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 2wwq_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 R N 0.946 121.441 120.500 -0.009 0.000 2.522 2 R HA 0.415 4.755 4.340 0.000 0.000 0.284 2 R C -0.741 175.552 176.300 -0.013 0.000 1.032 2 R CA 0.449 56.543 56.100 -0.011 0.000 1.049 2 R CB 0.444 30.737 30.300 -0.011 0.000 0.956 2 R HN 0.313 nan 8.270 nan 0.000 0.422 3 V N 5.506 125.411 119.914 -0.014 0.000 2.495 3 V HA 0.214 4.334 4.120 0.000 0.000 0.298 3 V C 0.312 176.394 176.094 -0.020 0.000 1.031 3 V CA -0.701 61.589 62.300 -0.017 0.000 0.871 3 V CB 1.858 33.671 31.823 -0.016 0.000 0.988 3 V HN 0.862 nan 8.190 nan 0.000 0.432 4 K N 2.381 122.767 120.400 -0.024 0.000 2.417 4 K HA 0.304 4.624 4.320 0.000 0.000 0.196 4 K C 0.297 176.875 176.600 -0.037 0.000 1.023 4 K CA -0.203 56.067 56.287 -0.028 0.000 1.122 4 K CB 0.076 32.559 32.500 -0.029 0.000 0.850 4 K HN 0.553 nan 8.250 nan 0.000 0.521 5 R N 0.046 120.524 120.500 -0.036 0.000 3.418 5 R HA -0.181 4.159 4.340 0.000 0.000 0.274 5 R C 0.643 176.908 176.300 -0.058 0.000 1.108 5 R CA 0.037 56.111 56.100 -0.044 0.000 0.741 5 R CB -2.703 27.569 30.300 -0.047 0.000 1.223 5 R HN 0.584 nan 8.270 nan 0.000 0.434 6 G N -0.427 108.343 108.800 -0.049 0.000 2.578 6 G HA2 -0.396 3.564 3.960 0.000 0.000 0.284 6 G HA3 -0.396 3.564 3.960 0.000 0.000 0.284 6 G C 0.512 175.373 174.900 -0.065 0.000 1.283 6 G CA 0.550 45.619 45.100 -0.052 0.000 0.944 6 G HN 0.871 nan 8.290 nan 0.000 0.558 7 V N -1.616 118.255 119.914 -0.072 0.000 3.249 7 V HA 0.539 4.659 4.120 0.000 0.000 0.338 7 V C 2.023 178.041 176.094 -0.127 0.000 1.363 7 V CA 0.951 63.194 62.300 -0.095 0.000 1.205 7 V CB 0.018 31.793 31.823 -0.080 0.000 1.164 7 V HN 0.805 nan 8.190 nan 0.000 0.458 8 I N 0.513 121.012 120.570 -0.118 0.000 3.001 8 I HA 0.004 4.175 4.170 0.000 0.000 0.268 8 I C 2.300 178.297 176.117 -0.199 0.000 1.267 8 I CA 1.066 62.294 61.300 -0.120 0.000 1.472 8 I CB 0.065 38.017 38.000 -0.080 0.000 1.089 8 I HN 0.438 nan 8.210 nan 0.000 0.468 9 A N 2.595 125.245 122.820 -0.284 0.000 1.822 9 A HA -0.178 4.142 4.320 0.000 0.000 0.214 9 A C 1.905 178.899 177.584 -0.982 0.000 1.245 9 A CA 1.457 53.168 52.037 -0.544 0.000 0.608 9 A CB -0.711 18.026 19.000 -0.438 0.000 0.896 9 A HN 0.580 nan 8.150 nan 0.000 0.457 10 R N -0.132 119.933 120.500 -0.724 0.000 3.385 10 R HA 0.453 4.793 4.340 0.000 0.000 0.236 10 R C 0.702 176.835 176.300 -0.279 0.000 1.663 10 R CA 0.684 56.454 56.100 -0.549 0.000 1.444 10 R CB -0.348 29.779 30.300 -0.289 0.000 1.218 10 R HN 0.335 nan 8.270 nan 0.000 0.575 11 A N 1.546 124.218 122.820 -0.248 0.000 2.074 11 A HA 0.023 4.343 4.320 0.000 0.000 0.200 11 A C 1.939 179.486 177.584 -0.060 0.000 1.335 11 A CA -0.346 51.622 52.037 -0.116 0.000 0.922 11 A CB 0.125 19.065 19.000 -0.100 0.000 0.972 11 A HN 0.456 nan 8.150 nan 0.000 0.475 12 R N -0.592 119.860 120.500 -0.079 0.000 2.276 12 R HA 0.142 4.482 4.340 0.000 0.000 0.196 12 R C 1.162 177.556 176.300 0.157 0.000 0.961 12 R CA 0.963 57.086 56.100 0.039 0.000 1.024 12 R CB -0.637 29.692 30.300 0.049 0.000 0.940 12 R HN 0.682 nan 8.270 nan 0.000 0.480 13 H N 0.716 119.669 119.070 -0.196 0.000 2.436 13 H HA 0.040 4.596 4.556 0.000 0.000 0.294 13 H C 1.648 176.954 175.328 -0.037 0.000 1.048 13 H CA 0.869 56.756 56.048 -0.268 0.000 1.353 13 H CB 0.298 29.590 29.762 -0.784 0.000 1.414 13 H HN 0.099 nan 8.280 nan 0.000 0.536 14 K N 2.030 122.478 120.400 0.081 0.000 2.097 14 K HA -0.098 4.222 4.320 0.000 0.000 0.205 14 K C 1.835 178.472 176.600 0.062 0.000 1.050 14 K CA 1.047 57.362 56.287 0.047 0.000 0.938 14 K CB 0.178 32.681 32.500 0.004 0.000 0.718 14 K HN 0.087 nan 8.250 nan 0.000 0.442 15 K N 0.412 120.858 120.400 0.077 0.000 1.987 15 K HA -0.164 4.156 4.320 0.000 0.000 0.216 15 K C 1.950 178.608 176.600 0.097 0.000 1.051 15 K CA 2.000 58.336 56.287 0.082 0.000 0.942 15 K CB -0.378 32.182 32.500 0.100 0.000 0.722 15 K HN 0.085 nan 8.250 nan 0.000 0.444 16 I N 1.448 122.115 120.570 0.161 0.000 2.127 16 I HA -0.276 3.894 4.170 0.000 