487 0.000 0.000 1.052 5 N HN 0.493 nan 8.380 nan 0.000 0.449 6 Q N -0.051 119.749 119.800 0.000 0.000 2.061 6 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 6 Q C 2.372 178.372 176.000 0.000 0.000 0.984 6 Q CA 1.484 57.287 55.803 0.000 0.000 0.846 6 Q CB -0.074 28.664 28.738 0.000 0.000 0.902 6 Q HN 0.368 nan 8.270 nan 0.000 0.421 7 L N -0.441 120.782 121.223 0.000 0.000 2.083 7 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 7 L C 2.269 179.139 176.870 0.000 0.000 1.083 7 L CA 0.952 55.792 54.840 0.000 0.000 0.752 7 L CB -0.592 41.467 42.059 -0.000 0.000 0.899 7 L HN 0.069 nan 8.230 nan 0.000 0.433 8 V N -0.322 119.592 119.914 0.000 0.000 2.252 8 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 8 V C 2.605 178.699 176.094 0.000 0.000 1.056 8 V CA 1.902 64.202 62.300 0.000 0.000 1.022 8 V CB -0.737 31.086 31.823 0.000 0.000 0.641 8 V HN 0.429 nan 8.190 nan 0.000 0.445 9 R N 0.373 120.873 120.500 0.000 0.000 2.107 9 R HA -0.138 4.202 4.340 -0.000 0.000 0.223 9 R C 2.399 178.699 176.300 0.000 0.000 1.138 9 R CA 1.483 57.583 56.100 0.000 0.000 0.900 9 R CB -0.570 29.730 30.300 0.000 0.000 0.814 9 R HN 0.291 nan 8.270 nan 0.000 0.437 10 K N -0.083 120.317 120.400 0.000 0.000 2.103 10 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 10 K C 0.839 177.439 176.600 0.000 0.000 1.052 10 K CA 0.814 57.102 56.287 0.000 0.000 0.945 10 K CB -0.604 31.897 32.500 0.000 0.000 0.722 10 K HN 0.559 nan 8.250 nan 0.000 0.443 11 G N 1.180 109.980 108.800 0.000 0.000 2.939 11 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.278 11 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.278 11 G C -1.024 173.876 174.900 0.000 0.000 1.487 11 G CA -0.497 44.603 45.100 0.000 0.000 0.935 11 G HN 0.116 nan 8.290 nan 0.000 0.553 12 R N 0.807 121.307 120.500 -0.000 0.000 2.298 12 R HA 0.267 4.607 4.340 -0.000 0.000 0.310 12 R C 0.915 177.215 176.300 -0.000 0.000 1.068 12 R CA -0.245 55.855 56.100 -0.000 0.000 0.957 12 R CB 0.888 31.188 30.300 -0.000 0.000 1.003 12 R HN 0.844 nan 8.270 nan 0.000 0.454 13 E N 2.444 122.644 120.200 0.000 0.000 2.366 13 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 13 E C -0.539 176.061 176.600 -0.000 0.000 1.051 13 E CA -0.516 55.884 56.400 0.000 0.000 0.884 13 E CB 0.857 30.558 29.700 0.001 0.000 1.006 13 E HN 0.043 nan 8.360 nan 0.000 0.417 14 K N 5.726 126.126 120.400 -0.000 0.000 2.206 14 K HA 0.061 4.381 4.320 -0.000 0.000 0.268 14 K C 1.087 177.686 176.600 -0.001 0.000 1.111 14 K CA 0.198 56.484 56.287 -0.001 0.000 0.955 14 K CB -0.285 32.214 32.500 -0.001 0.000 1.406 14 K HN 0.649 nan 8.250 nan 0.000 0.427 15 V N 1.911 121.824 119.914 -0.001 0.000 2.467 15 V HA -0.361 3.759 4.120 -0.000 0.000 0.213 15 V C 0.500 176.593 176.094 -0.001 0.000 0.950 15 V CA 1.916 64.215 62.300 -0.001 0.000 1.104 15 V CB -1.287 30.535 31.823 -0.002 0.000 0.936 15 V HN 1.120 nan 8.190 nan 0.000 0.505 16 R N 0.490 120.989 120.500 -0.001 0.000 1.282 16 R HA -0.046 4.294 4.340 -0.000 0.000 0.431 16 R C -0.534 175.765 176.300 -0.001 0.000 1.315 16 R CA 0.539 56.639 56.100 -0.001 0.000 0.758 16 R CB -0.662 29.639 30.300 0.001 0.000 2.655 16 R HN 1.165 nan 8.270 nan 0.000 0.533 17 K N 3.801 124.199 120.400 -0.003 0.000 2.265 17 K HA 0.459 4.779 4.320 -0.000 0.000 0.267 17 K C -0.918 175.680 176.600 -0.003 0.000 0.994 17 K CA -1.108 55.177 56.287 -0.004 0.000 0.860 17 K CB 1.618 34.113 32.500 -0.008 0.000 1.099 17 K HN 0.236 nan 8.250 nan 0.000 0.448 18 K N 1.618 122.018 120.400 -0.001 0.000 2.276 18 K HA 0.081 4.401 4.320 -0.000 0.000 0.283 18 K C -0.102 176.497 176.600 -0.002 0.000 1.044 18 K CA -0.291 55.998 56.287 0.002 0.000 0.944 18 K CB 1.534 34.039 32.500 0.008 0.000 1.012 18 K HN 0.675 nan 8.250 nan 0.000 0.472 19 S N 2.145 117.844 115.700 -0.001 0.000 2.593 19 S HA -0.085 4.385 4.470 -0.000 0.000 0.300 19 S C 0.873 175.466 174.600 -0.012 0.000 1.267 19 S CA 0.083 58.277 58.200 -0.010 0.000 1.065 19 S CB 0.225 63.421 63.200 -0.006 0.000 0.807 19 S HN 0.623 nan 8.310 nan 0.000 0.499 20 K N 3.141 123.522 120.400 -0.032 0.000 2.487 20 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 20 K C -0.261 176.298 176.600 -0.068 0.000 1.027 20 K CA 