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 3gpw_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.314 176.300 0.023 0.000 1.140 4 M CA 0.000 55.312 55.300 0.020 0.000 0.988 4 M CB 0.000 32.609 32.600 0.015 0.000 1.302 5 T N 2.800 117.369 114.554 0.025 0.000 0.557 5 T HA -0.135 4.215 4.350 -0.000 0.000 0.772 5 T C -0.832 173.896 174.700 0.047 0.000 0.992 5 T CA 1.084 63.200 62.100 0.028 0.000 4.067 5 T CB -0.903 67.974 68.868 0.016 0.000 2.297 5 T HN 0.714 nan 8.240 nan 0.000 0.397 6 D N 2.640 123.077 120.400 0.062 0.000 2.479 6 D HA -0.009 4.631 4.640 -0.000 0.000 0.257 6 D C 1.209 177.565 176.300 0.093 0.000 1.230 6 D CA 0.202 54.269 54.000 0.112 0.000 0.912 6 D CB 0.448 41.303 40.800 0.092 0.000 1.130 6 D HN 0.493 nan 8.370 nan 0.000 0.515 7 R N 3.449 123.997 120.500 0.081 0.000 2.427 7 R HA 0.030 4.370 4.340 -0.000 0.000 0.262 7 R C -0.065 176.168 176.300 -0.111 0.000 0.943 7 R CA -0.245 55.832 56.100 -0.040 0.000 1.081 7 R CB 0.299 30.534 30.300 -0.108 0.000 1.166 7 R HN 0.455 nan 8.270 nan 0.000 0.534 8 Y N 2.003 122.298 120.300 -0.008 0.000 2.736 8 Y HA 0.079 4.629 4.550 -0.000 0.000 0.339 8 Y C 0.526 176.420 175.900 -0.010 0.000 1.301 8 Y CA -0.521 57.574 58.100 -0.009 0.000 1.676 8 Y CB 0.307 38.759 38.460 -0.013 0.000 1.725 8 Y HN -0.023 nan 8.280 nan 0.000 0.466 9 S N 0.635 116.377 115.700 0.069 0.000 2.541 9 S HA 0.846 5.316 4.470 -0.000 0.000 0.283 9 S C 0.153 174.777 174.600 0.041 0.000 1.196 9 S CA -0.217 58.012 58.200 0.049 0.000 1.062 9 S CB 1.846 65.059 63.200 0.022 0.000 1.009 9 S HN 0.640 nan 8.310 nan 0.000 0.502 10 I N 0.250 120.649 120.570 -0.285 0.000 1.291 10 I HA -0.063 4.107 4.170 -0.000 0.000 0.292 10 I C -0.899 174.840 176.117 -0.630 0.000 1.137 10 I CA -0.294 60.698 61.300 -0.514 0.000 2.992 10 I CB -0.776 36.764 38.000 -0.767 0.000 1.839 10 I HN 0.685 nan 8.210 nan 0.000 0.540 11 S N 0.778 116.494 115.700 0.027 0.000 2.537 11 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 11 S C -0.308 174.297 174.600 0.009 0.000 1.142 11 S CA -0.623 57.581 58.200 0.007 0.000 0.870 11 S CB 2.412 65.603 63.200 -0.015 0.000 1.112 11 S HN 0.368 nan 8.310 nan 0.000 0.466 12 L N 1.014 122.230 121.223 -0.011 0.000 2.693 12 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 12 L C 0.838 177.679 176.870 -0.048 0.000 1.127 12 L CA 0.330 55.164 54.840 -0.011 0.000 0.914 12 L CB 0.288 42.336 42.059 -0.019 0.000 1.193 12 L HN 0.588 nan 8.230 nan 0.000 0.502 13 T N -1.521 112.984 114.554 -0.082 0.000 2.061 13 T HA 0.420 4.770 4.350 -0.000 0.000 0.190 13 T C 0.463 175.048 174.700 -0.192 0.000 0.781 13 T CA 0.504 62.518 62.100 -0.143 0.000 1.192 13 T CB 0.744 69.518 68.868 -0.158 0.000 2.891 13 T HN 0.366 nan 8.240 nan 0.000 0.450 14 S N 0.208 116.108 115.700 0.334 0.000 3.245 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.631 14 S C -0.841 173.876 174.600 0.194 0.000 2.821 14 S CA 0.143 58.466 58.200 0.205 0.000 3.266 14 S CB -1.579 61.769 63.200 0.247 0.000 0.314 14 S HN 0.572 nan 8.310 nan 0.000 1.621 15 F N 1.248 121.191 119.950 -0.011 0.000 2.588 15 F HA 0.630 5.157 4.527 -0.000 0.000 0.314 15 F C 0.529 176.324 175.800 -0.008 0.000 1.134 15 F CA 0.026 58.019 58.000 -0.012 0.000 0.961 15 F CB 2.328 41.325 39.000 -0.005 0.000 1.239 15 F HN 0.955 nan 8.300 nan 0.000 0.448 16 S N 1.643 117.442 115.700 0.166 0.000 2.693 16 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 16 S C -2.167 172.498 174.600 0.108 0.000 1.192 16 S CA -1.238 57.023 58.200 0.101 0.000 0.994 16 S CB 1.592 64.829 63.200 0.062 0.000 1.012 16 S HN 0.383 nan 8.310 nan 0.000 0.550 17 P HA -0.112 nan 4.420 nan 0.000 0.218 17 P C 1.558 178.887 177.300 0.047 0.000 1.146 17 P CA 1.519 64.651 63.100 0.053 0.000 0.813 17 P CB -0.139 31.585 31.700 0.041 0.000 0.778 18 S N -2.484 113.250 115.700 0.055 0.000 2.489 18 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 18 S C 1.824 176.460 174.600 0.059 0.000 0.995 18 S CA 0.988 59.217 58.200 0.049 0.000 0.934 18 S CB -0.930 62.300 63.200 0.049 0.000 0.771 18 S HN 0.306 nan 8.310 nan 0.000 0.522 19 G N 1.580 110.437 108.800 0.095 0.000 3.079 19 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.214 19 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.214 19 G C 1.027 176.055 174.900 0.213 0.000 1.335 19 G CA 0.588 45.770 45.100 0.136 0.000 0.822 19 G HN 1.417 nan 8.290 nan 0.000 0.545 20 T N 0.847 115.355 114.554 -0.077 0.000 3.391 20 T HA -0.164 4.186 4.350 -0.000 0.000 0.273 20 T C 1.529 176.185 174.700 -0.072 0.000 1.251 20 T CA 2.207 64.275 62.100 -0.054 0.000 1.794 20 T CB -0.929 67.921 68.868 -0.031 0.000 0.724 20 T HN 1.046 nan 8.240 nan 0.000 0.626 21 K N 0.228 120.655 120.400 0.045 0.000 3.074 21 K HA -0.371 3.949 4.320 -0.000 0.000 0.194 21 K C 2.381 179.004 176.600 0.038 0.000 0.817 21 K CA 2.234 58.543 56.287 0.036 0.000 0.879 21 K CB -1.912 30.605 32.500 0.029 0.000 1.612 21 K HN 0.594 nan 8.250 nan 0.000 0.587 22 G N 0.864 109.466 108.800 -0.330 0.000 2.869 22 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.240 22 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.240 22 G C 1.244 175.558 174.900 -0.976 0.000 1.143 22 G CA 1.781 46.474 45.100 -0.677 0.000 0.749 22 G HN 0.388 nan 8.290 nan 0.000 0.646 23 Q N -0.164 119.316 119.800 -0.534 0.000 2.181 23 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 23 Q C 2.815 178.704 176.000 -0.185 0.000 0.980 23 Q CA 0.869 56.493 55.803 -0.297 0.000 0.862 23 Q CB -0.289 28.366 28.738 -0.139 0.000 0.905 23 Q HN 0.562 nan 8.270 nan 0.000 0.429 24 I N 1.092 121.550 120.570 -0.186 0.000 2.202 24 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 24 I C 1.650 177.741 176.117 -0.043 0.000 1.091 24 I CA 1.132 62.387 61.300 -0.075 0.000 1.368 24 I CB -1.144 36.820 38.000 -0.060 0.000 1.058 24 I HN 0.120 nan 8.210 nan 0.000 0.410 25 D N 0.494 120.821 120.400 -0.122 0.000 2.092 25 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 25 D C 2.240 178.629 176.300 0.148 0.000 0.994 25 D CA 1.476 55.465 54.000 -0.017 0.000 0.828 25 D CB -0.409 40.349 40.800 -0.071 0.000 0.963 25 D HN 0.261 nan 8.370 nan 0.000 0.450 26 Y N 1.162 121.475 120.300 0.023 0.000 2.181 26 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 26 Y C 2.529 178.447 175.900 0.030 0.000 1.146 26 Y CA 0.222 58.335 58.100 0.021 0.000 1.164 26 Y CB -1.367 37.100 38.460 0.011 0.000 0.982 26 Y HN -0.082 nan 8.280 nan 0.000 0.515 27 A N 0.314 123.240 122.820 0.177 0.000 1.908 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 27 A C 2.427 180.086 177.584 0.126 0.000 1.181 27 A CA 1.643 53.758 52.037 0.129 0.000 0.627 27 A CB -1.209 17.849 19.000 0.098 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.445 28 L N -0.826 120.469 121.223 0.119 0.000 2.083 28 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 28 L C 2.779 179.711 176.870 0.104 0.000 1.083 28 L CA 1.766 56.673 54.840 0.112 0.000 0.752 28 L CB -0.635 41.486 42.059 0.105 0.000 0.899 28 L HN 0.364 nan 8.230 nan 0.000 0.433 29 T N -0.475 114.149 114.554 0.117 0.000 2.788 29 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 29 T C 1.926 176.670 174.700 0.073 0.000 1.044 29 T CA 1.235 63.390 62.100 0.092 0.000 1.139 29 T CB -0.148 68.779 68.868 0.100 0.000 0.867 29 T HN 0.470 nan 8.240 nan 0.000 0.454 30 A N 0.902 123.774 122.820 0.086 0.000 1.930 30 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 30 A C 2.530 180.159 177.584 0.074 0.000 1.175 30 A CA 1.185 53.267 52.037 0.075 0.000 0.627 30 A CB -0.826 18.227 19.000 0.089 0.000 0.815 30 A HN 0.378 nan 8.150 nan 0.000 0.443 31 V N 0.426 120.391 119.914 0.086 0.000 2.343 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 31 V C 2.464 178.583 176.094 0.043 0.000 1.051 31 V CA 2.041 64.388 62.300 0.078 0.000 1.036 31 V CB -0.655 31.224 31.823 0.094 0.000 0.654 31 V HN 0.419 nan 8.190 nan 0.000 0.451 32 K N 0.182 120.608 120.400 0.043 0.000 2.103 32 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 32 K C 2.162 178.767 176.600 0.009 0.000 1.048 32 K CA 1.244 57.545 56.287 0.023 0.000 0.930 32 K CB -0.269 32.249 32.500 0.030 0.000 0.716 32 K HN 0.533 nan 8.250 nan 0.000 0.444 33 Q N -0.275 119.534 119.800 0.015 