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 2o5w_1_D DATA FIRST_RESID 7 DATA SEQUENCE KRPVSILVVI YAQDTKRVLM LQRRDDPDFW QSVTGSVEEG ETAPQAAMRE DATA SEQUENCE VKEEVTIDVV AEQLTLIDCQ RTVEFEIFSH LRHRYAPGVT RNTESWFCLA DATA SEQUENCE LPHERQIVFT EHLAYKWLDA PAAAALTKSW SNRQAIEQFV I 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.336 176.600 -0.441 0.000 0.988 7 K CA 0.000 55.943 56.287 -0.574 0.000 0.838 7 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 8 R N 2.716 123.055 120.500 -0.268 0.000 2.254 8 R HA 0.309 4.649 4.340 -0.000 0.000 0.318 8 R C -2.515 173.812 176.300 0.046 0.000 1.031 8 R CA -1.424 54.625 56.100 -0.085 0.000 0.905 8 R CB 0.758 31.030 30.300 -0.046 0.000 1.050 8 R HN -0.070 nan 8.270 nan 0.000 0.456 9 P HA 0.121 nan 4.420 nan 0.000 0.235 9 P C -0.779 176.540 177.300 0.031 0.000 1.725 9 P CA -0.213 63.000 63.100 0.188 0.000 0.894 9 P CB 0.291 32.068 31.700 0.128 0.000 1.704 10 V N 0.112 120.047 119.914 0.034 0.000 2.569 10 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 10 V C 0.075 176.190 176.094 0.034 0.000 1.044 10 V CA -0.437 61.866 62.300 0.005 0.000 0.874 10 V CB 1.984 33.812 31.823 0.009 0.000 1.002 10 V HN 0.339 nan 8.190 nan 0.000 0.424 11 S N 4.870 120.593 115.700 0.038 0.000 2.627 11 S HA 0.920 5.390 4.470 -0.000 0.000 0.283 11 S C -0.848 173.835 174.600 0.139 0.000 1.127 11 S CA -0.784 57.474 58.200 0.096 0.000 0.863 11 S CB 2.295 65.571 63.200 0.127 0.000 1.121 11 S HN 0.852 nan 8.310 nan 0.000 0.479 12 I N -0.698 119.983 120.570 0.184 0.000 3.076 12 I HA 0.924 5.094 4.170 -0.000 0.000 0.313 12 I C -1.049 175.224 176.117 0.261 0.000 1.053 12 I CA -1.228 60.229 61.300 0.261 0.000 1.048 12 I CB 1.275 39.480 38.000 0.341 0.000 1.264 12 I HN 0.696 nan 8.210 nan 0.000 0.498 13 L N 2.709 124.116 121.223 0.306 0.000 2.476 13 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 13 L C -1.565 175.446 176.870 0.234 0.000 0.965 13 L CA -0.334 54.637 54.840 0.218 0.000 0.845 13 L CB 2.003 44.157 42.059 0.158 0.000 1.259 13 L HN 0.511 nan 8.230 nan 0.000 0.403 14 V N 5.830 125.844 119.914 0.167 0.000 2.304 14 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 14 V C -0.272 175.877 176.094 0.092 0.000 1.018 14 V CA -0.689 61.709 62.300 0.164 0.000 0.814 14 V CB 1.527 33.432 31.823 0.138 0.000 1.021 14 V HN 0.470 nan 8.190 nan 0.000 0.440 15 V N 6.770 126.734 119.914 0.083 0.000 2.313 15 V HA 0.305 4.425 4.120 -0.000 0.000 0.252 15 V C 0.298 176.503 176.094 0.185 0.000 1.112 15 V CA -0.008 62.336 62.300 0.072 0.000 0.984 15 V CB 0.021 31.850 31.823 0.009 0.000 1.157 15 V HN 0.645 nan 8.190 nan 0.000 0.493 16 I N 6.616 127.279 120.570 0.156 0.000 2.441 16 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 16 I C -0.132 176.195 176.117 0.350 0.000 1.049 16 I CA -0.171 61.250 61.300 0.201 0.000 1.381 16 I CB 0.508 38.568 38.000 0.100 0.000 1.409 16 I HN 0.709 nan 8.210 nan 0.000 0.523 17 Y N 4.650 125.074 120.300 0.207 0.000 2.609 17 Y HA 0.829 5.379 4.550 -0.000 0.000 0.336 17 Y C -0.915 175.124 175.900 0.231 0.000 1.129 17 Y CA -1.664 56.611 58.100 0.292 0.000 1.040 17 Y CB 0.812 39.381 38.460 0.181 0.000 1.310 17 Y HN 0.570 nan 8.280 nan 0.000 0.460 18 A N 2.659 125.577 122.820 0.163 0.000 2.327 18 A HA 0.360 4.680 4.320 -0.000 0.000 0.283 18 A C 0.493 178.031 177.584 -0.077 0.000 1.127 18 A CA -0.544 51.419 52.037 -0.124 0.000 0.810 18 A CB 0.936 19.766 19.000 -0.283 0.000 1.066 18 A HN 1.004 nan 8.150 nan 0.000 0.492 19 Q N 0.300 119.994 119.800 -0.177 0.000 2.096 19 Q HA -0.149 4.191 4.340 -0.000 0.000 0.197 19 Q C 1.176 177.170 176.000 -0.009 0.000 0.964 19 Q CA 1.663 57.421 55.803 -0.075 0.000 0.838 19 Q CB 0.004 28.660 28.738 -0.136 0.000 0.906 19 Q HN 0.977 nan 8.270 nan 0.000 0.444 20 D N -0.270 120.095 120.400 -0.058 0.000 2.091 20 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 20 D C 1.932 178.229 176.300 -0.005 0.000 0.980 20 D CA 2.051 56.035 54.000 -0.026 0.000 0.831 20 D CB -1.007 39.779 40.800 -0.023 0.000 0.987 20 D HN 0.248 nan 8.370 nan 0.000 0.460 21 T N -2.569 111.969 114.554 -0.026 0.000 2.995 21 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 21 T C 1.064 175.789 174.700 0.042 0.000 1.091 21 T CA 0.645 62.737 62.100 -0.014 0.000 1.128 21 T CB -0.289 68.538 68.868 -0.070 0.000 0.891 21 T HN 0.056 nan 8.240 nan 0.000 0.492 22 K N 0.672 121.129 120.400 0.096 0.000 3.209 22 K HA -0.134 4.186 4.320 -0.000 0.000 0.289 22 K C -0.016 176.687 176.600 0.171 0.000 1.191 22 K CA 0.519 56.907 56.287 0.167 0.000 0.851 22 K CB -1.361 31.197 32.500 0.098 0.000 1.242 22 K HN 0.621 nan 8.250 nan 0.000 0.480 23 R N -0.076 120.542 120.500 0.196 0.000 2.549 23 R HA 0.530 4.870 4.340 -0.000 0.000 0.267 23 R C 0.309 176.872 176.300 0.438 0.000 1.045 23 R CA -0.695 55.560 56.100 0.259 0.000 1.115 23 R CB 1.099 31.556 30.300 0.261 0.000 1.121 23 R HN -0.117 nan 8.270 nan 0.000 0.543 24 V N 2.173 122.321 119.914 0.390 0.000 2.604 24 V HA 0.227 4.347 4.120 -0.000 0.000 0.305 24 V C -0.518 