0.264 56.526 56.287 -0.041 0.000 1.054 20 K CB 0.201 32.669 32.500 -0.053 0.000 0.824 20 K HN 0.463 nan 8.250 nan 0.000 0.510 21 V N 2.176 122.048 119.914 -0.069 0.000 3.055 21 V HA 0.112 4.232 4.120 -0.000 0.000 0.249 21 V C -2.765 173.325 176.094 -0.006 0.000 1.006 21 V CA -1.277 60.958 62.300 -0.109 0.000 0.960 21 V CB 1.736 33.357 31.823 -0.336 0.000 1.030 21 V HN 0.058 nan 8.190 nan 0.000 0.508 22 P HA 0.084 nan 4.420 nan 0.000 0.232 22 P C 0.837 178.188 177.300 0.086 0.000 1.606 22 P CA 0.399 63.530 63.100 0.052 0.000 1.105 22 P CB 0.465 32.175 31.700 0.017 0.000 1.919 23 A N 3.216 126.110 122.820 0.124 0.000 2.277 23 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 23 A C 0.586 178.179 177.584 0.015 0.000 1.202 23 A CA 0.184 52.336 52.037 0.192 0.000 0.762 23 A CB -0.756 18.279 19.000 0.058 0.000 0.770 23 A HN 0.390 nan 8.150 nan 0.000 0.487 24 L N -2.620 118.561 121.223 -0.069 0.000 0.595 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.356 24 L C 0.808 177.656 176.870 -0.037 0.000 1.004 24 L CA 0.994 55.775 54.840 -0.099 0.000 1.223 24 L CB -1.823 40.158 42.059 -0.130 0.000 0.049 24 L HN 0.703 nan 8.230 nan 0.000 0.097 25 K N 1.446 121.833 120.400 -0.022 0.000 2.884 25 K HA -0.262 4.058 4.320 -0.000 0.000 0.247 25 K C 1.171 177.762 176.600 -0.014 0.000 0.951 25 K CA 1.719 58.001 56.287 -0.007 0.000 0.706 25 K CB -1.323 31.179 32.500 0.004 0.000 1.240 25 K HN 1.974 nan 8.250 nan 0.000 0.484 26 G N -1.033 107.753 108.800 -0.024 0.000 2.352 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.295 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.295 26 G C 0.311 175.181 174.900 -0.049 0.000 0.991 26 G CA 1.041 46.119 45.100 -0.036 0.000 0.796 26 G HN 0.926 nan 8.290 nan 0.000 0.511 27 A N -0.250 122.548 122.820 -0.037 0.000 2.448 27 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 27 A C -0.095 177.416 177.584 -0.122 0.000 1.080 27 A CA -0.103 51.913 52.037 -0.035 0.000 0.779 27 A CB 0.552 19.560 19.000 0.013 0.000 1.026 27 A HN 0.161 nan 8.150 nan 0.000 0.499 28 P HA 0.204 nan 4.420 nan 0.000 0.235 28 P C -0.443 176.179 177.300 -1.131 0.000 1.177 28 P CA 0.854 63.600 63.100 -0.590 0.000 0.785 28 P CB 0.120 31.558 31.700 -0.436 0.000 0.885 29 F N -2.177 117.793 119.950 0.033 0.000 3.215 29 F HA 0.647 5.174 4.527 0.000 0.000 0.326 29 F C -0.335 175.503 175.800 0.065 0.000 1.189 29 F CA -1.050 56.982 58.000 0.054 0.000 0.905 29 F CB 0.912 39.940 39.000 0.045 0.000 1.485 29 F HN -0.541 nan 8.300 nan 0.000 0.508 30 R N 0.609 121.299 120.500 0.315 0.000 3.513 30 R HA 0.333 4.673 4.340 -0.000 0.000 0.243 30 R C -1.913 174.495 176.300 0.180 0.000 1.033 30 R CA -0.663 55.550 56.100 0.189 0.000 1.083 30 R CB 1.377 31.745 30.300 0.115 0.000 1.246 30 R HN 0.727 nan 8.270 nan 0.000 0.526 31 R N 2.242 122.827 120.500 0.142 0.000 2.349 31 R HA 0.734 5.074 4.340 -0.000 0.000 0.299 31 R C -0.701 175.632 176.300 0.055 0.000 1.027 31 R CA 0.083 56.251 56.100 0.113 0.000 0.958 31 R CB 1.245 31.565 30.300 0.033 0.000 1.047 31 R HN 0.727 nan 8.270 nan 0.000 0.468 32 G N 1.549 110.382 108.800 0.055 0.000 2.766 32 G HA2 0.518 4.478 3.960 -0.000 0.000 0.288 32 G HA3 0.518 4.478 3.960 -0.000 0.000 0.288 32 G C -1.684 173.235 174.900 0.031 0.000 1.408 32 G CA -0.562 44.559 45.100 0.034 0.000 0.852 32 G HN 0.463 nan 8.290 nan 0.000 0.487 33 V N -0.448 119.483 119.914 0.028 0.000 2.628 33 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 33 V C -0.189 175.928 176.094 0.039 0.000 1.045 33 V CA -0.683 61.638 62.300 0.035 0.000 0.905 33 V CB 1.681 33.523 31.823 0.032 0.000 0.997 33 V HN 0.924 nan 8.190 nan 0.000 0.436 34 C N 3.668 122.999 119.300 0.052 0.000 2.464 34 C HA 0.372 4.832 4.460 -0.000 0.000 0.370 34 C C 1.890 176.893 174.990 0.022 0.000 1.267 34 C CA 0.119 59.166 59.018 0.047 0.000 1.781 34 C CB -0.304 27.478 27.740 0.071 0.000 2.431 34 C HN 1.082 nan 8.230 nan 0.000 0.556 35 T N 1.020 115.579 114.554 0.007 0.000 2.818 35 T HA 0.085 4.435 4.350 -0.000 0.000 0.246 35 T C 0.488 175.180 174.700 -0.014 0.000 1.036 35 T CA 0.583 62.673 62.100 -0.017 0.000 1.160 35 T CB -0.195 68.662 68.868 -0.018 0.000 0.869 35 T HN 0.383 nan 8.240 nan 0.000 0.419 36 V N 1.840 