0.000 2.435 33 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 33 Q C 1.085 177.083 176.000 -0.004 0.000 0.956 33 Q CA 0.329 56.136 55.803 0.006 0.000 0.917 33 Q CB -0.311 28.436 28.738 0.014 0.000 0.997 33 Q HN 0.163 nan 8.270 nan 0.000 0.497 34 G N 0.882 109.678 108.800 -0.007 0.000 2.569 34 G HA2 0.306 4.266 3.960 -0.000 0.000 0.249 34 G HA3 0.306 4.266 3.960 -0.000 0.000 0.249 34 G C -0.005 174.850 174.900 -0.076 0.000 1.216 34 G CA -0.559 44.519 45.100 -0.037 0.000 0.845 34 G HN 0.019 nan 8.290 nan 0.000 0.568 35 V N 1.006 120.856 119.914 -0.107 0.000 2.788 35 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 35 V C 1.223 177.231 176.094 -0.143 0.000 1.069 35 V CA 0.091 62.323 62.300 -0.113 0.000 1.173 35 V CB 0.511 32.260 31.823 -0.122 0.000 0.925 35 V HN 0.797 nan 8.190 nan 0.000 0.492 36 T N 4.767 119.260 114.554 -0.100 0.000 2.940 36 T HA 0.344 4.694 4.350 -0.000 0.000 0.309 36 T C 0.259 174.891 174.700 -0.115 0.000 1.056 36 T CA 0.047 62.089 62.100 -0.096 0.000 1.137 36 T CB 0.416 69.246 68.868 -0.064 0.000 0.976 36 T HN 1.050 nan 8.240 nan 0.000 0.547 37 S N 1.981 117.609 115.700 -0.121 0.000 2.564 37 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 37 S C -1.214 173.333 174.600 -0.090 0.000 1.124 37 S CA -1.155 56.976 58.200 -0.115 0.000 0.869 37 S CB 1.471 64.567 63.200 -0.174 0.000 1.105 37 S HN 0.710 nan 8.310 nan 0.000 0.472 38 L N -1.891 119.293 121.223 -0.065 0.000 2.600 38 L HA 1.083 5.423 4.340 -0.000 0.000 0.257 38 L C -0.356 176.489 176.870 -0.042 0.000 1.048 38 L CA -0.642 54.156 54.840 -0.070 0.000 0.869 38 L CB 1.150 43.175 42.059 -0.058 0.000 1.482 38 L HN 1.116 nan 8.230 nan 0.000 0.408 39 G N 0.444 109.211 108.800 -0.056 0.000 2.719 39 G HA2 0.784 4.744 3.960 -0.000 0.000 0.298 39 G HA3 0.784 4.744 3.960 -0.000 0.000 0.298 39 G C -1.613 173.275 174.900 -0.020 0.000 1.411 39 G CA -0.614 44.477 45.100 -0.015 0.000 0.991 39 G HN 0.692 nan 8.290 nan 0.000 0.509 40 I N 0.667 121.249 120.570 0.020 0.000 2.569 40 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 40 I C -0.351 175.822 176.117 0.093 0.000 1.088 40 I CA -0.919 60.414 61.300 0.055 0.000 1.047 40 I CB 2.794 40.851 38.000 0.094 0.000 1.237 40 I HN 0.381 nan 8.210 nan 0.000 0.421 41 K N 4.669 125.159 120.400 0.150 0.000 2.185 41 K HA 0.810 5.130 4.320 -0.000 0.000 0.269 41 K C -0.750 176.007 176.600 0.260 0.000 0.987 41 K CA -0.237 56.153 56.287 0.170 0.000 0.865 41 K CB 1.587 34.186 32.500 0.165 0.000 1.090 41 K HN 0.783 nan 8.250 nan 0.000 0.450 42 A N 1.818 124.677 122.820 0.065 0.000 2.309 42 A HA 0.306 4.626 4.320 -0.000 0.000 0.317 42 A C 0.991 178.552 177.584 -0.039 0.000 1.134 42 A CA -0.246 51.794 52.037 0.005 0.000 0.866 42 A CB 0.750 19.698 19.000 -0.087 0.000 1.329 42 A HN 0.895 nan 8.150 nan 0.000 0.477 43 T N -1.472 113.054 114.554 -0.046 0.000 2.915 43 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 43 T C 0.591 175.273 174.700 -0.029 0.000 1.071 43 T CA 1.531 63.630 62.100 -0.001 0.000 1.132 43 T CB -0.399 68.464 68.868 -0.008 0.000 0.878 43 T HN 0.794 nan 8.240 nan 0.000 0.479 44 N N 0.802 119.384 118.700 -0.196 0.000 2.517 44 N HA 0.448 5.188 4.740 -0.000 0.000 0.285 44 N C 0.254 175.262 175.510 -0.837 0.000 1.528 44 N CA -0.040 52.841 53.050 -0.282 0.000 0.892 44 N CB 0.800 39.239 38.487 -0.079 0.000 1.356 44 N HN 0.632 nan 8.380 nan 0.000 0.495 45 G N -0.836 107.141 108.800 -1.371 0.000 2.324 45 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 45 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 45 G C -2.331 172.205 174.900 -0.608 0.000 1.297 45 G CA -0.459 43.900 45.100 -1.235 0.000 0.853 45 G HN 0.103 nan 8.290 nan 0.000 0.535 46 V N -0.819 118.944 119.914 -0.252 0.000 3.012 46 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 46 V C -0.776 175.303 176.094 -0.026 0.000 1.166 46 V CA -0.790 61.481 62.300 -0.048 0.000 0.974 46 V CB 1.736 33.618 31.823 0.098 0.000 1.040 46 V HN 1.445 nan 8.190 nan 0.000 0.428 47 V N 5.640 125.552 119.914 -0.003 0.000 2.588 47 V HA 0.808 4.928 4.120 -0.000 0.000 0.304 47 V C -1.261 174.839 176.094 0.011 0.000 1.042 47 V CA -0.477 61.815 62.300 -0.012 0.000 0.877 47 V CB 1.747 33.561 31.823 -0.016 0.000 0.996 47 V HN 0.855 nan 8.190 nan 0.000 0.425 48 I N 4.771 125.346 120.570 0.007 0.000 2.545 48 I HA 1.057 5.227 4.170 -0.000 0.000 0.292 48 I C -0.226 175.896 176.117 0.008 0.000 1.040 48 I CA -0.699 60.615 61.300 0.024 0.000 1.068 48 I CB 1.772 39.812 38.000 0.067 0.000 1.251 48 I HN 0.865 nan 8.210 nan 0.000 0.424 49 A N 2.867 125.687 122.820 0.001 0.000 2.606 49 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 49 A C -0.646 176.926 177.584 -0.021 0.000 1.082 49 A CA -0.365 51.669 52.037 -0.006 0.000 0.685 49 A CB 1.844 20.844 19.000 0.000 0.000 1.284 49 A HN 0.968 nan 8.150 nan 0.000 0.408 50 T N -0.741 113.797 114.554 -0.026 0.000 2.711 50 T HA 0.501 4.851 4.350 -0.000 0.000 0.302 50 T C -1.723 172.959 174.700 -0.030 0.000 1.373 50 T CA -0.318 61.750 62.100 -0.053 0.000 1.000 50 T CB 1.512 70.309 68.868 -0.118 0.000 1.483 50 T HN 0.843 nan 8.240 nan 0.000 0.499 51 E N 1.283 121.461 120.200 -0.037 0.000 2.175 51 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 51 E C -0.732 175.854 176.600 -0.023 0.000 0.969 51 E CA -0.599 55.796 56.400 -0.008 0.000 0.796 51 E CB 0.819 30.529 29.700 0.016 0.000 1.104 51 E HN 0.379 nan 8.360 nan 0.000 0.395 52 K N 4.121 124.515 120.400 -0.010 0.000 2.142 52 K HA 0.054 4.374 4.320 -0.000 0.000 0.250 52 K C -0.301 176.303 176.600 0.005 0.000 1.148 52 K CA -0.283 56.004 56.287 -0.000 0.000 1.040 52 K CB 0.263 32.764 32.500 0.002 0.000 1.569 52 K HN 0.152 nan 8.250 nan 0.000 0.361 53 K N 2.034 122.436 120.400 0.003 0.000 2.199 53 K HA -0.013 4.307 4.320 -0.000 0.000 0.226 53 K C -0.126 176.484 176.600 0.016 0.000 1.237 53 K CA 0.094 56.386 56.287 0.007 0.000 1.170 53 K CB -0.482 32.017 32.500 -0.002 0.000 1.418 53 K HN 0.162 nan 8.250 nan 0.000 0.255 54 S N 2.020 117.730 115.700 0.016 0.000 2.629 54 S HA -0.039 4.431 4.470 -0.000 0.000 0.302 54 S C 0.685 175.296 174.600 0.018 0.000 1.244 54 S CA -0.040 58.171 58.200 0.019 0.000 1.098 54 S CB 0.110 63.319 63.200 0.015 0.000 0.858 54 S HN 0.631 nan 8.310 nan 0.000 0.502 55 S N 3.492 119.205 115.700 0.022 0.000 2.603 55 S HA 0.134 4.604 4.470 -0.000 0.000 0.229 55 S C 0.415 175.025 174.600 0.016 0.000 0.972 55 S CA 0.381 58.593 58.200 0.020 0.000 0.935 55 S CB -0.269 62.946 63.200 0.025 0.000 0.769 55 S HN 0.736 nan 8.310 nan 0.000 0.536 56 S N -0.188 115.521 115.700 0.015 0.000 2.608 56 S HA 0.256 4.726 4.470 -0.000 0.000 0.285 56 S C -2.651 171.956 174.600 0.012 0.000 1.108 56 S CA -0.844 57.363 58.200 0.012 0.000 0.858 56 S CB 1.113 64.321 63.200 0.012 0.000 1.077 56 S HN -0.080 nan 8.310 nan 0.000 0.450 57 P HA 0.117 nan 4.420 nan 0.000 0.229 57 P C 1.313 178.619 177.300 0.009 0.000 1.160 57 P CA 0.495 63.600 63.100 0.009 0.000 0.777 57 P CB 0.044 31.749 31.700 0.007 0.000 0.814 58 L N -0.937 120.292 121.223 0.009 0.000 2.418 58 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 58 L C 1.470 178.347 176.870 0.011 0.000 1.125 58 L CA -0.113 54.732 54.840 0.009 0.000 0.835 58 L CB -0.612 41.452 42.059 0.008 0.000 0.953 58 L HN -0.103 nan 8.230 nan 0.000 0.454 59 A N 0.637 123.465 122.820 0.013 0.000 2.407 59 A HA 0.402 4.722 4.320 -0.000 0.000 0.248 59 A C 0.136 177.729 177.584 0.015 0.000 1.082 59 A CA -0.147 51.899 52.037 0.015 0.000 0.785 59 A CB 0.190 19.201 19.000 0.019 0.000 1.020 59 A HN 0.194 nan 8.150 nan 0.000 0.489 60 M N 3.306 122.916 119.600 0.017 0.000 2.152 60 M HA 0.120 4.600 4.480 -0.000 0.000 0.354 60 M C 1.264 177.577 176.300 0.020 0.000 1.173 60 M CA -0.198 55.112 55.300 0.016 0.000 1.110 60 M CB 0.979 33.588 32.600 0.015 0.000 1.366 60 M HN 0.937 nan 8.290 nan 0.000 0.415 61 S N 1.267 116.978 115.700 0.019 0.000 2.420 61 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 61 S C 1.222 175.839 174.600 0.028 0.000 1.023 61 S CA 1.700 59.913 58.200 0.023 0.000 0.991 61 S CB -0.380 62.830 63.200 0.016 0.000 0.792 61 S HN 0.718 nan 8.310 nan 0.000 0.488 62 E N 2.067 122.281 120.200 0.023 0.000 2.110 62 