175.669 176.094 0.156 0.000 1.043 24 V CA -1.040 61.445 62.300 0.309 0.000 0.888 24 V CB 1.673 33.569 31.823 0.121 0.000 0.995 24 V HN 0.475 nan 8.190 nan 0.000 0.429 25 L N 5.803 126.976 121.223 -0.083 0.000 2.369 25 L HA 0.449 4.789 4.340 -0.000 0.000 0.279 25 L C -0.204 176.535 176.870 -0.218 0.000 1.108 25 L CA 0.670 55.198 54.840 -0.521 0.000 0.852 25 L CB 0.304 41.932 42.059 -0.718 0.000 1.169 25 L HN 0.552 nan 8.230 nan 0.000 0.452 26 M N 6.528 126.035 119.600 -0.154 0.000 2.436 26 M HA 0.462 4.941 4.480 -0.000 0.000 0.331 26 M C -0.907 175.474 176.300 0.134 0.000 1.135 26 M CA -0.429 54.895 55.300 0.040 0.000 0.987 26 M CB 1.652 34.310 32.600 0.096 0.000 1.687 26 M HN 0.457 nan 8.290 nan 0.000 0.445 27 L N 1.842 123.089 121.223 0.039 0.000 2.349 27 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 27 L C 0.008 176.620 176.870 -0.431 0.000 0.996 27 L CA -0.559 54.081 54.840 -0.332 0.000 0.825 27 L CB 2.038 43.528 42.059 -0.948 0.000 1.243 27 L HN 0.655 nan 8.230 nan 0.000 0.412 28 Q N 3.612 122.915 119.800 -0.828 0.000 2.297 28 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 28 Q C -0.311 175.520 176.000 -0.281 0.000 1.006 28 Q CA -0.197 54.939 55.803 -1.113 0.000 0.896 28 Q CB 0.828 28.798 28.738 -1.280 0.000 1.186 28 Q HN 0.459 nan 8.270 nan 0.000 0.392 29 R N 2.271 122.646 120.500 -0.209 0.000 2.615 29 R HA 0.095 4.435 4.340 -0.000 0.000 0.270 29 R C 1.018 177.241 176.300 -0.128 0.000 1.081 29 R CA -0.164 55.889 56.100 -0.078 0.000 1.154 29 R CB 0.640 30.903 30.300 -0.061 0.000 1.063 29 R HN 0.705 nan 8.270 nan 0.000 0.519 30 R N 1.105 121.526 120.500 -0.133 0.000 2.075 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.220 30 R C 0.989 177.239 176.300 -0.084 0.000 1.118 30 R CA 1.875 57.914 56.100 -0.102 0.000 0.986 30 R CB -0.062 30.175 30.300 -0.105 0.000 0.884 30 R HN 0.708 nan 8.270 nan 0.000 0.439 31 D N -0.408 119.937 120.400 -0.092 0.000 2.183 31 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 31 D C -0.010 176.242 176.300 -0.080 0.000 0.969 31 D CA 0.764 54.715 54.000 -0.082 0.000 0.842 31 D CB -0.126 40.624 40.800 -0.084 0.000 0.957 31 D HN 0.102 nan 8.370 nan 0.000 0.484 32 D N -0.811 119.543 120.400 -0.076 0.000 2.402 32 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 32 D C -2.308 173.979 176.300 -0.022 0.000 1.294 32 D CA -2.294 51.686 54.000 -0.034 0.000 0.948 32 D CB 1.929 42.726 40.800 -0.005 0.000 1.202 32 D HN -0.250 nan 8.370 nan 0.000 0.561 33 P HA 0.024 nan 4.420 nan 0.000 0.230 33 P C 0.610 177.873 177.300 -0.062 0.000 1.158 33 P CA 0.463 63.507 63.100 -0.094 0.000 0.769 33 P CB 0.491 32.163 31.700 -0.048 0.000 0.807 34 D N -1.297 119.127 120.400 0.039 0.000 2.194 34 D HA -0.034 4.606 4.640 -0.000 0.000 0.204 34 D C 0.332 176.732 176.300 0.166 0.000 0.964 34 D CA 0.466 54.546 54.000 0.133 0.000 0.846 34 D CB -0.286 40.578 40.800 0.106 0.000 0.962 34 D HN 0.140 nan 8.370 nan 0.000 0.490 35 F N 1.282 121.212 119.950 -0.033 0.000 2.506 35 F HA 0.077 4.604 4.527 -0.000 0.000 0.369 35 F C -0.315 175.411 175.800 -0.124 0.000 1.114 35 F CA -0.243 57.750 58.000 -0.012 0.000 1.121 35 F CB 0.011 38.993 39.000 -0.029 0.000 1.104 35 F HN -0.195 nan 8.300 nan 0.000 0.564 36 W N 5.811 127.121 121.300 0.018 0.000 2.520 36 W HA 0.573 5.233 4.660 -0.000 0.000 0.323 36 W C -0.847 175.688 176.519 0.027 0.000 1.062 36 W CA -0.353 57.006 57.345 0.022 0.000 1.215 36 W CB 1.406 30.823 29.460 -0.070 0.000 1.340 36 W HN 0.467 nan 8.180 nan 0.000 0.516 37 Q N 0.724 120.675 119.800 0.252 0.000 2.578 37 Q HA 0.649 4.989 4.340 -0.000 0.000 0.284 37 Q C -0.880 175.148 176.000 0.048 0.000 0.960 37 Q CA -1.073 54.838 55.803 0.179 0.000 0.809 37 Q CB 1.556 30.497 28.738 0.338 0.000 1.462 37 Q HN 0.242 nan 8.270 nan 0.000 0.392 38 S N 0.111 115.825 115.700 0.023 0.000 2.641 38 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 38 S C 0.112 174.721 174.600 0.014 0.000 1.257 38 S CA -0.745 57.446 58.200 -0.014 0.000 0.983 38 S CB 0.772 63.962 63.200 -0.016 0.000 0.990 38 S HN 0.432 nan 8.310 nan 0.000 0.572 39 V N 2.386 122.312 119.914 0.019 0.000 2.540 39 V HA 0.294 4.413 4.120 -0.000 0.000 0.297 39 V C 0.783 176.938 176.094 0.100 0.000 1.024 39 V CA 0.316 62.657 62.300 0.068 0.000 1.105 39 V CB -0.181 31.676 31.823 0.057 0.000 0.938 39 V HN 1.044 nan 8.190 nan 0.000 0.482 40 T N 2.050 116.677 114.554 0.122 0.000 2.906 40 T HA 0.918 5.268 4.350 -0.000 0.000 0.295 40 T C -0.320 174.446 174.700 0.111 0.000 1.075 40 T CA -0.147 62.028 62.100 0.125 0.000 1.005 40 T CB 2.310 71.252 68.868 0.123 0.000 1.136 40 T HN 1.247 nan 8.240 nan 0.000 0.498 41 G N 0.551 109.420 108.800 0.115 0.000 2.387 41 G HA2 0.530 4.490 3.960 -0.000 0.000 0.294 41 G HA3 0.530 4.490 3.960 -0.000 0.000 0.294 41 G C -0.910 174.046 174.900 0.094 0.000 1.509 41 G CA -0.423 44.730 45.100 0.088 0.000 0.806 41 G HN 1.173 nan 8.290 nan 0.000 0.546 42 S N -1.114 114.626 115.700 0.067 0.000 2.672 42 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 