121.754 119.914 -0.001 0.000 2.581 36 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 36 V C -0.744 175.363 176.094 0.021 0.000 1.041 36 V CA -0.940 61.362 62.300 0.004 0.000 0.907 36 V CB 1.944 33.765 31.823 -0.003 0.000 0.994 36 V HN 0.346 nan 8.190 nan 0.000 0.442 37 V N 5.448 125.380 119.914 0.031 0.000 2.398 37 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 37 V C 0.174 176.292 176.094 0.040 0.000 1.014 37 V CA -0.324 62.008 62.300 0.053 0.000 0.838 37 V CB 1.237 33.121 31.823 0.103 0.000 1.018 37 V HN 0.942 nan 8.190 nan 0.000 0.432 38 R N 2.442 122.951 120.500 0.014 0.000 2.893 38 R HA 0.782 5.122 4.340 -0.000 0.000 0.108 38 R C -0.561 175.728 176.300 -0.018 0.000 0.889 38 R CA 0.151 56.252 56.100 0.003 0.000 0.627 38 R CB 1.804 32.099 30.300 -0.008 0.000 0.778 38 R HN 0.592 nan 8.270 nan 0.000 0.360 39 T N 0.462 114.996 114.554 -0.034 0.000 3.168 39 T HA 0.404 4.754 4.350 -0.000 0.000 0.373 39 T C -1.645 173.023 174.700 -0.054 0.000 1.681 39 T CA -0.292 61.774 62.100 -0.055 0.000 1.135 39 T CB 0.787 69.634 68.868 -0.036 0.000 1.477 39 T HN 0.486 nan 8.240 nan 0.000 0.480 40 V N 1.126 120.995 119.914 -0.076 0.000 3.182 40 V HA 0.963 5.083 4.120 -0.000 0.000 0.308 40 V C -0.228 175.827 176.094 -0.064 0.000 1.240 40 V CA -0.227 62.036 62.300 -0.063 0.000 1.063 40 V CB 1.638 33.423 31.823 -0.063 0.000 1.076 40 V HN 1.174 nan 8.190 nan 0.000 0.446 41 T N 3.287 117.813 114.554 -0.047 0.000 2.806 41 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 41 T C -1.808 172.867 174.700 -0.040 0.000 0.966 41 T CA -1.251 60.826 62.100 -0.039 0.000 1.060 41 T CB 1.024 69.878 68.868 -0.025 0.000 0.927 41 T HN 0.969 nan 8.240 nan 0.000 0.485 42 P HA 0.209 nan 4.420 nan 0.000 0.274 42 P C -0.035 177.255 177.300 -0.017 0.000 1.264 42 P CA -0.530 62.551 63.100 -0.032 0.000 0.795 42 P CB 0.841 32.526 31.700 -0.025 0.000 1.064 43 K N -0.086 120.308 120.400 -0.010 0.000 2.842 43 K HA 0.101 4.421 4.320 -0.000 0.000 0.310 43 K C 0.746 177.347 176.600 0.001 0.000 0.992 43 K CA -0.446 55.839 56.287 -0.004 0.000 1.207 43 K CB 0.064 32.564 32.500 -0.000 0.000 1.478 43 K HN 0.232 nan 8.250 nan 0.000 0.601 44 K N -0.749 119.653 120.400 0.004 0.000 2.178 44 K HA -0.203 4.117 4.320 -0.000 0.000 0.116 44 K C -1.708 174.895 176.600 0.005 0.000 1.372 44 K CA 1.759 58.050 56.287 0.006 0.000 0.594 44 K CB -2.206 30.300 32.500 0.010 0.000 0.508 44 K HN 0.683 nan 8.250 nan 0.000 0.990 45 P HA 0.124 nan 4.420 nan 0.000 0.266 45 P C -0.338 176.966 177.300 0.007 0.000 1.381 45 P CA 0.106 63.210 63.100 0.006 0.000 0.940 45 P CB 0.225 31.929 31.700 0.007 0.000 1.435 46 N N 0.680 119.385 118.700 0.007 0.000 2.509 46 N HA 0.278 5.018 4.740 -0.000 0.000 0.287 46 N C -0.440 175.072 175.510 0.003 0.000 1.121 46 N CA 0.173 53.228 53.050 0.008 0.000 0.977 46 N CB 1.539 40.034 38.487 0.013 0.000 1.167 46 N HN 0.003 nan 8.380 nan 0.000 0.476 47 S N 0.285 115.987 115.700 0.004 0.000 2.575 47 S HA 0.813 5.283 4.470 -0.000 0.000 0.278 47 S C -1.181 173.419 174.600 -0.000 0.000 1.139 47 S CA -0.298 57.901 58.200 -0.001 0.000 0.954 47 S CB 1.240 64.440 63.200 0.000 0.000 1.054 47 S HN 0.830 nan 8.310 nan 0.000 0.483 48 A N 3.024 125.840 122.820 -0.007 0.000 2.696 48 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 48 A C -2.312 175.261 177.584 -0.019 0.000 1.043 48 A CA -0.557 51.476 52.037 -0.007 0.000 0.574 48 A CB 0.192 19.192 19.000 0.000 0.000 1.509 48 A HN 0.961 nan 8.150 nan 0.000 0.670 49 L N 0.933 122.143 121.223 -0.022 0.000 2.475 49 L HA 0.372 4.712 4.340 -0.000 0.000 0.253 49 L C -0.350 176.487 176.870 -0.055 0.000 1.483 49 L CA -0.184 54.634 54.840 -0.036 0.000 0.869 49 L CB 0.385 42.432 42.059 -0.020 0.000 1.086 49 L HN 0.688 nan 8.230 nan 0.000 0.514 50 R N 1.156 121.598 120.500 -0.097 0.000 2.484 50 R HA 0.129 4.469 4.340 -0.000 0.000 0.293 50 R C 0.083 176.267 176.300 -0.194 0.000 1.023 50 R CA -0.061 55.940 56.100 -0.166 0.000 1.037 50 R CB 0.085 30.187 30.300 -0.330 0.000 0.951 50 R HN 0.060 nan 8.270 nan 0.000 0.418 51 K N 1.764 122.071 120.400 -0.155 0.000 2.316 51 K HA 0.351 4.671 4.320 -0.000 0.000 0.289 51 K C -0.378 176.111 176.600 -0.186 0.000 1.070 51 K CA -0.123 