0.000 0.241 16 I C 2.401 178.584 176.117 0.111 0.000 1.075 16 I CA 1.675 63.084 61.300 0.182 0.000 1.334 16 I CB -1.427 36.779 38.000 0.343 0.000 1.040 16 I HN 0.195 nan 8.210 nan 0.000 0.405 17 L N 0.472 121.771 121.223 0.128 0.000 2.079 17 L HA -0.205 4.135 4.340 0.000 0.000 0.210 17 L C 2.570 179.438 176.870 -0.003 0.000 1.081 17 L CA 1.343 56.221 54.840 0.062 0.000 0.752 17 L CB -0.708 41.402 42.059 0.085 0.000 0.896 17 L HN 0.240 nan 8.230 nan 0.000 0.433 18 K N 0.157 120.564 120.400 0.012 0.000 2.288 18 K HA -0.106 4.214 4.320 0.000 0.000 0.201 18 K C 1.721 178.308 176.600 -0.022 0.000 1.048 18 K CA 0.992 57.274 56.287 -0.007 0.000 0.956 18 K CB -0.081 32.423 32.500 0.007 0.000 0.746 18 K HN 0.496 nan 8.250 nan 0.000 0.461 19 Q N -0.492 119.300 119.800 -0.014 0.000 2.319 19 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 19 Q C 1.035 176.988 176.000 -0.079 0.000 0.896 19 Q CA 0.085 55.879 55.803 -0.015 0.000 0.942 19 Q CB 0.786 29.538 28.738 0.023 0.000 1.083 19 Q HN 0.207 nan 8.270 nan 0.000 0.510 20 A N 1.058 123.777 122.820 -0.169 0.000 2.469 20 A HA 0.094 4.414 4.320 0.000 0.000 0.245 20 A C 0.550 177.673 177.584 -0.768 0.000 1.221 20 A CA -0.455 51.330 52.037 -0.419 0.000 0.946 20 A CB 0.091 18.948 19.000 -0.238 0.000 1.049 20 A HN 0.225 nan 8.150 nan 0.000 0.529 21 K N -0.972 119.182 120.400 -0.410 0.000 2.229 21 K HA 0.320 4.640 4.320 0.000 0.000 0.250 21 K C 0.988 177.410 176.600 -0.297 0.000 1.016 21 K CA 0.463 56.573 56.287 -0.294 0.000 0.866 21 K CB -0.142 32.286 32.500 -0.119 0.000 1.028 21 K HN 1.003 nan 8.250 nan 0.000 0.514 22 G N -0.558 108.212 108.800 -0.050 0.000 2.162 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 22 G C -0.470 174.634 174.900 0.339 0.000 0.976 22 G CA 0.309 45.485 45.100 0.126 0.000 0.655 22 G HN 0.639 nan 8.290 nan 0.000 0.533 23 Y N -0.368 119.970 120.300 0.063 0.000 2.342 23 Y HA 0.433 4.983 4.550 0.000 0.000 0.338 23 Y C 0.959 176.920 175.900 0.101 0.000 0.965 23 Y CA -1.634 56.518 58.100 0.087 0.000 1.159 23 Y CB 0.844 39.350 38.460 0.076 0.000 1.157 23 Y HN 0.201 nan 8.280 nan 0.000 0.486 24 Y N 3.673 124.076 120.300 0.172 0.000 3.119 24 Y HA -0.029 4.521 4.550 0.000 0.000 0.348 24 Y C 1.039 176.998 175.900 0.098 0.000 1.267 24 Y CA 1.759 59.917 58.100 0.097 0.000 1.578 24 Y CB -0.020 38.471 38.460 0.053 0.000 1.198 24 Y HN 0.910 nan 8.280 nan 0.000 0.615 25 G N 3.490 112.027 108.800 -0.439 0.000 2.682 25 G HA2 -0.206 3.755 3.960 0.000 0.000 0.256 25 G HA3 -0.206 3.755 3.960 0.000 0.000 0.256 25 G C 0.796 175.659 174.900 -0.063 0.000 1.333 25 G CA 0.157 45.071 45.100 -0.310 0.000 0.904 25 G HN 1.744 nan 8.290 nan 0.000 0.569 26 A N -0.760 122.043 122.820 -0.027 0.000 2.234 26 A HA -0.050 4.270 4.320 0.000 0.000 0.216 26 A C 2.405 180.027 177.584 0.064 0.000 1.167 26 A CA 2.134 54.184 52.037 0.020 0.000 0.698 26 A CB -0.351 18.662 19.000 0.022 0.000 0.779 26 A HN 0.623 nan 8.150 nan 0.000 0.475 27 R N 0.362 120.930 120.500 0.114 0.000 2.170 27 R HA -0.135 4.205 4.340 0.000 0.000 0.242 27 R C 2.058 178.486 176.300 0.213 0.000 1.145 27 R CA 1.766 57.978 56.100 0.187 0.000 0.984 27 R CB -0.593 29.874 30.300 0.278 0.000 0.869 27 R HN 0.773 nan 8.270 nan 0.000 0.455 28 S N -1.032 114.744 115.700 0.125 0.000 2.514 28 S HA 0.138 4.608 4.470 0.000 0.000 0.223 28 S C 1.776 176.387 174.600 0.018 0.000 1.046 28 S CA -0.479 57.728 58.200 0.012 0.000 0.914 28 S CB 0.275 63.412 63.200 -0.106 0.000 0.807 28 S HN 0.165 nan 8.310 nan 0.000 0.497 29 R N 0.967 121.487 120.500 0.033 0.000 2.062 29 R HA 0.176 4.516 4.340 0.000 0.000 0.231 29 R C 0.210 176.546 176.300 0.060 0.000 1.136 29 R CA 0.911 57.031 56.100 0.033 0.000 0.948 29 R CB -0.488 29.825 30.300 0.020 0.000 0.845 29 R HN 0.237 nan 8.270 nan 0.000 0.430 30 V N 1.061 121.012 119.914 0.061 0.000 2.546 30 V HA -0.041 4.080 4.120 0.000 0.000 0.284 30 V C 0.516 176.658 176.094 0.080 0.000 1.050 30 V CA -0.218 62.126 62.300 0.072 0.000 0.981 30 V CB 1.333 33.185 31.823 0.048 0.000 0.990 30 V HN 0.179 nan 8.190 nan 