42 S C 0.004 174.632 174.600 0.046 0.000 1.207 42 S CA -0.795 57.440 58.200 0.059 0.000 1.002 42 S CB 1.908 65.129 63.200 0.034 0.000 0.998 42 S HN 0.915 nan 8.310 nan 0.000 0.542 43 V N 2.063 122.003 119.914 0.043 0.000 2.432 43 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 43 V C 0.657 176.759 176.094 0.013 0.000 1.046 43 V CA -0.370 61.952 62.300 0.036 0.000 0.945 43 V CB 0.324 32.173 31.823 0.044 0.000 0.992 43 V HN 0.859 nan 8.190 nan 0.000 0.471 44 E N 2.380 122.584 120.200 0.007 0.000 2.421 44 E HA 0.198 4.548 4.350 -0.000 0.000 0.253 44 E C -0.042 176.556 176.600 -0.004 0.000 1.277 44 E CA -0.514 55.883 56.400 -0.004 0.000 0.968 44 E CB 0.697 30.393 29.700 -0.007 0.000 1.040 44 E HN 0.742 nan 8.360 nan 0.000 0.512 45 E N -0.730 119.464 120.200 -0.009 0.000 2.360 45 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 45 E C 0.503 177.100 176.600 -0.005 0.000 1.022 45 E CA 1.014 57.409 56.400 -0.008 0.000 0.887 45 E CB 0.399 30.092 29.700 -0.011 0.000 0.990 45 E HN 0.624 nan 8.360 nan 0.000 0.426 46 G N 3.541 112.339 108.800 -0.002 0.000 2.212 46 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 46 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 46 G C 0.003 174.903 174.900 0.000 0.000 0.978 46 G CA 0.429 45.528 45.100 -0.002 0.000 0.632 46 G HN 0.564 nan 8.290 nan 0.000 0.537 47 E N 1.544 121.745 120.200 0.002 0.000 2.266 47 E HA 0.463 4.813 4.350 -0.000 0.000 0.277 47 E C 0.962 177.571 176.600 0.015 0.000 1.018 47 E CA 0.211 56.614 56.400 0.005 0.000 0.840 47 E CB 0.957 30.660 29.700 0.005 0.000 1.082 47 E HN 0.435 nan 8.360 nan 0.000 0.395 48 T N -0.999 113.565 114.554 0.017 0.000 2.788 48 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 48 T C 1.228 175.964 174.700 0.060 0.000 0.984 48 T CA -0.230 61.892 62.100 0.037 0.000 0.972 48 T CB 1.295 70.184 68.868 0.035 0.000 1.039 48 T HN 0.460 nan 8.240 nan 0.000 0.530 49 A N 0.947 123.840 122.820 0.122 0.000 1.858 49 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 49 A C -0.151 177.512 177.584 0.131 0.000 1.190 49 A CA 1.172 53.351 52.037 0.236 0.000 0.617 49 A CB -1.984 17.239 19.000 0.372 0.000 0.827 49 A HN 0.729 nan 8.150 nan 0.000 0.443 50 P HA -0.088 nan 4.420 nan 0.000 0.223 50 P C 1.345 178.488 177.300 -0.262 0.000 1.151 50 P CA 1.053 63.892 63.100 -0.435 0.000 0.787 50 P CB -0.047 31.513 31.700 -0.232 0.000 0.788 51 Q N -0.581 119.155 119.800 -0.107 0.000 2.123 51 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 51 Q C 2.202 178.163 176.000 -0.064 0.000 0.966 51 Q CA 1.487 57.245 55.803 -0.074 0.000 0.845 51 Q CB -0.597 28.122 28.738 -0.033 0.000 0.907 51 Q HN 0.172 nan 8.270 nan 0.000 0.439 52 A N 1.062 123.860 122.820 -0.037 0.000 1.898 52 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 52 A C 2.275 179.840 177.584 -0.031 0.000 1.181 52 A CA 1.527 53.559 52.037 -0.008 0.000 0.620 52 A CB -0.787 18.239 19.000 0.045 0.000 0.819 52 A HN 0.393 nan 8.150 nan 0.000 0.442 53 A N -0.232 122.524 122.820 -0.106 0.000 1.865 53 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 53 A C 2.274 179.775 177.584 -0.138 0.000 1.191 53 A CA 1.994 53.936 52.037 -0.159 0.000 0.623 53 A CB -0.661 18.026 19.000 -0.522 0.000 0.826 53 A HN 0.526 nan 8.150 nan 0.000 0.444 54 M N -1.343 118.152 119.600 -0.176 0.000 2.144 54 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 54 M C 2.398 178.661 176.300 -0.062 0.000 1.067 54 M CA 2.064 57.295 55.300 -0.114 0.000 1.095 54 M CB -0.350 32.182 32.600 -0.112 0.000 1.365 54 M HN 0.528 nan 8.290 nan 0.000 0.406 55 R N 0.324 120.794 120.500 -0.050 0.000 2.073 55 R HA -0.108 4.231 4.340 -0.000 0.000 0.229 55 R C 1.964 178.257 176.300 -0.011 0.000 1.120 55 R CA 1.101 57.185 56.100 -0.026 0.000 0.967 55 R CB 0.044 30.332 30.300 -0.021 0.000 0.862 55 R HN 0.258 nan 8.270 nan 0.000 0.436 56 E N 0.375 120.573 120.200 -0.004 0.000 2.077 56 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 56 E C 2.060 178.673 176.600 0.023 0.000 0.989 56 E CA 1.217 57.629 56.400 0.019 0.000 0.800 56 E CB -0.178 29.547 29.700 0.041 0.000 0.746 56 E HN 0.187 nan 8.360 nan 0.000 0.452 57 V N 1.719 121.638 119.914 0.008 0.000 2.392 57 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 57 V C 2.502 178.600 176.094 0.007 0.000 1.059 57 V CA 1.779 64.084 62.300 0.008 0.000 1.051 57 V CB -0.397 31.421 31.823 -0.008 0.000 0.658 57 V HN 0.211 nan 8.190 nan 0.000 0.455 58 K N -0.120 120.279 120.400 -0.002 0.000 2.076 58 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 58 K C 2.146 178.748 176.600 0.004 0.000 1.051 58 K CA 1.395 57.680 56.287 -0.003 0.000 0.949 58 K CB -0.000 32.493 32.500 -0.011 0.000 0.726 58 K HN 0.540 nan 8.250 nan 0.000 0.443 59 E N 0.512 120.716 120.200 0.007 0.000 2.031 59 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 59 E C 1.927 178.546 176.600 0.031 0.000 0.994 59 E CA 1.568 57.975 56.400 0.012 0.000 0.800 59 E CB 0.119 29.825 29.700 0.010 0.000 0.752 59 E HN 0.376 nan 8.360 nan 0.000 0.447 