56.058 56.287 -0.178 0.000 0.928 51 K CB 0.947 33.283 32.500 -0.274 0.000 1.039 51 K HN 0.215 nan 8.250 nan 0.000 0.480 52 V N 0.921 120.743 119.914 -0.153 0.000 3.181 52 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 52 V C -1.091 174.979 176.094 -0.040 0.000 1.214 52 V CA -0.938 61.300 62.300 -0.103 0.000 1.053 52 V CB 2.333 34.044 31.823 -0.187 0.000 1.069 52 V HN 0.803 nan 8.190 nan 0.000 0.441 53 A N 1.647 124.468 122.820 0.002 0.000 2.566 53 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 53 A C -1.100 176.496 177.584 0.020 0.000 1.112 53 A CA -0.754 51.295 52.037 0.020 0.000 0.707 53 A CB 1.849 20.880 19.000 0.051 0.000 1.302 53 A HN 0.658 nan 8.150 nan 0.000 0.409 54 K N 0.811 121.220 120.400 0.015 0.000 2.234 54 K HA 0.568 4.888 4.320 -0.000 0.000 0.277 54 K C -1.478 175.130 176.600 0.013 0.000 1.038 54 K CA -0.200 56.092 56.287 0.008 0.000 0.888 54 K CB 1.250 33.751 32.500 0.001 0.000 1.091 54 K HN 0.401 nan 8.250 nan 0.000 0.467 55 V N 4.711 124.630 119.914 0.008 0.000 2.443 55 V HA 0.291 4.411 4.120 -0.000 0.000 0.293 55 V C -0.229 175.868 176.094 0.005 0.000 1.021 55 V CA -0.932 61.377 62.300 0.014 0.000 0.848 55 V CB 1.478 33.318 31.823 0.028 0.000 0.998 55 V HN 0.690 nan 8.190 nan 0.000 0.424 56 R N 4.844 125.352 120.500 0.013 0.000 2.347 56 R HA 0.431 4.771 4.340 -0.000 0.000 0.304 56 R C -0.673 175.641 176.300 0.023 0.000 1.072 56 R CA -0.411 55.701 56.100 0.020 0.000 0.980 56 R CB 0.422 30.730 30.300 0.013 0.000 0.986 56 R HN 0.498 nan 8.270 nan 0.000 0.448 57 L N 2.784 124.027 121.223 0.033 0.000 2.472 57 L HA 0.240 4.580 4.340 -0.000 0.000 0.256 57 L C 1.781 178.671 176.870 0.034 0.000 1.111 57 L CA -0.068 54.787 54.840 0.025 0.000 0.800 57 L CB 0.969 43.027 42.059 -0.002 0.000 1.286 57 L HN 0.833 nan 8.230 nan 0.000 0.479 58 T N -4.175 110.395 114.554 0.026 0.000 3.163 58 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 58 T C 1.093 175.816 174.700 0.038 0.000 1.156 58 T CA 0.540 62.656 62.100 0.026 0.000 1.072 58 T CB -0.223 68.657 68.868 0.020 0.000 0.937 58 T HN 0.415 nan 8.240 nan 0.000 0.528 59 S N 0.302 116.033 115.700 0.051 0.000 2.577 59 S HA 0.486 4.956 4.470 -0.000 0.000 0.219 59 S C 1.956 176.660 174.600 0.173 0.000 0.962 59 S CA 0.001 58.252 58.200 0.085 0.000 0.921 59 S CB -0.088 63.122 63.200 0.017 0.000 0.789 59 S HN 0.859 nan 8.310 nan 0.000 0.497 60 G N 0.780 109.649 108.800 0.116 0.000 2.396 60 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.242 60 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.242 60 G C 0.428 175.383 174.900 0.092 0.000 1.069 60 G CA 0.405 45.556 45.100 0.086 0.000 0.633 60 G HN 0.471 nan 8.290 nan 0.000 0.517 61 Y N 0.779 121.059 120.300 -0.033 0.000 2.644 61 Y HA 0.388 4.938 4.550 -0.000 0.000 0.489 61 Y C 1.298 177.165 175.900 -0.055 0.000 1.284 61 Y CA 1.433 59.503 58.100 -0.049 0.000 2.113 61 Y CB 0.105 38.520 38.460 -0.075 0.000 1.738 61 Y HN 0.491 nan 8.280 nan 0.000 0.727 62 E N -0.214 120.089 120.200 0.171 0.000 3.664 62 E HA 0.438 4.788 4.350 -0.000 0.000 0.378 62 E C -2.276 174.345 176.600 0.036 0.000 1.032 62 E CA -0.302 56.130 56.400 0.052 0.000 0.817 62 E CB 0.267 29.972 29.700 0.009 0.000 1.281 62 E HN 0.389 nan 8.360 nan 0.000 0.488 63 V N 0.330 120.229 119.914 -0.024 0.000 2.971 63 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 63 V C 0.096 176.170 176.094 -0.033 0.000 1.130 63 V CA -0.504 61.764 62.300 -0.053 0.000 0.964 63 V CB 1.533 33.234 31.823 -0.203 0.000 1.029 63 V HN 0.654 nan 8.190 nan 0.000 0.427 64 T N 1.189 115.744 114.554 0.002 0.000 2.769 64 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 64 T C 0.174 174.902 174.700 0.047 0.000 0.931 64 T CA 0.412 62.521 62.100 0.016 0.000 1.139 64 T CB 0.550 69.424 68.868 0.009 0.000 0.881 64 T HN 1.798 nan 8.240 nan 0.000 0.532 65 A N 3.633 126.485 122.820 0.054 0.000 2.322 65 A HA 0.665 4.985 4.320 -0.000 0.000 0.327 65 A C -1.015 176.635 177.584 0.110 0.000 1.134 65 A CA -1.161 50.939 52.037 0.104 0.000 0.831 65 A CB 1.225 20.297 19.000 0.120 0.000 1.288 65 A HN 0.955 nan 8.150 nan 0.000 0.472 66 Y N 0.628 120.889 120.300 -0.065 0.000 2.361 66 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 