0.000 0.474 31 Y N 4.753 125.045 120.300 -0.013 0.000 2.176 31 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 31 Y C 2.385 178.265 175.900 -0.033 0.000 1.122 31 Y CA 1.564 59.626 58.100 -0.064 0.000 1.128 31 Y CB -0.111 38.253 38.460 -0.159 0.000 1.005 31 Y HN 0.593 nan 8.280 nan 0.000 0.509 32 R N -0.334 120.052 120.500 -0.190 0.000 2.179 32 R HA -0.189 4.151 4.340 0.000 0.000 0.238 32 R C 1.244 177.476 176.300 -0.114 0.000 1.119 32 R CA 2.476 58.482 56.100 -0.157 0.000 0.915 32 R CB -1.058 29.226 30.300 -0.027 0.000 0.870 32 R HN 0.233 nan 8.270 nan 0.000 0.432 33 V N -0.413 119.474 119.914 -0.045 0.000 3.226 33 V HA 0.257 4.377 4.120 0.000 0.000 0.385 33 V C 0.438 176.540 176.094 0.013 0.000 1.268 33 V CA 0.639 62.935 62.300 -0.006 0.000 1.443 33 V CB 0.294 32.129 31.823 0.019 0.000 1.290 33 V HN 0.423 nan 8.190 nan 0.000 0.490 34 A N -1.212 121.593 122.820 -0.026 0.000 2.596 34 A HA 0.482 4.802 4.320 0.000 0.000 0.276 34 A C 0.650 178.225 177.584 -0.015 0.000 0.962 34 A CA -0.005 52.039 52.037 0.012 0.000 1.010 34 A CB 0.245 19.266 19.000 0.034 0.000 1.220 34 A HN 0.399 nan 8.150 nan 0.000 0.549 35 F N 0.609 120.400 119.950 -0.266 0.000 2.531 35 F HA 0.093 4.620 4.527 0.000 0.000 0.273 35 F C 2.230 177.927 175.800 -0.173 0.000 0.960 35 F CA 1.339 59.160 58.000 -0.298 0.000 1.207 35 F CB 0.170 38.828 39.000 -0.571 0.000 1.012 35 F HN 0.272 nan 8.300 nan 0.000 0.738 36 Q N 0.262 119.997 119.800 -0.108 0.000 2.500 36 Q HA 0.036 4.376 4.340 0.000 0.000 0.213 36 Q C 1.607 177.528 176.000 -0.131 0.000 0.974 36 Q CA 1.145 56.871 55.803 -0.128 0.000 0.918 36 Q CB -0.340 28.368 28.738 -0.051 0.000 0.980 36 Q HN 0.405 nan 8.270 nan 0.000 0.505 37 A N 1.004 123.767 122.820 -0.095 0.000 1.887 37 A HA 0.045 4.365 4.320 0.000 0.000 0.210 37 A C 2.171 179.714 177.584 -0.068 0.000 1.221 37 A CA 0.544 52.563 52.037 -0.030 0.000 0.635 37 A CB -0.666 18.393 19.000 0.099 0.000 0.881 37 A HN 0.187 nan 8.150 nan 0.000 0.456 38 V N 0.630 120.480 119.914 -0.108 0.000 2.392 38 V HA -0.269 3.851 4.120 0.000 0.000 0.249 38 V C 2.340 178.274 176.094 -0.266 0.000 1.059 38 V CA 2.053 64.263 62.300 -0.150 0.000 1.051 38 V CB -0.560 31.173 31.823 -0.151 0.000 0.658 38 V HN 0.557 nan 8.190 nan 0.000 0.455 39 I N -0.570 119.758 120.570 -0.403 0.000 2.039 39 I HA -0.293 3.877 4.170 0.000 0.000 0.233 39 I C 2.638 178.556 176.117 -0.332 0.000 1.040 39 I CA 1.860 62.936 61.300 -0.374 0.000 1.308 39 I CB -0.610 37.161 38.000 -0.382 0.000 1.035 39 I HN 0.190 nan 8.210 nan 0.000 0.392 40 K N 0.754 120.936 120.400 -0.364 0.000 2.144 40 K HA -0.278 4.042 4.320 0.000 0.000 0.209 40 K C 2.085 178.164 176.600 -0.869 0.000 1.047 40 K CA 1.839 57.764 56.287 -0.603 0.000 0.927 40 K CB -0.632 31.645 32.500 -0.372 0.000 0.716 40 K HN 0.467 nan 8.250 nan 0.000 0.454 41 A N 0.877 123.483 122.820 -0.357 0.000 1.851 41 A HA -0.116 4.204 4.320 0.000 0.000 0.216 41 A C 2.538 180.071 177.584 -0.085 0.000 1.195 41 A CA 2.306 54.287 52.037 -0.093 0.000 0.622 41 A CB -1.258 17.769 19.000 0.044 0.000 0.831 41 A HN 0.413 nan 8.150 nan 0.000 0.444 42 G N -1.056 107.673 108.800 -0.118 0.000 2.418 42 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 42 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 42 G C 1.610 176.483 174.900 -0.045 0.000 1.158 42 G CA 1.455 46.516 45.100 -0.065 0.000 0.771 42 G HN 0.570 nan 8.290 nan 0.000 0.545 43 Q N 0.263 119.959 119.800 -0.173 0.000 2.045 43 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 43 Q C 2.235 178.255 176.000 0.033 0.000 0.991 43 Q CA 1.855 57.582 55.803 -0.126 0.000 0.851 43 Q CB -0.739 27.816 28.738 -0.304 0.000 0.911 43 Q HN 0.713 nan 8.270 nan 0.000 0.418 44 Y N -0.207 120.120 120.300 0.046 0.000 2.128 44 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 44 Y C 2.373 178.295 175.900 0.038 0.000 1.154 44 Y CA 0.431 58.546 58.100 0.024 0.000 1.149 44 Y CB -0.558 37.897 38.460 -0.008 0.000 0.976 44 Y HN 0.311 nan 8.280 nan 0.000 0.505 45 A N 0.117 123.069 122.820 0.221 0.000 1.873 45 A HA -0.321 4.000 