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 62 E C 2.141 178.762 176.600 0.034 0.000 0.988 62 E CA 1.396 57.812 56.400 0.027 0.000 0.804 62 E CB -1.173 28.539 29.700 0.020 0.000 0.745 62 E HN 0.850 nan 8.360 nan 0.000 0.458 63 T N -1.072 113.501 114.554 0.031 0.000 3.308 63 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 63 T C 0.418 175.144 174.700 0.043 0.000 1.162 63 T CA 0.150 62.270 62.100 0.033 0.000 1.031 63 T CB -0.342 68.541 68.868 0.026 0.000 0.973 63 T HN 0.054 nan 8.240 nan 0.000 0.544 64 L N 1.132 122.388 121.223 0.054 0.000 2.573 64 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 64 L C -1.003 175.924 176.870 0.095 0.000 0.997 64 L CA -0.417 54.467 54.840 0.074 0.000 0.890 64 L CB 1.730 43.832 42.059 0.072 0.000 1.179 64 L HN 0.083 nan 8.230 nan 0.000 0.439 65 S N 2.679 118.448 115.700 0.114 0.000 2.457 65 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 65 S C 0.769 175.506 174.600 0.229 0.000 1.163 65 S CA -0.620 57.666 58.200 0.144 0.000 1.078 65 S CB 1.686 64.966 63.200 0.134 0.000 0.987 65 S HN 0.553 nan 8.310 nan 0.000 0.482 66 K N 1.365 121.898 120.400 0.223 0.000 2.356 66 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 66 K C -0.160 176.620 176.600 0.301 0.000 1.037 66 K CA 0.413 56.876 56.287 0.293 0.000 1.014 66 K CB 0.345 32.937 32.500 0.153 0.000 0.815 66 K HN 0.327 nan 8.250 nan 0.000 0.507 67 V N 1.999 122.066 119.914 0.256 0.000 2.350 67 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 67 V C -0.455 175.833 176.094 0.323 0.000 1.028 67 V CA -0.454 62.018 62.300 0.286 0.000 0.860 67 V CB 1.363 33.315 31.823 0.214 0.000 0.990 67 V HN 0.037 nan 8.190 nan 0.000 0.453 68 S N 5.063 120.958 115.700 0.326 0.000 2.503 68 S HA 0.627 5.097 4.470 -0.000 0.000 0.301 68 S C -0.515 174.045 174.600 -0.066 0.000 1.087 68 S CA -0.550 57.729 58.200 0.132 0.000 1.042 68 S CB 1.944 65.165 63.200 0.034 0.000 1.043 68 S HN 0.697 nan 8.310 nan 0.000 0.489 69 L N 4.334 125.318 121.223 -0.398 0.000 2.281 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 69 L C 0.097 176.716 176.870 -0.419 0.000 1.074 69 L CA -0.349 53.966 54.840 -0.874 0.000 0.817 69 L CB 0.121 41.508 42.059 -1.120 0.000 1.168 69 L HN 0.763 nan 8.230 nan 0.000 0.434 70 L N 3.602 124.633 121.223 -0.320 0.000 2.286 70 L HA 0.183 4.523 4.340 -0.000 0.000 0.203 70 L C 0.878 177.633 176.870 -0.192 0.000 1.068 70 L CA 0.712 55.438 54.840 -0.190 0.000 0.811 70 L CB -0.074 41.914 42.059 -0.119 0.000 0.989 70 L HN 0.775 nan 8.230 nan 0.000 0.467 71 T N -5.152 109.244 114.554 -0.264 0.000 2.841 71 T HA 0.345 4.695 4.350 -0.000 0.000 0.296 71 T C -2.428 172.023 174.700 -0.414 0.000 1.166 71 T CA -1.625 60.234 62.100 -0.401 0.000 1.007 71 T CB 1.796 70.428 68.868 -0.394 0.000 1.253 71 T HN -0.260 nan 8.240 nan 0.000 0.511 72 P HA 0.095 nan 4.420 nan 0.000 0.229 72 P C -0.058 177.201 177.300 -0.068 0.000 1.150 72 P CA 0.915 63.859 63.100 -0.259 0.000 0.765 72 P CB 0.022 31.576 31.700 -0.243 0.000 0.783 73 D N -0.855 119.501 120.400 -0.073 0.000 2.582 73 D HA 0.298 4.938 4.640 -0.000 0.000 0.246 73 D C 0.439 176.814 176.300 0.124 0.000 1.334 73 D CA 0.036 54.085 54.000 0.082 0.000 0.805 73 D CB 0.994 41.848 40.800 0.091 0.000 1.087 73 D HN 0.246 nan 8.370 nan 0.000 0.499 74 I N 0.282 120.894 120.570 0.071 0.000 2.656 74 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 74 I C -0.017 176.162 176.117 0.104 0.000 1.144 74 I CA -0.935 60.427 61.300 0.103 0.000 1.038 74 I CB 2.629 40.632 38.000 0.005 0.000 1.244 74 I HN -0.160 nan 8.210 nan 0.000 0.420 75 G N 3.305 112.268 108.800 0.272 0.000 2.605 75 G HA2 0.888 4.848 3.960 -0.000 0.000 0.296 75 G HA3 0.888 4.848 3.960 -0.000 0.000 0.296 75 G C -1.759 173.294 174.900 0.256 0.000 1.304 75 G CA -0.641 44.658 45.100 0.332 0.000 0.941 75 G HN 0.792 nan 8.290 nan 0.000 0.475 76 A N -0.747 122.230 122.820 0.261 0.000 2.515 76 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 76 A C -1.306 176.485 177.584 0.345 0.000 1.094 76 A CA -0.798 51.405 52.037 0.278 0.000 0.718 76 A CB 2.137 21.294 19.000 0.261 0.000 1.307 76 A HN 1.835 nan 8.150 nan 0.000 0.408 77 V N 0.842 120.919 119.914 0.272 0.000 3.188 77 V HA 0.857 4.977 4.120 -0.000 0.000 0.305 77 V C -1.739 174.401 176.094 0.076 0.000 1.232 77 V CA -0.395 61.992 62.300 0.144 0.000 1.043 77 V CB 2.394 34.261 31.823 0.074 0.000 1.068 77 V HN 1.700 nan 8.190 nan 0.000 0.439 78 Y N 0.961 121.053 120.300 -0.346 0.000 2.829 78 Y HA 0.898 5.447 4.550 -0.000 0.000 0.322 78 Y C -0.976 174.805 175.900 -0.199 0.000 1.357 78 Y CA -1.298 56.631 58.100 -0.286 0.000 1.081 78 Y CB 1.488 39.651 38.460 -0.495 0.000 1.339 78 Y HN 0.460 nan 8.280 nan 0.000 0.469 79 S N 0.226 115.715 115.700 -0.351 0.000 2.649 79 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 79 S C -0.279 174.333 174.600 0.021 0.000 1.176 79 S CA -0.123 57.871 58.200 -0.344 0.000 0.988 79 S CB 1.062 64.158 63.200 -0.174 0.000 1.071 79 S HN 1.754 nan 8.310 nan 0.000 0.478 80 G N 2.725 111.567 108.800 0.070 0.000 2.233 80 G HA2 0.043 4.003 3.960 -0.000 0.000 0.162 80 G HA3 0.043 4.003 3.960 -0.000 0.000 0.162 80 G C -1.378 173.700 174.900 0.298 0.000 1.327 80 G CA -0.952 44.267 45.100 0.198 0.000 1.187 80 G HN 0.594 nan 8.290 nan 0.000 0.479 81 M N 2.641 122.399 119.600 0.262 0.000 2.193 81 M HA 0.373 4.853 4.480 -0.000 0.000 0.342 81 M C 1.748 178.156 176.300 0.179 0.000 1.413 81 M CA 0.504 55.928 55.300 0.206 0.000 1.191 81 M CB 0.953 33.639 32.600 0.143 0.000 1.633 81 M HN 0.841 nan 8.290 nan 0.000 0.458 82 G N 4.005 112.933 108.800 0.212 0.000 2.513 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 82 G C -1.038 173.877 174.900 0.024 0.000 1.160 82 G CA 0.884 46.031 45.100 0.078 0.000 0.767 82 G HN 0.511 nan 8.290 nan 0.000 0.571 83 P HA -0.020 nan 4.420 nan 0.000 0.215 83 P C 1.129 178.461 177.300 0.054 0.000 1.153 83 P CA 1.412 64.539 63.100 0.044 0.000 0.853 83 P CB 0.009 31.736 31.700 0.045 0.000 0.788 84 D N -2.056 118.403 120.400 0.099 0.000 2.123 84 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 84 D C 1.803 178.173 176.300 0.117 0.000 0.992 84 D CA 1.092 55.213 54.000 0.202 0.000 0.833 84 D CB -0.979 39.998 40.800 0.296 0.000 0.954 84 D HN 0.198 nan 8.370 nan 0.000 0.455 85 Y N 1.457 121.645 120.300 -0.187 0.000 2.145 85 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 85 Y C 2.384 178.134 175.900 -0.250 0.000 1.145 85 Y CA 1.673 59.556 58.100 -0.361 0.000 1.148 85 Y CB -0.203 37.691 38.460 -0.943 0.000 0.981 85 Y HN -0.201 nan 8.280 nan 0.000 0.507 86 R N 0.156 120.511 120.500 -0.242 0.000 2.094 86 R HA -0.187 4.152 4.340 -0.000 0.000 0.239 86 R C 2.302 178.459 176.300 -0.238 0.000 1.137 86 R CA 2.785 58.721 56.100 -0.272 0.000 0.943 86 R CB -0.776 29.468 30.300 -0.094 0.000 0.850 86 R HN 0.451 nan 8.270 nan 0.000 0.433 87 V N -1.100 118.745 119.914 -0.116 0.000 2.490 87 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 87 V C 2.231 178.243 176.094 -0.136 0.000 1.061 87 V CA 1.601 63.858 62.300 -0.072 0.000 1.064 87 V CB -0.717 31.131 31.823 0.041 0.000 0.670 87 V HN 0.288 nan 8.190 nan 0.000 0.461 88 L N -0.237 120.853 121.223 -0.221 0.000 2.131 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 88 L C 2.669 179.350 176.870 -0.315 0.000 1.092 88 L CA 1.416 56.056 54.840 -0.334 0.000 0.759 88 L CB -0.369 41.430 42.059 -0.433 0.000 0.903 88 L HN 0.279 nan 8.230 nan 0.000 0.435 89 V N -0.523 119.147 119.914 -0.407 0.000 2.358 89 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 89 V C 2.085 178.039 176.094 -0.233 0.000 1.047 89 V CA 1.689 63.765 62.300 -0.373 0.000 1.035 89 V CB -0.445 31.067 31.823 -0.519 0.000 0.658 89 V HN 0.427 nan 8.190 nan 0.000 0.452 90 D N 0.355 120.635 120.400 -0.200 0.000 2.104 90 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 90 D C 2.230 178.464 176.300 -0.111 0.000 0.994 90 D CA 1.385 55.304 54.000 -0.135 0.000 0.830 90 D CB -0.210 40.527 40.800 -0.105 0.000 0.959 90 D HN 0.414 nan 8.370 nan 0.000 0.452 91 K N 0.451 120.785 120.400 -0.110 0.000 2.147 91 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 91 K C 2.315 178.865 176.600 -0.083 0.000 1.049 91 K CA 0.814 57.051 56.287 -0.082 0.000 0.936 91 K CB 0.049 