66 Y C -0.647 175.240 175.900 -0.021 0.000 1.101 66 Y CA -1.037 57.001 58.100 -0.104 0.000 1.137 66 Y CB 1.136 39.417 38.460 -0.300 0.000 1.207 66 Y HN 0.496 nan 8.280 nan 0.000 0.463 67 I N 8.346 129.263 120.570 0.578 0.000 2.428 67 I HA 0.307 4.477 4.170 -0.000 0.000 0.279 67 I C -2.548 173.754 176.117 0.309 0.000 1.040 67 I CA -2.057 59.409 61.300 0.276 0.000 1.171 67 I CB 0.904 38.956 38.000 0.087 0.000 1.312 67 I HN 0.395 nan 8.210 nan 0.000 0.470 68 P HA 0.544 nan 4.420 nan 0.000 0.279 68 P C 0.264 177.683 177.300 0.199 0.000 1.276 68 P CA 0.092 63.195 63.100 0.006 0.000 0.801 68 P CB 1.024 32.617 31.700 -0.178 0.000 1.127 69 G N -0.103 108.825 108.800 0.214 0.000 2.610 69 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.304 69 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.304 69 G C -1.037 173.896 174.900 0.054 0.000 1.309 69 G CA -0.660 44.506 45.100 0.109 0.000 0.906 69 G HN 0.558 nan 8.290 nan 0.000 0.521 70 E N 0.773 120.964 120.200 -0.014 0.000 2.079 70 E HA 0.551 4.901 4.350 -0.000 0.000 0.252 70 E C 0.590 177.217 176.600 0.045 0.000 0.992 70 E CA 1.271 57.674 56.400 0.005 0.000 0.829 70 E CB 0.078 29.751 29.700 -0.046 0.000 1.158 70 E HN 2.225 nan 8.360 nan 0.000 0.435 71 G N 2.832 111.693 108.800 0.103 0.000 2.515 71 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 71 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 71 G C -1.441 173.607 174.900 0.246 0.000 1.274 71 G CA -0.507 44.679 45.100 0.143 0.000 0.874 71 G HN 0.810 nan 8.290 nan 0.000 0.631 72 H N 0.100 119.201 119.070 0.051 0.000 2.967 72 H HA 0.255 4.811 4.556 0.000 0.000 0.279 72 H C 0.265 175.624 175.328 0.052 0.000 1.227 72 H CA 0.103 56.188 56.048 0.061 0.000 1.549 72 H CB -0.102 29.708 29.762 0.080 0.000 1.984 72 H HN 0.603 nan 8.280 nan 0.000 0.505 73 N N 3.816 122.377 118.700 -0.231 0.000 2.174 73 N HA 0.117 4.857 4.740 -0.000 0.000 0.191 73 N C 0.253 175.534 175.510 -0.382 0.000 1.059 73 N CA 0.520 53.409 53.050 -0.269 0.000 0.889 73 N CB -0.299 38.142 38.487 -0.076 0.000 1.069 73 N HN 0.610 nan 8.380 nan 0.000 0.461 74 L N 0.777 121.958 121.223 -0.070 0.000 3.260 74 L HA -0.294 4.046 4.340 -0.000 0.000 0.527 74 L C -0.145 176.757 176.870 0.054 0.000 1.002 74 L CA 0.437 55.318 54.840 0.068 0.000 1.246 74 L CB -0.954 41.282 42.059 0.297 0.000 1.077 74 L HN 0.577 nan 8.230 nan 0.000 0.594 75 Q N 1.646 121.485 119.800 0.065 0.000 3.353 75 Q HA 0.518 4.858 4.340 -0.000 0.000 0.302 75 Q C -0.468 175.578 176.000 0.077 0.000 0.991 75 Q CA -0.929 54.912 55.803 0.063 0.000 0.827 75 Q CB 1.643 30.415 28.738 0.057 0.000 1.694 75 Q HN 0.608 nan 8.270 nan 0.000 0.458 76 E N -0.232 120.005 120.200 0.062 0.000 2.227 76 E HA 0.184 4.534 4.350 -0.000 0.000 0.282 76 E C -0.783 175.871 176.600 0.091 0.000 1.015 76 E CA 0.234 56.648 56.400 0.024 0.000 0.823 76 E CB 0.376 30.049 29.700 -0.045 0.000 1.081 76 E HN 0.745 nan 8.360 nan 0.000 0.396 77 H N 0.711 119.792 119.070 0.018 0.000 4.432 77 H HA -0.123 4.433 4.556 -0.000 0.000 0.111 77 H C -0.243 175.093 175.328 0.013 0.000 0.622 77 H CA 0.531 56.586 56.048 0.011 0.000 1.072 77 H CB -1.016 28.750 29.762 0.008 0.000 0.447 77 H HN 0.495 nan 8.280 nan 0.000 0.751 78 S N 1.218 117.009 115.700 0.153 0.000 2.536 78 S HA 0.152 4.622 4.470 -0.000 0.000 0.290 78 S C 0.321 174.968 174.600 0.078 0.000 1.302 78 S CA 0.674 58.936 58.200 0.102 0.000 1.037 78 S CB 1.025 64.287 63.200 0.103 0.000 0.804 78 S HN 0.269 nan 8.310 nan 0.000 0.506 79 V N 3.667 123.621 119.914 0.066 0.000 2.357 79 V HA 0.564 4.684 4.120 -0.000 0.000 0.284 79 V C 0.176 176.354 176.094 0.140 0.000 1.018 79 V CA -0.444 61.872 62.300 0.026 0.000 0.841 79 V CB 0.687 32.464 31.823 -0.077 0.000 0.991 79 V HN 0.731 nan 8.190 nan 0.000 0.437 80 V N 4.330 124.346 119.914 0.169 0.000 3.149 80 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 80 V C -0.941 175.341 176.094 0.314 0.000 1.353 80 V CA -0.912 61.547 62.300 0.263 0.000 1.040 80 V CB 2.449 34.376 31.823 0.173 0.000 1.136 80 V HN 0.539 nan 8.190 nan 0.000 0.477 81 L N 1.077 122.436 121.223 0.226 0.000 2.376 81 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 81 L C -1.707 175.280 176.870 0.196 0.000 1.013 81 