4.320 0.000 0.000 0.218 45 A C 2.015 179.691 177.584 0.153 0.000 1.193 45 A CA 2.028 54.160 52.037 0.158 0.000 0.629 45 A CB -1.535 17.545 19.000 0.132 0.000 0.826 45 A HN 0.620 nan 8.150 nan 0.000 0.447 46 Y N 0.460 120.783 120.300 0.039 0.000 2.256 46 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 46 Y C 2.496 178.418 175.900 0.036 0.000 1.155 46 Y CA 2.109 60.225 58.100 0.026 0.000 1.203 46 Y CB -0.331 38.130 38.460 0.002 0.000 0.980 46 Y HN 0.378 nan 8.280 nan 0.000 0.530 47 R N 0.152 120.677 120.500 0.041 0.000 2.070 47 R HA -0.139 4.201 4.340 0.000 0.000 0.227 47 R C 1.636 177.896 176.300 -0.067 0.000 1.147 47 R CA 1.994 58.088 56.100 -0.010 0.000 0.924 47 R CB -0.449 29.927 30.300 0.126 0.000 0.827 47 R HN 0.226 nan 8.270 nan 0.000 0.431 48 D N 0.115 120.513 120.400 -0.002 0.000 2.351 48 D HA -0.133 4.507 4.640 0.000 0.000 0.216 48 D C 1.755 178.039 176.300 -0.028 0.000 0.968 48 D CA 0.660 54.647 54.000 -0.022 0.000 0.899 48 D CB -0.220 40.576 40.800 -0.007 0.000 0.907 48 D HN 0.274 nan 8.370 nan 0.000 0.514 49 R N 0.128 120.602 120.500 -0.044 0.000 2.152 49 R HA -0.056 4.284 4.340 0.000 0.000 0.232 49 R C 1.655 177.928 176.300 -0.045 0.000 1.117 49 R CA 1.027 57.107 56.100 -0.033 0.000 0.981 49 R CB 0.255 30.521 30.300 -0.057 0.000 0.870 49 R HN -0.031 nan 8.270 nan 0.000 0.451 50 R N -0.293 120.151 120.500 -0.093 0.000 2.105 50 R HA 0.075 4.415 4.340 0.000 0.000 0.214 50 R C 2.015 178.281 176.300 -0.058 0.000 1.091 50 R CA 0.836 56.888 56.100 -0.080 0.000 1.007 50 R CB -0.129 30.097 30.300 -0.123 0.000 0.912 50 R HN 0.238 nan 8.270 nan 0.000 0.450 51 Q N 0.332 120.090 119.800 -0.070 0.000 2.389 51 Q HA -0.183 4.157 4.340 0.000 0.000 0.213 51 Q C 1.657 177.608 176.000 -0.081 0.000 0.989 51 Q CA 1.152 56.906 55.803 -0.082 0.000 0.891 51 Q CB -0.231 28.452 28.738 -0.092 0.000 0.923 51 Q HN 0.283 nan 8.270 nan 0.000 0.455 52 R N 1.340 121.830 120.500 -0.016 0.000 2.075 52 R HA -0.103 4.237 4.340 0.000 0.000 0.230 52 R C 1.915 178.287 176.300 0.120 0.000 1.140 52 R CA 1.360 57.505 56.100 0.075 0.000 0.928 52 R CB -0.177 30.232 30.300 0.181 0.000 0.834 52 R HN 0.141 nan 8.270 nan 0.000 0.429 53 K N 0.435 120.890 120.400 0.091 0.000 2.585 53 K HA -0.114 4.206 4.320 0.000 0.000 0.194 53 K C 1.934 178.481 176.600 -0.089 0.000 1.037 53 K CA 0.800 57.105 56.287 0.030 0.000 0.964 53 K CB 0.020 32.549 32.500 0.048 0.000 0.787 53 K HN 0.193 nan 8.250 nan 0.000 0.488 54 R N 0.138 120.567 120.500 -0.118 0.000 2.105 54 R HA 0.005 4.345 4.340 0.000 0.000 0.214 54 R C 1.864 178.010 176.300 -0.256 0.000 1.091 54 R CA 0.787 56.788 56.100 -0.165 0.000 1.007 54 R CB 0.115 30.336 30.300 -0.132 0.000 0.912 54 R HN 0.210 nan 8.270 nan 0.000 0.450 55 Q N -0.769 118.847 119.800 -0.307 0.000 2.402 55 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 55 Q C 1.235 176.879 176.000 -0.594 0.000 0.919 55 Q CA 0.648 56.206 55.803 -0.408 0.000 0.923 55 Q CB 0.377 28.841 28.738 -0.456 0.000 1.048 55 Q HN 0.260 nan 8.270 nan 0.000 0.515 56 F N -0.007 119.624 119.950 -0.530 0.000 2.262 56 F HA 0.048 4.575 4.527 0.000 0.000 0.292 56 F C 2.062 176.898 175.800 -1.606 0.000 1.081 56 F CA 0.341 57.774 58.000 -0.946 0.000 1.355 56 F CB 0.341 38.861 39.000 -0.801 0.000 1.069 56 F HN -0.153 nan 8.300 nan 0.000 0.506 57 R N 0.637 120.515 120.500 -1.038 0.000 2.386 57 R HA -0.036 4.304 4.340 0.000 0.000 0.216 57 R C 0.957 177.048 176.300 -0.348 0.000 1.119 57 R CA 0.410 56.110 56.100 -0.666 0.000 1.158 57 R CB -0.078 30.029 30.300 -0.322 0.000 1.057 57 R HN 0.480 nan 8.270 nan 0.000 0.489 58 Q N -1.082 118.491 119.800 -0.378 0.000 2.619 58 Q HA 0.065 4.406 4.340 0.000 0.000 0.230 58 Q C 1.820 177.688 176.000 -0.220 0.000 0.871 58 Q CA -0.090 55.565 55.803 -0.247 0.000 0.934 58 Q CB 0.063 28.661 28.738 -0.234 0.000 1.183 58 Q HN 0.234 nan 8.270 nan 0.000 0.631 59 L N 0.720 121.773 121.223 -0.283 0.000 1.997 59 L HA -0.244 4.096 4.340 0.000 0.000 0.216 59 L C 1.858 178.754 176.870 0.043 0.000 1.074 59 L CA 1.586 56.341 54.840 -0.141 0.000 