60 E N -0.031 120.200 120.200 0.052 0.000 2.122 60 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 60 E C 1.557 178.225 176.600 0.113 0.000 0.977 60 E CA 1.351 57.814 56.400 0.106 0.000 0.820 60 E CB 0.505 30.292 29.700 0.145 0.000 0.770 60 E HN 0.238 nan 8.360 nan 0.000 0.462 61 V N -2.349 117.598 119.914 0.055 0.000 3.111 61 V HA 0.231 4.351 4.120 -0.000 0.000 0.343 61 V C 0.039 176.135 176.094 0.004 0.000 1.417 61 V CA -0.444 61.873 62.300 0.027 0.000 1.142 61 V CB 0.014 31.823 31.823 -0.023 0.000 1.114 61 V HN 0.027 nan 8.190 nan 0.000 0.520 62 T N 1.979 116.537 114.554 0.005 0.000 3.720 62 T HA -0.195 4.155 4.350 -0.000 0.000 0.381 62 T C -0.047 174.652 174.700 -0.002 0.000 0.763 62 T CA 1.581 63.678 62.100 -0.005 0.000 1.957 62 T CB -1.834 67.023 68.868 -0.017 0.000 1.767 62 T HN 0.735 nan 8.240 nan 0.000 0.743 63 I N 0.656 121.226 120.570 0.001 0.000 2.418 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 63 I C -0.102 176.013 176.117 -0.004 0.000 1.008 63 I CA -0.833 60.469 61.300 0.004 0.000 1.104 63 I CB 1.800 39.807 38.000 0.012 0.000 1.264 63 I HN -0.040 nan 8.210 nan 0.000 0.438 64 D N 6.107 126.504 120.400 -0.005 0.000 2.500 64 D HA 0.186 4.826 4.640 -0.000 0.000 0.219 64 D C 1.040 177.332 176.300 -0.013 0.000 1.137 64 D CA -0.211 53.783 54.000 -0.011 0.000 0.946 64 D CB 1.258 42.053 40.800 -0.010 0.000 1.022 64 D HN 0.268 nan 8.370 nan 0.000 0.518 65 V N 3.305 123.207 119.914 -0.020 0.000 2.370 65 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 65 V C 2.443 178.523 176.094 -0.023 0.000 1.068 65 V CA 1.279 63.565 62.300 -0.024 0.000 1.061 65 V CB -0.343 31.456 31.823 -0.039 0.000 0.656 65 V HN 0.442 nan 8.190 nan 0.000 0.455 66 V N -0.061 119.838 119.914 -0.025 0.000 2.261 66 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 66 V C 2.673 178.758 176.094 -0.015 0.000 1.047 66 V CA 2.190 64.477 62.300 -0.022 0.000 1.015 66 V CB -0.997 30.812 31.823 -0.023 0.000 0.642 66 V HN 0.577 nan 8.190 nan 0.000 0.446 67 A N -0.495 122.317 122.820 -0.012 0.000 1.902 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 67 A C 1.934 179.515 177.584 -0.006 0.000 1.181 67 A CA 1.647 53.679 52.037 -0.008 0.000 0.623 67 A CB -0.445 18.551 19.000 -0.006 0.000 0.818 67 A HN 0.648 nan 8.150 nan 0.000 0.443 68 E N -0.234 119.963 120.200 -0.005 0.000 2.416 68 E HA 0.067 4.417 4.350 -0.000 0.000 0.189 68 E C -0.335 176.261 176.600 -0.007 0.000 1.091 68 E CA -0.062 56.336 56.400 -0.003 0.000 0.889 68 E CB -0.163 29.538 29.700 0.001 0.000 1.015 68 E HN 0.608 nan 8.360 nan 0.000 0.479 69 Q N 0.141 119.936 119.800 -0.009 0.000 2.407 69 Q HA -0.224 4.116 4.340 -0.000 0.000 0.277 69 Q C -0.413 175.579 176.000 -0.013 0.000 1.161 69 Q CA 0.337 56.134 55.803 -0.010 0.000 0.924 69 Q CB -1.367 27.367 28.738 -0.007 0.000 1.318 69 Q HN 0.432 nan 8.270 nan 0.000 0.513 70 L N -0.074 121.139 121.223 -0.016 0.000 2.436 70 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 70 L C 0.741 177.599 176.870 -0.019 0.000 1.168 70 L CA -0.096 54.732 54.840 -0.020 0.000 0.815 70 L CB 0.857 42.903 42.059 -0.020 0.000 1.109 70 L HN -0.067 nan 8.230 nan 0.000 0.462 71 T N 3.258 117.802 114.554 -0.016 0.000 2.832 71 T HA 0.308 4.658 4.350 -0.000 0.000 0.313 71 T C -0.168 174.534 174.700 0.003 0.000 1.035 71 T CA -0.338 61.759 62.100 -0.005 0.000 0.950 71 T CB 0.509 69.380 68.868 0.005 0.000 0.984 71 T HN 0.223 nan 8.240 nan 0.000 0.486 72 L N 5.712 126.929 121.223 -0.011 0.000 2.363 72 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 72 L C -0.349 176.548 176.870 0.045 0.000 1.106 72 L CA -0.093 54.740 54.840 -0.010 0.000 0.859 72 L CB -0.183 41.808 42.059 -0.113 0.000 1.223 72 L HN 0.594 nan 8.230 nan 0.000 0.446 73 I N 4.354 124.986 120.570 0.104 0.000 2.371 73 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 73 I C 0.545 176.809 176.117 0.245 0.000 1.028 73 I CA -0.330 61.043 61.300 0.121 0.000 1.345 73 I CB 0.821 38.866 38.000 0.074 0.000 1.407 73 I HN 0.533 nan 8.210 nan 0.000 0.501 74 D N 7.513 128.072 120.400 0.264 0.000 2.542 74 D HA -0.023 4.617 4.640 -0.000 0.000 0.242 74 D C -0.108 176.193 176.300 0.002 0.000 1.207 74 D CA -0.176 53.990 54.000 0.277 0.000 1.172 74 D CB -0.105 40.832 40.800 0.228 0.000 1.126 74 D HN 0.428 nan 8.370 nan 0.000 0.500 75 C N 2.682 121.907 119.300 -0.126 0.000 2.502 75 C HA -0.071 4.389 4.460 -0.000 0.000 0.404 75 C C 1.891 176.728 174.990 -0.254 0.000 1.409 75 C CA -0.347 58.446 59.018 -0.375 0.000 1.648 75 C CB -0.134 27.088 27.740 -0.862 0.000 2.571 75 C HN 0.633 nan 8.230 nan 0.000 0.601 76 Q N 1.646 121.376 119.800 -0.117 0.000 1.615 76 Q HA -0.030 4.309 4.340 -0.000 0.000 0.457 76 Q C 0.382 176.290 176.000 -0.153 0.000 0.949 76 Q CA 0.811 56.564 55.803 -0.083 0.000 0.901 76 Q CB -0.000 28.736 28.738 -0.003 0.000 0.929 76 Q HN 0.625 nan 8.270 nan 0.000 0.395 77 R N 1.279 121.716 120.500 -0.105 0.000 2.193 77 R HA -0.131 4.209 4.340 -0.000 0.000 0.295 77 R C -1.372 174.610 176.300 -0.529 0.000 1.096 