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 1aqk_1_L DATA FIRST_RESID 2 DATA SEQUENCE NVLTQPPSVS GAPGQRVTIS cTGSNSNIGA GFTVHWYQHL PGTAPKLLIF DATA SEQUENCE ANTNRPSGVP DRFSGSKSGT SASLAITGLQ AEDEADYYcQ SYDSSLSARF DATA SEQUENCE GGGTRLTVLG QPKAAPSVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADSSPVNA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HKSYScQVTH DATA SEQUENCE EGSTVEKTVA PAECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.497 175.510 -0.021 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 2 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 3 V N -1.073 118.833 119.914 -0.013 0.000 3.182 3 V HA 0.738 4.857 4.120 -0.002 0.000 0.308 3 V C -1.685 174.403 176.094 -0.009 0.000 1.240 3 V CA -0.943 61.352 62.300 -0.009 0.000 1.063 3 V CB 2.009 33.835 31.823 0.006 0.000 1.076 3 V HN 0.629 nan 8.190 nan 0.000 0.446 4 L N 2.489 123.710 121.223 -0.004 0.000 2.376 4 L HA 0.589 4.928 4.340 -0.002 0.000 0.275 4 L C -0.436 176.449 176.870 0.025 0.000 0.987 4 L CA -0.305 54.533 54.840 -0.003 0.000 0.828 4 L CB 2.095 44.132 42.059 -0.036 0.000 1.249 4 L HN 0.554 nan 8.230 nan 0.000 0.409 5 T N 2.216 116.789 114.554 0.032 0.000 2.867 5 T HA 0.498 4.847 4.350 -0.002 0.000 0.282 5 T C -0.480 174.257 174.700 0.062 0.000 1.000 5 T CA -0.476 61.652 62.100 0.047 0.000 1.042 5 T CB 1.741 70.634 68.868 0.041 0.000 0.973 5 T HN 0.486 nan 8.240 nan 0.000 0.465 6 Q N 1.985 121.829 119.800 0.072 0.000 2.359 6 Q HA 0.391 4.730 4.340 -0.002 0.000 0.274 6 Q C -2.610 173.436 176.000 0.075 0.000 1.074 6 Q CA -2.240 53.619 55.803 0.094 0.000 0.810 6 Q CB 2.450 31.250 28.738 0.103 0.000 1.342 6 Q HN 0.363 nan 8.270 nan 0.000 0.427 7 P HA 0.083 nan 4.420 nan 0.000 0.271 7 P C -2.276 175.055 177.300 0.052 0.000 1.216 7 P CA -1.145 61.988 63.100 0.056 0.000 0.771 7 P CB 0.560 32.290 31.700 0.050 0.000 0.864 8 P HA -0.118 nan 4.420 nan 0.000 0.216 8 P C 0.310 177.633 177.300 0.038 0.000 1.150 8 P CA 1.552 64.674 63.100 0.037 0.000 0.837 8 P CB 0.104 31.823 31.700 0.031 0.000 0.786 9 S N -2.007 113.715 115.700 0.037 0.000 2.570 9 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 9 S C -0.855 173.766 174.600 0.035 0.000 1.149 9 S CA -0.743 57.482 58.200 0.041 0.000 0.837 9 S CB 2.175 65.397 63.200 0.036 0.000 1.124 9 S HN 0.034 nan 8.310 nan 0.000 0.465 10 V N -1.691 118.246 119.914 0.038 0.000 3.087 10 V HA 0.974 5.093 4.120 -0.002 0.000 0.306 10 V C -0.586 175.522 176.094 0.023 0.000 1.187 10 V CA -0.367 61.946 62.300 0.021 0.000 0.999 10 V CB 1.342 33.167 31.823 0.003 0.000 1.049 10 V HN 1.137 nan 8.190 nan 0.000 0.431 11 S N 0.892 116.599 115.700 0.012 0.000 2.632 11 S HA 1.032 5.501 4.470 -0.002 0.000 0.289 11 S C -0.202 174.400 174.600 0.003 0.000 1.115 11 S CA 0.165 58.376 58.200 0.019 0.000 0.889 11 S CB 1.780 64.994 63.200 0.024 0.000 1.116 11 S HN 2.187 nan 8.310 nan 0.000 0.486 12 G N 0.348 109.153 108.800 0.009 0.000 2.547 12 G HA2 0.659 4.618 3.960 -0.002 0.000 0.291 12 G HA3 0.659 4.618 3.960 -0.002 0.000 0.291 12 G C -1.438 173.465 174.900 0.005 0.000 1.471 12 G CA -0.023 45.074 45.100 -0.005 0.000 0.798 12 G HN 0.969 nan 8.290 nan 0.000 0.504 13 A N 0.501 123.319 122.820 -0.003 0.000 2.294 13 A HA 0.965 5.284 4.320 -0.002 0.000 0.330 13 A C -2.455 175.124 177.584 -0.009 0.000 1.133 13 A CA -1.586 50.453 52.037 0.003 0.000 0.836 13 A CB 0.797 19.800 19.000 0.005 0.000 1.190 13 A HN 0.487 nan 8.150 nan 0.000 0.492 14 P HA 0.138 nan 4.420 nan 0.000 0.266 14 P C 1.112 178.398 177.300 -0.023 0.000 1.186 14 P CA 1.898 64.990 63.100 -0.013 0.000 0.767 14 P CB 0.354 32.050 31.700 -0.008 0.000 0.820 15 G N 0.583 109.363 108.800 -0.034 0.000 2.302 15 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.263 15 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.263 15 G C 0.407 175.278 174.900 -0.049 0.000 0.995 15 G CA 0.863 45.939 45.100 -0.041 0.000 0.622 15 G HN 0.873 nan 8.290 nan 0.000 0.538 16 Q N -0.001 119.771 119.800 -0.047 0.000 2.247 16 Q HA 0.624 4.963 4.340 -0.002 0.000 0.184 16 Q C 0.397 176.351 176.000 -0.077 0.000 1.067 16 Q CA -0.486 55.285 55.803 -0.053 0.000 1.115 16 Q CB 0.693 29.407 28.738 -0.040 0.000 1.147 16 Q HN 0.484 nan 8.270 nan 0.000 0.599 17 R N 0.056 120.510 120.500 -0.077 0.000 2.686 17 R HA 0.570 4.909 4.340 -0.002 0.000 0.286 17 R C -1.352 174.891 176.300 -0.096 0.000 0.969 17 R CA -0.515 55.524 56.100 -0.102 0.000 0.898 17 R CB 2.055 32.297 30.300 -0.096 0.000 1.183 17 R HN 0.649 nan 8.270 nan 0.000 0.456 18 V N -0.841 118.998 119.914 -0.125 0.000 3.141 18 V HA 0.706 4.825 4.120 -0.002 0.000 0.312 18 V C -0.729 175.278 176.094 -0.144 0.000 1.157 18 V CA -0.714 61.517 62.300 -0.115 0.000 1.041 18 V CB 2.013 33.770 31.823 -0.110 0.000 1.071 18 V HN 0.753 nan 8.190 nan 0.000 0.441 19 T N 1.756 116.237 114.554 -0.121 0.000 2.876 19 T HA 0.769 5.117 4.350 -0.002 0.000 0.289 19 T C -0.946 173.686 174.700 -0.114 0.000 1.014 19 T CA -0.250 61.770 62.100 -0.132 0.000 0.986 19 T CB 1.214 70.031 68.868 -0.085 0.000 1.021 19 T HN 0.672 nan 8.240 nan 0.000 0.458 20 I N 3.307 123.788 120.570 -0.148 0.000 2.410 20 I HA 0.339 4.508 4.170 -0.002 0.000 0.286 20 I C 0.465 176.631 176.117 0.081 0.000 1.009 20 I CA -0.612 60.660 61.300 -0.047 0.000 1.111 20 I CB 1.836 39.790 38.000 -0.077 0.000 1.262 20 I HN 0.607 nan 8.210 nan 0.000 0.443 21 S N 4.124 119.910 115.700 0.144 0.000 2.652 21 S HA 0.577 5.046 4.470 -0.002 0.000 0.270 21 S C -0.458 174.322 174.600 0.299 0.000 1.243 21 S CA -0.727 57.599 58.200 0.211 0.000 0.999 21 S CB 1.984 65.257 63.200 0.122 0.000 0.973 21 S HN 0.716 nan 8.310 nan 0.000 0.544 22 c N 2.384 121.146 118.600 0.268 0.000 2.442 22 c HA 0.670 5.239 4.570 -0.002 0.000 0.335 22 c C -0.442 173.703 174.090 0.093 0.000 1.134 22 c CA -0.192 56.227 56.329 0.150 0.000 1.344 22 c CB -0.065 42.473 42.510 0.047 0.000 1.956 22 c HN 0.951 nan 8.230 nan 0.000 0.438 23 T N 5.124 119.716 114.554 0.064 0.000 2.758 23 T HA 0.696 5.045 4.350 -0.002 0.000 0.285 23 T C 0.589 175.307 174.700 0.031 0.000 0.981 23 T CA 0.034 62.164 62.100 0.051 0.000 0.965 23 T CB 1.544 70.442 68.868 0.050 0.000 0.927 23 T HN 1.004 nan 8.240 nan 0.000 0.448 24 G N 1.714 110.531 108.800 0.029 0.000 3.211 24 G HA2 0.810 4.769 3.960 -0.002 0.000 0.167 24 G HA3 0.810 4.769 3.960 -0.002 0.000 0.167 24 G C -0.498 174.419 174.900 0.028 0.000 1.212 24 G CA -0.404 44.708 45.100 0.019 0.000 0.928 24 G HN 0.888 nan 8.290 nan 0.000 0.607 25 S N -2.360 113.359 115.700 0.033 0.000 2.794 25 S HA 0.315 4.784 4.470 -0.002 0.000 0.299 25 S C 0.511 175.142 174.600 0.051 0.000 1.179 25 S CA -0.418 57.804 58.200 0.037 0.000 0.838 25 S CB 1.075 64.293 63.200 0.030 0.000 1.206 25 S HN 0.452 nan 8.310 nan 0.000 0.523 26 N N 0.593 119.321 118.700 0.047 0.000 2.513 26 N HA -0.104 4.635 4.740 -0.002 0.000 0.187 26 N C 1.182 176.741 175.510 0.081 0.000 1.056 26 N CA 1.315 54.398 53.050 0.054 0.000 0.907 26 N CB -0.184 38.328 38.487 0.041 0.000 0.954 26 N HN 0.681 nan 8.380 nan 0.000 0.445 27 S N -0.594 115.157 115.700 0.085 0.000 2.503 27 S HA 0.055 4.524 4.470 -0.002 0.000 0.215 27 S C 0.959 175.670 174.600 0.185 0.000 1.003 27 S CA -0.070 58.201 58.200 0.118 0.000 0.910 27 S CB 0.158 63.401 63.200 0.072 0.000 0.790 27 S HN 0.383 nan 8.310 nan 0.000 0.514 28 N N 2.202 120.996 118.700 0.157 0.000 2.690 28 N HA 0.357 5.096 4.740 -0.002 0.000 0.187 28 N C 1.359 177.058 175.510 0.316 0.000 1.295 28 N CA -0.180 53.001 53.050 0.217 0.000 1.100 28 N