L CA -0.452 54.511 54.840 0.206 0.000 0.822 81 L CB 2.143 44.270 42.059 0.112 0.000 1.388 81 L HN 0.442 nan 8.230 nan 0.000 0.413 82 I N 3.054 123.769 120.570 0.242 0.000 2.433 82 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 82 I C 0.836 177.160 176.117 0.345 0.000 1.001 82 I CA -0.150 61.318 61.300 0.279 0.000 1.119 82 I CB 1.728 39.885 38.000 0.262 0.000 1.289 82 I HN 0.708 nan 8.210 nan 0.000 0.438 83 R N 3.834 124.514 120.500 0.299 0.000 2.279 83 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 83 R C 0.559 176.893 176.300 0.056 0.000 0.905 83 R CA 0.709 56.953 56.100 0.239 0.000 1.044 83 R CB 0.520 30.949 30.300 0.216 0.000 1.056 83 R HN 0.894 nan 8.270 nan 0.000 0.535 84 G N 0.080 108.912 108.800 0.054 0.000 2.684 84 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.229 84 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.229 84 G C -0.216 174.600 174.900 -0.140 0.000 0.927 84 G CA 0.049 45.001 45.100 -0.248 0.000 1.147 84 G HN 0.557 nan 8.290 nan 0.000 0.402 85 G N 2.058 110.863 108.800 0.008 0.000 2.562 85 G HA2 0.740 4.700 3.960 -0.000 0.000 0.298 85 G HA3 0.740 4.700 3.960 -0.000 0.000 0.298 85 G C 0.066 175.076 174.900 0.183 0.000 1.499 85 G CA -0.026 45.154 45.100 0.133 0.000 1.036 85 G HN 1.466 nan 8.290 nan 0.000 0.543 86 R N 0.109 120.623 120.500 0.022 0.000 2.619 86 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 86 R C -0.637 175.729 176.300 0.111 0.000 0.990 86 R CA -0.023 56.098 56.100 0.035 0.000 1.092 86 R CB 0.375 30.678 30.300 0.004 0.000 0.935 86 R HN 0.156 nan 8.270 nan 0.000 0.415 87 V N 4.080 124.054 119.914 0.101 0.000 2.284 87 V HA 0.133 4.253 4.120 -0.000 0.000 0.274 87 V C 1.257 177.407 176.094 0.094 0.000 1.023 87 V CA -0.728 61.663 62.300 0.152 0.000 0.808 87 V CB 0.611 32.560 31.823 0.209 0.000 1.035 87 V HN 0.951 nan 8.190 nan 0.000 0.445 88 K N 3.958 124.408 120.400 0.082 0.000 2.008 88 K HA -0.314 4.006 4.320 -0.000 0.000 0.231 88 K C 1.475 178.099 176.600 0.040 0.000 1.031 88 K CA 2.908 59.227 56.287 0.053 0.000 0.995 88 K CB -0.451 32.080 32.500 0.051 0.000 0.747 88 K HN 0.641 nan 8.250 nan 0.000 0.447 89 D N -0.695 119.733 120.400 0.047 0.000 2.220 89 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 89 D C -0.101 176.196 176.300 -0.004 0.000 1.001 89 D CA 1.498 55.512 54.000 0.023 0.000 0.875 89 D CB 0.024 40.843 40.800 0.031 0.000 0.921 89 D HN 0.270 nan 8.370 nan 0.000 0.454 90 L N 0.341 121.556 121.223 -0.013 0.000 2.298 90 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 90 L C -2.389 174.473 176.870 -0.013 0.000 1.013 90 L CA -2.081 52.736 54.840 -0.038 0.000 0.824 90 L CB 1.884 43.885 42.059 -0.098 0.000 1.221 90 L HN -0.287 nan 8.230 nan 0.000 0.418 91 P HA 0.277 nan 4.420 nan 0.000 0.276 91 P C 0.758 178.064 177.300 0.010 0.000 1.235 91 P CA 0.325 63.429 63.100 0.006 0.000 0.772 91 P CB 1.478 33.181 31.700 0.005 0.000 0.871 92 G N 1.872 110.689 108.800 0.028 0.000 2.493 92 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 92 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 92 G C -0.041 174.903 174.900 0.073 0.000 1.109 92 G CA -0.304 44.823 45.100 0.046 0.000 0.689 92 G HN 0.482 nan 8.290 nan 0.000 0.516 93 V N 2.626 122.570 119.914 0.049 0.000 2.393 93 V HA 0.295 4.415 4.120 -0.000 0.000 0.257 93 V C 1.469 177.622 176.094 0.099 0.000 1.040 93 V CA 0.925 63.270 62.300 0.075 0.000 1.097 93 V CB 0.525 32.351 31.823 0.006 0.000 1.101 93 V HN 0.451 nan 8.190 nan 0.000 0.479 94 R N 3.046 123.669 120.500 0.205 0.000 2.468 94 R HA 0.257 4.597 4.340 -0.000 0.000 0.280 94 R C -0.999 175.188 176.300 -0.188 0.000 0.963 94 R CA 0.025 56.146 56.100 0.034 0.000 1.083 94 R CB 0.509 30.810 30.300 0.002 0.000 1.200 94 R HN 0.636 nan 8.270 nan 0.000 0.541 95 Y N -0.732 119.581 120.300 0.022 0.000 2.331 95 Y HA 0.287 4.837 4.550 0.000 0.000 0.326 95 Y C -0.286 175.639 175.900 0.041 0.000 1.020 95 Y CA -1.221 56.907 58.100 0.048 0.000 1.136 95 Y CB 0.943 39.428 38.460 0.041 0.000 1.157 95 Y HN -0.025 nan 8.280 nan 0.000 0.444 96 H N 2.423 121.575 119.070 0.137 0.000 2.511 96 H HA 0.486 5.042 4.556 -0.000 0.000 0.346 96 H C -0.358 175.038 175.328 0.113 0.000 1.128 96 H CA -0.060 56.041 