32.502 32.500 -0.079 0.000 0.722 91 K HN -0.052 nan 8.250 nan 0.000 0.446 92 S N 0.737 116.367 115.700 -0.115 0.000 2.371 92 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 92 S C 1.826 176.395 174.600 -0.051 0.000 1.029 92 S CA 0.906 59.048 58.200 -0.097 0.000 0.978 92 S CB -0.063 63.059 63.200 -0.130 0.000 0.833 92 S HN 0.258 nan 8.310 nan 0.000 0.466 93 R N 1.308 121.770 120.500 -0.064 0.000 2.081 93 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 93 R C 2.416 178.738 176.300 0.036 0.000 1.131 93 R CA 1.371 57.461 56.100 -0.017 0.000 0.960 93 R CB -0.184 30.071 30.300 -0.075 0.000 0.856 93 R HN 0.297 nan 8.270 nan 0.000 0.436 94 K N 0.497 120.883 120.400 -0.023 0.000 2.057 94 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 94 K C 1.953 178.594 176.600 0.068 0.000 1.050 94 K CA 0.997 57.276 56.287 -0.013 0.000 0.935 94 K CB -0.058 32.418 32.500 -0.041 0.000 0.715 94 K HN 0.035 nan 8.250 nan 0.000 0.439 95 V N 1.053 120.994 119.914 0.044 0.000 2.626 95 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 95 V C 2.078 178.233 176.094 0.102 0.000 1.067 95 V CA 1.824 64.157 62.300 0.056 0.000 1.081 95 V CB -0.276 31.554 31.823 0.012 0.000 0.686 95 V HN 0.473 nan 8.190 nan 0.000 0.468 96 A N -1.292 121.604 122.820 0.127 0.000 1.972 96 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 96 A C 1.882 179.576 177.584 0.183 0.000 1.169 96 A CA 2.125 54.249 52.037 0.145 0.000 0.635 96 A CB -0.647 18.450 19.000 0.163 0.000 0.810 96 A HN 0.736 nan 8.150 nan 0.000 0.446 97 H N -0.410 118.715 119.070 0.091 0.000 2.287 97 H HA -0.033 4.523 4.556 -0.000 0.000 0.309 97 H C 2.734 178.088 175.328 0.043 0.000 1.059 97 H CA 2.359 58.446 56.048 0.065 0.000 1.357 97 H CB -0.726 29.061 29.762 0.041 0.000 1.409 97 H HN 0.573 nan 8.280 nan 0.000 0.515 98 T N -1.936 112.720 114.554 0.170 0.000 2.737 98 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 98 T C 1.883 176.613 174.700 0.051 0.000 1.040 98 T CA 1.784 63.931 62.100 0.078 0.000 1.142 98 T CB -0.509 68.390 68.868 0.052 0.000 0.861 98 T HN 0.117 nan 8.240 nan 0.000 0.456 99 S N -0.671 115.083 115.700 0.089 0.000 2.557 99 S HA 0.395 4.865 4.470 -0.000 0.000 0.223 99 S C 0.238 174.951 174.600 0.189 0.000 0.969 99 S CA -0.567 57.691 58.200 0.097 0.000 0.927 99 S CB -0.036 63.227 63.200 0.105 0.000 0.806 99 S HN 0.672 nan 8.310 nan 0.000 0.489 100 Y N 0.397 120.714 120.300 0.028 0.000 3.315 100 Y HA 0.303 4.853 4.550 -0.000 0.000 0.189 100 Y C 1.647 177.562 175.900 0.025 0.000 0.984 100 Y CA 0.063 58.226 58.100 0.105 0.000 1.679 100 Y CB -0.071 38.451 38.460 0.105 0.000 1.450 100 Y HN -0.090 nan 8.280 nan 0.000 0.351 101 K N 0.969 121.443 120.400 0.124 0.000 2.097 101 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 101 K C 0.949 177.464 176.600 -0.140 0.000 1.049 101 K CA 1.323 57.541 56.287 -0.115 0.000 0.933 101 K CB -0.074 32.149 32.500 -0.462 0.000 0.717 101 K HN 0.219 nan 8.250 nan 0.000 0.442 102 R N 0.460 120.901 120.500 -0.100 0.000 2.535 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 102 R C 0.362 176.557 176.300 -0.176 0.000 1.202 102 R CA -0.090 55.949 56.100 -0.102 0.000 1.205 102 R CB -0.294 29.979 30.300 -0.045 0.000 1.153 102 R HN 0.270 nan 8.270 nan 0.000 0.512 103 Y N 0.627 120.756 120.300 -0.285 0.000 2.453 103 Y HA -0.312 4.238 4.550 -0.000 0.000 0.254 103 Y C 1.982 177.780 175.900 -0.170 0.000 1.234 103 Y CA 1.452 59.390 58.100 -0.270 0.000 1.590 103 Y CB -0.864 37.324 38.460 -0.453 0.000 0.970 103 Y HN 0.491 nan 8.280 nan 0.000 0.641 104 G N -0.087 108.678 108.800 -0.057 0.000 2.153 104 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 104 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 104 G C -0.046 174.807 174.900 -0.078 0.000 0.994 104 G CA 0.483 45.538 45.100 -0.075 0.000 0.698 104 G HN 0.603 nan 8.290 nan 0.000 0.521 105 E N -1.368 118.811 120.200 -0.035 0.000 2.433 105 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 105 E C -0.984 175.627 176.600 0.019 0.000 0.976 105 E CA -1.438 54.942 56.400 -0.033 0.000 0.793 105 E CB 0.995 30.756 29.700 0.102 0.000 1.311 105 E HN 0.093 nan 8.360 nan 0.000 0.460 106 Y N 1.091 121.447 120.300 0.093 0.000 2.379 106 Y HA 0.220 4.770 4.550 -0.000 0.000 0.337 106 Y C -1.710 174.093 175.900 -0.162 0.000 1.238 106 Y CA -1.546 56.550 58.100 -0.005 0.000 1.405 106 Y CB 0.271 38.700 38.460 -0.053 0.000 1.310 106 Y HN 0.331 nan 8.280 nan 0.000 0.569 107 P HA 0.092 nan 4.420 nan 0.000 0.274 107 P C -2.669 174.343 177.300 -0.481 0.000 1.231 107 P CA -1.431 61.022 63.100 -1.079 0.000 0.790 107 P CB 0.637 31.757 31.700 -0.967 0.000 0.951 108 P HA 0.063 nan 4.420 nan 0.000 0.277 108 P C 0.896 178.068 177.300 -0.214 0.000 1.240 108 P CA -0.028 62.938 63.100 -0.222 0.000 0.798 108 P CB 0.349 31.949 31.700 -0.167 0.000 0.979 109 T N 2.126 116.603 114.554 -0.128 0.000 2.649 109 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 109 T C 1.649 176.165 174.700 -0.306 0.000 1.036 109 T CA 2.477 64.504 62.100 -0.122 0.000 1.157 109 T CB -0.594 68.304 68.868 0.051 0.000 0.861 109 T HN 0.618 nan 8.240 nan 0.000 0.445 110 K N 1.399 121.608 120.400 -0.317 0.000 2.063 110 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 110 K C 2.292 178.620 176.600 -0.453 0.000 1.048 110 K CA 1.336 57.301 56.287 -0.537 0.000 0.928 110 K CB -0.625 31.742 32.500 -0.222 0.000 0.713 110 K HN 0.295 nan 8.250 nan 0.000 0.442 111 L N 0.558 121.599 121.223 -0.303 0.000 2.109 111 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 111 L C 2.578 179.286 176.870 -0.269 0.000 1.086 111 L CA 0.388 55.078 54.840 -0.250 0.000 0.760 111 L CB -0.439 41.500 42.059 -0.201 0.000 0.910 111 L HN 0.180 nan 8.230 nan 0.000 0.437 112 L N -0.397 120.652 121.223 -0.289 0.000 2.056 112 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 112 L C 2.356 179.061 176.870 -0.275 0.000 1.078 112 L CA 1.538 56.239 54.840 -0.233 0.000 0.749 112 L CB -0.407 41.536 42.059 -0.195 0.000 0.901 112 L HN -0.106 nan 8.230 nan 0.000 0.433 113 V N -1.030 118.646 119.914 -0.396 0.000 2.332 113 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 113 V C 2.779 178.496 176.094 -0.628 0.000 1.055 113 V CA 1.894 63.883 62.300 -0.518 0.000 1.038 113 V CB -0.677 30.669 31.823 -0.796 0.000 0.651 113 V HN 0.639 nan 8.190 nan 0.000 0.450 114 S N -1.040 114.264 115.700 -0.662 0.000 2.399 114 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 114 S C 1.994 176.454 174.600 -0.232 0.000 1.022 114 S CA 1.420 59.317 58.200 -0.505 0.000 0.983 114 S CB -0.216 62.807 63.200 -0.294 0.000 0.803 114 S HN 0.617 nan 8.310 nan 0.000 0.480 115 E N 0.744 120.827 120.200 -0.195 0.000 2.047 115 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 115 E C 2.319 178.853 176.600 -0.111 0.000 0.987 115 E CA 1.116 57.452 56.400 -0.108 0.000 0.799 115 E CB -0.779 28.871 29.700 -0.082 0.000 0.752 115 E HN 0.433 nan 8.360 nan 0.000 0.449 116 V N 1.980 121.800 119.914 -0.155 0.000 2.255 116 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 116 V C 2.529 178.549 176.094 -0.125 0.000 1.051 116 V CA 1.996 64.205 62.300 -0.153 0.000 1.018 116 V CB -1.083 30.640 31.823 -0.166 0.000 0.641 116 V HN 0.251 nan 8.190 nan 0.000 0.445 117 A N -0.242 122.503 122.820 -0.125 0.000 1.917 117 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 117 A C 2.375 179.969 177.584 0.016 0.000 1.182 117 A CA 2.467 54.490 52.037 -0.023 0.000 0.633 117 A CB -0.576 18.461 19.000 0.061 0.000 0.819 117 A HN 0.558 nan 8.150 nan 0.000 0.448 118 K N -0.283 120.116 120.400 -0.001 0.000 2.057 118 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 118 K C 1.881 178.500 176.600 0.031 0.000 1.049 118 K CA 1.540 57.841 56.287 0.024 0.000 0.931 118 K CB -0.308 32.200 32.500 0.014 0.000 0.714 118 K HN 0.518 nan 8.250 nan 0.000 0.440 119 I N 0.873 121.445 120.570 0.004 0.000 2.208 119 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 119 I C 2.482 178.667 176.117 0.113 0.000 1.097 119 I CA 1.471 62.790 61.300 0.031 0.000 1.363 119 I CB -0.305 37.666 38.000 -0.050 0.000 1.051 119 I HN 0.328 nan 8.210 nan 0.000 0.413 120 M N -0.304 119.329 119.600 0.055 0.000 2.132 120 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 