CB -0.780 37.708 38.487 0.002 0.000 1.336 28 N HN 0.083 nan 8.380 nan 0.000 0.458 29 I N 0.899 121.564 120.570 0.157 0.000 2.147 29 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 29 I C 2.262 178.440 176.117 0.101 0.000 1.059 29 I CA 2.090 63.461 61.300 0.117 0.000 1.320 29 I CB -1.074 36.963 38.000 0.061 0.000 1.021 29 I HN 0.557 nan 8.210 nan 0.000 0.415 30 G N 0.117 108.971 108.800 0.091 0.000 2.470 30 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.220 30 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.220 30 G C 1.493 176.419 174.900 0.043 0.000 1.121 30 G CA 0.672 45.807 45.100 0.059 0.000 0.766 30 G HN 0.549 nan 8.290 nan 0.000 0.553 31 A N -0.585 122.279 122.820 0.074 0.000 2.337 31 A HA 0.524 4.843 4.320 -0.002 0.000 0.227 31 A C 1.882 179.350 177.584 -0.192 0.000 1.259 31 A CA 1.076 53.098 52.037 -0.025 0.000 0.870 31 A CB -0.356 18.676 19.000 0.054 0.000 0.927 31 A HN 1.442 nan 8.150 nan 0.000 0.497 32 G N -1.408 107.322 108.800 -0.117 0.000 2.232 32 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.226 32 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.226 32 G C 0.074 174.853 174.900 -0.201 0.000 0.996 32 G CA -0.060 44.931 45.100 -0.183 0.000 0.626 32 G HN 0.348 nan 8.290 nan 0.000 0.509 33 F N 2.183 122.138 119.950 0.009 0.000 2.563 33 F HA 0.490 5.016 4.527 -0.002 0.000 0.363 33 F C 1.452 177.259 175.800 0.012 0.000 1.123 33 F CA 0.811 58.824 58.000 0.022 0.000 1.307 33 F CB 0.784 39.834 39.000 0.083 0.000 1.115 33 F HN 0.128 nan 8.300 nan 0.000 0.592 34 T N 1.480 116.153 114.554 0.198 0.000 2.847 34 T HA 0.621 4.969 4.350 -0.002 0.000 0.279 34 T C -0.648 173.985 174.700 -0.111 0.000 0.984 34 T CA -0.696 61.432 62.100 0.046 0.000 0.988 34 T CB 0.962 69.867 68.868 0.061 0.000 1.040 34 T HN 0.334 nan 8.240 nan 0.000 0.528 35 V N 2.805 122.589 119.914 -0.217 0.000 2.604 35 V HA 0.504 4.623 4.120 -0.002 0.000 0.305 35 V C -0.721 175.137 176.094 -0.394 0.000 1.043 35 V CA -0.816 61.273 62.300 -0.352 0.000 0.888 35 V CB 1.503 33.207 31.823 -0.199 0.000 0.995 35 V HN 1.073 nan 8.190 nan 0.000 0.429 36 H N 1.821 120.796 119.070 -0.159 0.000 2.679 36 H HA 0.601 5.156 4.556 -0.002 0.000 0.367 36 H C -1.573 173.513 175.328 -0.402 0.000 1.162 36 H CA -0.569 55.388 56.048 -0.151 0.000 1.181 36 H CB 1.927 31.613 29.762 -0.128 0.000 1.693 36 H HN 0.596 nan 8.280 nan 0.000 0.538 37 W N 1.370 122.597 121.300 -0.121 0.000 2.785 37 W HA 0.463 5.122 4.660 -0.001 0.000 0.333 37 W C -1.365 174.969 176.519 -0.308 0.000 1.062 37 W CA -0.562 56.751 57.345 -0.054 0.000 1.233 37 W CB 1.238 30.736 29.460 0.063 0.000 1.413 37 W HN 0.453 nan 8.180 nan 0.000 0.489 38 Y N 1.153 121.739 120.300 0.477 0.000 2.477 38 Y HA 0.372 4.921 4.550 -0.002 0.000 0.347 38 Y C -0.072 176.014 175.900 0.310 0.000 0.981 38 Y CA -1.368 56.931 58.100 0.331 0.000 1.033 38 Y CB 2.159 40.789 38.460 0.284 0.000 1.245 38 Y HN 0.320 nan 8.280 nan 0.000 0.455 39 Q N 2.397 122.360 119.800 0.272 0.000 2.274 39 Q HA 0.470 4.809 4.340 -0.002 0.000 0.260 39 Q C -1.839 174.221 176.000 0.101 0.000 0.974 39 Q CA -0.761 55.034 55.803 -0.013 0.000 0.876 39 Q CB 1.393 30.062 28.738 -0.115 0.000 1.297 39 Q HN 0.841 nan 8.270 nan 0.000 0.446 40 H N 3.089 122.084 119.070 -0.124 0.000 2.947 40 H HA 0.393 4.948 4.556 -0.002 0.000 0.354 40 H C -2.191 173.123 175.328 -0.022 0.000 1.085 40 H CA -0.561 55.486 56.048 -0.001 0.000 1.253 40 H CB 1.320 31.173 29.762 0.152 0.000 1.757 40 H HN 0.678 nan 8.280 nan 0.000 0.523 41 L N 8.086 129.194 121.223 -0.191 0.000 2.318 41 L HA 0.431 4.770 4.340 -0.002 0.000 0.277 41 L C -1.798 174.781 176.870 -0.484 0.000 1.008 41 L CA -2.027 52.629 54.840 -0.306 0.000 0.846 41 L CB 1.704 43.702 42.059 -0.102 0.000 1.220 41 L HN 0.482 nan 8.230 nan 0.000 0.423 42 P HA -0.202 nan 4.420 nan 0.000 0.219 42 P C 1.104 178.370 177.300 -0.057 0.000 1.151 42 P CA 1.526 64.406 63.100 -0.368 0.000 0.850 42 P CB -0.013 31.568 31.700 -0.199 0.000 0.784 43 G N -1.664 107.100 108.800 -0.059 0.000 3.234 43 G HA2 0.151 4.110 3.960 -0.002 0.000 0.221 43 G HA3 0.151 4.110 3.960 -0.002 0.000 0.221 43 G C -0.134 174.782 174.900 0.026 0.000 1.229 43 G CA 0.262 45.357 45.100 -0.008 0.000 0.909 43 G HN 0.310 nan 8.290 nan 0.000 0.510 44 T N -2.013 112.589 114.554 0.080 0.000 2.762 44 T HA 0.669 5.018 4.350 -0.002 0.000 0.301 44 T C -0.377 174.433 174.700 0.184 0.000 1.299 44 T CA -0.345 61.819 62.100 0.106 0.000 1.005 44 T CB 1.653 70.577 68.868 0.093 0.000 1.377 44 T HN 0.314 nan 8.240 nan 0.000 0.504 45 A N 1.185 124.053 122.820 0.080 0.000 2.286 45 A HA 0.808 5.127 4.320 -0.002 0.000 0.286 45 A C -2.461 175.093 177.584 -0.050 0.000 1.097 45 A CA -1.488 50.537 52.037 -0.019 0.000 0.821 45 A CB -0.711 18.270 19.000 -0.032 0.000 1.076 45 A HN 0.607 nan 8.150 nan 0.000 0.490 46 P HA 0.303 nan 4.420 nan 0.000 0.271 46 P C -0.760 176.571 177.300 0.052 0.000 1.244 46 P CA -0.141 62.872 63.100 -0.145 0.000 0.793 46 P CB 0.390 31.909 31.700 -0.302 0.000 0.984 47 K N 1.091 121.583 120.400 0.153 0.000 2.397 47 K HA 0.433 4.752 4.320 -0.002 0.000 0.253 47 K C -1.132 175.598 176.600 0.217 0.000 0.932 47 K CA -0.912 55.462 56.287 0.145 0.000 0.795 47 K CB 0.780 33.324 32.500 0.074 0.000 1.159 47 K HN 0.202 nan 8.250 nan 0.000 0.424 48 L N 5.449 126.779 121.223 0.178 0.000 2.410 48 L HA 0.144 4.483 4.340 -0.002 0.000 0.273 48 L C -0.253 176.619 176.870 0.003 0.000 1.144 48 L CA 0.221 55.086 54.840 0.041 0.000 0.863 48 L CB 0.699 42.783 42.059 0.041 0.000 1.140 48 L HN 0.899 nan 8.230 nan 0.000 0.463 49 L N 5.662 126.870 121.223 -0.025 0.000 2.347 49 L HA 0.397 4.736 4.340 -0.002 0.000 0.196 49 L C 0.163 177.055 176.870 0.036 0.000 1.072 49 L CA 0.874 55.687 54.840 -0.045 0.000 0.817 49 L CB 0.130 42.161 42.059 -0.046 0.000 1.029 49 L HN 0.466 nan 8.230 nan 0.000 0.478 50 I N -0.516 120.130 120.570 0.127 0.000 2.686 50 I HA 0.299 4.468 4.170 -0.002 0.000 0.295 50 I C -0.973 175.317 176.117 0.287 0.000 1.114 50 I CA -0.657 60.744 61.300 0.168 0.000 1.038 50 I CB 1.853 39.980 38.000 0.212 0.000 1.238 50 I HN -0.009 nan 8.210 nan 0.000 0.420 51 F N 2.206 122.253 119.950 0.161 0.000 2.588 51 F HA 0.854 5.380 4.527 -0.001 0.000 0.314 51 F C 0.516 176.500 175.800 0.307 0.000 1.069 51 F CA -1.226 56.945 58.000 0.284 0.000 0.931 51 F CB 1.627 40.638 39.000 0.017 0.000 1.260 51 F HN 0.670 nan 8.300 nan 0.000 0.465 52 A N 3.282 126.485 122.820 0.638 0.000 2.362 52 A HA -0.211 4.108 4.320 -0.002 0.000 0.290 52 A C 0.903 178.552 177.584 0.109 0.000 1.441 52 A CA 1.011 53.234 52.037 0.310 0.000 0.743 52 A CB -2.351 16.856 19.000 0.345 0.000 1.125 52 A HN 1.343 nan 8.150 nan 0.000 0.378 53 N N -2.176 116.597 118.700 0.122 0.000 2.308 53 N HA -0.318 4.421 4.740 -0.002 0.000 0.217 53 N C 1.061 176.631 175.510 0.100 0.000 0.387 53 N CA 3.893 57.015 53.050 0.120 0.000 4.100 53 N CB -1.536 36.996 38.487 0.075 0.000 0.810 53 N HN 1.806 nan 8.380 nan 0.000 0.245 54 T N -3.669 110.887 114.554 0.003 0.000 3.058 54 T HA 0.350 4.699 4.350 -0.002 0.000 0.278 54 T C 0.003 174.619 174.700 -0.139 0.000 0.974 54 T CA -0.266 61.811 62.100 -0.038 0.000 0.893 54 T CB 0.025 68.873 68.868 -0.033 0.000 1.138 54 T HN 0.260 nan 8.240 nan 0.000 0.529 55 N N 2.114 120.625 118.700 -0.314 0.000 2.499 55 N HA 0.434 5.173 4.740 -0.002 0.000 0.281 55 N C -0.498 174.687 175.510 -0.540 0.000 1.098 55 N CA -0.692 52.004 53.050 -0.590 0.000 0.979 55 N CB 1.010 38.746 38.487 -1.253 0.000 1.121 55 N HN 0.271 nan 8.380 