77 R CA 0.847 56.755 56.100 -0.321 0.000 1.042 77 R CB -1.848 28.294 30.300 -0.264 0.000 2.840 77 R HN 0.417 nan 8.270 nan 0.000 0.515 78 T N 2.452 116.750 114.554 -0.428 0.000 2.786 78 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 78 T C 0.298 174.779 174.700 -0.366 0.000 0.992 78 T CA -0.593 61.278 62.100 -0.382 0.000 0.954 78 T CB 1.616 70.355 68.868 -0.216 0.000 0.934 78 T HN 0.358 nan 8.240 nan 0.000 0.440 79 V N 0.840 120.530 119.914 -0.374 0.000 3.046 79 V HA 0.736 4.856 4.120 -0.000 0.000 0.316 79 V C -0.523 175.544 176.094 -0.045 0.000 1.104 79 V CA -1.137 61.066 62.300 -0.160 0.000 1.006 79 V CB 2.117 33.895 31.823 -0.075 0.000 1.058 79 V HN 0.746 nan 8.190 nan 0.000 0.440 80 E N 1.508 121.747 120.200 0.066 0.000 2.183 80 E HA 0.611 4.961 4.350 -0.000 0.000 0.271 80 E C -1.652 175.093 176.600 0.241 0.000 0.919 80 E CA -0.321 56.086 56.400 0.011 0.000 0.781 80 E CB 2.539 32.233 29.700 -0.010 0.000 1.140 80 E HN 0.723 nan 8.360 nan 0.000 0.402 81 F N -1.145 118.879 119.950 0.124 0.000 2.563 81 F HA 0.481 5.007 4.527 -0.000 0.000 0.316 81 F C 0.013 175.841 175.800 0.046 0.000 1.076 81 F CA -1.489 56.631 58.000 0.200 0.000 0.921 81 F CB 0.760 39.785 39.000 0.040 0.000 1.209 81 F HN 0.226 nan 8.300 nan 0.000 0.462 82 E N 2.512 122.909 120.200 0.329 0.000 2.480 82 E HA 0.147 4.497 4.350 -0.000 0.000 0.258 82 E C -0.364 176.296 176.600 0.101 0.000 0.984 82 E CA 0.117 56.601 56.400 0.140 0.000 0.930 82 E CB 0.430 30.216 29.700 0.143 0.000 0.936 82 E HN 0.575 nan 8.360 nan 0.000 0.466 83 I N 4.914 125.446 120.570 -0.063 0.000 2.556 83 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 83 I C 0.217 176.292 176.117 -0.069 0.000 1.114 83 I CA -0.333 60.876 61.300 -0.152 0.000 1.418 83 I CB 0.202 37.958 38.000 -0.408 0.000 1.394 83 I HN 0.431 nan 8.210 nan 0.000 0.552 84 F N 4.756 124.690 119.950 -0.025 0.000 2.604 84 F HA -0.129 4.397 4.527 -0.000 0.000 0.390 84 F C 1.967 177.657 175.800 -0.183 0.000 1.053 84 F CA 0.395 58.320 58.000 -0.125 0.000 1.256 84 F CB 0.040 38.855 39.000 -0.309 0.000 0.996 84 F HN 0.616 nan 8.300 nan 0.000 0.564 85 S N 2.260 118.063 115.700 0.172 0.000 2.400 85 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 85 S C 1.759 176.433 174.600 0.124 0.000 1.025 85 S CA 1.553 59.830 58.200 0.129 0.000 0.993 85 S CB -0.843 62.453 63.200 0.161 0.000 0.808 85 S HN 0.815 nan 8.310 nan 0.000 0.478 86 H N -0.113 119.056 119.070 0.165 0.000 2.548 86 H HA 0.271 4.827 4.556 -0.000 0.000 0.268 86 H C 1.334 176.821 175.328 0.264 0.000 0.975 86 H CA 0.265 56.401 56.048 0.147 0.000 1.195 86 H CB -0.239 29.568 29.762 0.075 0.000 1.397 86 H HN 0.344 nan 8.280 nan 0.000 0.572 87 L N 0.742 121.960 121.223 -0.007 0.000 2.554 87 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 87 L C 2.644 179.651 176.870 0.229 0.000 1.104 87 L CA 0.408 55.338 54.840 0.151 0.000 0.866 87 L CB -0.391 41.726 42.059 0.097 0.000 1.047 87 L HN 0.096 nan 8.230 nan 0.000 0.468 88 R N -0.411 120.188 120.500 0.165 0.000 2.249 88 R HA -0.206 4.133 4.340 -0.000 0.000 0.230 88 R C 1.905 178.349 176.300 0.239 0.000 1.121 88 R CA 1.699 57.861 56.100 0.104 0.000 0.997 88 R CB -0.124 30.216 30.300 0.068 0.000 0.867 88 R HN 0.698 nan 8.270 nan 0.000 0.465 89 H N -3.318 115.840 119.070 0.147 0.000 2.563 89 H HA 0.190 4.746 4.556 -0.000 0.000 0.264 89 H C 1.737 177.150 175.328 0.142 0.000 0.957 89 H CA -0.147 55.977 56.048 0.127 0.000 1.173 89 H CB 0.060 29.875 29.762 0.089 0.000 1.420 89 H HN -0.044 nan 8.280 nan 0.000 0.551 90 R N -0.071 120.277 120.500 -0.253 0.000 2.307 90 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 90 R C -0.603 175.595 176.300 -0.170 0.000 1.000 90 R CA 0.165 56.116 56.100 -0.247 0.000 1.023 90 R CB 0.187 30.324 30.300 -0.273 0.000 0.908 90 R HN 0.277 nan 8.270 nan 0.000 0.473 91 Y N -0.849 119.406 120.300 -0.075 0.000 2.568 91 Y HA 0.466 5.016 4.550 -0.000 0.000 0.327 91 Y C 0.405 176.295 175.900 -0.017 0.000 1.163 91 Y CA -1.661 56.416 58.100 -0.037 0.000 1.219 91 Y CB 0.740 39.184 38.460 -0.026 0.000 1.308 91 Y HN -0.101 nan 8.280 nan 0.000 0.503 92 A N 2.277 125.182 122.820 0.142 0.000 2.498 92 A HA 0.309 4.629 4.320 -0.000 0.000 0.239 92 A C -2.459 175.176 177.584 0.086 0.000 1.068 92 A CA -1.201 50.884 52.037 0.081 0.000 0.766 92 A CB -0.850 18.182 19.000 0.053 0.000 1.003 92 A HN 0.478 nan 8.150 nan 0.000 0.497 93 P HA 0.196 nan 4.420 nan 0.000 0.260 93 P C 0.988 178.315 177.300 0.044 0.000 1.172 93 P CA 2.040 65.175 63.100 0.058 0.000 0.760 93 P CB 0.400 32.128 31.700 0.046 0.000 0.773 94 G N 1.621 110.444 108.800 0.039 0.000 2.157 94 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.239 94 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.239 94 G C -0.024 174.886 174.900 0.016 0.000 0.982 94 G CA -0.004 45.110 45.100 0.024 0.000 0.650 94 G HN 0.697 nan 8.290 nan 0.000 0.527 95 V N -0.694 119.232 119.914 0.021 0.000 2.347 95 V HA 0.839 4.959 4.120 -0.000 0.000 0.280 95 V C 0.833 176.893 176.094 -0.056 