120 M C 2.385 178.790 176.300 0.175 0.000 1.065 120 M CA 1.482 56.887 55.300 0.175 0.000 1.122 120 M CB -0.490 32.150 32.600 0.066 0.000 1.365 120 M HN 0.212 nan 8.290 nan 0.000 0.411 121 Q N 1.269 121.130 119.800 0.103 0.000 2.135 121 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 121 Q C 1.441 177.485 176.000 0.073 0.000 0.981 121 Q CA 1.827 57.677 55.803 0.079 0.000 0.856 121 Q CB -0.138 28.638 28.738 0.064 0.000 0.902 121 Q HN 0.599 nan 8.270 nan 0.000 0.425 122 E N -0.198 120.052 120.200 0.084 0.000 2.153 122 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 122 E C 1.596 178.229 176.600 0.055 0.000 0.988 122 E CA 0.897 57.337 56.400 0.066 0.000 0.811 122 E CB -0.092 29.649 29.700 0.070 0.000 0.746 122 E HN 0.416 nan 8.360 nan 0.000 0.466 123 A N 0.388 123.260 122.820 0.088 0.000 2.239 123 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 123 A C 1.838 179.410 177.584 -0.021 0.000 1.171 123 A CA 0.855 52.894 52.037 0.004 0.000 0.768 123 A CB -0.109 18.861 19.000 -0.050 0.000 0.790 123 A HN 0.074 nan 8.150 nan 0.000 0.478 124 T N -1.680 112.879 114.554 0.008 0.000 3.001 124 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 124 T C 1.549 176.221 174.700 -0.047 0.000 1.040 124 T CA 0.951 63.036 62.100 -0.024 0.000 0.985 124 T CB 0.238 69.104 68.868 -0.003 0.000 1.011 124 T HN 0.662 nan 8.240 nan 0.000 0.509 125 Q N -0.367 119.420 119.800 -0.021 0.000 2.330 125 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 125 Q C 0.209 176.206 176.000 -0.005 0.000 0.777 125 Q CA -0.010 55.782 55.803 -0.018 0.000 0.972 125 Q CB 0.747 29.486 28.738 0.003 0.000 1.236 125 Q HN 0.178 nan 8.270 nan 0.000 0.508 126 S N 0.744 116.444 115.700 0.001 0.000 2.569 126 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 126 S C 0.359 174.962 174.600 0.004 0.000 1.353 126 S CA 0.227 58.431 58.200 0.007 0.000 1.023 126 S CB 0.763 63.967 63.200 0.008 0.000 0.876 126 S HN 0.434 nan 8.310 nan 0.000 0.540 127 G N -0.177 108.633 108.800 0.018 0.000 2.483 127 G HA2 0.443 4.403 3.960 -0.000 0.000 0.248 127 G HA3 0.443 4.403 3.960 -0.000 0.000 0.248 127 G C 1.023 175.945 174.900 0.037 0.000 1.248 127 G CA -0.118 45.003 45.100 0.035 0.000 0.838 127 G HN 1.463 nan 8.290 nan 0.000 0.566 128 G N -0.942 107.896 108.800 0.064 0.000 2.168 128 G HA2 0.025 3.985 3.960 -0.000 0.000 0.257 128 G HA3 0.025 3.985 3.960 -0.000 0.000 0.257 128 G C 0.342 175.189 174.900 -0.089 0.000 0.997 128 G CA 1.122 46.235 45.100 0.022 0.000 0.708 128 G HN 1.991 nan 8.290 nan 0.000 0.520 129 V N -3.609 116.257 119.914 -0.081 0.000 3.141 129 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 129 V C -0.026 175.993 176.094 -0.125 0.000 1.157 129 V CA -0.938 61.286 62.300 -0.126 0.000 1.041 129 V CB 1.809 33.553 31.823 -0.132 0.000 1.071 129 V HN 0.922 nan 8.190 nan 0.000 0.441 130 R N 0.351 120.753 120.500 -0.163 0.000 2.832 130 R HA 0.813 5.153 4.340 -0.000 0.000 0.271 130 R C -3.013 173.178 176.300 -0.182 0.000 0.996 130 R CA -1.886 54.133 56.100 -0.136 0.000 0.977 130 R CB 1.500 31.732 30.300 -0.113 0.000 1.168 130 R HN 0.488 nan 8.270 nan 0.000 0.482 131 P HA 0.033 nan 4.420 nan 0.000 0.271 131 P C -0.972 176.273 177.300 -0.090 0.000 1.233 131 P CA -0.118 62.941 63.100 -0.067 0.000 0.789 131 P CB 0.295 31.997 31.700 0.004 0.000 0.951 132 F N 0.141 120.104 119.950 0.021 0.000 2.484 132 F HA 0.273 4.800 4.527 -0.000 0.000 0.360 132 F C 1.791 177.622 175.800 0.052 0.000 1.101 132 F CA 0.513 58.533 58.000 0.033 0.000 1.251 132 F CB 0.153 39.174 39.000 0.035 0.000 1.132 132 F HN 0.278 nan 8.300 nan 0.000 0.570 133 G N 3.153 112.086 108.800 0.221 0.000 3.581 133 G HA2 0.438 4.398 3.960 -0.000 0.000 0.255 133 G HA3 0.438 4.398 3.960 -0.000 0.000 0.255 133 G C -0.678 174.344 174.900 0.204 0.000 1.121 133 G CA 0.031 45.236 45.100 0.175 0.000 1.739 133 G HN 0.595 nan 8.290 nan 0.000 0.646 134 V N -3.664 116.387 119.914 0.228 0.000 3.206 134 V HA 0.900 5.020 4.120 -0.000 0.000 0.305 134 V C -0.684 175.526 176.094 0.194 0.000 1.257 134 V CA -1.044 61.394 62.300 0.229 0.000 1.057 134 V CB 1.954 33.930 31.823 0.255 0.000 1.075 134 V HN 0.001 nan 8.190 nan 0.000 0.443 135 S N 1.834 117.650 115.700 0.192 0.000 2.557 135 S HA 0.846 5.316 4.470 -0.000 0.000 0.291 135 S C -0.769 173.937 174.600 0.176 0.000 1.116 135 S CA -0.614 57.685 58.200 0.165 0.000 0.992 135 S CB 1.259 64.545 63.200 0.143 0.000 1.028 135 S HN 0.768 nan 8.310 nan 0.000 0.484 136 L N 2.913 124.239 121.223 0.171 0.000 2.322 136 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 136 L C -0.989 175.984 176.870 0.172 0.000 1.012 136 L CA -0.933 54.019 54.840 0.187 0.000 0.815 136 L CB 1.134 43.306 42.059 0.190 0.000 1.295 136 L HN 0.359 nan 8.230 nan 0.000 0.438 137 L N 3.160 124.482 121.223 0.164 0.000 2.372 137 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 137 L C -0.932 176.049 176.870 0.186 0.000 0.989 137 L CA -0.278 54.661 54.840 0.164 0.000 0.841 137 L CB 2.026 44.142 42.059 0.094 0.000 1.225 137 L HN 0.472 nan 8.230 nan 0.000 0.414 138 I N 2.969 123.669 120.570 0.216 0.000 2.378 138 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 138 I C 0.131 176.395 176.117 0.245 0.000 0.992 138 I CA -0.193 61.230 61.300 0.205 0.000 1.154 138 I CB 1.990 40.076 38.000 0.144 0.000 1.315 138 I HN 0.597 nan 8.210 nan 0.000 0.448 139 A N 4.526 127.482 122.820 0.227 0.000 2.343 139 A HA 0.964 5.284 4.320 -0.000 0.000 0.316 139 A C -0.180 177.557 177.584 0.254 0.000 1.104 139 A CA -0.356 51.825 52.037 0.241 0.000 0.768 139 A CB 1.371 20.493 19.000 0.204 0.000 1.213 139 A HN 0.845 nan 8.150 nan 0.000 0.456 140 G N 0.368 109.333 108.800 0.275 0.000 2.682 140 G HA2 0.607 4.567 3.960 -0.000 0.000 0.303 140 G HA3 0.607 4.567 3.960 -0.000 0.000 0.303 140 G C -1.696 173.371 174.900 0.278 0.000 1.341 140 G CA -0.362 44.889 45.100 0.253 0.000 0.784 140 G HN 1.086 nan 8.290 nan 0.000 0.497 141 H N -0.026 119.074 119.070 0.050 0.000 2.974 141 H HA 0.577 5.133 4.556 -0.000 0.000 0.366 141 H C -1.885 173.381 175.328 -0.103 0.000 1.155 141 H CA -0.241 55.727 56.048 -0.134 0.000 1.186 141 H CB 2.626 32.160 29.762 -0.381 0.000 1.799 141 H HN 0.784 nan 8.280 nan 0.000 0.541 142 D N 1.600 121.521 120.400 -0.799 0.000 2.736 142 D HA 0.089 4.729 4.640 -0.000 0.000 0.223 142 D C 0.706 176.689 176.300 -0.528 0.000 1.231 142 D CA -0.754 53.003 54.000 -0.405 0.000 0.818 142 D CB 1.501 42.211 40.800 -0.149 0.000 1.587 142 D HN 0.524 nan 8.370 nan 0.000 0.463 143 E N 0.357 120.451 120.200 -0.176 0.000 2.108 143 E HA -0.248 4.102 4.350 -0.000 0.000 0.203 143 E C 0.516 176.962 176.600 -0.257 0.000 1.022 143 E CA 1.563 57.865 56.400 -0.164 0.000 0.823 143 E CB -0.079 29.581 29.700 -0.068 0.000 0.744 143 E HN 0.568 nan 8.360 nan 0.000 0.456 144 F N -0.360 119.511 119.950 -0.131 0.000 2.765 144 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 144 F C 1.511 177.255 175.800 -0.092 0.000 1.111 144 F CA 0.153 58.100 58.000 -0.088 0.000 1.359 144 F CB 0.372 39.337 39.000 -0.058 0.000 1.097 144 F HN 0.017 nan 8.300 nan 0.000 0.577 145 N N -0.865 117.828 118.700 -0.012 0.000 2.168 145 N HA 0.209 4.949 4.740 -0.000 0.000 0.216 145 N C 1.305 176.761 175.510 -0.089 0.000 1.259 145 N CA 0.864 53.903 53.050 -0.019 0.000 0.902 145 N CB 1.138 39.630 38.487 0.008 0.000 1.079 145 N HN 0.283 nan 8.380 nan 0.000 0.507 146 G N 1.682 110.312 108.800 -0.283 0.000 2.528 146 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.262 146 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.262 146 G C -0.384 174.326 174.900 -0.317 0.000 1.200 146 G CA -0.208 44.701 45.100 -0.318 0.000 0.951 146 G HN 0.150 nan 8.290 nan 0.000 0.566 147 F N -0.307 119.748 119.950 0.174 0.000 2.368 147 F HA 0.800 5.327 4.527 -0.000 0.000 0.315 147 F C 0.648 176.524 175.800 0.126 0.000 1.145 147 F CA 0.014 58.127 58.000 0.190 0.000 1.095 147 F CB 1.524 40.640 39.000 0.194 0.000 1.286 147 F HN 0.630 nan 8.300 nan 0.000 0.530 148 L N 1.392 122.628 121.223 0.021 0.000 2.666 148 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 148 L C -2.201 174.641 176.870 -0.047 0.000 0.919 148 L CA -0.521 54.376 54.840 0.095 0.000 0.927 148 L CB 1.037 43.159 