nan 0.000 0.466 56 R N 2.900 123.227 120.500 -0.288 0.000 2.360 56 R HA 0.420 4.759 4.340 -0.002 0.000 0.318 56 R C -2.643 173.702 176.300 0.074 0.000 0.950 56 R CA -1.722 54.339 56.100 -0.066 0.000 0.837 56 R CB 0.779 31.077 30.300 -0.003 0.000 1.165 56 R HN 0.390 nan 8.270 nan 0.000 0.458 57 P HA 0.029 nan 4.420 nan 0.000 0.270 57 P C -0.764 176.612 177.300 0.127 0.000 1.223 57 P CA -0.249 63.000 63.100 0.248 0.000 0.785 57 P CB 0.704 32.532 31.700 0.213 0.000 0.923 58 S N -0.728 115.035 115.700 0.105 0.000 2.565 58 S HA 0.515 4.984 4.470 -0.002 0.000 0.276 58 S C 1.173 175.810 174.600 0.062 0.000 1.326 58 S CA 0.213 58.456 58.200 0.072 0.000 1.045 58 S CB 0.617 63.853 63.200 0.060 0.000 0.918 58 S HN 0.977 nan 8.310 nan 0.000 0.505 59 G N 0.901 109.735 108.800 0.057 0.000 2.391 59 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.204 59 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.204 59 G C -0.079 174.855 174.900 0.056 0.000 1.012 59 G CA -0.214 44.916 45.100 0.050 0.000 0.651 59 G HN 0.967 nan 8.290 nan 0.000 0.494 60 V N 4.743 124.692 119.914 0.058 0.000 2.455 60 V HA 0.459 4.578 4.120 -0.002 0.000 0.273 60 V C -1.199 174.967 176.094 0.121 0.000 1.045 60 V CA -1.005 61.330 62.300 0.058 0.000 0.976 60 V CB 1.237 33.075 31.823 0.024 0.000 0.993 60 V HN 0.314 nan 8.190 nan 0.000 0.475 61 P HA 0.151 nan 4.420 nan 0.000 0.272 61 P C 0.517 177.952 177.300 0.225 0.000 1.230 61 P CA -0.290 62.938 63.100 0.214 0.000 0.788 61 P CB 0.835 32.677 31.700 0.237 0.000 0.949 62 D N 1.009 121.475 120.400 0.110 0.000 2.172 62 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 62 D C 1.744 178.051 176.300 0.011 0.000 0.999 62 D CA 1.458 55.489 54.000 0.051 0.000 0.856 62 D CB -0.085 40.724 40.800 0.015 0.000 0.934 62 D HN 0.367 nan 8.370 nan 0.000 0.453 63 R N -1.148 119.325 120.500 -0.045 0.000 2.249 63 R HA -0.046 4.293 4.340 -0.002 0.000 0.230 63 R C 0.304 176.391 176.300 -0.355 0.000 1.121 63 R CA 0.319 56.278 56.100 -0.236 0.000 0.997 63 R CB -0.255 29.819 30.300 -0.377 0.000 0.867 63 R HN 0.164 nan 8.270 nan 0.000 0.465 64 F N 0.668 120.589 119.950 -0.048 0.000 2.420 64 F HA 0.321 4.847 4.527 -0.001 0.000 0.342 64 F C 0.517 176.257 175.800 -0.099 0.000 1.113 64 F CA -0.608 57.344 58.000 -0.081 0.000 1.059 64 F CB 1.666 40.640 39.000 -0.044 0.000 1.128 64 F HN -0.112 nan 8.300 nan 0.000 0.475 65 S N 1.140 116.848 115.700 0.013 0.000 2.570 65 S HA 0.918 5.387 4.470 -0.002 0.000 0.270 65 S C -0.803 173.729 174.600 -0.115 0.000 1.149 65 S CA -0.838 57.339 58.200 -0.038 0.000 0.837 65 S CB 1.663 64.834 63.200 -0.049 0.000 1.124 65 S HN 0.940 nan 8.310 nan 0.000 0.465 66 G N 0.208 108.960 108.800 -0.080 0.000 2.569 66 G HA2 0.795 4.754 3.960 -0.002 0.000 0.300 66 G HA3 0.795 4.754 3.960 -0.002 0.000 0.300 66 G C -0.746 174.153 174.900 -0.002 0.000 1.269 66 G CA -0.461 44.598 45.100 -0.069 0.000 0.959 66 G HN 1.649 nan 8.290 nan 0.000 0.478 67 S N -0.397 115.326 115.700 0.039 0.000 2.638 67 S HA 0.849 5.318 4.470 -0.002 0.000 0.274 67 S C -1.266 173.390 174.600 0.094 0.000 1.157 67 S CA -0.924 57.305 58.200 0.047 0.000 0.826 67 S CB 2.691 65.900 63.200 0.016 0.000 1.139 67 S HN 0.878 nan 8.310 nan 0.000 0.474 68 K N 0.102 120.545 120.400 0.071 0.000 2.557 68 K HA 0.618 4.937 4.320 -0.002 0.000 0.261 68 K C -2.072 174.560 176.600 0.053 0.000 0.932 68 K CA -0.247 56.089 56.287 0.081 0.000 0.829 68 K CB 2.024 34.574 32.500 0.084 0.000 1.358 68 K HN 0.875 nan 8.250 nan 0.000 0.430 69 S N 1.767 117.497 115.700 0.051 0.000 2.562 69 S HA 0.582 5.050 4.470 -0.002 0.000 0.274 69 S C 0.189 174.810 174.600 0.036 0.000 1.160 69 S CA 0.741 58.962 58.200 0.036 0.000 0.933 69 S CB 0.885 64.103 63.200 0.031 0.000 1.100 69 S HN 1.213 nan 8.310 nan 0.000 0.468 70 G N 3.652 112.469 108.800 0.028 0.000 2.646 70 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.324 70 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.324 70 G C 0.766 175.686 174.900 0.034 0.000 1.195 70 G CA 1.574 46.690 45.100 0.027 0.000 0.976 70 G HN 1.958 nan 8.290 nan 0.000 0.546 71 T N -2.133 112.443 114.554 0.037 0.000 3.174 71 T HA 0.672 5.021 4.350 -0.002 0.000 0.269 71 T C 0.359 175.088 174.700 0.047 0.000 1.017 71 T CA 0.933 63.058 62.100 0.043 0.000 0.899 71 T CB 0.372 69.263 68.868 0.039 0.000 1.077 71 T HN 0.939 nan 8.240 nan 0.000 0.552 72 S N 0.674 116.406 115.700 0.054 0.000 2.634 72 S HA 0.918 5.387 4.470 -0.002 0.000 0.296 72 S C -0.579 174.078 174.600 0.094 0.000 1.104 72 S CA -0.879 57.363 58.200 0.070 0.000 0.920 72 S CB 1.880 65.121 63.200 0.069 0.000 1.111 72 S HN 0.711 nan 8.310 nan 0.000 0.493 73 A N 0.889 123.794 122.820 0.142 0.000 2.479 73 A HA 0.950 5.269 4.320 -0.002 0.000 0.296 73 A C -0.617 177.159 177.584 0.320 0.000 1.121 73 A CA -0.767 51.404 52.037 0.224 0.000 0.743 73 A CB 1.795 20.956 19.000 0.269 0.000 1.323 73 A HN 0.929 nan 8.150 nan 0.000 0.415 74 S N -0.469 115.423 115.700 0.319 0.000 2.550 74 S HA 0.673 5.142 4.470 -0.002 0.000 0.270 74 S C -1.937 172.566 174.600 -0.161 0.000 1.145 74 S CA -0.443 57.854 58.200 0.161 0.000 0.852 74 S CB 1.378 64.611 63.200 0.055 0.000 1.119 74 S HN 1.881 nan 8.310 nan 0.000 0.465 75 L N 3.329 124.228 121.223 -0.541 0.000 2.385 75 L HA 0.963 5.302 4.340 -0.002 0.000 0.273 75 L C -0.508 176.097 176.870 -0.443 0.000 0.990 75 L CA -0.153 54.194 54.840 -0.821 0.000 0.821 75 L CB 1.543 42.581 42.059 -1.701 0.000 1.279 75 L HN 0.957 nan 8.230 nan 0.000 0.412 76 A N 6.176 128.809 122.820 -0.312 0.000 2.337 76 A HA 0.869 5.188 4.320 -0.002 0.000 0.329 76 A C -0.964 176.468 177.584 -0.253 0.000 1.146 76 A CA -0.558 51.338 52.037 -0.236 0.000 0.800 76 A CB 0.860 19.760 19.000 -0.167 0.000 1.220 76 A HN 0.666 nan 8.150 nan 0.000 0.472 77 I N 2.280 122.679 120.570 -0.286 0.000 2.499 77 I HA 0.397 4.566 4.170 -0.002 0.000 0.288 77 I C 0.135 176.063 176.117 -0.315 0.000 1.048 77 I CA -0.454 60.601 61.300 -0.409 0.000 1.062 77 I CB 2.323 40.058 38.000 -0.441 0.000 1.238 77 I HN 0.795 nan 8.210 nan 0.000 0.426 78 T N 0.311 114.672 114.554 -0.322 0.000 2.950 78 T HA 0.629 4.978 4.350 -0.002 0.000 0.288 78 T C 0.756 175.337 174.700 -0.199 0.000 1.035 78 T CA -0.230 61.743 62.100 -0.212 0.000 1.028 78 T CB 1.779 70.551 68.868 -0.160 0.000 1.109 78 T HN 1.071 nan 8.240 nan 0.000 0.514 79 G N 1.238 109.958 108.800 -0.133 0.000 2.371 79 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.299 79 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.299 79 G C 0.034 174.869 174.900 -0.108 0.000 1.014 79 G CA -0.067 44.970 45.100 -0.104 0.000 1.097 79 G HN 0.957 nan 8.290 nan 0.000 0.512 80 L N -0.440 120.721 121.223 -0.103 0.000 2.615 80 L HA 0.038 4.377 4.340 -0.002 0.000 0.284 80 L C 1.106 177.952 176.870 -0.040 0.000 1.237 80 L CA 0.974 55.767 54.840 -0.078 0.000 0.905 80 L CB 0.315 42.341 42.059 -0.056 0.000 1.149 80 L HN 0.513 nan 8.230 nan 0.000 0.499 81 Q N 1.265 121.054 119.800 -0.018 0.000 2.416 81 Q HA 0.400 4.739 4.340 -0.002 0.000 0.279 81 Q C 0.602 176.623 176.000 0.034 0.000 1.101 81 Q CA -0.366 55.443 55.803 0.009 0.000 0.830 81 Q CB 2.038 30.789 28.738 0.022 0.000 1.402 81 Q HN 0.761 nan 8.270 nan 0.000 0.445 82 A N 1.319 124.158 122.820 0.030 0.000 1.865 82 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 82 A C 1.467 179.086 177.584 0.058 0.000 1.191 82 A CA 1.839 53.898 52.037 0.035 0.000 0.623 82 A CB -0.446 18.564 19.000 0.016 0.000 0.826 82 A HN 0.815 nan 8.150 nan 0.000 0.444 83 E N 0.626 