56.048 0.089 0.000 1.342 96 H CB 1.013 30.759 29.762 -0.026 0.000 1.470 96 H HN 0.566 nan 8.280 nan 0.000 0.546 97 I N 2.864 123.559 120.570 0.207 0.000 2.331 97 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 97 I C -0.271 175.912 176.117 0.109 0.000 0.998 97 I CA -0.629 60.768 61.300 0.161 0.000 1.267 97 I CB 1.188 39.275 38.000 0.145 0.000 1.386 97 I HN 0.275 nan 8.210 nan 0.000 0.476 98 V N 8.187 128.152 119.914 0.086 0.000 2.390 98 V HA 0.069 4.189 4.120 -0.000 0.000 0.260 98 V C 0.940 177.025 176.094 -0.016 0.000 1.043 98 V CA -0.305 61.996 62.300 0.002 0.000 1.047 98 V CB -0.610 31.172 31.823 -0.069 0.000 1.066 98 V HN 0.624 nan 8.190 nan 0.000 0.481 99 R N 3.440 123.934 120.500 -0.010 0.000 2.811 99 R HA 0.139 4.479 4.340 -0.000 0.000 0.265 99 R C 1.282 177.576 176.300 -0.010 0.000 1.026 99 R CA 0.667 56.779 56.100 0.021 0.000 1.142 99 R CB 0.024 30.357 30.300 0.055 0.000 1.027 99 R HN 1.039 nan 8.270 nan 0.000 0.465 100 G N 0.209 109.019 108.800 0.016 0.000 2.386 100 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.295 100 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.295 100 G C -0.473 174.383 174.900 -0.072 0.000 0.979 100 G CA 0.298 45.392 45.100 -0.010 0.000 1.193 100 G HN 0.341 nan 8.290 nan 0.000 0.508 101 V N 0.869 120.731 119.914 -0.086 0.000 2.697 101 V HA 0.573 4.693 4.120 -0.000 0.000 0.300 101 V C 0.613 176.618 176.094 -0.150 0.000 1.115 101 V CA -0.066 62.088 62.300 -0.243 0.000 0.912 101 V CB 0.845 32.452 31.823 -0.359 0.000 1.024 101 V HN 0.815 nan 8.190 nan 0.000 0.431 102 Y N 2.065 122.362 120.300 -0.006 0.000 2.834 102 Y HA -0.411 4.139 4.550 -0.000 0.000 0.470 102 Y C 1.400 177.305 175.900 0.009 0.000 1.173 102 Y CA 1.615 59.717 58.100 0.002 0.000 2.645 102 Y CB -0.931 37.534 38.460 0.009 0.000 1.180 102 Y HN 0.666 nan 8.280 nan 0.000 0.618 103 D N 0.489 121.023 120.400 0.224 0.000 2.454 103 D HA 0.347 4.987 4.640 -0.000 0.000 0.219 103 D C 0.300 176.658 176.300 0.096 0.000 1.081 103 D CA 0.734 54.809 54.000 0.125 0.000 0.867 103 D CB 0.211 41.076 40.800 0.109 0.000 1.054 103 D HN 0.459 nan 8.370 nan 0.000 0.500 104 A N 1.051 123.935 122.820 0.107 0.000 2.491 104 A HA 0.545 4.865 4.320 -0.000 0.000 0.261 104 A C 0.465 178.089 177.584 0.066 0.000 1.101 104 A CA -0.202 51.891 52.037 0.094 0.000 0.772 104 A CB 0.007 19.067 19.000 0.100 0.000 1.043 104 A HN 0.165 nan 8.150 nan 0.000 0.501 105 A N 3.372 126.233 122.820 0.068 0.000 2.396 105 A HA 0.526 4.846 4.320 -0.000 0.000 0.279 105 A C 1.011 178.632 177.584 0.062 0.000 1.165 105 A CA 0.238 52.307 52.037 0.052 0.000 0.824 105 A CB -0.391 18.633 19.000 0.040 0.000 1.100 105 A HN 1.664 nan 8.150 nan 0.000 0.516 106 G N 1.424 110.251 108.800 0.044 0.000 2.414 106 G HA2 0.373 4.333 3.960 -0.000 0.000 0.236 106 G HA3 0.373 4.333 3.960 -0.000 0.000 0.236 106 G C 0.162 175.098 174.900 0.061 0.000 1.293 106 G CA -0.395 44.736 45.100 0.053 0.000 0.869 106 G HN 0.879 nan 8.290 nan 0.000 0.556 107 V N 2.975 122.941 119.914 0.086 0.000 2.452 107 V HA -0.024 4.096 4.120 -0.000 0.000 0.286 107 V C 1.121 177.227 176.094 0.019 0.000 0.995 107 V CA 0.268 62.599 62.300 0.051 0.000 1.116 107 V CB -0.007 31.829 31.823 0.023 0.000 0.954 107 V HN 0.808 nan 8.190 nan 0.000 0.473 108 K N 4.673 125.080 120.400 0.011 0.000 2.326 108 K HA 0.096 4.416 4.320 -0.000 0.000 0.275 108 K C 0.625 177.217 176.600 -0.012 0.000 1.018 108 K CA -0.089 56.200 56.287 0.002 0.000 0.962 108 K CB 0.356 32.858 32.500 0.004 0.000 0.953 108 K HN 0.764 nan 8.250 nan 0.000 0.475 109 D N -0.255 120.138 120.400 -0.012 0.000 2.921 109 D HA -0.219 4.421 4.640 -0.000 0.000 0.202 109 D C -0.149 176.131 176.300 -0.034 0.000 1.082 109 D CA 1.217 55.206 54.000 -0.019 0.000 1.014 109 D CB -0.826 39.962 40.800 -0.019 0.000 1.120 109 D HN 0.615 nan 8.370 nan 0.000 0.416 110 R N 1.292 121.763 120.500 -0.048 0.000 2.698 110 R HA 0.190 4.530 4.340 -0.000 0.000 0.266 110 R C 1.161 177.437 176.300 -0.040 0.000 1.026 110 R CA 0.940 56.991 56.100 -0.082 0.000 1.102 110 R CB 0.439 30.666 30.300 -0.121 0.000 0.978 110 R HN 0.217 nan 8.270 nan 0.000 0.436 111 K N 1.868 122.245 120.400 -0.039 0.000 2.485 111 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 