0.763 59 L CB -0.211 41.765 42.059 -0.139 0.000 0.890 59 L HN 0.386 nan 8.230 nan 0.000 0.434 60 W N 0.264 121.602 121.300 0.064 0.000 2.311 60 W HA -0.249 4.411 4.660 0.000 0.000 0.326 60 W C 2.530 179.059 176.519 0.017 0.000 1.239 60 W CA 0.963 58.342 57.345 0.056 0.000 1.258 60 W CB -1.534 27.984 29.460 0.096 0.000 1.165 60 W HN 0.181 nan 8.180 nan 0.000 0.466 61 I N 0.920 121.599 120.570 0.182 0.000 2.145 61 I HA -0.367 3.803 4.170 0.000 0.000 0.244 61 I C 2.651 178.675 176.117 -0.155 0.000 1.075 61 I CA 1.967 63.212 61.300 -0.091 0.000 1.332 61 I CB -1.285 36.541 38.000 -0.290 0.000 1.033 61 I HN -0.078 nan 8.210 nan 0.000 0.410 62 A N 1.687 124.446 122.820 -0.102 0.000 1.940 62 A HA -0.290 4.030 4.320 0.000 0.000 0.221 62 A C 2.364 179.925 177.584 -0.038 0.000 1.190 62 A CA 2.755 54.746 52.037 -0.076 0.000 0.647 62 A CB -0.734 18.221 19.000 -0.075 0.000 0.821 62 A HN 0.662 nan 8.150 nan 0.000 0.457 63 R N -1.148 119.349 120.500 -0.004 0.000 2.225 63 R HA 0.313 4.653 4.340 0.000 0.000 0.194 63 R C 1.794 178.023 176.300 -0.119 0.000 0.957 63 R CA 0.774 56.841 56.100 -0.054 0.000 1.042 63 R CB -0.530 29.745 30.300 -0.042 0.000 1.004 63 R HN 0.412 nan 8.270 nan 0.000 0.509 64 I N 2.548 123.107 120.570 -0.017 0.000 2.264 64 I HA -0.276 3.894 4.170 0.000 0.000 0.248 64 I C 2.229 178.383 176.117 0.063 0.000 1.111 64 I CA 1.505 62.817 61.300 0.019 0.000 1.382 64 I CB -0.564 37.685 38.000 0.415 0.000 1.060 64 I HN 0.287 nan 8.210 nan 0.000 0.418 65 N N 1.598 120.388 118.700 0.150 0.000 2.039 65 N HA -0.163 4.577 4.740 0.000 0.000 0.193 65 N C 1.923 177.449 175.510 0.027 0.000 1.044 65 N CA 2.119 55.264 53.050 0.159 0.000 0.847 65 N CB -0.353 38.189 38.487 0.091 0.000 1.030 65 N HN 0.288 nan 8.380 nan 0.000 0.422 66 A N 0.535 123.336 122.820 -0.032 0.000 1.927 66 A HA -0.106 4.214 4.320 0.000 0.000 0.220 66 A C 2.383 179.912 177.584 -0.090 0.000 1.185 66 A CA 2.508 54.510 52.037 -0.059 0.000 0.639 66 A CB -1.372 17.584 19.000 -0.074 0.000 0.820 66 A HN 0.542 nan 8.150 nan 0.000 0.451 67 A N -0.231 122.477 122.820 -0.187 0.000 1.828 67 A HA 0.152 4.472 4.320 0.000 0.000 0.215 67 A C 2.586 180.132 177.584 -0.064 0.000 1.203 67 A CA 2.459 54.343 52.037 -0.255 0.000 0.614 67 A CB -1.381 17.145 19.000 -0.789 0.000 0.844 67 A HN 1.280 nan 8.150 nan 0.000 0.445 68 A N -0.747 122.060 122.820 -0.022 0.000 1.986 68 A HA -0.224 4.096 4.320 0.000 0.000 0.220 68 A C 2.168 179.748 177.584 -0.006 0.000 1.171 68 A CA 2.406 54.433 52.037 -0.017 0.000 0.640 68 A CB -0.498 18.398 19.000 -0.174 0.000 0.811 68 A HN 0.480 nan 8.150 nan 0.000 0.451 69 R N -0.071 120.428 120.500 -0.002 0.000 2.080 69 R HA -0.160 4.180 4.340 0.000 0.000 0.236 69 R C 2.340 178.644 176.300 0.006 0.000 1.137 69 R CA 2.295 58.402 56.100 0.010 0.000 0.943 69 R CB -0.718 29.589 30.300 0.011 0.000 0.846 69 R HN 0.715 nan 8.270 nan 0.000 0.431 70 Q N -0.148 119.651 119.800 -0.002 0.000 2.112 70 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 70 Q C 1.229 177.233 176.000 0.008 0.000 0.987 70 Q CA 1.547 57.349 55.803 -0.001 0.000 0.858 70 Q CB -0.241 28.491 28.738 -0.010 0.000 0.905 70 Q HN 0.370 nan 8.270 nan 0.000 0.420 71 N N -0.183 118.526 118.700 0.015 0.000 2.075 71 N HA -0.028 4.712 4.740 0.000 0.000 0.192 71 N C 1.057 176.575 175.510 0.014 0.000 1.081 71 N CA 1.236 54.298 53.050 0.019 0.000 0.985 71 N CB -0.876 37.628 38.487 0.029 0.000 1.154 71 N HN 0.226 nan 8.380 nan 0.000 0.484 72 G N 0.813 109.621 108.800 0.013 0.000 3.387 72 G HA2 0.357 4.317 3.960 0.000 0.000 0.195 72 G HA3 0.357 4.317 3.960 0.000 0.000 0.195 72 G C 0.649 175.562 174.900 0.022 0.000 1.853 72 G CA 0.049 45.160 45.100 0.017 0.000 0.879 72 G HN 0.529 nan 8.290 nan 0.000 0.651 73 I N 0.279 120.868 120.570 0.032 0.000 3.515 73 I HA 0.186 4.356 4.170 0.000 0.000 0.276 73 I C 0.832 176.980 176.117 0.052 0.000 1.311 73 I CA 0.084 61.411 61.300 0.046 0.000 1.319 73 I CB 0.052 38.089 38.000 0.061 0.000 1.346 73 I HN 0.439 nan 8.210 nan 0.000 0.617 74 S N 1.615 117.357 115.700 0.071 0.000 