120.863 120.200 0.062 0.000 2.455 83 E HA -0.181 4.168 4.350 -0.002 0.000 0.202 83 E C 0.226 176.905 176.600 0.133 0.000 1.045 83 E CA 1.110 57.559 56.400 0.082 0.000 0.872 83 E CB -0.529 29.216 29.700 0.075 0.000 0.792 83 E HN 0.604 nan 8.360 nan 0.000 0.542 84 D N 1.279 121.771 120.400 0.153 0.000 2.355 84 D HA -0.037 4.602 4.640 -0.002 0.000 0.218 84 D C 0.255 176.722 176.300 0.278 0.000 1.004 84 D CA 0.212 54.364 54.000 0.254 0.000 0.880 84 D CB -0.112 40.813 40.800 0.209 0.000 0.911 84 D HN 0.303 nan 8.370 nan 0.000 0.528 85 E N 0.587 120.893 120.200 0.178 0.000 2.383 85 E HA 0.280 4.629 4.350 -0.002 0.000 0.257 85 E C -0.415 176.272 176.600 0.145 0.000 1.079 85 E CA -0.216 56.284 56.400 0.168 0.000 0.934 85 E CB 0.231 29.997 29.700 0.110 0.000 0.978 85 E HN 0.164 nan 8.360 nan 0.000 0.462 86 A N 4.413 127.337 122.820 0.174 0.000 2.428 86 A HA 0.300 4.619 4.320 -0.002 0.000 0.304 86 A C -1.618 175.945 177.584 -0.035 0.000 1.085 86 A CA -0.958 51.079 52.037 -0.000 0.000 0.605 86 A CB 0.947 19.861 19.000 -0.143 0.000 1.393 86 A HN 0.555 nan 8.150 nan 0.000 0.541 87 D N -0.110 120.197 120.400 -0.155 0.000 2.181 87 D HA 0.609 5.248 4.640 -0.002 0.000 0.248 87 D C -1.564 174.559 176.300 -0.295 0.000 1.020 87 D CA 0.621 54.552 54.000 -0.114 0.000 0.891 87 D CB 1.243 42.016 40.800 -0.044 0.000 1.187 87 D HN 0.369 nan 8.370 nan 0.000 0.443 88 Y N 0.592 120.854 120.300 -0.063 0.000 2.391 88 Y HA 0.354 4.903 4.550 -0.002 0.000 0.341 88 Y C -0.746 175.154 175.900 0.001 0.000 0.965 88 Y CA -0.842 57.338 58.100 0.134 0.000 1.067 88 Y CB 1.571 40.165 38.460 0.223 0.000 1.199 88 Y HN 0.241 nan 8.280 nan 0.000 0.450 89 Y N 1.679 122.293 120.300 0.523 0.000 2.425 89 Y HA 0.549 5.098 4.550 -0.001 0.000 0.344 89 Y C 0.135 176.175 175.900 0.232 0.000 0.969 89 Y CA -1.340 56.995 58.100 0.392 0.000 1.052 89 Y CB 1.423 40.129 38.460 0.410 0.000 1.215 89 Y HN 0.777 nan 8.280 nan 0.000 0.451 90 c N 1.675 120.251 118.600 -0.040 0.000 2.325 90 c HA 0.834 5.403 4.570 -0.002 0.000 0.370 90 c C -0.539 173.382 174.090 -0.283 0.000 1.217 90 c CA -0.492 55.409 56.329 -0.713 0.000 2.254 90 c CB 1.441 43.215 42.510 -1.226 0.000 2.282 90 c HN 0.885 nan 8.230 nan 0.000 0.564 91 Q N 1.036 120.589 119.800 -0.411 0.000 2.386 91 Q HA 0.552 4.891 4.340 -0.002 0.000 0.274 91 Q C -1.148 174.542 176.000 -0.516 0.000 1.011 91 Q CA 0.095 55.600 55.803 -0.498 0.000 0.867 91 Q CB 2.386 30.808 28.738 -0.527 0.000 1.409 91 Q HN 1.034 nan 8.270 nan 0.000 0.395 92 S N 1.493 116.848 115.700 -0.574 0.000 3.359 92 S HA 0.835 5.304 4.470 -0.002 0.000 0.323 92 S C -1.785 172.324 174.600 -0.819 0.000 1.143 92 S CA -0.167 57.738 58.200 -0.492 0.000 0.989 92 S CB 0.910 63.983 63.200 -0.213 0.000 1.375 92 S HN 0.532 nan 8.310 nan 0.000 0.728 93 Y N 0.458 120.572 120.300 -0.310 0.000 2.728 93 Y HA 0.538 5.087 4.550 -0.002 0.000 0.330 93 Y C -0.872 174.517 175.900 -0.852 0.000 1.234 93 Y CA -0.740 57.076 58.100 -0.473 0.000 1.070 93 Y CB 1.088 39.282 38.460 -0.443 0.000 1.300 93 Y HN 0.845 nan 8.280 nan 0.000 0.467 94 D N -2.091 117.914 120.400 -0.658 0.000 2.652 94 D HA 0.293 4.932 4.640 -0.002 0.000 0.285 94 D C -0.330 175.650 176.300 -0.533 0.000 1.173 94 D CA -0.745 52.797 54.000 -0.764 0.000 0.981 94 D CB 0.933 41.542 40.800 -0.318 0.000 1.440 94 D HN 0.334 nan 8.370 nan 0.000 0.485 95 S N -0.997 114.597 115.700 -0.176 0.000 3.188 95 S HA 0.129 4.598 4.470 -0.002 0.000 0.257 95 S C 0.047 174.662 174.600 0.026 0.000 1.163 95 S CA 0.415 58.659 58.200 0.073 0.000 1.259 95 S CB -1.340 61.981 63.200 0.202 0.000 0.995 95 S HN 0.420 nan 8.310 nan 0.000 0.474 96 S N -0.103 115.584 115.700 -0.022 0.000 2.784 96 S HA 0.344 4.813 4.470 -0.002 0.000 0.266 96 S C 0.230 174.836 174.600 0.010 0.000 1.079 96 S CA -0.013 58.186 58.200 -0.002 0.000 0.989 96 S CB -0.051 63.140 63.200 -0.015 0.000 0.926 96 S HN 0.613 nan 8.310 nan 0.000 0.497 97 L N 1.996 123.220 121.223 0.001 0.000 3.841 97 L HA -0.111 4.228 4.340 -0.002 0.000 0.405 97 L C -0.623 176.295 176.870 0.079 0.000 1.201 97 L CA 0.153 55.025 54.840 0.053 0.000 0.869 97 L CB -2.196 39.888 42.059 0.042 0.000 2.065 97 L HN 0.347 nan 8.230 nan 0.000 0.692 98 S N -1.027 114.696 115.700 0.038 0.000 2.451 98 S HA 0.878 5.347 4.470 -0.002 0.000 0.301 98 S C 0.436 175.015 174.600 -0.034 0.000 1.116 98 S CA -0.276 57.928 58.200 0.007 0.000 1.093 98 S CB 2.078 65.260 63.200 -0.030 0.000 1.017 98 S HN 0.510 nan 8.310 nan 0.000 0.482 99 A N 3.441 126.207 122.820 -0.091 0.000 2.371 99 A HA 0.642 4.961 4.320 -0.002 0.000 0.257 99 A C 0.125 177.508 177.584 -0.333 0.000 1.089 99 A CA -0.673 51.129 52.037 -0.391 0.000 0.794 99 A CB 0.279 19.066 19.000 -0.354 0.000 1.029 99 A HN 0.741 nan 8.150 nan 0.000 0.488 100 R N 1.370 121.583 120.500 -0.479 0.000 2.502 100 R HA 0.435 4.774 4.340 -0.002 0.000 0.300 100 R C -1.830 174.267 176.300 -0.338 0.000 0.984 100 R CA -0.186 55.748 56.100 -0.277 0.000 0.882 100 R CB 1.001 31.175 30.300 -0.211 0.000 1.180 100 R HN 0.600 nan 8.270 nan 0.000 0.444 101 F N 0.086 119.950 119.950 -0.143 0.000 2.399 101 F HA 0.524 5.050 4.527 -0.002 0.000 0.328 101 F C 1.576 177.366 175.800 -0.016 0.000 1.084 101 F CA -0.055 57.892 58.000 -0.088 0.000 1.053 101 F CB 1.451 40.383 39.000 -0.113 0.000 1.209 101 F HN 0.564 nan 8.300 nan 0.000 0.502 102 G N 0.290 109.241 108.800 0.252 0.000 2.557 102 G HA2 0.387 4.346 3.960 -0.002 0.000 0.292 102 G HA3 0.387 4.346 3.960 -0.002 0.000 0.292 102 G C 0.972 176.044 174.900 0.285 0.000 1.237 102 G CA -0.302 44.906 45.100 0.180 0.000 0.978 102 G HN 0.888 nan 8.290 nan 0.000 0.498 103 G N -1.452 107.458 108.800 0.185 0.000 2.471 103 G HA2 0.437 4.396 3.960 -0.002 0.000 0.219 103 G HA3 0.437 4.396 3.960 -0.002 0.000 0.219 103 G C 0.985 175.978 174.900 0.156 0.000 1.125 103 G CA 1.060 46.264 45.100 0.174 0.000 0.775 103 G HN 2.014 nan 8.290 nan 0.000 0.548 104 G N -2.147 106.660 108.800 0.012 0.000 2.697 104 G HA2 0.214 4.173 3.960 -0.002 0.000 0.686 104 G HA3 0.214 4.173 3.960 -0.002 0.000 0.686 104 G C -0.654 174.161 174.900 -0.140 0.000 1.179 104 G CA -0.369 44.483 45.100 -0.412 0.000 0.765 104 G HN 0.593 nan 8.290 nan 0.000 0.649 105 T N 1.417 115.910 114.554 -0.101 0.000 2.841 105 T HA 0.616 4.965 4.350 -0.002 0.000 0.285 105 T C 0.366 175.113 174.700 0.077 0.000 0.991 105 T CA -0.625 61.501 62.100 0.043 0.000 0.966 105 T CB 1.573 70.515 68.868 0.123 0.000 0.962 105 T HN 0.794 nan 8.240 nan 0.000 0.438 106 R N 3.154 123.696 120.500 0.071 0.000 2.312 106 R HA 0.618 4.957 4.340 -0.002 0.000 0.311 106 R C -0.764 175.622 176.300 0.142 0.000 1.004 106 R CA -0.782 55.380 56.100 0.104 0.000 0.902 106 R CB 0.450 30.792 30.300 0.070 0.000 1.073 106 R HN 0.501 nan 8.270 nan 0.000 0.457 107 L N 3.374 124.726 121.223 0.216 0.000 2.289 107 L HA 0.477 4.816 4.340 -0.002 0.000 0.285 107 L C -1.082 175.873 176.870 0.141 0.000 1.049 107 L CA 0.297 55.236 54.840 0.165 0.000 0.804 107 L CB 2.105 44.271 42.059 0.178 0.000 1.195 107 L HN 0.642 nan 8.230 nan 0.000 0.428 108 T N 4.261 118.877 114.554 0.103 0.000 2.824 108 T HA 0.515 4.864 4.350 -0.002 0.000 0.280 108 T C -0.526 174.233 174.700 0.097 0.000 0.995 108 T CA -0.424 61.744 62.100 0.114 0.000 1.009 108 T CB 1.620 70.553 68.868 0.108 0.000 0.955 108 T HN 0.418 nan 8.240 nan 0.000 0.452 109 V N 5.183 125.163 119.914 0.109 0.000 2.348 109 V HA 0.226 4.344 4.120 -0.002 0.000 0.270 109 V C 0.155 176.305 176.094 0.094 0.000 1.037 109 V CA -0.832 61.517 62.300 0.081 