0.000 1.021 95 V CA 0.548 62.845 62.300 -0.005 0.000 0.847 95 V CB 0.983 32.823 31.823 0.028 0.000 0.990 95 V HN 0.864 nan 8.190 nan 0.000 0.444 96 T N 1.544 116.059 114.554 -0.066 0.000 3.044 96 T HA 0.440 4.790 4.350 -0.000 0.000 0.260 96 T C 0.560 175.193 174.700 -0.113 0.000 1.019 96 T CA -0.243 61.808 62.100 -0.081 0.000 0.921 96 T CB 0.144 68.993 68.868 -0.031 0.000 1.053 96 T HN 0.588 nan 8.240 nan 0.000 0.533 97 R N 1.651 122.071 120.500 -0.134 0.000 2.740 97 R HA 0.576 4.916 4.340 -0.000 0.000 0.282 97 R C -1.054 175.087 176.300 -0.264 0.000 0.969 97 R CA -0.651 55.347 56.100 -0.171 0.000 0.918 97 R CB 1.216 31.453 30.300 -0.104 0.000 1.175 97 R HN 0.177 nan 8.270 nan 0.000 0.464 98 N N 0.961 119.392 118.700 -0.448 0.000 2.354 98 N HA 0.239 4.979 4.740 -0.000 0.000 0.287 98 N C -1.343 173.841 175.510 -0.543 0.000 1.016 98 N CA -0.347 52.391 53.050 -0.519 0.000 0.871 98 N CB 1.661 39.711 38.487 -0.728 0.000 1.299 98 N HN 0.504 nan 8.380 nan 0.000 0.482 99 T N 1.962 116.346 114.554 -0.284 0.000 2.761 99 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 99 T C 0.079 174.682 174.700 -0.162 0.000 0.934 99 T CA -0.314 61.667 62.100 -0.199 0.000 1.091 99 T CB 0.972 69.774 68.868 -0.111 0.000 0.896 99 T HN 0.476 nan 8.240 nan 0.000 0.515 100 E N 2.477 122.603 120.200 -0.124 0.000 2.218 100 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 100 E C -1.019 175.582 176.600 0.002 0.000 0.879 100 E CA -0.615 55.801 56.400 0.026 0.000 0.762 100 E CB 1.044 30.880 29.700 0.228 0.000 1.166 100 E HN 0.516 nan 8.360 nan 0.000 0.415 101 S N 3.842 119.551 115.700 0.015 0.000 2.480 101 S HA 0.367 4.837 4.470 -0.000 0.000 0.286 101 S C -0.934 173.624 174.600 -0.069 0.000 1.180 101 S CA -0.747 57.367 58.200 -0.143 0.000 1.075 101 S CB 0.374 63.463 63.200 -0.184 0.000 0.996 101 S HN 0.382 nan 8.310 nan 0.000 0.487 102 W N 2.828 123.889 121.300 -0.397 0.000 2.365 102 W HA 0.606 5.265 4.660 -0.000 0.000 0.316 102 W C -0.707 175.403 176.519 -0.682 0.000 1.164 102 W CA -1.440 55.695 57.345 -0.351 0.000 1.204 102 W CB -0.228 29.140 29.460 -0.153 0.000 1.213 102 W HN 0.446 nan 8.180 nan 0.000 0.539 103 F N 1.188 121.221 119.950 0.139 0.000 2.611 103 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 103 F C -0.067 175.732 175.800 -0.002 0.000 1.061 103 F CA -0.963 57.052 58.000 0.025 0.000 0.954 103 F CB 1.366 40.388 39.000 0.036 0.000 1.301 103 F HN 0.025 nan 8.300 nan 0.000 0.482 104 C N 1.734 121.159 119.300 0.208 0.000 2.802 104 C HA 0.811 5.271 4.460 -0.000 0.000 0.307 104 C C -1.157 173.938 174.990 0.177 0.000 1.222 104 C CA -0.852 58.277 59.018 0.185 0.000 1.580 104 C CB 1.753 29.595 27.740 0.169 0.000 2.119 104 C HN 0.664 nan 8.230 nan 0.000 0.479 105 L N 2.758 124.090 121.223 0.182 0.000 2.529 105 L HA 0.661 5.001 4.340 -0.000 0.000 0.260 105 L C -0.036 176.795 176.870 -0.064 0.000 0.997 105 L CA 0.023 54.904 54.840 0.067 0.000 0.885 105 L CB 0.722 42.814 42.059 0.055 0.000 1.185 105 L HN 0.845 nan 8.230 nan 0.000 0.442 106 A N 5.673 128.346 122.820 -0.245 0.000 2.362 106 A HA 0.698 5.018 4.320 -0.000 0.000 0.276 106 A C -0.574 176.808 177.584 -0.337 0.000 1.153 106 A CA -0.291 51.339 52.037 -0.678 0.000 0.813 106 A CB 0.051 18.653 19.000 -0.665 0.000 1.081 106 A HN 0.697 nan 8.150 nan 0.000 0.507 107 L N 4.295 125.338 121.223 -0.300 0.000 2.334 107 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 107 L C -1.336 175.390 176.870 -0.240 0.000 1.036 107 L CA -2.096 52.642 54.840 -0.170 0.000 0.807 107 L CB 1.567 43.600 42.059 -0.044 0.000 1.231 107 L HN 0.501 nan 8.230 nan 0.000 0.438 108 P HA -0.102 nan 4.420 nan 0.000 0.216 108 P C -0.043 176.860 177.300 -0.661 0.000 1.153 108 P CA 1.509 64.322 63.100 -0.479 0.000 0.844 108 P CB 0.226 31.585 31.700 -0.567 0.000 0.787 109 H N -1.213 117.786 119.070 -0.119 0.000 2.865 109 H HA 0.356 4.912 4.556 -0.000 0.000 0.372 109 H C 0.223 175.395 175.328 -0.260 0.000 1.173 109 H CA -0.915 55.034 56.048 -0.164 0.000 1.147 109 H CB 1.359 31.049 29.762 -0.120 0.000 1.805 109 H HN -0.002 nan 8.280 nan 0.000 0.553 110 E N 1.403 121.415 120.200 -0.314 0.000 2.447 110 E HA 0.145 4.495 4.350 -0.000 0.000 0.259 110 E C 0.409 176.860 176.600 -0.247 0.000 1.196 110 E CA 0.094 56.059 56.400 -0.726 0.000 0.995 110 E CB 0.918 29.992 29.700 -1.043 0.000 0.974 110 E HN 0.549 nan 8.360 nan 0.000 0.465 111 R N 0.191 120.674 120.500 -0.028 0.000 2.728 111 R HA 0.232 4.571 4.340 -0.000 0.000 0.274 111 R C -1.329 175.234 176.300 0.438 0.000 1.032 111 R CA -0.999 55.217 56.100 0.194 0.000 0.866 111 R CB 0.560 30.955 30.300 0.157 0.000 1.263 111 R HN 0.320 nan 8.270 nan 0.000 0.475 112 Q N 1.003 120.990 119.800 0.312 0.000 2.337 112 Q HA 0.333 4.673 4.340 -0.000 0.000 0.270 112 Q C -1.044 175.035 176.000 0.133 0.000 1.002 112 Q CA 0.292 56.293 55.803 0.330 0.000 0.888 112 Q CB 0.722 29.602 28.738 0.236 0.000 1.222 112 Q HN 0.483 nan 8.270 nan 0.000 0.400 113 I N 3.542 124.012 120.570 -0.168 0.000 2.433 113 