42.059 0.105 0.000 1.423 148 L HN 0.531 nan 8.230 nan 0.000 0.426 149 Y N 2.220 122.655 120.300 0.226 0.000 2.570 149 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 149 Y C -0.456 175.636 175.900 0.319 0.000 1.014 149 Y CA -0.467 57.797 58.100 0.273 0.000 1.063 149 Y CB 2.215 40.762 38.460 0.146 0.000 1.272 149 Y HN 0.635 nan 8.280 nan 0.000 0.477 150 Q N 1.475 121.624 119.800 0.582 0.000 2.353 150 Q HA 0.752 5.092 4.340 -0.000 0.000 0.268 150 Q C -2.137 174.024 176.000 0.268 0.000 1.045 150 Q CA -0.850 55.237 55.803 0.473 0.000 0.811 150 Q CB 2.087 31.283 28.738 0.764 0.000 1.305 150 Q HN 0.590 nan 8.270 nan 0.000 0.447 151 V N 3.360 123.383 119.914 0.183 0.000 2.483 151 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 151 V C -0.830 175.327 176.094 0.106 0.000 1.027 151 V CA -0.886 61.465 62.300 0.084 0.000 0.855 151 V CB 1.729 33.585 31.823 0.055 0.000 0.995 151 V HN 0.790 nan 8.190 nan 0.000 0.424 152 D N 5.023 125.473 120.400 0.083 0.000 2.326 152 D HA 0.429 5.069 4.640 -0.000 0.000 0.251 152 D C -1.687 174.683 176.300 0.116 0.000 1.023 152 D CA -1.957 52.126 54.000 0.138 0.000 0.966 152 D CB 1.863 42.782 40.800 0.199 0.000 1.156 152 D HN 0.159 nan 8.370 nan 0.000 0.494 153 P HA -0.193 nan 4.420 nan 0.000 0.217 153 P C 1.189 178.557 177.300 0.113 0.000 1.148 153 P CA 1.645 64.830 63.100 0.142 0.000 0.834 153 P CB 0.153 31.933 31.700 0.132 0.000 0.783 154 S N -2.275 113.479 115.700 0.091 0.000 2.423 154 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 154 S C 1.805 176.444 174.600 0.065 0.000 1.014 154 S CA 1.139 59.379 58.200 0.067 0.000 0.965 154 S CB -1.163 62.078 63.200 0.069 0.000 0.785 154 S HN 0.308 nan 8.310 nan 0.000 0.495 155 G N 0.069 108.909 108.800 0.068 0.000 2.201 155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 155 G C 0.135 175.068 174.900 0.056 0.000 0.994 155 G CA -0.005 45.136 45.100 0.068 0.000 0.644 155 G HN 0.626 nan 8.290 nan 0.000 0.508 156 S N 0.348 116.034 115.700 -0.023 0.000 2.576 156 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 156 S C -0.243 174.113 174.600 -0.407 0.000 1.339 156 S CA 0.569 58.647 58.200 -0.205 0.000 1.039 156 S CB 0.534 63.651 63.200 -0.137 0.000 0.902 156 S HN 1.133 nan 8.310 nan 0.000 0.516 157 Y N -0.362 119.538 120.300 -0.668 0.000 2.571 157 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 157 Y C -1.477 173.970 175.900 -0.755 0.000 1.076 157 Y CA -1.941 55.709 58.100 -0.750 0.000 1.029 157 Y CB 0.795 39.108 38.460 -0.245 0.000 1.308 157 Y HN 0.479 nan 8.280 nan 0.000 0.461 158 F N 0.496 120.621 119.950 0.291 0.000 2.619 158 F HA 0.750 5.277 4.527 -0.000 0.000 0.308 158 F C -3.095 172.646 175.800 -0.098 0.000 1.097 158 F CA -3.053 54.956 58.000 0.015 0.000 0.953 158 F CB 1.710 40.552 39.000 -0.264 0.000 1.287 158 F HN 0.288 nan 8.300 nan 0.000 0.446 159 P HA 0.246 nan 4.420 nan 0.000 0.279 159 P C -1.551 175.452 177.300 -0.495 0.000 1.239 159 P CA -0.009 62.793 63.100 -0.496 0.000 0.789 159 P CB 1.136 32.552 31.700 -0.473 0.000 0.933 160 W N 1.590 122.760 121.300 -0.216 0.000 2.962 160 W HA 0.426 5.086 4.660 -0.000 0.000 0.341 160 W C 1.366 177.727 176.519 -0.264 0.000 1.155 160 W CA -0.537 56.691 57.345 -0.195 0.000 1.165 160 W CB 1.917 31.298 29.460 -0.131 0.000 1.435 160 W HN 0.263 nan 8.180 nan 0.000 0.546 161 K N 1.271 121.608 120.400 -0.105 0.000 2.242 161 K HA 0.503 4.823 4.320 -0.000 0.000 0.200 161 K C 0.195 176.538 176.600 -0.428 0.000 1.050 161 K CA 0.630 56.642 56.287 -0.459 0.000 0.981 161 K CB 0.569 32.327 32.500 -1.237 0.000 0.795 161 K HN 0.333 nan 8.250 nan 0.000 0.477 162 A N 0.277 122.914 122.820 -0.304 0.000 2.594 162 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 162 A C -0.971 176.445 177.584 -0.280 0.000 1.056 162 A CA -0.528 51.366 52.037 -0.237 0.000 0.693 162 A CB 1.819 20.653 19.000 -0.277 0.000 1.278 162 A HN -0.059 nan 8.150 nan 0.000 0.408 163 T N -0.843 113.492 114.554 -0.365 0.000 2.686 163 T HA 0.800 5.150 4.350 -0.000 0.000 0.308 163 T C -1.524 172.932 174.700 -0.406 0.000 1.667 163 T CA 0.493 62.220 62.100 -0.622 0.000 0.987 163 T CB 1.214 69.180 68.868 -1.503 0.000 1.652 163 T HN 2.501 nan 8.240 nan 0.000 0.496 164 A N 1.462 124.051 122.820 -0.385 0.000 2.556 164 A HA 0.947 5.267 4.320 -0.000 0.000 0.294 164 A C -1.103 176.357 177.584 -0.206 0.000 1.091 164 A CA -0.798 51.103 52.037 -0.226 0.000 0.704 164 A CB 1.104 20.017 19.000 -0.145 0.000 1.300 164 A HN 1.207 nan 8.150 nan 0.000 0.406 165 I N -1.860 118.629 120.570 -0.135 0.000 3.074 165 I HA 0.943 5.113 4.170 -0.000 0.000 0.310 165 I C 0.374 176.444 176.117 -0.079 0.000 1.153 165 I CA -0.395 60.852 61.300 -0.090 0.000 0.993 165 I CB 1.980 39.950 38.000 -0.051 0.000 1.237 165 I HN 1.956 nan 8.210 nan 0.000 0.443 166 G N 2.447 111.216 108.800 -0.052 0.000 2.548 166 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 166 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 166 G C 0.180 175.055 174.900 -0.043 0.000 1.308 166 G CA 0.152 45.220 45.100 -0.053 0.000 0.924 166 G HN 1.020 nan 8.290 nan 0.000 0.540 167 K N -0.314 120.059 120.400 -0.044 0.000 2.007 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.231 167 K C 2.114 178.693 176.600 -0.035 0.000 1.044 167 K CA 2.508 58.774 56.287 -0.035 0.000 0.996 167 K CB -0.767 31.709 32.500 -0.039 0.000 0.738 167 K HN 1.094 nan 8.250 nan 0.000 0.447 168 G N -0.301 108.473 108.800 -0.043 0.000 3.949 168 G HA2 0.099 4.059 3.960 -0.000 0.000 0.295 168 G HA3 0.099 4.059 3.960 -0.000 0.000 0.295 168 G C 0.844 175.718 174.900 -0.044 0.000 1.286 168 G CA 0.260 45.335 45.100 -0.041 0.000 1.171 168 G HN 0.384 nan 8.290 nan 0.000 0.586 169 S N -0.381 115.290 115.700 -0.049 0.000 2.368 169 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 169 S C 2.294 176.859 174.600 -0.058 0.000 1.030 169 S CA 1.392 59.553 58.200 -0.065 0.000 0.999 169 S CB -0.427 62.731 63.200 -0.071 0.000 0.844 169 S HN 0.134 nan 8.310 nan 0.000 0.459 170 V N 3.025 122.916 119.914 -0.039 0.000 2.287 170 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 170 V C 3.177 179.261 176.094 -0.017 0.000 1.053 170 V CA 1.761 64.044 62.300 -0.028 0.000 1.027 170 V CB -1.782 30.031 31.823 -0.017 0.000 0.646 170 V HN 0.670 nan 8.190 nan 0.000 0.447 171 A N 0.248 123.059 122.820 -0.015 0.000 1.858 171 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 171 A C 2.455 180.056 177.584 0.028 0.000 1.190 171 A CA 2.294 54.329 52.037 -0.003 0.000 0.617 171 A CB -0.990 17.995 19.000 -0.025 0.000 0.827 171 A HN 0.604 nan 8.150 nan 0.000 0.443 172 A N -0.326 122.502 122.820 0.013 0.000 1.902 172 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 172 A C 2.128 179.733 177.584 0.035 0.000 1.181 172 A CA 1.831 53.897 52.037 0.048 0.000 0.623 172 A CB -0.464 18.537 19.000 0.000 0.000 0.818 172 A HN 0.518 nan 8.150 nan 0.000 0.443 173 K N -0.972 119.408 120.400 -0.033 0.000 2.063 173 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 173 K C 2.124 178.712 176.600 -0.020 0.000 1.048 173 K CA 1.764 58.006 56.287 -0.076 0.000 0.928 173 K CB -0.450 31.980 32.500 -0.118 0.000 0.713 173 K HN 0.498 nan 8.250 nan 0.000 0.442 174 T N 1.098 115.665 114.554 0.023 0.000 2.708 174 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 174 T C 1.440 176.202 174.700 0.103 0.000 1.037 174 T CA 1.122 63.253 62.100 0.052 0.000 1.146 174 T CB -0.318 68.584 68.868 0.056 0.000 0.865 174 T HN 0.173 nan 8.240 nan 0.000 0.435 175 F N 1.571 121.507 119.950 -0.023 0.000 2.216 175 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 175 F C 1.791 177.595 175.800 0.007 0.000 1.085 175 F CA 0.679 58.671 58.000 -0.014 0.000 1.326 175 F CB -0.559 38.422 39.000 -0.031 0.000 1.027 175 F HN 0.087 nan 8.300 nan 0.000 0.497 176 L N -0.187 120.950 121.223 -0.143 0.000 2.072 176 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 176 L C 2.295 179.105 176.870 -0.100 0.000 1.079 176 L CA 1.365 56.087 54.840 -0.197 0.000 0.752 176 L CB -0.702 41.296 42.059 -0.103 0.000 0.906 176 L HN 0.090 nan 8.230 nan 0.000 0.436 177 E N 0.195 120.370 120.200 -0.043 0.000 2.209 177 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 177 E C 2.042 178.656 176.600 0.023 0.000 