0.000 0.872 109 V CB 0.539 32.404 31.823 0.069 0.000 1.002 109 V HN 0.635 nan 8.190 nan 0.000 0.464 110 L N 3.578 124.848 121.223 0.078 0.000 2.444 110 L HA 0.474 4.813 4.340 -0.002 0.000 0.251 110 L C 1.546 178.456 176.870 0.066 0.000 1.247 110 L CA 1.629 56.524 54.840 0.091 0.000 0.825 110 L CB -0.253 41.846 42.059 0.068 0.000 1.129 110 L HN 0.890 nan 8.230 nan 0.000 0.527 111 G N -0.789 108.052 108.800 0.068 0.000 2.229 111 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.189 111 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.189 111 G C -0.078 174.820 174.900 -0.002 0.000 1.000 111 G CA -0.216 44.901 45.100 0.028 0.000 0.663 111 G HN 0.567 nan 8.290 nan 0.000 0.493 112 Q N 1.590 121.385 119.800 -0.008 0.000 2.293 112 Q HA 0.613 4.952 4.340 -0.002 0.000 0.261 112 Q C -2.368 173.632 176.000 0.000 0.000 0.960 112 Q CA -2.023 53.693 55.803 -0.144 0.000 0.882 112 Q CB 1.527 29.944 28.738 -0.535 0.000 1.275 112 Q HN 0.268 nan 8.270 nan 0.000 0.445 113 P HA -0.054 nan 4.420 nan 0.000 0.267 113 P C -0.587 176.820 177.300 0.178 0.000 1.200 113 P CA -0.335 62.812 63.100 0.078 0.000 0.772 113 P CB 0.613 32.337 31.700 0.041 0.000 0.855 114 K N 1.552 122.074 120.400 0.204 0.000 2.414 114 K HA 0.430 4.749 4.320 -0.002 0.000 0.272 114 K C -0.804 175.944 176.600 0.247 0.000 0.993 114 K CA -0.397 56.051 56.287 0.269 0.000 0.964 114 K CB 0.140 32.747 32.500 0.179 0.000 0.925 114 K HN 0.529 nan 8.250 nan 0.000 0.487 115 A N 2.620 125.636 122.820 0.327 0.000 2.381 115 A HA 0.616 4.935 4.320 -0.002 0.000 0.299 115 A C -1.013 176.706 177.584 0.226 0.000 1.049 115 A CA -0.724 51.453 52.037 0.234 0.000 0.715 115 A CB 1.552 20.674 19.000 0.205 0.000 1.222 115 A HN 0.882 nan 8.150 nan 0.000 0.428 116 A N 3.645 126.552 122.820 0.146 0.000 2.354 116 A HA 0.753 5.072 4.320 -0.002 0.000 0.269 116 A C -2.500 175.091 177.584 0.012 0.000 1.109 116 A CA -1.286 50.799 52.037 0.080 0.000 0.800 116 A CB -0.293 18.752 19.000 0.074 0.000 1.045 116 A HN 0.537 nan 8.150 nan 0.000 0.489 117 P HA 0.321 nan 4.420 nan 0.000 0.277 117 P C -0.572 176.708 177.300 -0.034 0.000 1.240 117 P CA -0.261 62.810 63.100 -0.048 0.000 0.798 117 P CB 1.081 32.608 31.700 -0.288 0.000 0.979 118 S N 0.544 116.250 115.700 0.009 0.000 2.480 118 S HA 0.428 4.897 4.470 -0.002 0.000 0.286 118 S C -0.115 174.462 174.600 -0.039 0.000 1.180 118 S CA -0.549 57.644 58.200 -0.012 0.000 1.075 118 S CB 0.570 63.776 63.200 0.011 0.000 0.996 118 S HN 0.145 nan 8.310 nan 0.000 0.487 119 V N 3.303 123.173 119.914 -0.075 0.000 2.495 119 V HA 0.550 4.669 4.120 -0.002 0.000 0.298 119 V C -0.086 175.938 176.094 -0.117 0.000 1.031 119 V CA -0.556 61.680 62.300 -0.108 0.000 0.871 119 V CB 2.053 33.787 31.823 -0.148 0.000 0.988 119 V HN 0.899 nan 8.190 nan 0.000 0.432 120 T N 5.897 120.374 114.554 -0.128 0.000 2.841 120 T HA 0.605 4.954 4.350 -0.002 0.000 0.285 120 T C -0.952 173.582 174.700 -0.277 0.000 0.991 120 T CA -0.293 61.680 62.100 -0.212 0.000 0.966 120 T CB 1.377 70.141 68.868 -0.174 0.000 0.962 120 T HN 0.409 nan 8.240 nan 0.000 0.438 121 L N 4.064 125.074 121.223 -0.356 0.000 2.341 121 L HA 0.778 5.117 4.340 -0.002 0.000 0.278 121 L C -1.822 174.831 176.870 -0.362 0.000 1.005 121 L CA -0.697 54.000 54.840 -0.238 0.000 0.818 121 L CB 0.641 42.631 42.059 -0.115 0.000 1.259 121 L HN 0.518 nan 8.230 nan 0.000 0.418 122 F N 6.163 126.134 119.950 0.034 0.000 2.495 122 F HA 0.698 5.224 4.527 -0.002 0.000 0.327 122 F C -1.989 173.804 175.800 -0.012 0.000 1.103 122 F CA -1.701 56.310 58.000 0.019 0.000 0.949 122 F CB 1.542 40.542 39.000 -0.001 0.000 1.142 122 F HN 0.425 nan 8.300 nan 0.000 0.457 123 P HA 0.320 nan 4.420 nan 0.000 0.279 123 P C -2.748 174.419 177.300 -0.221 0.000 1.276 123 P CA -1.803 61.230 63.100 -0.112 0.000 0.801 123 P CB 0.250 31.993 31.700 0.072 0.000 1.127 124 P HA 0.074 nan 4.420 nan 0.000 0.270 124 P C 0.016 177.193 177.300 -0.205 0.000 1.223 124 P CA 0.216 63.074 63.100 -0.403 0.000 0.785 124 P CB 0.100 31.432 31.700 -0.613 0.000 0.923 125 S N -0.258 115.363 115.700 -0.131 0.000 2.646 125 S HA 0.255 4.724 4.470 -0.002 0.000 0.276 125 S C 1.200 175.774 174.600 -0.044 0.000 1.222 125 S CA -0.453 57.711 58.200 -0.060 0.000 1.014 125 S CB 0.817 63.983 63.200 -0.056 0.000 0.991 125 S HN 0.320 nan 8.310 nan 0.000 0.533 126 S N 1.178 116.877 115.700 -0.003 0.000 2.359 126 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 126 S C 1.687 176.283 174.600 -0.006 0.000 1.039 126 S CA 1.745 59.953 58.200 0.013 0.000 1.042 126 S CB -0.709 62.507 63.200 0.026 0.000 0.915 126 S HN 0.856 nan 8.310 nan 0.000 0.439 127 E N 0.815 121.006 120.200 -0.014 0.000 2.086 127 E HA -0.239 4.110 4.350 -0.002 0.000 0.200 127 E C 2.208 178.789 176.600 -0.031 0.000 1.012 127 E CA 1.497 57.884 56.400 -0.021 0.000 0.812 127 E CB -0.126 29.559 29.700 -0.026 0.000 0.743 127 E HN 0.602 nan 8.360 nan 0.000 0.453 128 E N 0.141 120.312 120.200 -0.048 0.000 2.152 128 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 128 E C 2.028 178.597 176.600 -0.052 0.000 0.983 128 E CA 0.474 56.839 56.400 -0.059 0.000 0.818 128 E CB 0.056 29.704 29.700 -0.086 0.000 0.758 128 E HN 0.242 nan 8.360 nan 0.000 0.467 129 L N 0.633 121.828 121.223 -0.047 0.000 2.093 129 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 129 L C 2.717 179.588 176.870 0.002 0.000 1.085 129 L CA 0.969 55.797 54.840 -0.020 0.000 0.755 129 L CB -0.319 41.749 42.059 0.014 0.000 0.904 129 L HN 0.169 nan 8.230 nan 0.000 0.435 130 Q N 0.739 120.540 119.800 0.001 0.000 2.226 130 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 130 Q C 1.747 177.746 176.000 -0.001 0.000 0.975 130 Q CA 1.631 57.438 55.803 0.006 0.000 0.866 130 Q CB -0.216 28.526 28.738 0.007 0.000 0.915 130 Q HN 0.429 nan 8.270 nan 0.000 0.440 131 A N 0.089 122.902 122.820 -0.012 0.000 2.310 131 A HA 0.095 4.414 4.320 -0.002 0.000 0.230 131 A C 0.374 177.949 177.584 -0.014 0.000 1.294 131 A CA 0.415 52.443 52.037 -0.015 0.000 0.898 131 A CB -0.722 18.264 19.000 -0.025 0.000 0.917 131 A HN 0.583 nan 8.150 nan 0.000 0.491 132 N N -0.753 117.944 118.700 -0.006 0.000 2.747 132 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 132 N C -0.712 174.790 175.510 -0.013 0.000 1.107 132 N CA 1.363 54.413 53.050 -0.002 0.000 0.707 132 N CB -0.597 37.891 38.487 0.002 0.000 1.054 132 N HN 0.723 nan 8.380 nan 0.000 0.555 133 K N -0.455 119.927 120.400 -0.031 0.000 2.495 133 K HA 0.804 5.123 4.320 -0.002 0.000 0.268 133 K C -1.168 175.379 176.600 -0.087 0.000 1.008 133 K CA -0.539 55.716 56.287 -0.052 0.000 0.882 133 K CB 2.198 34.663 32.500 -0.058 0.000 1.443 133 K HN 0.119 nan 8.250 nan 0.000 0.447 134 A N 0.943 123.689 122.820 -0.123 0.000 2.429 134 A HA 0.551 4.870 4.320 -0.002 0.000 0.289 134 A C -1.237 176.206 177.584 -0.236 0.000 1.043 134 A CA -0.572 51.334 52.037 -0.219 0.000 0.722 134 A CB 1.558 20.402 19.000 -0.261 0.000 1.243 134 A HN 0.469 nan 8.150 nan 0.000 0.415 135 T N 2.997 117.408 114.554 -0.239 0.000 2.809 135 T HA 0.545 4.894 4.350 -0.002 0.000 0.284 135 T C -0.638 173.947 174.700 -0.191 0.000 0.992 135 T CA -0.166 61.827 62.100 -0.179 0.000 0.957 135 T CB 0.665 69.483 68.868 -0.084 0.000 0.942 135 T HN 0.437 nan 8.240 nan 0.000 0.439 136 L N 3.526 124.614 121.223 -0.225 0.000 2.307 136 L HA 0.611 4.950 4.340 -0.002 0.000 0.282 136 L C -0.365 176.543 176.870 0.062 0.000 1.051 136 L CA -0.537 54.223 54.840 -0.134 0.000 0.804 136 L CB 1.528 43.467 42.059 -0.201 0.000 1.197 