2.681 74 S HA 0.154 4.624 4.470 0.000 0.000 0.270 74 S C 0.701 175.380 174.600 0.131 0.000 1.209 74 S CA -0.275 57.984 58.200 0.099 0.000 0.988 74 S CB 0.895 64.154 63.200 0.099 0.000 1.006 74 S HN 0.786 nan 8.310 nan 0.000 0.558 75 Y N 1.616 121.979 120.300 0.105 0.000 2.089 75 Y HA -0.118 4.432 4.550 0.000 0.000 0.282 75 Y C 2.681 178.690 175.900 0.183 0.000 1.139 75 Y CA 2.475 60.670 58.100 0.158 0.000 1.123 75 Y CB -1.131 37.400 38.460 0.120 0.000 0.980 75 Y HN 0.772 nan 8.280 nan 0.000 0.493 76 S N 0.658 116.481 115.700 0.205 0.000 2.401 76 S HA -0.355 4.115 4.470 0.000 0.000 0.236 76 S C 1.893 176.496 174.600 0.005 0.000 1.058 76 S CA 2.238 60.506 58.200 0.112 0.000 1.151 76 S CB -0.570 62.704 63.200 0.124 0.000 1.049 76 S HN 0.462 nan 8.310 nan 0.000 0.432 77 K N 0.151 120.572 120.400 0.034 0.000 2.057 77 K HA -0.073 4.247 4.320 0.000 0.000 0.207 77 K C 1.859 178.473 176.600 0.023 0.000 1.049 77 K CA 1.299 57.600 56.287 0.025 0.000 0.931 77 K CB -0.416 32.112 32.500 0.047 0.000 0.714 77 K HN 0.361 nan 8.250 nan 0.000 0.440 78 F N 1.754 121.621 119.950 -0.139 0.000 2.025 78 F HA -0.372 4.155 4.527 0.000 0.000 0.297 78 F C 2.324 178.003 175.800 -0.202 0.000 1.171 78 F CA 1.634 59.529 58.000 -0.174 0.000 1.204 78 F CB -0.384 38.498 39.000 -0.197 0.000 0.948 78 F HN -0.069 nan 8.300 nan 0.000 0.512 79 I N 1.301 121.613 120.570 -0.429 0.000 2.248 79 I HA -0.350 3.821 4.170 0.000 0.000 0.248 79 I C 1.467 177.376 176.117 -0.347 0.000 1.107 79 I CA 1.704 62.701 61.300 -0.504 0.000 1.373 79 I CB -0.766 36.987 38.000 -0.412 0.000 1.055 79 I HN 0.309 nan 8.210 nan 0.000 0.418 80 N N -0.139 118.426 118.700 -0.225 0.000 3.254 80 N HA 0.080 4.820 4.740 0.000 0.000 0.308 80 N C 0.626 176.037 175.510 -0.165 0.000 1.281 80 N CA 0.727 53.688 53.050 -0.148 0.000 1.212 80 N CB -0.177 38.264 38.487 -0.078 0.000 1.478 80 N HN 0.582 nan 8.380 nan 0.000 0.548 81 G N 0.804 109.457 108.800 -0.245 0.000 4.167 81 G HA2 -0.048 3.912 3.960 0.000 0.000 0.201 81 G HA3 -0.048 3.912 3.960 0.000 0.000 0.201 81 G C 1.081 175.802 174.900 -0.299 0.000 1.186 81 G CA -0.181 44.773 45.100 -0.244 0.000 0.979 81 G HN 0.288 nan 8.290 nan 0.000 0.460 82 L N 0.899 121.853 121.223 -0.449 0.000 2.187 82 L HA 0.005 4.345 4.340 0.000 0.000 0.213 82 L C 2.757 179.502 176.870 -0.208 0.000 1.100 82 L CA 1.353 55.986 54.840 -0.345 0.000 0.765 82 L CB -0.292 41.516 42.059 -0.419 0.000 0.904 82 L HN 0.180 nan 8.230 nan 0.000 0.437 83 K N 0.432 120.720 120.400 -0.188 0.000 1.995 83 K HA -0.094 4.226 4.320 0.000 0.000 0.207 83 K C 2.029 178.569 176.600 -0.100 0.000 1.041 83 K CA 1.049 57.265 56.287 -0.119 0.000 0.942 83 K CB -0.037 32.405 32.500 -0.096 0.000 0.731 83 K HN 0.137 nan 8.250 nan 0.000 0.439 84 K N 0.478 120.815 120.400 -0.104 0.000 2.442 84 K HA -0.039 4.281 4.320 0.000 0.000 0.198 84 K C 1.811 178.365 176.600 -0.078 0.000 1.042 84 K CA 0.737 56.977 56.287 -0.079 0.000 0.958 84 K CB 0.120 32.576 32.500 -0.073 0.000 0.766 84 K HN 0.153 nan 8.250 nan 0.000 0.474 85 A N 0.782 123.544 122.820 -0.097 0.000 1.943 85 A HA 0.067 4.387 4.320 0.000 0.000 0.213 85 A C 0.327 177.869 177.584 -0.071 0.000 1.181 85 A CA 0.284 52.269 52.037 -0.087 0.000 0.653 85 A CB 0.150 19.087 19.000 -0.105 0.000 0.833 85 A HN 0.152 nan 8.150 nan 0.000 0.451 86 S N -2.437 113.220 115.700 -0.072 0.000 3.377 86 S HA -0.119 4.351 4.470 0.000 0.000 0.846 86 S C 0.020 174.588 174.600 -0.053 0.000 1.142 86 S CA -0.156 58.010 58.200 -0.056 0.000 1.051 86 S CB -1.170 62.004 63.200 -0.042 0.000 0.704 86 S HN 1.500 nan 8.310 nan 0.000 0.286 87 V N 1.788 121.675 119.914 -0.044 0.000 4.843 87 V HA -0.086 4.035 4.120 0.000 0.000 0.220 87 V C 0.939 177.006 176.094 -0.045 0.000 0.965 87 V CA 2.138 64.414 62.300 -0.040 0.000 0.875 87 V CB -1.334 30.471 31.823 -0.031 0.000 0.537 87 V HN 1.073 nan 8.190 nan 0.000 0.371 88 E N 2.564 122.731 120.200 -0.055 0.000 2.628 88 E HA 0.035 4.385 4.350 0.000 0.000 0.094 88 E C 0.606 177.154 176.600 -0.085 0.000 0.809 88 E CA -0.069 56.292 56.400 -0.065 0.000 