0.993 177 E CA 0.984 57.396 56.400 0.020 0.000 0.819 177 E CB 0.022 29.735 29.700 0.023 0.000 0.745 177 E HN 0.462 nan 8.360 nan 0.000 0.477 178 K N 0.202 120.574 120.400 -0.048 0.000 2.076 178 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 178 K C 1.966 178.516 176.600 -0.084 0.000 1.051 178 K CA 0.640 56.899 56.287 -0.047 0.000 0.949 178 K CB 0.223 32.709 32.500 -0.024 0.000 0.726 178 K HN -0.034 nan 8.250 nan 0.000 0.443 179 R N -0.645 119.736 120.500 -0.198 0.000 2.280 179 R HA 0.026 4.366 4.340 -0.000 0.000 0.195 179 R C 0.296 176.556 176.300 -0.065 0.000 0.935 179 R CA 0.067 56.064 56.100 -0.172 0.000 1.033 179 R CB -0.256 29.838 30.300 -0.343 0.000 0.964 179 R HN 0.156 nan 8.270 nan 0.000 0.489 180 W N 3.783 125.000 121.300 -0.139 0.000 2.272 180 W HA 0.133 4.793 4.660 -0.000 0.000 0.318 180 W C -0.187 176.302 176.519 -0.050 0.000 1.255 180 W CA -0.004 57.290 57.345 -0.084 0.000 1.200 180 W CB 0.569 29.988 29.460 -0.067 0.000 1.170 180 W HN 0.145 nan 8.180 nan 0.000 0.549 181 N N 1.752 119.761 118.700 -1.153 0.000 2.610 181 N HA 0.233 4.973 4.740 -0.000 0.000 0.264 181 N C -0.640 173.856 175.510 -1.690 0.000 1.348 181 N CA -0.767 51.656 53.050 -1.045 0.000 0.819 181 N CB 1.221 39.416 38.487 -0.485 0.000 1.521 181 N HN 0.317 nan 8.380 nan 0.000 0.497 182 D N -1.239 118.569 120.400 -0.987 0.000 2.344 182 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 182 D C -0.249 175.860 176.300 -0.319 0.000 1.159 182 D CA 0.287 53.944 54.000 -0.572 0.000 0.859 182 D CB -0.186 40.540 40.800 -0.123 0.000 0.925 182 D HN 0.755 nan 8.370 nan 0.000 0.510 183 E N -0.204 119.776 120.200 -0.368 0.000 2.714 183 E HA 0.191 4.541 4.350 -0.000 0.000 0.219 183 E C 0.110 176.585 176.600 -0.208 0.000 0.979 183 E CA -0.371 55.900 56.400 -0.215 0.000 1.092 183 E CB 0.878 30.479 29.700 -0.166 0.000 1.049 183 E HN 0.261 nan 8.360 nan 0.000 0.487 184 L N 2.057 123.109 121.223 -0.284 0.000 2.453 184 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 184 L C 0.839 177.632 176.870 -0.128 0.000 1.182 184 L CA 0.414 55.129 54.840 -0.209 0.000 0.858 184 L CB 0.313 42.225 42.059 -0.245 0.000 1.120 184 L HN 0.107 nan 8.230 nan 0.000 0.474 185 E N 1.813 121.954 120.200 -0.099 0.000 2.280 185 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 185 E C 0.561 177.113 176.600 -0.079 0.000 1.064 185 E CA -0.645 55.705 56.400 -0.083 0.000 0.900 185 E CB 1.618 31.277 29.700 -0.069 0.000 1.123 185 E HN 0.453 nan 8.360 nan 0.000 0.418 186 L N 2.891 124.058 121.223 -0.094 0.000 2.013 186 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 186 L C 1.920 178.759 176.870 -0.052 0.000 1.073 186 L CA 1.947 56.730 54.840 -0.095 0.000 0.753 186 L CB -0.464 41.522 42.059 -0.122 0.000 0.890 186 L HN 0.546 nan 8.230 nan 0.000 0.432 187 E N -0.121 120.053 120.200 -0.042 0.000 2.118 187 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 187 E C 1.907 178.515 176.600 0.014 0.000 0.992 187 E CA 1.420 57.810 56.400 -0.017 0.000 0.804 187 E CB -0.365 29.319 29.700 -0.027 0.000 0.741 187 E HN 0.608 nan 8.360 nan 0.000 0.458 188 D N 0.498 120.894 120.400 -0.006 0.000 2.097 188 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 188 D C 1.857 178.195 176.300 0.062 0.000 0.989 188 D CA 1.524 55.535 54.000 0.019 0.000 0.827 188 D CB -0.350 40.429 40.800 -0.036 0.000 0.966 188 D HN 0.168 nan 8.370 nan 0.000 0.456 189 A N 0.789 123.623 122.820 0.024 0.000 1.902 189 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 189 A C 2.392 180.006 177.584 0.050 0.000 1.181 189 A CA 0.900 52.962 52.037 0.042 0.000 0.623 189 A CB -0.728 18.291 19.000 0.031 0.000 0.818 189 A HN 0.201 nan 8.150 nan 0.000 0.443 190 I N -1.353 119.242 120.570 0.042 0.000 2.226 190 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 190 I C 2.523 178.689 176.117 0.080 0.000 1.100 190 I CA 1.892 63.217 61.300 0.042 0.000 1.374 190 I CB -0.549 37.466 38.000 0.026 0.000 1.057 190 I HN 0.564 nan 8.210 nan 0.000 0.413 191 H N 1.674 120.755 119.070 0.019 0.000 2.270 191 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 191 H C 2.188 177.558 175.328 0.070 0.000 1.077 191 H CA 2.044 58.116 56.048 0.040 0.000 1.294 191 H CB -0.169 29.607 29.762 0.024 0.000 1.371 191 H HN 0.149 nan 8.280 nan 0.000 0.491 192 I N 0.430 121.016 120.570 0.027 0.000 2.248 192 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 192 I C 2.680 178.806 176.117 0.015 0.000 1.107 192 I CA 1.181 62.471 61.300 -0.016 0.000 1.373 192 I CB -1.009 36.991 38.000 -0.000 0.000 1.055 192 I HN 0.449 nan 8.210 nan 0.000 0.418 193 A N 1.428 124.265 122.820 0.029 0.000 1.877 193 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 193 A C 2.352 179.982 177.584 0.077 0.000 1.186 193 A CA 1.372 53.438 52.037 0.048 0.000 0.620 193 A CB -0.834 18.188 19.000 0.036 0.000 0.822 193 A HN 0.382 nan 8.150 nan 0.000 0.443 194 L N -0.653 120.610 121.223 0.065 0.000 2.046 194 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 194 L C 2.602 179.564 176.870 0.154 0.000 1.077 194 L CA 1.041 55.977 54.840 0.159 0.000 0.747 194 L CB -0.545 41.581 42.059 0.112 0.000 0.896 194 L HN 0.389 nan 8.230 nan 0.000 0.432 195 L N -0.895 120.334 121.223 0.010 0.000 2.017 195 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 195 L C 2.659 179.542 176.870 0.022 0.000 1.073 195 L CA 1.661 56.494 54.840 -0.011 0.000 0.745 195 L CB -0.963 41.133 42.059 0.062 0.000 0.894 195 L HN 0.271 nan 8.230 nan 0.000 0.432 196 T N 0.263 114.942 114.554 0.208 0.000 2.720 196 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 196 T C 1.824 176.543 174.700 0.031 0.000 1.037 196 T CA 1.313 63.543 62.100 0.218 0.000 1.144 196 T CB -0.302 68.710 68.868 0.239 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.444 197 L N 1.180 122.436 121.223 0.055 0.000 2.201 197 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 197 L C 2.341 179.135 176.870 -0.126 0.000 1.105 197 L CA 1.597 56.477 54.840 0.067 0.000 0.775 197 L CB -0.533 41.672 42.059 0.242 0.000 0.913 197 L HN 0.116 nan 8.230 nan 0.000 0.440 198 K N -0.638 119.489 120.400 -0.454 0.000 2.057 198 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 198 K C 1.743 178.033 176.600 -0.516 0.000 1.049 198 K CA 1.418 57.099 56.287 -1.009 0.000 0.931 198 K CB 0.023 31.946 32.500 -0.963 0.000 0.714 198 K HN 0.258 nan 8.250 nan 0.000 0.440 199 E N 0.835 120.825 120.200 -0.349 0.000 2.267 199 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 199 E C 0.690 177.180 176.600 -0.183 0.000 0.998 199 E CA 0.503 56.746 56.400 -0.263 0.000 0.830 199 E CB -0.010 29.530 29.700 -0.265 0.000 0.751 199 E HN 0.193 nan 8.360 nan 0.000 0.491 203 E N 2.275 122.460 120.200 -0.025 0.000 2.042 203 E HA 0.208 4.558 4.350 -0.000 0.000 0.189 203 E C 1.494 178.088 176.600 -0.011 0.000 0.974 203 E CA 1.414 57.798 56.400 -0.028 0.000 0.806 203 E CB 0.067 29.756 29.700 -0.019 0.000 0.769 203 E HN 0.853 nan 8.360 nan 0.000 0.451 204 G N 0.341 109.150 108.800 0.015 0.000 3.182 204 G HA2 0.097 4.057 3.960 -0.000 0.000 0.167 204 G HA3 0.097 4.057 3.960 -0.000 0.000 0.167 204 G C -0.215 174.722 174.900 0.061 0.000 1.537 204 G CA -0.542 44.575 45.100 0.027 0.000 1.046 204 G HN -0.078 nan 8.290 nan 0.000 0.580 205 E N -0.119 120.120 120.200 0.065 0.000 2.452 205 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 205 E C -1.468 175.233 176.600 0.168 0.000 0.987 205 E CA 0.244 56.696 56.400 0.088 0.000 0.926 205 E CB 1.136 30.864 29.700 0.046 0.000 0.934 205 E HN 0.175 nan 8.360 nan 0.000 0.452 206 F N 4.682 124.622 119.950 -0.018 0.000 2.691 206 F HA 0.204 4.731 4.527 -0.000 0.000 0.371 206 F C -0.678 175.113 175.800 -0.015 0.000 1.159 206 F CA -0.669 57.319 58.000 -0.020 0.000 1.174 206 F CB 0.184 39.169 39.000 -0.026 0.000 1.419 206 F HN 0.393 nan 8.300 nan 0.000 0.514 207 N N 0.454 118.989 118.700 -0.275 0.000 2.972 207 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 207 N C 0.666 176.019 175.510 -0.262 0.000 1.478 207 N CA -0.627 52.275 53.050 -0.246 0.000 0.841 207 N CB 0.589 39.018 38.487 -0.096 0.000 1.512 207 N HN 0.172 nan 8.380 nan 0.000 0.548 208 G N -1.531 107.161 108.800 -0.180 0.000 2.653 208 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 