136 L HN 0.375 nan 8.230 nan 0.000 0.431 137 V N 2.360 122.372 119.914 0.163 0.000 2.378 137 V HA 0.280 4.398 4.120 -0.002 0.000 0.288 137 V C -0.555 175.621 176.094 0.136 0.000 1.016 137 V CA -0.627 61.734 62.300 0.102 0.000 0.840 137 V CB 1.615 33.533 31.823 0.159 0.000 0.994 137 V HN 0.837 nan 8.190 nan 0.000 0.431 138 c N 7.506 126.139 118.600 0.054 0.000 2.264 138 c HA 0.642 5.211 4.570 -0.002 0.000 0.324 138 c C -0.151 173.879 174.090 -0.100 0.000 1.267 138 c CA -0.563 55.731 56.329 -0.058 0.000 1.618 138 c CB -0.804 41.563 42.510 -0.239 0.000 2.278 138 c HN 0.831 nan 8.230 nan 0.000 0.499 139 L N 7.221 128.412 121.223 -0.054 0.000 2.296 139 L HA 0.607 4.946 4.340 -0.002 0.000 0.286 139 L C -0.497 176.360 176.870 -0.021 0.000 1.023 139 L CA -0.353 54.481 54.840 -0.010 0.000 0.812 139 L CB 1.347 43.451 42.059 0.075 0.000 1.223 139 L HN 0.550 nan 8.230 nan 0.000 0.421 140 I N 2.969 123.547 120.570 0.014 0.000 2.418 140 I HA 0.414 4.582 4.170 -0.002 0.000 0.287 140 I C -0.019 176.224 176.117 0.209 0.000 1.008 140 I CA 0.091 61.400 61.300 0.015 0.000 1.104 140 I CB 1.909 39.846 38.000 -0.105 0.000 1.264 140 I HN 0.658 nan 8.210 nan 0.000 0.438 141 S N 2.291 118.120 115.700 0.215 0.000 2.794 141 S HA 0.525 4.993 4.470 -0.002 0.000 0.299 141 S C -0.489 174.287 174.600 0.294 0.000 1.179 141 S CA -0.773 57.599 58.200 0.285 0.000 0.838 141 S CB 1.741 65.023 63.200 0.136 0.000 1.206 141 S HN 0.650 nan 8.310 nan 0.000 0.523 142 D N 0.152 120.638 120.400 0.144 0.000 2.811 142 D HA -0.135 4.503 4.640 -0.002 0.000 0.231 142 D C -0.289 176.100 176.300 0.148 0.000 1.157 142 D CA 1.476 55.530 54.000 0.090 0.000 0.716 142 D CB -1.840 39.003 40.800 0.071 0.000 1.077 142 D HN 0.540 nan 8.370 nan 0.000 0.428 143 F N -1.000 118.964 119.950 0.023 0.000 2.497 143 F HA 0.753 5.279 4.527 -0.002 0.000 0.331 143 F C -0.486 175.443 175.800 0.216 0.000 1.060 143 F CA -1.554 56.415 58.000 -0.051 0.000 0.989 143 F CB 1.223 39.963 39.000 -0.433 0.000 1.245 143 F HN -0.097 nan 8.300 nan 0.000 0.486 144 Y N 1.470 121.913 120.300 0.238 0.000 2.376 144 Y HA 0.447 4.996 4.550 -0.002 0.000 0.321 144 Y C -3.046 173.084 175.900 0.383 0.000 1.189 144 Y CA -2.246 56.018 58.100 0.273 0.000 1.069 144 Y CB 2.045 40.618 38.460 0.189 0.000 1.292 144 Y HN 0.477 nan 8.280 nan 0.000 0.430 145 P HA 0.198 nan 4.420 nan 0.000 0.273 145 P C 0.339 177.461 177.300 -0.296 0.000 1.250 145 P CA 0.079 62.776 63.100 -0.672 0.000 0.793 145 P CB 0.802 32.194 31.700 -0.515 0.000 1.011 146 G N -0.449 107.867 108.800 -0.807 0.000 3.352 146 G HA2 0.334 4.293 3.960 -0.002 0.000 0.236 146 G HA3 0.334 4.293 3.960 -0.002 0.000 0.236 146 G C 0.117 174.831 174.900 -0.310 0.000 1.324 146 G CA 0.115 44.538 45.100 -1.128 0.000 1.404 146 G HN 0.681 nan 8.290 nan 0.000 0.542 147 A N -0.470 122.349 122.820 -0.002 0.000 2.356 147 A HA 0.798 5.117 4.320 -0.002 0.000 0.310 147 A C -1.197 176.470 177.584 0.138 0.000 1.075 147 A CA -0.684 51.372 52.037 0.032 0.000 0.746 147 A CB 2.537 21.500 19.000 -0.061 0.000 1.221 147 A HN 0.712 nan 8.150 nan 0.000 0.443 148 V N 1.567 121.507 119.914 0.044 0.000 3.077 148 V HA 0.683 4.802 4.120 -0.002 0.000 0.299 148 V C -0.757 175.297 176.094 -0.066 0.000 1.276 148 V CA -0.255 62.011 62.300 -0.056 0.000 0.993 148 V CB 2.723 34.364 31.823 -0.305 0.000 1.076 148 V HN 1.003 nan 8.190 nan 0.000 0.434 149 T N 4.578 119.084 114.554 -0.081 0.000 2.794 149 T HA 0.684 5.033 4.350 -0.002 0.000 0.280 149 T C -0.741 173.899 174.700 -0.100 0.000 0.987 149 T CA -0.340 61.720 62.100 -0.066 0.000 0.993 149 T CB 1.490 70.328 68.868 -0.051 0.000 0.939 149 T HN 0.528 nan 8.240 nan 0.000 0.449 150 V N 2.383 122.248 119.914 -0.083 0.000 2.495 150 V HA 0.872 4.991 4.120 -0.002 0.000 0.298 150 V C -0.152 175.878 176.094 -0.107 0.000 1.031 150 V CA -0.761 61.456 62.300 -0.138 0.000 0.871 150 V CB 1.451 33.195 31.823 -0.132 0.000 0.988 150 V HN 1.104 nan 8.190 nan 0.000 0.432 151 A N 4.058 126.758 122.820 -0.199 0.000 2.486 151 A HA 0.850 5.169 4.320 -0.002 0.000 0.300 151 A C -1.802 175.689 177.584 -0.154 0.000 1.048 151 A CA -0.570 51.417 52.037 -0.084 0.000 0.696 151 A CB 1.179 20.161 19.000 -0.031 0.000 1.278 151 A HN 0.779 nan 8.150 nan 0.000 0.405 152 W N 1.050 122.366 121.300 0.025 0.000 2.627 152 W HA 0.702 5.361 4.660 -0.002 0.000 0.339 152 W C 0.062 176.617 176.519 0.061 0.000 1.058 152 W CA -0.308 57.069 57.345 0.054 0.000 1.223 152 W CB 2.181 31.682 29.460 0.068 0.000 1.389 152 W HN 0.590 nan 8.180 nan 0.000 0.541 153 K N 1.638 122.250 120.400 0.354 0.000 2.501 153 K HA 0.653 4.972 4.320 -0.002 0.000 0.252 153 K C -1.098 175.552 176.600 0.083 0.000 0.934 153 K CA -0.964 55.432 56.287 0.182 0.000 0.797 153 K CB 2.126 34.675 32.500 0.082 0.000 1.270 153 K HN 0.431 nan 8.250 nan 0.000 0.431 154 A N 3.390 126.133 122.820 -0.129 0.000 2.294 154 A HA 0.406 4.725 4.320 -0.002 0.000 0.316 154 A C -0.063 177.337 177.584 -0.306 0.000 1.359 154 A CA -0.005 51.631 52.037 -0.669 0.000 0.956 154 A CB -0.095 18.418 19.000 -0.812 0.000 1.155 154 A HN 0.904 nan 8.150 nan 0.000 0.544 155 D N 1.391 121.622 120.400 -0.281 0.000 4.230 155 D HA -0.206 4.433 4.640 -0.002 0.000 0.138 155 D C 1.108 177.374 176.300 -0.056 0.000 0.772 155 D CA 2.314 56.252 54.000 -0.102 0.000 1.136 155 D CB -1.151 39.633 40.800 -0.028 0.000 0.547 155 D HN 0.556 nan 8.370 nan 0.000 0.537 156 S N -0.554 115.131 115.700 -0.027 0.000 2.559 156 S HA 0.304 4.773 4.470 -0.002 0.000 0.226 156 S C 0.325 174.927 174.600 0.002 0.000 1.000 156 S CA -0.119 58.074 58.200 -0.011 0.000 0.948 156 S CB 1.091 64.286 63.200 -0.007 0.000 0.870 156 S HN 0.265 nan 8.310 nan 0.000 0.497 157 S N 3.344 119.047 115.700 0.006 0.000 2.616 157 S HA 0.496 4.964 4.470 -0.002 0.000 0.277 157 S C -2.709 171.915 174.600 0.041 0.000 1.234 157 S CA -1.140 57.075 58.200 0.024 0.000 1.028 157 S CB 0.914 64.135 63.200 0.035 0.000 0.988 157 S HN 0.051 nan 8.310 nan 0.000 0.522 158 P HA 0.229 nan 4.420 nan 0.000 0.293 158 P C -0.913 176.442 177.300 0.092 0.000 1.300 158 P CA -0.433 62.713 63.100 0.077 0.000 0.792 158 P CB 0.766 32.503 31.700 0.062 0.000 0.925 159 V N 2.716 122.711 119.914 0.136 0.000 2.439 159 V HA 0.417 4.536 4.120 -0.002 0.000 0.282 159 V C 0.340 176.498 176.094 0.107 0.000 1.039 159 V CA 0.049 62.420 62.300 0.118 0.000 0.913 159 V CB 1.223 33.127 31.823 0.135 0.000 0.983 159 V HN 0.268 nan 8.190 nan 0.000 0.460 160 N N 3.904 122.645 118.700 0.068 0.000 2.460 160 N HA 0.425 5.164 4.740 -0.002 0.000 0.193 160 N C 0.536 176.064 175.510 0.030 0.000 1.080 160 N CA 0.734 53.820 53.050 0.060 0.000 0.869 160 N CB 0.480 39.000 38.487 0.054 0.000 1.201 160 N HN 0.979 nan 8.380 nan 0.000 0.457 161 A N -0.599 122.229 122.820 0.013 0.000 2.316 161 A HA 0.583 4.901 4.320 -0.002 0.000 0.284 161 A C 1.067 178.623 177.584 -0.047 0.000 1.115 161 A CA 0.157 52.190 52.037 -0.007 0.000 0.812 161 A CB -0.018 18.983 19.000 0.003 0.000 1.064 161 A HN 0.419 nan 8.150 nan 0.000 0.489 162 G N 0.217 108.985 108.800 -0.053 0.000 2.137 162 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.237 162 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.237 162 G C -0.059 174.762 174.900 -0.132 0.000 1.002 162 G CA 0.158 45.205 45.100 -0.089 0.000 0.702 162 G HN 1.327 nan 8.290 nan 0.000 0.515 163 V N 0.777 120.636 119.914 -0.092 0.000 2.435 163 V HA 0.650 4.769 4.120 -0.002 0.000 0.290 163 V C -0.237 175.874 176.094 0.030 0.000 1.030 163 V CA -0.734 61.514 62.300 -0.086 