1.527 88 E CB -0.546 29.110 29.700 -0.074 0.000 0.928 88 E HN 0.341 nan 8.360 nan 0.000 0.356 89 I N 1.027 121.552 120.570 -0.075 0.000 2.202 89 I HA -0.047 4.123 4.170 0.000 0.000 0.242 89 I C 0.536 176.608 176.117 -0.075 0.000 1.091 89 I CA 1.561 62.812 61.300 -0.083 0.000 1.368 89 I CB -0.710 37.258 38.000 -0.054 0.000 1.058 89 I HN 0.258 nan 8.210 nan 0.000 0.410 90 D N 0.283 120.651 120.400 -0.054 0.000 3.103 90 D HA -0.163 4.477 4.640 0.000 0.000 0.211 90 D C 0.411 176.682 176.300 -0.048 0.000 1.100 90 D CA 0.640 54.614 54.000 -0.045 0.000 0.961 90 D CB -0.889 39.893 40.800 -0.031 0.000 1.093 90 D HN 0.444 nan 8.370 nan 0.000 0.427 91 R N -1.256 119.215 120.500 -0.049 0.000 3.541 91 R HA -0.279 4.061 4.340 0.000 0.000 0.594 91 R C 1.095 177.363 176.300 -0.053 0.000 0.241 91 R CA 1.400 57.462 56.100 -0.065 0.000 1.834 91 R CB -0.855 29.360 30.300 -0.141 0.000 0.914 91 R HN 0.222 nan 8.270 nan 0.000 0.604 92 K N -0.690 119.639 120.400 -0.117 0.000 2.344 92 K HA 0.080 4.400 4.320 0.000 0.000 0.200 92 K C 2.004 178.446 176.600 -0.263 0.000 1.132 92 K CA 0.648 56.944 56.287 0.016 0.000 0.935 92 K CB 0.017 32.699 32.500 0.303 0.000 1.089 92 K HN 0.401 nan 8.250 nan 0.000 0.496 93 I N 1.516 121.478 120.570 -1.014 0.000 2.208 93 I HA -0.199 3.971 4.170 0.000 0.000 0.245 93 I C 1.289 177.077 176.117 -0.549 0.000 1.097 93 I CA 1.769 62.221 61.300 -1.413 0.000 1.363 93 I CB 0.126 37.111 38.000 -1.691 0.000 1.051 93 I HN 0.063 nan 8.210 nan 0.000 0.413 94 L N -0.156 120.862 121.223 -0.342 0.000 2.728 94 L HA 0.329 4.669 4.340 0.000 0.000 0.238 94 L C 2.170 179.016 176.870 -0.040 0.000 1.143 94 L CA 0.446 55.189 54.840 -0.162 0.000 0.937 94 L CB -0.301 41.682 42.059 -0.127 0.000 1.225 94 L HN 0.243 nan 8.230 nan 0.000 0.507 95 A N -0.249 122.576 122.820 0.008 0.000 1.898 95 A HA -0.185 4.135 4.320 0.000 0.000 0.216 95 A C 0.902 178.695 177.584 0.348 0.000 1.181 95 A CA 0.867 53.029 52.037 0.208 0.000 0.620 95 A CB -0.325 18.885 19.000 0.349 0.000 0.819 95 A HN 0.390 nan 8.150 nan 0.000 0.442 96 D N -0.292 120.202 120.400 0.158 0.000 2.343 96 D HA 0.369 5.010 4.640 0.000 0.000 0.255 96 D C 0.413 176.727 176.300 0.023 0.000 1.187 96 D CA 0.159 54.190 54.000 0.051 0.000 0.875 96 D CB 0.220 40.976 40.800 -0.073 0.000 1.136 96 D HN 0.419 nan 8.370 nan 0.000 0.469 97 I N 0.766 121.382 120.570 0.077 0.000 4.051 97 I HA 0.386 4.556 4.170 0.000 0.000 0.333 97 I C 0.675 176.807 176.117 0.026 0.000 1.399 97 I CA -0.594 60.732 61.300 0.042 0.000 1.087 97 I CB 0.483 38.554 38.000 0.118 0.000 1.625 97 I HN 0.295 nan 8.210 nan 0.000 0.617 98 A N 1.259 124.041 122.820 -0.064 0.000 2.238 98 A HA 0.250 4.570 4.320 0.000 0.000 0.210 98 A C 2.099 179.583 177.584 -0.166 0.000 1.179 98 A CA 1.002 52.992 52.037 -0.079 0.000 0.827 98 A CB -0.302 18.500 19.000 -0.330 0.000 0.856 98 A HN 0.408 nan 8.150 nan 0.000 0.488 99 V N -3.539 116.175 119.914 -0.333 0.000 2.343 99 V HA -0.139 3.981 4.120 0.000 0.000 0.247 99 V C 1.793 177.654 176.094 -0.389 0.000 1.051 99 V CA 1.790 63.782 62.300 -0.514 0.000 1.036 99 V CB -1.201 30.069 31.823 -0.923 0.000 0.654 99 V HN 0.498 nan 8.190 nan 0.000 0.451 100 F N 0.032 119.988 119.950 0.010 0.000 2.688 100 F HA 0.525 5.052 4.527 0.000 0.000 0.310 100 F C 0.353 176.164 175.800 0.019 0.000 1.098 100 F CA -0.165 57.842 58.000 0.012 0.000 1.228 100 F CB 0.870 39.877 39.000 0.011 0.000 1.042 100 F HN 0.185 nan 8.300 nan 0.000 0.557 101 D N 0.389 120.870 120.400 0.136 0.000 2.266 101 D HA 0.062 4.702 4.640 0.000 0.000 0.218 101 D C 0.485 176.838 176.300 0.088 0.000 1.311 101 D CA -0.082 53.983 54.000 0.109 0.000 0.918 101 D CB 0.936 41.806 40.800 0.117 0.000 1.530 101 D HN -0.184 nan 8.370 nan 0.000 0.514 102 K N 1.486 121.930 120.400 0.072 0.000 2.097 102 K HA -0.024 4.296 4.320 0.000 0.000 0.206 102 K C 1.567 178.243 176.600 0.127 0.000 1.049 102 K CA 1.693 58.032 56.287 0.086 0.000 0.933 102 K CB -0.098 32.429 32.500 0.046 0.000 0.717 102 K HN 0.318 nan 8.250 nan 0.000 0.442 103 V N 0.512 120.480 119.914 0.089 