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 113 I C -0.955 175.069 176.117 -0.154 0.000 1.001 113 I CA -0.552 60.566 61.300 -0.304 0.000 1.119 113 I CB 2.115 39.754 38.000 -0.602 0.000 1.289 113 I HN 0.415 nan 8.210 nan 0.000 0.438 114 V N 8.073 127.945 119.914 -0.070 0.000 2.222 114 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 114 V C 0.096 176.137 176.094 -0.087 0.000 1.210 114 V CA -0.511 61.730 62.300 -0.098 0.000 1.079 114 V CB -1.610 30.166 31.823 -0.079 0.000 1.265 114 V HN 0.490 nan 8.190 nan 0.000 0.494 115 F N 2.110 121.999 119.950 -0.102 0.000 2.390 115 F HA 0.637 5.164 4.527 -0.000 0.000 0.307 115 F C 1.227 177.032 175.800 0.009 0.000 1.227 115 F CA 0.105 58.079 58.000 -0.043 0.000 1.179 115 F CB 0.213 39.201 39.000 -0.021 0.000 1.280 115 F HN 0.361 nan 8.300 nan 0.000 0.548 116 T N -3.081 111.578 114.554 0.175 0.000 3.358 116 T HA 0.204 4.554 4.350 -0.000 0.000 0.263 116 T C 0.709 175.458 174.700 0.081 0.000 0.998 116 T CA 0.303 62.425 62.100 0.037 0.000 1.130 116 T CB -0.485 68.389 68.868 0.010 0.000 1.165 116 T HN 0.577 nan 8.240 nan 0.000 0.426 117 E N 1.032 121.277 120.200 0.075 0.000 2.444 117 E HA 0.240 4.590 4.350 -0.000 0.000 0.191 117 E C -0.011 176.459 176.600 -0.217 0.000 1.041 117 E CA -0.249 56.105 56.400 -0.077 0.000 0.883 117 E CB 0.122 29.728 29.700 -0.156 0.000 1.024 117 E HN 0.602 nan 8.360 nan 0.000 0.470 118 H N 0.066 119.232 119.070 0.161 0.000 2.616 118 H HA 0.255 4.811 4.556 -0.000 0.000 0.353 118 H C 0.961 176.383 175.328 0.157 0.000 1.170 118 H CA -0.584 55.506 56.048 0.070 0.000 1.212 118 H CB 1.906 31.636 29.762 -0.053 0.000 1.653 118 H HN 0.008 nan 8.280 nan 0.000 0.537 119 L N 0.332 121.606 121.223 0.084 0.000 2.179 119 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 119 L C 0.788 177.680 176.870 0.037 0.000 1.096 119 L CA 0.754 55.644 54.840 0.082 0.000 0.779 119 L CB 0.148 42.184 42.059 -0.040 0.000 0.922 119 L HN 0.607 nan 8.230 nan 0.000 0.443 120 A N -1.783 120.815 122.820 -0.370 0.000 2.540 120 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 120 A C -1.979 175.236 177.584 -0.614 0.000 1.083 120 A CA -0.496 51.197 52.037 -0.574 0.000 0.650 120 A CB 0.913 19.823 19.000 -0.150 0.000 1.292 120 A HN 0.118 nan 8.150 nan 0.000 0.435 121 Y N -1.033 118.934 120.300 -0.556 0.000 2.615 121 Y HA 0.912 5.462 4.550 -0.000 0.000 0.341 121 Y C -0.783 175.068 175.900 -0.082 0.000 1.089 121 Y CA -1.143 56.774 58.100 -0.306 0.000 1.049 121 Y CB 1.352 39.540 38.460 -0.453 0.000 1.296 121 Y HN 0.789 nan 8.280 nan 0.000 0.470 122 K N 0.891 121.191 120.400 -0.166 0.000 2.556 122 K HA 0.361 4.681 4.320 -0.000 0.000 0.274 122 K C -2.380 174.060 176.600 -0.267 0.000 0.966 122 K CA -0.606 55.520 56.287 -0.269 0.000 0.865 122 K CB 2.205 34.561 32.500 -0.240 0.000 1.444 122 K HN 0.801 nan 8.250 nan 0.000 0.433 123 W N 3.303 124.587 121.300 -0.027 0.000 2.329 123 W HA 0.505 5.165 4.660 -0.000 0.000 0.312 123 W C -0.749 175.747 176.519 -0.039 0.000 1.054 123 W CA -0.529 56.827 57.345 0.017 0.000 1.245 123 W CB 0.834 30.324 29.460 0.049 0.000 1.255 123 W HN 0.110 nan 8.180 nan 0.000 0.436 124 L N 4.624 125.947 121.223 0.167 0.000 2.386 124 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 124 L C 0.178 177.098 176.870 0.084 0.000 0.993 124 L CA -1.231 53.641 54.840 0.053 0.000 0.819 124 L CB 1.460 43.477 42.059 -0.069 0.000 1.294 124 L HN 0.402 nan 8.230 nan 0.000 0.414 125 D N 2.116 122.546 120.400 0.051 0.000 2.472 125 D HA 0.005 4.644 4.640 -0.000 0.000 0.237 125 D C 0.971 177.279 176.300 0.013 0.000 1.141 125 D CA 0.123 54.148 54.000 0.041 0.000 0.875 125 D CB 1.644 42.455 40.800 0.019 0.000 1.192 125 D HN 0.645 nan 8.370 nan 0.000 0.450 126 A N 3.482 126.309 122.820 0.011 0.000 1.896 126 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 126 A C -0.302 177.261 177.584 -0.036 0.000 1.206 126 A CA 1.718 53.744 52.037 -0.018 0.000 0.647 126 A CB -1.712 17.264 19.000 -0.041 0.000 0.828 126 A HN 0.551 nan 8.150 nan 0.000 0.455 127 P HA 0.077 nan 4.420 nan 0.000 0.229 127 P C 1.426 178.697 177.300 -0.048 0.000 1.160 127 P CA 1.319 64.396 63.100 -0.040 0.000 0.777 127 P CB -0.036 31.645 31.700 -0.033 0.000 0.814 128 A N 0.645 123.434 122.820 -0.052 0.000 1.854 128 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 128 A C 2.356 179.883 177.584 -0.095 0.000 1.192 128 A CA 1.868 53.861 52.037 -0.074 0.000 0.611 128 A CB -1.592 17.360 19.000 -0.079 0.000 0.832 128 A HN 0.173 nan 8.150 nan 0.000 0.442 129 A N 0.034 122.802 122.820 -0.086 0.000 1.908 129 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 129 A C 2.524 180.059 177.584 -0.081 0.000 1.181 129 A CA 2.441 54.423 52.037 -0.091 0.000 0.627 129 A CB -1.174 17.791 19.000 -0.058 0.000 0.818 129 A HN 1.147 nan 8.150 nan 0.000 0.445 130 A N -0.206 122.573 122.820 -0.069 0.000 1.873 130 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 130 A C 2.470 180.019 177.584 -0.058 0.000 1.193 130 A CA 2.546 54.545 52.037 -0.063 0.000 0.629 130 