0.000 0.881 163 V CB 1.823 33.629 31.823 -0.027 0.000 0.983 163 V HN 0.299 nan 8.190 nan 0.000 0.445 164 E N 2.665 122.921 120.200 0.094 0.000 2.218 164 E HA 0.508 4.857 4.350 -0.002 0.000 0.263 164 E C -1.016 175.719 176.600 0.226 0.000 0.879 164 E CA -0.404 56.079 56.400 0.138 0.000 0.762 164 E CB 2.366 32.135 29.700 0.115 0.000 1.166 164 E HN 0.610 nan 8.360 nan 0.000 0.415 165 T N 1.576 116.240 114.554 0.183 0.000 2.848 165 T HA 0.337 4.685 4.350 -0.002 0.000 0.285 165 T C 0.155 174.946 174.700 0.152 0.000 0.995 165 T CA -0.738 61.474 62.100 0.186 0.000 0.970 165 T CB 1.443 70.408 68.868 0.161 0.000 0.976 165 T HN 0.482 nan 8.240 nan 0.000 0.441 166 T N 1.226 115.877 114.554 0.162 0.000 2.860 166 T HA 0.485 4.834 4.350 -0.002 0.000 0.299 166 T C 0.127 174.901 174.700 0.123 0.000 1.045 166 T CA -0.904 61.279 62.100 0.139 0.000 1.071 166 T CB 0.299 69.259 68.868 0.153 0.000 0.985 166 T HN 0.399 nan 8.240 nan 0.000 0.537 167 K N 1.545 122.010 120.400 0.110 0.000 2.107 167 K HA 0.516 4.834 4.320 -0.002 0.000 0.251 167 K C -2.469 174.217 176.600 0.144 0.000 1.012 167 K CA -1.805 54.547 56.287 0.108 0.000 0.920 167 K CB -0.304 32.247 32.500 0.086 0.000 1.033 167 K HN 0.424 nan 8.250 nan 0.000 0.478 168 P HA 0.157 nan 4.420 nan 0.000 0.281 168 P C -1.120 176.340 177.300 0.266 0.000 1.249 168 P CA -0.707 62.541 63.100 0.246 0.000 0.810 168 P CB 1.410 33.285 31.700 0.291 0.000 1.008 169 S N 0.261 116.111 115.700 0.250 0.000 2.541 169 S HA 0.434 4.903 4.470 -0.002 0.000 0.280 169 S C -0.496 174.071 174.600 -0.055 0.000 1.112 169 S CA -0.995 57.300 58.200 0.157 0.000 0.925 169 S CB 1.573 64.817 63.200 0.074 0.000 1.067 169 S HN 0.296 nan 8.310 nan 0.000 0.479 170 K N 1.650 121.867 120.400 -0.305 0.000 2.412 170 K HA 0.141 4.460 4.320 -0.002 0.000 0.281 170 K C 0.037 176.437 176.600 -0.332 0.000 1.027 170 K CA 0.106 55.994 56.287 -0.664 0.000 0.989 170 K CB 0.335 32.460 32.500 -0.625 0.000 0.935 170 K HN 0.712 nan 8.250 nan 0.000 0.475 171 Q N 0.799 120.409 119.800 -0.317 0.000 2.169 171 Q HA 0.111 4.450 4.340 -0.002 0.000 0.234 171 Q C 1.115 177.024 176.000 -0.153 0.000 0.980 171 Q CA -0.454 55.244 55.803 -0.174 0.000 0.941 171 Q CB 1.121 29.784 28.738 -0.126 0.000 1.199 171 Q HN 0.727 nan 8.270 nan 0.000 0.496 172 S N 0.554 116.195 115.700 -0.099 0.000 2.493 172 S HA -0.158 4.311 4.470 -0.002 0.000 0.243 172 S C 0.910 175.461 174.600 -0.082 0.000 0.991 172 S CA 1.567 59.718 58.200 -0.080 0.000 0.957 172 S CB -0.398 62.770 63.200 -0.054 0.000 0.756 172 S HN 0.754 nan 8.310 nan 0.000 0.521 173 N N 1.062 119.706 118.700 -0.093 0.000 2.235 173 N HA 0.116 4.855 4.740 -0.002 0.000 0.209 173 N C 0.107 175.546 175.510 -0.118 0.000 1.122 173 N CA 0.123 53.120 53.050 -0.087 0.000 0.845 173 N CB -0.888 37.559 38.487 -0.068 0.000 1.004 173 N HN 0.417 nan 8.380 nan 0.000 0.499 174 N N -0.678 117.930 118.700 -0.154 0.000 2.948 174 N HA -0.151 4.588 4.740 -0.002 0.000 0.239 174 N C -0.976 174.406 175.510 -0.215 0.000 0.954 174 N CA 0.813 53.746 53.050 -0.194 0.000 0.941 174 N CB -0.765 37.615 38.487 -0.179 0.000 1.101 174 N HN 0.554 nan 8.380 nan 0.000 0.579 175 K N -0.175 120.102 120.400 -0.205 0.000 2.258 175 K HA 0.479 4.798 4.320 -0.002 0.000 0.236 175 K C -0.433 175.947 176.600 -0.366 0.000 1.008 175 K CA -0.464 55.739 56.287 -0.142 0.000 0.869 175 K CB 0.937 33.400 32.500 -0.062 0.000 1.171 175 K HN -0.069 nan 8.250 nan 0.000 0.447 176 Y N -0.176 119.862 120.300 -0.437 0.000 2.432 176 Y HA 0.533 5.082 4.550 -0.002 0.000 0.322 176 Y C 0.098 175.610 175.900 -0.646 0.000 1.246 176 Y CA -0.558 57.164 58.100 -0.629 0.000 1.268 176 Y CB 1.825 39.685 38.460 -1.000 0.000 1.276 176 Y HN 0.620 nan 8.280 nan 0.000 0.499 177 A N 0.683 123.458 122.820 -0.076 0.000 2.515 177 A HA 0.953 5.272 4.320 -0.002 0.000 0.298 177 A C -1.493 176.265 177.584 0.290 0.000 1.059 177 A CA -0.234 51.904 52.037 0.170 0.000 0.698 177 A CB 1.306 20.361 19.000 0.093 0.000 1.289 177 A HN 0.978 nan 8.150 nan 0.000 0.404 178 A N 0.421 123.444 122.820 0.337 0.000 2.609 178 A HA 0.922 5.240 4.320 -0.002 0.000 0.291 178 A C -0.544 177.123 177.584 0.137 0.000 1.096 178 A CA -0.285 51.899 52.037 0.245 0.000 0.684 178 A CB 1.366 20.540 19.000 0.289 0.000 1.282 178 A HN 1.512 nan 8.150 nan 0.000 0.412 179 S N -0.319 115.444 115.700 0.104 0.000 2.569 179 S HA 0.844 5.313 4.470 -0.002 0.000 0.280 179 S C -0.684 173.927 174.600 0.019 0.000 1.111 179 S CA -0.595 57.612 58.200 0.010 0.000 0.887 179 S CB 1.827 65.032 63.200 0.010 0.000 1.095 179 S HN 1.165 nan 8.310 nan 0.000 0.476 180 S N 0.724 116.369 115.700 -0.092 0.000 2.575 180 S HA 0.734 5.203 4.470 -0.002 0.000 0.278 180 S C -2.088 172.533 174.600 0.036 0.000 1.139 180 S CA -0.455 57.817 58.200 0.121 0.000 0.954 180 S CB 0.524 63.900 63.200 0.294 0.000 1.054 180 S HN 0.556 nan 8.310 nan 0.000 0.483 181 Y N 2.607 123.035 120.300 0.212 0.000 2.446 181 Y HA 0.718 5.267 4.550 -0.002 0.000 0.345 181 Y C -0.520 175.245 175.900 -0.225 0.000 0.984 181 Y CA -0.940 57.185 58.100 0.041 0.000 1.058 181 Y CB 1.825 40.281 38.460 -0.007 0.000 1.220 181 Y HN 0.540 nan 8.280 nan 0.000 0.455 182 L N 2.221 123.241 121.223 -0.338 0.000 2.372 182 L HA 0.581 4.920 4.340 -0.002 0.000 0.274 182 L C -0.860 175.771 176.870 -0.399 0.000 0.988 182 L CA -0.216 54.236 54.840 -0.647 0.000 0.833 182 L CB 1.654 42.869 42.059 -1.408 0.000 1.236 182 L HN 0.506 nan 8.230 nan 0.000 0.410 183 S N 5.972 121.507 115.700 -0.275 0.000 2.422 183 S HA 0.779 5.248 4.470 -0.002 0.000 0.298 183 S C -0.456 174.034 174.600 -0.184 0.000 1.118 183 S CA -0.361 57.724 58.200 -0.193 0.000 1.083 183 S CB 0.181 63.305 63.200 -0.128 0.000 0.971 183 S HN 0.521 nan 8.310 nan 0.000 0.478 184 L N 1.943 123.059 121.223 -0.178 0.000 2.303 184 L HA 0.655 4.994 4.340 -0.002 0.000 0.256 184 L C 0.489 177.327 176.870 -0.054 0.000 1.034 184 L CA -1.140 53.631 54.840 -0.116 0.000 0.832 184 L CB 1.943 43.922 42.059 -0.134 0.000 1.403 184 L HN 0.520 nan 8.230 nan 0.000 0.419 185 T N -3.168 111.390 114.554 0.008 0.000 2.922 185 T HA 0.366 4.715 4.350 -0.002 0.000 0.285 185 T C -2.065 172.691 174.700 0.093 0.000 1.005 185 T CA -1.803 60.319 62.100 0.036 0.000 1.061 185 T CB 1.537 70.434 68.868 0.050 0.000 1.007 185 T HN 0.356 nan 8.240 nan 0.000 0.502 186 P HA 0.022 nan 4.420 nan 0.000 0.225 186 P C 0.906 178.327 177.300 0.202 0.000 1.148 186 P CA 0.756 63.955 63.100 0.165 0.000 0.779 186 P CB 0.138 31.906 31.700 0.114 0.000 0.780 187 E N -0.155 120.132 120.200 0.146 0.000 2.072 187 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 187 E C 2.198 178.903 176.600 0.176 0.000 0.982 187 E CA 1.150 57.628 56.400 0.129 0.000 0.803 187 E CB -0.769 28.983 29.700 0.088 0.000 0.755 187 E HN 0.378 nan 8.360 nan 0.000 0.453 188 Q N -0.403 119.532 119.800 0.225 0.000 2.079 188 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 188 Q C 2.005 178.294 176.000 0.482 0.000 0.974 188 Q CA 1.043 57.057 55.803 0.351 0.000 0.840 188 Q CB -0.399 28.520 28.738 0.303 0.000 0.898 188 Q HN 0.466 nan 8.270 nan 0.000 0.430 189 W N 2.435 123.844 121.300 0.182 0.000 2.321 189 W HA -0.251 4.409 4.660 -0.002 0.000 0.306 189 W C 1.005 177.662 176.519 0.231 0.000 1.217 189 W CA 1.445 58.898 57.345 0.179 0.000 1.257 189 W CB 0.122 29.608 29.460 0.042 0.000 1.145 189 W HN 0.074 nan 8.180 nan 0.000 0.509 190 K N -0.108 120.337 120.400 0.074 0.000 2.426 190 K HA -0.050 4.269 4.320 -0.002 0.000 0.193 190 K C 1.982 178.547 176.600 -0.058 