208 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 208 G C -0.328 174.513 174.900 -0.099 0.000 1.138 208 G CA 0.513 45.528 45.100 -0.141 0.000 0.782 208 G HN 0.655 nan 8.290 nan 0.000 0.535 209 D N 0.393 120.740 120.400 -0.089 0.000 2.643 209 D HA 0.182 4.822 4.640 -0.000 0.000 0.244 209 D C 0.606 176.876 176.300 -0.050 0.000 1.257 209 D CA -0.637 53.331 54.000 -0.053 0.000 0.831 209 D CB 0.677 41.456 40.800 -0.035 0.000 1.043 209 D HN 0.071 nan 8.370 nan 0.000 0.488 210 I N 1.646 122.135 120.570 -0.135 0.000 2.933 210 I HA -0.332 3.838 4.170 -0.000 0.000 0.225 210 I C 0.774 176.839 176.117 -0.087 0.000 0.925 210 I CA 1.217 62.435 61.300 -0.137 0.000 2.504 210 I CB 0.152 37.980 38.000 -0.286 0.000 0.768 210 I HN 0.097 nan 8.210 nan 0.000 0.370 211 E N 5.979 126.149 120.200 -0.051 0.000 2.199 211 E HA 0.749 5.099 4.350 -0.000 0.000 0.265 211 E C -1.450 175.136 176.600 -0.023 0.000 0.882 211 E CA -0.825 55.562 56.400 -0.022 0.000 0.759 211 E CB 1.295 31.001 29.700 0.011 0.000 1.148 211 E HN 0.556 nan 8.360 nan 0.000 0.412 212 L N 3.520 124.724 121.223 -0.031 0.000 2.493 212 L HA 0.860 5.200 4.340 -0.000 0.000 0.265 212 L C -1.690 175.136 176.870 -0.072 0.000 0.954 212 L CA -0.420 54.395 54.840 -0.041 0.000 0.844 212 L CB 1.734 43.764 42.059 -0.050 0.000 1.302 212 L HN 0.725 nan 8.230 nan 0.000 0.405 213 A N 4.868 127.627 122.820 -0.101 0.000 2.479 213 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 213 A C -1.212 176.231 177.584 -0.234 0.000 1.121 213 A CA -0.639 51.249 52.037 -0.248 0.000 0.743 213 A CB 1.835 20.604 19.000 -0.385 0.000 1.323 213 A HN 0.782 nan 8.150 nan 0.000 0.415 214 I N -1.849 118.523 120.570 -0.330 0.000 2.969 214 I HA 0.721 4.891 4.170 -0.000 0.000 0.307 214 I C -1.644 174.364 176.117 -0.180 0.000 1.149 214 I CA -1.082 60.102 61.300 -0.194 0.000 1.008 214 I CB 2.006 39.922 38.000 -0.139 0.000 1.232 214 I HN 0.279 nan 8.210 nan 0.000 0.435 215 I N 3.619 124.178 120.570 -0.018 0.000 2.354 215 I HA 0.736 4.906 4.170 -0.000 0.000 0.286 215 I C 0.550 176.764 176.117 0.161 0.000 1.007 215 I CA -0.262 61.126 61.300 0.146 0.000 1.167 215 I CB 0.307 38.499 38.000 0.320 0.000 1.320 215 I HN 1.001 nan 8.210 nan 0.000 0.458 216 G N 5.316 114.204 108.800 0.146 0.000 3.265 216 G HA2 0.299 4.259 3.960 -0.000 0.000 0.171 216 G HA3 0.299 4.259 3.960 -0.000 0.000 0.171 216 G C -0.726 174.261 174.900 0.146 0.000 1.110 216 G CA -0.294 44.871 45.100 0.108 0.000 0.855 216 G HN 0.351 nan 8.290 nan 0.000 0.658 217 D N 0.742 121.178 120.400 0.062 0.000 2.357 217 D HA 0.460 5.100 4.640 -0.000 0.000 0.242 217 D C 1.093 177.403 176.300 0.018 0.000 1.153 217 D CA 1.398 55.418 54.000 0.033 0.000 0.918 217 D CB 0.589 41.400 40.800 0.018 0.000 1.181 217 D HN 0.978 nan 8.370 nan 0.000 0.435 218 G N 1.243 110.071 108.800 0.048 0.000 2.992 218 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.340 218 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.340 218 G C -2.478 172.454 174.900 0.053 0.000 1.539 218 G CA -0.867 44.263 45.100 0.049 0.000 0.997 218 G HN 0.462 nan 8.290 nan 0.000 0.561 219 P HA 0.264 nan 4.420 nan 0.000 0.275 219 P C 0.411 177.763 177.300 0.087 0.000 1.228 219 P CA -0.264 62.877 63.100 0.070 0.000 0.786 219 P CB 1.094 32.844 31.700 0.083 0.000 0.927 220 R N 0.916 121.479 120.500 0.106 0.000 2.254 220 R HA 0.168 4.508 4.340 -0.000 0.000 0.195 220 R C 0.790 177.179 176.300 0.148 0.000 0.957 220 R CA -0.024 56.138 56.100 0.104 0.000 1.024 220 R CB -0.072 30.279 30.300 0.084 0.000 0.952 220 R HN 0.456 nan 8.270 nan 0.000 0.484 221 F N 1.909 121.879 119.950 0.033 0.000 2.456 221 F HA 0.254 4.781 4.527 -0.000 0.000 0.358 221 F C -0.012 175.803 175.800 0.025 0.000 1.095 221 F CA -0.080 57.942 58.000 0.036 0.000 1.216 221 F CB 0.553 39.564 39.000 0.018 0.000 1.125 221 F HN -0.270 nan 8.300 nan 0.000 0.549 222 R N 6.085 126.236 120.500 -0.582 0.000 2.515 222 R HA 0.212 4.552 4.340 -0.000 0.000 0.278 222 R C -1.557 174.442 176.300 -0.502 0.000 1.107 222 R CA -0.906 55.001 56.100 -0.322 0.000 0.945 222 R CB 1.451 31.681 30.300 -0.116 0.000 1.219 222 R HN 0.768 nan 8.270 nan 0.000 0.434 223 K N 5.032 125.274 120.400 -0.263 0.000 2.205 223 K HA 0.313 4.633 4.320 -0.000 0.000 0.279 223 K C -0.327 176.220 176.600 -0.088 0.000 1.027 223 K CA -0.417 55.776 56.287 -0.158 0.000 0.932 223 K CB 0.758 33.287 32.500 0.049 0.000 1.032 223 K HN 0.495 nan 8.250 nan 0.000 0.466 224 L N 2.855 124.027 121.223 -0.086 0.000 2.418 224 L HA 0.190 4.530 4.340 -0.000 0.000 0.265 224 L C 0.917 177.766 176.870 -0.035 0.000 1.143 224 L CA -0.520 54.285 54.840 -0.059 0.000 0.809 224 L CB 1.132 43.153 42.059 -0.063 0.000 1.124 224 L HN 0.806 nan 8.230 nan 0.000 0.456 225 T N -2.309 112.228 114.554 -0.028 0.000 2.918 225 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 225 T C 1.122 175.804 174.700 -0.030 0.000 1.001 225 T CA -0.242 61.846 62.100 -0.020 0.000 1.041 225 T CB 1.721 70.582 68.868 -0.013 0.000 1.028 225 T HN 0.620 nan 8.240 nan 0.000 0.511 226 S N 0.558 116.241 115.700 -0.028 0.000 2.368 226 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 226 S C 2.060 176.636 174.600 -0.041 0.000 1.044 226 S CA 2.225 60.401 58.200 -0.040 0.000 1.062 226 S CB -0.816 62.365 63.200 -0.030 0.000 0.931 226 S HN 0.863 nan 8.310 nan 0.000 0.440 227 Q N 1.042 120.825 119.800 -0.028 0.000 2.061 227 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 227 Q C 1.911 177.895 176.000 -0.026 0.000 0.984 227 Q CA 2.354 58.143 55.803 -0.024 0.000 0.846 227 Q CB -0.617 28.111 28.738 -0.016 0.000 0.902 227 Q HN 0.758 nan 8.270 nan 0.000 0.421 228 E N -0.339 119.845 120.200 -0.027 0.000 2.160 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 228 E C 1.927 178.507 176.600 -0.033 0.000 0.991 228 E CA 1.219 57.603 56.400 -0.027 0.000 0.810 228 E CB -0.152 29.531 29.700 -0.028 0.000 0.742 228 E HN 0.467 nan 8.360 nan 0.000 0.466 229 I N 1.416 121.957 120.570 -0.048 0.000 2.233 229 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 229 I C 1.903 177.984 176.117 -0.061 0.000 1.093 229 I CA 0.818 62.078 61.300 -0.066 0.000 1.380 229 I CB -0.703 37.233 38.000 -0.107 0.000 1.067 229 I HN 0.102 nan 8.210 nan 0.000 0.413 230 N N 1.420 120.085 118.700 -0.058 0.000 2.149 230 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 230 N C 1.371 176.871 175.510 -0.016 0.000 1.019 230 N CA 1.412 54.436 53.050 -0.043 0.000 0.857 230 N CB -0.423 38.042 38.487 -0.036 0.000 0.997 230 N HN 0.386 nan 8.380 nan 0.000 0.426 231 D N 0.770 121.162 120.400 -0.013 0.000 2.149 231 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 231 D C 1.828 178.134 176.300 0.010 0.000 0.990 231 D CA 0.889 54.888 54.000 -0.002 0.000 0.839 231 D CB -0.095 40.701 40.800 -0.006 0.000 0.948 231 D HN 0.352 nan 8.370 nan 0.000 0.460 232 R N -0.057 120.450 120.500 0.013 0.000 2.200 232 R HA 0.150 4.490 4.340 -0.000 0.000 0.208 232 R C 2.375 178.718 176.300 0.070 0.000 1.033 232 R CA 0.032 56.158 56.100 0.042 0.000 1.000 232 R CB 0.037 30.362 30.300 0.042 0.000 0.906 232 R HN 0.193 nan 8.270 nan 0.000 0.462 233 L N 0.597 121.846 121.223 0.043 0.000 2.291 233 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 233 L C 1.703 178.620 176.870 0.078 0.000 1.120 233 L CA 1.169 56.051 54.840 0.069 0.000 0.799 233 L CB -0.129 41.947 42.059 0.028 0.000 0.925 233 L HN 0.207 nan 8.230 nan 0.000 0.446 234 E N 0.243 120.475 120.200 0.053 0.000 2.208 234 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 234 E C 1.651 178.284 176.600 0.056 0.000 0.988 234 E CA 0.901 57.328 56.400 0.046 0.000 0.828 234 E CB -0.006 29.711 29.700 0.027 0.000 0.763 234 E HN 0.415 nan 8.360 nan 0.000 0.478 235 A N 1.324 124.185 122.820 0.068 0.000 2.411 235 A HA 0.104 4.424 4.320 -0.000 0.000 0.251 235 A C 0.603 178.279 177.584 0.153 0.000 1.317 235 A CA -0.254 51.825 52.037 0.070 0.000 0.904 235 A CB -0.070 18.951 19.000 0.034 0.000 0.993 235 A HN 0.094 nan 8.150 nan 0.000 0.504 236 L N 0.000 121.322 121.223 0.164 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.964 54.840 0.207 0.000 0.813 236 L CB 0.000 42.140 42.059 0.136 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502