A CB -1.056 17.913 19.000 -0.053 0.000 0.826 130 A HN 1.225 nan 8.150 nan 0.000 0.447 131 A N -1.617 121.167 122.820 -0.060 0.000 2.119 131 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 131 A C 1.988 179.531 177.584 -0.069 0.000 1.152 131 A CA 1.332 53.337 52.037 -0.054 0.000 0.708 131 A CB -0.335 18.636 19.000 -0.049 0.000 0.805 131 A HN 0.606 nan 8.150 nan 0.000 0.460 132 L N -0.747 120.419 121.223 -0.095 0.000 2.162 132 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 132 L C 1.367 178.179 176.870 -0.097 0.000 1.086 132 L CA 1.584 56.355 54.840 -0.116 0.000 0.778 132 L CB -0.619 41.319 42.059 -0.202 0.000 0.928 132 L HN 0.217 nan 8.230 nan 0.000 0.446 133 T N -0.519 113.973 114.554 -0.104 0.000 2.930 133 T HA 0.016 4.366 4.350 -0.000 0.000 0.306 133 T C 1.057 175.605 174.700 -0.254 0.000 1.045 133 T CA 0.052 62.049 62.100 -0.172 0.000 1.134 133 T CB 0.565 69.353 68.868 -0.133 0.000 0.961 133 T HN 0.317 nan 8.240 nan 0.000 0.545 134 K N 2.340 122.416 120.400 -0.540 0.000 2.426 134 K HA 0.109 4.429 4.320 -0.000 0.000 0.193 134 K C 0.732 177.195 176.600 -0.229 0.000 1.028 134 K CA -0.024 55.998 56.287 -0.441 0.000 1.047 134 K CB 0.351 32.471 32.500 -0.634 0.000 0.821 134 K HN 0.439 nan 8.250 nan 0.000 0.513 135 S N 1.298 116.838 115.700 -0.266 0.000 2.422 135 S HA 0.058 4.528 4.470 -0.000 0.000 0.298 135 S C 1.125 175.641 174.600 -0.140 0.000 1.118 135 S CA -1.072 57.044 58.200 -0.140 0.000 1.083 135 S CB 0.278 63.407 63.200 -0.117 0.000 0.971 135 S HN 0.454 nan 8.310 nan 0.000 0.478 136 W N 4.860 126.135 121.300 -0.041 0.000 2.342 136 W HA -0.132 4.528 4.660 -0.000 0.000 0.297 136 W C 1.450 177.985 176.519 0.026 0.000 1.213 136 W CA 1.325 58.666 57.345 -0.006 0.000 1.251 136 W CB -1.685 27.789 29.460 0.024 0.000 1.136 136 W HN 0.801 nan 8.180 nan 0.000 0.526 137 S N 0.771 115.918 115.700 -0.923 0.000 2.368 137 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 137 S C 1.685 176.053 174.600 -0.387 0.000 1.029 137 S CA 1.385 59.160 58.200 -0.710 0.000 0.988 137 S CB -1.350 61.320 63.200 -0.883 0.000 0.838 137 S HN 0.503 nan 8.310 nan 0.000 0.462 138 N N 1.152 119.633 118.700 -0.365 0.000 2.309 138 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 138 N C 2.164 177.517 175.510 -0.261 0.000 1.018 138 N CA 0.568 53.429 53.050 -0.314 0.000 0.876 138 N CB -0.068 38.315 38.487 -0.174 0.000 0.972 138 N HN 0.477 nan 8.380 nan 0.000 0.434 139 R N 0.737 121.140 120.500 -0.163 0.000 2.062 139 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 139 R C 2.111 178.360 176.300 -0.086 0.000 1.136 139 R CA 1.314 57.362 56.100 -0.085 0.000 0.948 139 R CB -0.082 30.221 30.300 0.004 0.000 0.845 139 R HN 0.335 nan 8.270 nan 0.000 0.430 140 Q N -0.099 119.691 119.800 -0.017 0.000 2.077 140 Q HA -0.203 4.136 4.340 -0.000 0.000 0.206 140 Q C 2.159 178.051 176.000 -0.180 0.000 0.989 140 Q CA 1.878 57.715 55.803 0.056 0.000 0.853 140 Q CB -0.211 28.782 28.738 0.424 0.000 0.907 140 Q HN 0.467 nan 8.270 nan 0.000 0.418 141 A N 1.052 123.451 122.820 -0.702 0.000 1.865 141 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 141 A C 2.054 179.492 177.584 -0.243 0.000 1.191 141 A CA 1.404 52.968 52.037 -0.788 0.000 0.623 141 A CB -0.789 17.434 19.000 -1.294 0.000 0.826 141 A HN 0.326 nan 8.150 nan 0.000 0.444 142 I N -0.423 120.004 120.570 -0.238 0.000 2.208 142 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 142 I C 2.555 178.599 176.117 -0.122 0.000 1.097 142 I CA 1.842 63.054 61.300 -0.146 0.000 1.363 142 I CB -0.377 37.549 38.000 -0.124 0.000 1.051 142 I HN 0.463 nan 8.210 nan 0.000 0.413 143 E N 0.069 120.201 120.200 -0.113 0.000 2.072 143 E HA -0.223 4.127 4.350 -0.000 0.000 0.190 143 E C 2.226 178.748 176.600 -0.130 0.000 0.982 143 E CA 0.962 57.307 56.400 -0.091 0.000 0.803 143 E CB -0.047 29.622 29.700 -0.051 0.000 0.755 143 E HN 0.564 nan 8.360 nan 0.000 0.453 144 Q N -0.758 118.930 119.800 -0.186 0.000 2.187 144 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 144 Q C 1.132 176.801 176.000 -0.552 0.000 0.957 144 Q CA 0.852 56.417 55.803 -0.397 0.000 0.857 144 Q CB 0.269 28.691 28.738 -0.526 0.000 0.929 144 Q HN 0.245 nan 8.270 nan 0.000 0.453 145 F N -1.891 118.034 119.950 -0.041 0.000 2.706 145 F HA 0.111 4.638 4.527 -0.000 0.000 0.308 145 F C 1.440 177.111 175.800 -0.215 0.000 1.095 145 F CA -0.013 57.948 58.000 -0.064 0.000 1.244 145 F CB 0.852 39.851 39.000 -0.002 0.000 1.063 145 F HN -0.189 nan 8.300 nan 0.000 0.582 146 V N -0.828 118.997 119.914 -0.149 0.000 3.013 146 V HA 0.191 4.311 4.120 -0.000 0.000 0.238 146 V C 1.018 177.012 176.094 -0.166 0.000 1.161 146 V CA 0.246 62.352 62.300 -0.323 0.000 1.170 146 V CB 0.353 31.922 31.823 -0.423 0.000 0.917 146 V HN -0.091 nan 8.190 nan 0.000 0.478 147 I N 0.000 120.499 120.570 -0.119 0.000 2.984 147 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 147 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 147 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494