111 K C 0.767 177.367 176.600 -0.000 0.000 1.352 111 K CA -0.136 56.142 56.287 -0.015 0.000 0.953 111 K CB 0.285 32.776 32.500 -0.016 0.000 1.387 111 K HN 0.318 nan 8.250 nan 0.000 0.512 112 K N 1.355 121.753 120.400 -0.003 0.000 2.401 112 K HA 0.145 4.465 4.320 -0.000 0.000 0.176 112 K C 0.315 176.944 176.600 0.049 0.000 1.109 112 K CA 0.581 56.878 56.287 0.017 0.000 1.146 112 K CB -0.090 32.418 32.500 0.013 0.000 1.600 112 K HN -0.149 nan 8.250 nan 0.000 0.474 113 S N 2.454 118.202 115.700 0.080 0.000 3.772 113 S HA -0.000 4.470 4.470 -0.000 0.000 0.191 113 S C 0.467 175.169 174.600 0.170 0.000 1.060 113 S CA 0.274 58.537 58.200 0.106 0.000 1.051 113 S CB -0.653 62.617 63.200 0.118 0.000 1.578 113 S HN 0.237 nan 8.310 nan 0.000 0.481 114 R N 0.745 121.315 120.500 0.116 0.000 2.339 114 R HA -0.012 4.328 4.340 -0.000 0.000 0.199 114 R C 2.294 178.642 176.300 0.081 0.000 1.018 114 R CA 0.468 56.648 56.100 0.133 0.000 1.036 114 R CB -0.245 30.097 30.300 0.070 0.000 0.899 114 R HN 0.504 nan 8.270 nan 0.000 0.473 115 S N 1.287 117.008 115.700 0.034 0.000 2.343 115 S HA -0.113 4.357 4.470 -0.000 0.000 0.219 115 S C 0.682 175.240 174.600 -0.069 0.000 1.033 115 S CA 1.126 59.313 58.200 -0.021 0.000 1.014 115 S CB 0.174 63.353 63.200 -0.035 0.000 0.915 115 S HN 0.172 nan 8.310 nan 0.000 0.435 116 K N -0.482 119.831 120.400 -0.144 0.000 2.219 116 K HA 0.285 4.605 4.320 -0.000 0.000 0.258 116 K C 0.081 176.466 176.600 -0.358 0.000 1.008 116 K CA 0.411 56.448 56.287 -0.417 0.000 0.928 116 K CB 0.110 32.169 32.500 -0.736 0.000 0.983 116 K HN 0.493 nan 8.250 nan 0.000 0.484 117 Y N -1.011 119.268 120.300 -0.036 0.000 3.707 117 Y HA -0.290 4.260 4.550 -0.000 0.000 0.395 117 Y C 0.811 176.698 175.900 -0.022 0.000 1.233 117 Y CA 0.807 58.894 58.100 -0.021 0.000 2.151 117 Y CB -1.958 36.493 38.460 -0.015 0.000 0.880 117 Y HN 0.920 nan 8.280 nan 0.000 0.464 118 G N 1.502 110.343 108.800 0.068 0.000 2.547 118 G HA2 0.092 4.052 3.960 -0.000 0.000 0.226 118 G HA3 0.092 4.052 3.960 -0.000 0.000 0.226 118 G C -0.399 174.529 174.900 0.047 0.000 0.871 118 G CA 0.561 45.677 45.100 0.027 0.000 1.142 118 G HN 0.761 nan 8.290 nan 0.000 0.362 119 T N 2.975 117.554 114.554 0.041 0.000 2.956 119 T HA 0.546 4.896 4.350 -0.000 0.000 0.312 119 T C -0.453 174.257 174.700 0.016 0.000 1.151 119 T CA -1.155 60.963 62.100 0.031 0.000 1.024 119 T CB 1.899 70.791 68.868 0.041 0.000 1.140 119 T HN 0.481 nan 8.240 nan 0.000 0.473 120 K N 1.932 122.337 120.400 0.008 0.000 2.276 120 K HA 0.298 4.618 4.320 -0.000 0.000 0.285 120 K C 0.143 176.745 176.600 0.004 0.000 1.062 120 K CA -0.780 55.508 56.287 0.002 0.000 0.918 120 K CB 1.227 33.726 32.500 -0.002 0.000 1.055 120 K HN 0.562 nan 8.250 nan 0.000 0.477 121 K N 4.784 125.186 120.400 0.003 0.000 2.511 121 K HA -0.065 4.255 4.320 -0.000 0.000 0.277 121 K C -1.833 174.768 176.600 0.001 0.000 1.025 121 K CA -0.442 55.847 56.287 0.003 0.000 1.112 121 K CB 0.082 32.583 32.500 0.002 0.000 0.859 121 K HN 0.380 nan 8.250 nan 0.000 0.485 122 P HA 0.021 nan 4.420 nan 0.000 0.272 122 P C -1.038 176.261 177.300 -0.001 0.000 1.230 122 P CA -0.378 62.722 63.100 -0.001 0.000 0.788 122 P CB 0.854 32.553 31.700 -0.001 0.000 0.949 123 K N 1.408 121.807 120.400 -0.001 0.000 2.319 123 K HA 0.001 4.321 4.320 -0.000 0.000 0.265 123 K C 0.910 177.509 176.600 -0.002 0.000 1.000 123 K CA 0.366 56.653 56.287 -0.001 0.000 0.943 123 K CB -0.137 32.362 32.500 -0.002 0.000 0.950 123 K HN 0.279 nan 8.250 nan 0.000 0.485 124 E N 2.621 122.820 120.200 -0.002 0.000 2.401 124 E HA -0.057 4.293 4.350 -0.000 0.000 0.203 124 E C -0.373 176.226 176.600 -0.002 0.000 1.229 124 E CA 0.906 57.305 56.400 -0.002 0.000 1.000 124 E CB -0.973 28.726 29.700 -0.001 0.000 1.052 124 E HN 0.680 nan 8.360 nan 0.000 0.497 125 A N -0.610 122.209 122.820 -0.002 0.000 2.667 125 A HA -0.069 4.250 4.320 -0.000 0.000 0.298 125 A C 0.446 178.029 177.584 -0.002 0.000 1.483 125 A CA 0.906 52.942 52.037 -0.002 0.000 0.738 125 A CB -1.716 17.283 19.000 -0.002 0.000 1.067 125 A HN 0.562 nan 8.150 nan 0.000 0.451 126 A N 0.000 122.819 122.820 -0.002 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486