0.000 1.028 190 K CA 0.977 57.199 56.287 -0.109 0.000 1.047 190 K CB -0.047 32.445 32.500 -0.014 0.000 0.821 190 K HN -0.028 nan 8.250 nan 0.000 0.513 191 S N 0.501 116.225 115.700 0.041 0.000 2.527 191 S HA -0.016 4.453 4.470 -0.002 0.000 0.222 191 S C 0.444 174.926 174.600 -0.197 0.000 0.985 191 S CA -0.271 57.892 58.200 -0.062 0.000 0.921 191 S CB -0.044 63.121 63.200 -0.058 0.000 0.772 191 S HN 0.237 nan 8.310 nan 0.000 0.529 192 H N 0.578 119.594 119.070 -0.090 0.000 2.710 192 H HA 0.326 4.881 4.556 -0.002 0.000 0.361 192 H C 0.781 175.989 175.328 -0.201 0.000 1.175 192 H CA -0.582 55.371 56.048 -0.157 0.000 1.206 192 H CB 1.619 31.216 29.762 -0.274 0.000 1.750 192 H HN 0.218 nan 8.280 nan 0.000 0.553 193 K N 0.319 120.687 120.400 -0.053 0.000 2.243 193 K HA 0.017 4.336 4.320 -0.002 0.000 0.201 193 K C 0.057 176.598 176.600 -0.098 0.000 1.051 193 K CA 0.773 57.007 56.287 -0.089 0.000 0.970 193 K CB 0.401 32.860 32.500 -0.068 0.000 0.755 193 K HN 0.479 nan 8.250 nan 0.000 0.465 194 S N -1.483 114.152 115.700 -0.109 0.000 2.595 194 S HA 0.430 4.899 4.470 -0.002 0.000 0.270 194 S C -1.621 172.935 174.600 -0.074 0.000 1.145 194 S CA -1.090 57.088 58.200 -0.036 0.000 0.825 194 S CB 0.627 63.828 63.200 0.001 0.000 1.107 194 S HN 0.175 nan 8.310 nan 0.000 0.461 195 Y N 0.025 120.410 120.300 0.141 0.000 2.536 195 Y HA 0.794 5.343 4.550 -0.002 0.000 0.347 195 Y C 0.295 176.315 175.900 0.200 0.000 1.000 195 Y CA -0.392 57.833 58.100 0.209 0.000 1.051 195 Y CB 2.768 41.437 38.460 0.348 0.000 1.259 195 Y HN 0.867 nan 8.280 nan 0.000 0.468 196 S N 0.926 116.839 115.700 0.354 0.000 2.541 196 S HA 0.449 4.918 4.470 -0.002 0.000 0.280 196 S C -1.699 172.909 174.600 0.014 0.000 1.112 196 S CA -0.620 57.673 58.200 0.155 0.000 0.925 196 S CB 1.492 64.727 63.200 0.057 0.000 1.067 196 S HN 0.724 nan 8.310 nan 0.000 0.479 197 c N 3.694 122.126 118.600 -0.281 0.000 2.298 197 c HA 0.603 5.171 4.570 -0.002 0.000 0.323 197 c C -0.283 173.551 174.090 -0.427 0.000 1.284 197 c CA -0.266 55.618 56.329 -0.742 0.000 1.577 197 c CB -0.076 41.912 42.510 -0.870 0.000 2.249 197 c HN 0.890 nan 8.230 nan 0.000 0.497 198 Q N 3.883 123.458 119.800 -0.374 0.000 2.333 198 Q HA 0.626 4.965 4.340 -0.002 0.000 0.265 198 Q C -0.755 175.102 176.000 -0.237 0.000 0.989 198 Q CA -0.399 55.264 55.803 -0.232 0.000 0.842 198 Q CB 1.829 30.481 28.738 -0.143 0.000 1.262 198 Q HN 0.816 nan 8.270 nan 0.000 0.451 199 V N 1.024 120.813 119.914 -0.207 0.000 2.448 199 V HA 0.674 4.793 4.120 -0.002 0.000 0.295 199 V C -0.508 175.500 176.094 -0.143 0.000 1.025 199 V CA -0.392 61.787 62.300 -0.202 0.000 0.859 199 V CB 1.698 33.368 31.823 -0.256 0.000 0.988 199 V HN 0.648 nan 8.190 nan 0.000 0.431 200 T N 5.513 119.998 114.554 -0.115 0.000 2.824 200 T HA 0.532 4.881 4.350 -0.002 0.000 0.280 200 T C -0.751 173.935 174.700 -0.024 0.000 0.995 200 T CA -0.097 61.964 62.100 -0.065 0.000 1.009 200 T CB 0.435 69.267 68.868 -0.060 0.000 0.955 200 T HN 0.977 nan 8.240 nan 0.000 0.452 201 H N 2.842 121.839 119.070 -0.121 0.000 3.181 201 H HA 0.116 4.671 4.556 -0.002 0.000 0.331 201 H C -0.731 174.562 175.328 -0.059 0.000 0.988 201 H CA -0.394 55.589 56.048 -0.108 0.000 1.449 201 H CB 0.738 30.419 29.762 -0.136 0.000 1.749 201 H HN 0.660 nan 8.280 nan 0.000 0.501 202 E N 3.608 123.606 120.200 -0.338 0.000 2.222 202 E HA -0.203 4.146 4.350 -0.002 0.000 0.189 202 E C 1.046 177.568 176.600 -0.129 0.000 1.415 202 E CA 1.236 57.464 56.400 -0.287 0.000 0.689 202 E CB -1.700 27.732 29.700 -0.446 0.000 1.107 202 E HN 1.150 nan 8.360 nan 0.000 0.350 203 G N -0.579 108.170 108.800 -0.086 0.000 2.220 203 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.269 203 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.269 203 G C 0.396 175.279 174.900 -0.027 0.000 0.977 203 G CA 0.676 45.747 45.100 -0.049 0.000 0.634 203 G HN 0.516 nan 8.290 nan 0.000 0.539 204 S N 0.071 115.763 115.700 -0.014 0.000 2.509 204 S HA 0.745 5.214 4.470 -0.002 0.000 0.297 204 S C -0.085 174.509 174.600 -0.010 0.000 1.118 204 S CA 0.132 58.334 58.200 0.004 0.000 1.074 204 S CB 1.750 64.976 63.200 0.044 0.000 1.038 204 S HN 0.395 nan 8.310 nan 0.000 0.498 205 T N 2.306 116.846 114.554 -0.024 0.000 2.879 205 T HA 0.525 4.874 4.350 -0.002 0.000 0.290 205 T C -1.179 173.490 174.700 -0.051 0.000 0.993 205 T CA -0.394 61.679 62.100 -0.044 0.000 0.975 205 T CB 1.457 70.298 68.868 -0.044 0.000 0.981 205 T HN 0.420 nan 8.240 nan 0.000 0.439 206 V N 2.952 122.821 119.914 -0.074 0.000 2.823 206 V HA 0.817 4.936 4.120 -0.002 0.000 0.312 206 V C -1.205 174.830 176.094 -0.098 0.000 1.072 206 V CA -0.652 61.603 62.300 -0.076 0.000 0.937 206 V CB 1.940 33.717 31.823 -0.078 0.000 1.013 206 V HN 0.940 nan 8.190 nan 0.000 0.430 207 E N 4.632 124.780 120.200 -0.086 0.000 2.275 207 E HA 0.518 4.867 4.350 -0.002 0.000 0.270 207 E C -1.518 175.028 176.600 -0.090 0.000 0.882 207 E CA -0.872 55.468 56.400 -0.100 0.000 0.758 207 E CB 1.867 31.522 29.700 -0.076 0.000 1.195 207 E HN 0.657 nan 8.360 nan 0.000 0.419 208 K N 2.049 122.384 120.400 -0.109 0.000 2.221 208 K HA 0.596 4.915 4.320 -0.002 0.000 0.243 208 K C -0.741 175.835 176.600 -0.041 0.000 0.968 208 K CA -0.807 55.431 56.287 -0.082 0.000 0.846 208 K CB 2.052 34.486 32.500 -0.110 0.000 1.141 208 K HN 0.545 nan 8.250 nan 0.000 0.434 209 T N 0.051 114.603 114.554 -0.003 0.000 2.900 209 T HA 0.553 4.902 4.350 -0.002 0.000 0.303 209 T C -0.820 173.939 174.700 0.097 0.000 1.142 209 T CA -0.800 61.336 62.100 0.060 0.000 1.007 209 T CB 1.825 70.720 68.868 0.045 0.000 1.156 209 T HN 0.430 nan 8.240 nan 0.000 0.490 210 V N -1.198 118.832 119.914 0.194 0.000 3.007 210 V HA 1.068 5.187 4.120 -0.002 0.000 0.311 210 V C -0.814 175.448 176.094 0.281 0.000 1.120 210 V CA -1.255 61.201 62.300 0.261 0.000 0.980 210 V CB 1.408 33.453 31.823 0.370 0.000 1.033 210 V HN 1.260 nan 8.190 nan 0.000 0.429 211 A N 3.051 125.993 122.820 0.203 0.000 2.515 211 A HA 1.005 5.324 4.320 -0.002 0.000 0.298 211 A C -3.151 174.391 177.584 -0.069 0.000 1.059 211 A CA -1.801 50.230 52.037 -0.011 0.000 0.698 211 A CB 1.814 20.801 19.000 -0.023 0.000 1.289 211 A HN 0.739 nan 8.150 nan 0.000 0.404 212 P HA 0.294 nan 4.420 nan 0.000 0.267 212 P C 0.477 177.750 177.300 -0.044 0.000 1.209 212 P CA 0.891 63.805 63.100 -0.310 0.000 0.763 212 P CB 0.652 31.965 31.700 -0.645 0.000 0.816 213 A N 3.534 126.415 122.820 0.101 0.000 1.875 213 A HA -0.226 4.093 4.320 -0.002 0.000 0.247 213 A C 1.284 178.885 177.584 0.028 0.000 1.213 213 A CA 0.997 53.082 52.037 0.080 0.000 0.776 213 A CB -1.316 17.733 19.000 0.082 0.000 1.097 213 A HN 0.711 nan 8.150 nan 0.000 0.325 214 E N 0.575 120.787 120.200 0.020 0.000 2.365 214 E HA 0.021 4.370 4.350 -0.002 0.000 0.188 214 E C 0.529 177.138 176.600 0.015 0.000 1.102 214 E CA -0.022 56.378 56.400 0.001 0.000 0.927 214 E CB -0.676 29.016 29.700 -0.013 0.000 1.073 214 E HN 0.699 nan 8.360 nan 0.000 0.467 215 C N 0.645 119.962 119.300 0.028 0.000 2.717 215 C HA -0.037 4.421 4.460 -0.002 0.000 0.392 215 C C 0.549 175.551 174.990 0.019 0.000 1.269 215 C CA 0.830 59.865 59.018 0.029 0.000 1.727 215 C CB -0.532 27.229 27.740 0.036 0.000 2.623 215 C HN 0.767 nan 8.230 nan 0.000 0.631 216 S N 0.000 115.711 115.700 0.018 0.000 2.498 216 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 216 S CA 0.000 58.208 58.200 0.013 0.000 1.107 216 S CB 0.000 63.205 63.200 0.008 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517