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 2xz6_1_G DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 2 A N 1.401 124.210 122.820 -0.017 0.000 1.927 2 A HA -0.283 4.037 4.320 0.000 0.000 0.220 2 A C 1.816 179.385 177.584 -0.024 0.000 1.185 2 A CA 2.251 54.276 52.037 -0.020 0.000 0.639 2 A CB -0.817 18.174 19.000 -0.014 0.000 0.820 2 A HN 0.393 nan 8.150 nan 0.000 0.451 3 N N -0.390 118.301 118.700 -0.015 0.000 2.062 3 N HA -0.126 4.614 4.740 0.000 0.000 0.191 3 N C 1.665 177.149 175.510 -0.042 0.000 1.042 3 N CA 1.583 54.633 53.050 -0.000 0.000 0.845 3 N CB -0.687 37.814 38.487 0.024 0.000 1.024 3 N HN 0.404 nan 8.380 nan 0.000 0.424 4 L N 1.099 122.273 121.223 -0.082 0.000 2.129 4 L HA -0.071 4.269 4.340 0.000 0.000 0.212 4 L C 2.190 178.909 176.870 -0.253 0.000 1.087 4 L CA 1.418 56.139 54.840 -0.198 0.000 0.757 4 L CB -0.514 41.464 42.059 -0.134 0.000 0.896 4 L HN 0.190 nan 8.230 nan 0.000 0.434 5 M N -1.196 118.317 119.600 -0.145 0.000 2.086 5 M HA -0.227 4.253 4.480 0.000 0.000 0.261 5 M C 2.499 178.716 176.300 -0.140 0.000 1.067 5 M CA 1.881 57.104 55.300 -0.128 0.000 1.116 5 M CB -0.219 32.340 32.600 -0.068 0.000 1.348 5 M HN 0.252 nan 8.290 nan 0.000 0.407 6 R N 0.244 120.689 120.500 -0.092 0.000 2.070 6 R HA -0.199 4.141 4.340 0.000 0.000 0.233 6 R C 2.123 178.356 176.300 -0.112 0.000 1.137 6 R CA 1.617 57.692 56.100 -0.042 0.000 0.945 6 R CB -0.513 29.811 30.300 0.040 0.000 0.845 6 R HN 0.291 nan 8.270 nan 0.000 0.430 7 L N 1.683 122.756 121.223 -0.250 0.000 1.971 7 L HA -0.226 4.114 4.340 0.000 0.000 0.215 7 L C 1.934 178.303 176.870 -0.836 0.000 1.072 7 L CA 2.017 56.361 54.840 -0.826 0.000 0.758 7 L CB -0.508 40.842 42.059 -1.181 0.000 0.889 7 L HN 0.102 nan 8.230 nan 0.000 0.433 8 K N -0.885 119.044 120.400 -0.786 0.000 2.063 8 K HA -0.202 4.118 4.320 0.000 0.000 0.208 8 K C 2.356 178.679 176.600 -0.462 0.000 1.048 8 K CA 1.622 57.451 56.287 -0.763 0.000 0.928 8 K CB -0.399 31.816 32.500 -0.475 0.000 0.713 8 K HN 0.521 nan 8.250 nan 0.000 0.442 9 S N 1.379 116.920 115.700 -0.265 0.000 2.343 9 S HA -0.188 4.283 4.470 0.000 0.000 0.219 9 S C 1.467 175.984 174.600 -0.139 0.000 1.033 9 S CA 1.824 59.950 58.200 -0.123 0.000 1.014 9 S CB -0.333 62.824 63.200 -0.071 0.000 0.915 9 S HN 0.195 nan 8.310 nan 0.000 0.435 10 D N 1.006 121.307 120.400 -0.166 0.000 2.221 10 D HA -0.047 4.593 4.640 0.000 0.000 0.204 10 D C 1.817 178.007 176.300 -0.182 0.000 0.982 10 D CA 0.752 54.686 54.000 -0.111 0.000 0.857 10 D CB -0.284 40.511 40.800 -0.008 0.000 0.934 10 D HN 0.399 nan 8.370 nan 0.000 0.475 11 L N -1.103 119.874 121.223 -0.411 0.000 2.209 11 L HA -0.036 4.304 4.340 0.000 0.000 0.207 11 L C 1.497 178.205 176.870 -0.269 0.000 1.094 11 L CA 0.571 55.114 54.840 -0.495 0.000 0.790 11 L CB 0.081 41.539 42.059 -1.003 0.000 0.932 11 L HN -0.029 nan 8.230 nan 0.000 0.447 12 F N -1.380 118.554 119.950 -0.027 0.000 2.619 12 F HA 0.143 4.670 4.527 0.000 0.000 0.281 12 F C 1.717 177.525 175.800 0.014 0.000 1.065 12 F CA -0.127 57.879 58.000 0.011 0.000 1.304 12 F CB -0.425 38.576 39.000 0.001 0.000 1.059 12 F HN -0.014 nan 8.300 nan 