0.000 2.809 103 V HA -0.088 4.032 4.120 0.000 0.000 0.256 103 V C 2.241 178.375 176.094 0.066 0.000 1.080 103 V CA 1.428 63.770 62.300 0.070 0.000 1.102 103 V CB -0.826 31.026 31.823 0.048 0.000 0.705 103 V HN 0.378 nan 8.190 nan 0.000 0.475 104 A N 0.164 123.036 122.820 0.085 0.000 1.877 104 A HA -0.226 4.094 4.320 0.000 0.000 0.216 104 A C 2.120 179.757 177.584 0.087 0.000 1.186 104 A CA 1.996 54.081 52.037 0.080 0.000 0.620 104 A CB -0.684 18.372 19.000 0.093 0.000 0.822 104 A HN 0.523 nan 8.150 nan 0.000 0.443 105 F N 1.058 121.013 119.950 0.008 0.000 2.146 105 F HA -0.127 4.400 4.527 0.000 0.000 0.298 105 F C 2.436 178.244 175.800 0.014 0.000 1.096 105 F CA 2.087 60.091 58.000 0.007 0.000 1.275 105 F CB -0.306 38.672 39.000 -0.036 0.000 1.008 105 F HN 0.196 nan 8.300 nan 0.000 0.480 106 T N 0.425 114.983 114.554 0.007 0.000 2.929 106 T HA -0.146 4.204 4.350 0.000 0.000 0.271 106 T C 2.035 176.693 174.700 -0.070 0.000 1.085 106 T CA 0.970 63.055 62.100 -0.026 0.000 1.125 106 T CB -0.539 68.356 68.868 0.046 0.000 0.874 106 T HN 0.391 nan 8.240 nan 0.000 0.494 107 A N 1.359 124.140 122.820 -0.065 0.000 1.897 107 A HA 0.114 4.434 4.320 0.000 0.000 0.215 107 A C 2.234 179.774 177.584 -0.073 0.000 1.181 107 A CA 0.815 52.821 52.037 -0.052 0.000 0.620 107 A CB -0.669 18.313 19.000 -0.030 0.000 0.821 107 A HN 0.471 nan 8.150 nan 0.000 0.443 108 L N -0.204 120.946 121.223 -0.122 0.000 2.043 108 L HA -0.217 4.123 4.340 0.000 0.000 0.212 108 L C 2.511 179.364 176.870 -0.028 0.000 1.075 108 L CA 1.344 56.120 54.840 -0.106 0.000 0.752 108 L CB -0.941 41.032 42.059 -0.142 0.000 0.891 108 L HN 0.242 nan 8.230 nan 0.000 0.432 109 V N 0.777 120.633 119.914 -0.097 0.000 2.233 109 V HA -0.305 3.815 4.120 0.000 0.000 0.247 109 V C 2.610 178.718 176.094 0.024 0.000 1.050 109 V CA 2.345 64.640 62.300 -0.009 0.000 1.010 109 V CB -0.862 30.879 31.823 -0.137 0.000 0.637 109 V HN 0.666 nan 8.190 nan 0.000 0.444 110 E N 1.045 121.237 120.200 -0.013 0.000 2.077 110 E HA -0.325 4.025 4.350 0.000 0.000 0.193 110 E C 2.100 178.695 176.600 -0.008 0.000 0.989 110 E CA 1.665 58.062 56.400 -0.006 0.000 0.800 110 E CB -0.417 29.277 29.700 -0.010 0.000 0.746 110 E HN 0.433 nan 8.360 nan 0.000 0.452 111 K N 0.999 121.387 120.400 -0.020 0.000 2.360 111 K HA -0.066 4.254 4.320 0.000 0.000 0.201 111 K C 1.554 178.132 176.600 -0.036 0.000 1.046 111 K CA 1.301 57.569 56.287 -0.030 0.000 0.940 111 K CB -0.116 32.358 32.500 -0.043 0.000 0.748 111 K HN 0.306 nan 8.250 nan 0.000 0.465 112 A N -0.804 122.003 122.820 -0.023 0.000 2.026 112 A HA 0.144 4.464 4.320 0.000 0.000 0.201 112 A C 1.781 179.359 177.584 -0.011 0.000 1.318 112 A CA 0.378 52.389 52.037 -0.044 0.000 0.857 112 A CB -0.237 18.721 19.000 -0.070 0.000 0.939 112 A HN 0.173 nan 8.150 nan 0.000 0.476 113 K N 1.004 121.416 120.400 0.020 0.000 2.211 113 K HA -0.019 4.301 4.320 0.000 0.000 0.204 113 K C 1.567 178.167 176.600 0.001 0.000 1.047 113 K CA 1.765 58.062 56.287 0.018 0.000 0.935 113 K CB -0.385 32.128 32.500 0.021 0.000 0.728 113 K HN 0.377 nan 8.250 nan 0.000 0.452 114 A N -0.784 122.031 122.820 -0.009 0.000 2.147 114 A HA 0.341 4.661 4.320 0.000 0.000 0.211 114 A C 2.072 179.644 177.584 -0.020 0.000 1.160 114 A CA 0.839 52.868 52.037 -0.013 0.000 0.781 114 A CB -0.251 18.741 19.000 -0.013 0.000 0.842 114 A HN 0.320 nan 8.150 nan 0.000 0.475 115 A N -0.409 122.393 122.820 -0.030 0.000 1.930 115 A HA 0.136 4.456 4.320 0.000 0.000 0.215 115 A C 1.966 179.528 177.584 -0.035 0.000 1.176 115 A CA 1.330 53.343 52.037 -0.039 0.000 0.632 115 A CB -0.458 18.506 19.000 -0.061 0.000 0.819 115 A HN 0.466 nan 8.150 nan 0.000 0.445 116 L N -0.230 120.974 121.223 -0.032 0.000 2.046 116 L HA 0.100 4.440 4.340 0.000 0.000 0.208 116 L C 1.702 178.563 176.870 -0.014 0.000 1.077 116 L CA 1.400 56.226 54.840 -0.023 0.000 0.747 116 L CB -0.691 41.360 42.059 -0.013 0.000 0.896 116 L HN 0.384 nan 8.230 nan 0.000 0.432 117 A N 0.000 122.813 122.820 -0.011 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486