0.000 0.648 13 N N 0.345 119.144 118.700 0.164 0.000 2.314 13 N HA 0.076 4.816 4.740 0.000 0.000 0.200 13 N C 1.568 177.119 175.510 0.068 0.000 1.135 13 N CA 0.151 53.260 53.050 0.099 0.000 0.835 13 N CB 0.216 38.741 38.487 0.064 0.000 0.989 13 N HN 0.187 nan 8.380 nan 0.000 0.478 14 R N 0.730 121.271 120.500 0.067 0.000 2.023 14 R HA 0.147 4.487 4.340 0.000 0.000 0.217 14 R C 0.810 177.147 176.300 0.062 0.000 1.255 14 R CA 0.697 56.828 56.100 0.051 0.000 0.981 14 R CB -0.154 30.169 30.300 0.038 0.000 0.853 14 R HN 0.191 nan 8.270 nan 0.000 0.463 15 S N 0.372 116.119 115.700 0.078 0.000 2.722 15 S HA 0.584 5.054 4.470 0.000 0.000 0.292 15 S C -2.453 172.204 174.600 0.094 0.000 1.135 15 S CA -1.455 56.791 58.200 0.078 0.000 1.003 15 S CB 1.461 64.708 63.200 0.079 0.000 1.067 15 S HN 0.063 nan 8.310 nan 0.000 0.546 16 P HA 0.142 nan 4.420 nan 0.000 0.270 16 P C -0.127 177.242 177.300 0.114 0.000 1.223 16 P CA -0.399 62.751 63.100 0.083 0.000 0.785 16 P CB 0.247 31.983 31.700 0.060 0.000 0.923 17 M N 1.578 121.250 119.600 0.121 0.000 2.250 17 M HA 0.049 4.529 4.480 0.000 0.000 0.325 17 M C -0.120 176.285 176.300 0.176 0.000 1.084 17 M CA -0.282 55.120 55.300 0.170 0.000 1.161 17 M CB 0.109 32.804 32.600 0.159 0.000 1.481 17 M HN 0.315 nan 8.290 nan 0.000 0.449 18 Y N 5.954 126.315 120.300 0.101 0.000 2.721 18 Y HA 0.127 4.678 4.550 0.000 0.000 0.329 18 Y C -1.903 173.995 175.900 -0.005 0.000 1.211 18 Y CA -1.319 56.794 58.100 0.020 0.000 1.512 18 Y CB 0.323 38.777 38.460 -0.009 0.000 1.249 18 Y HN 0.468 nan 8.280 nan 0.000 0.549 19 P HA 0.218 nan 4.420 nan 0.000 0.249 19 P C -0.006 176.991 177.300 -0.505 0.000 1.229 19 P CA 1.046 63.933 63.100 -0.355 0.000 0.788 19 P CB 0.062 31.609 31.700 -0.255 0.000 1.072 20 G N 0.878 108.888 108.800 -1.317 0.000 2.699 20 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 20 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 20 G C -3.078 171.283 174.900 -0.899 0.000 1.301 20 G CA -0.867 43.536 45.100 -1.161 0.000 0.816 20 G HN 0.008 nan 8.290 nan 0.000 0.595 21 P HA 0.452 nan 4.420 nan 0.000 0.272 21 P C 0.335 177.558 177.300 -0.129 0.000 1.240 21 P CA 0.760 63.669 63.100 -0.317 0.000 0.791 21 P CB 1.054 32.526 31.700 -0.382 0.000 0.978 22 T N -3.680 110.845 114.554 -0.047 0.000 2.841 22 T HA 0.294 4.645 4.350 0.000 0.000 0.296 22 T C 0.990 175.708 174.700 0.030 0.000 1.166 22 T CA -0.907 61.212 62.100 0.032 0.000 1.007 22 T CB 1.748 70.615 68.868 -0.001 0.000 1.253 22 T HN 0.349 nan 8.240 nan 0.000 0.511 23 K N 0.127 120.554 120.400 0.045 0.000 2.113 23 K HA -0.211 4.109 4.320 0.000 0.000 0.208 23 K C 1.194 177.765 176.600 -0.049 0.000 1.047 23 K CA 2.217 58.503 56.287 -0.002 0.000 0.928 23 K CB -0.299 32.167 32.500 -0.056 0.000 0.716 23 K HN 0.582 nan 8.250 nan 0.000 0.446 24 D N 0.685 121.062 120.400 -0.038 0.000 2.123 24 D HA -0.082 4.559 4.640 0.000 0.000 0.200 24 D C 0.022 176.306 176.300 -0.026 0.000 0.976 24 D CA 1.067 55.043 54.000 -0.040 0.000 0.831 24 D CB 0.040 40.821 40.800 -0.031 0.000 0.974 24 D HN 0.225 nan 8.370 nan 0.000 0.469 25 D N 1.138 121.528 120.400 -0.017 0.000 2.483 25 D HA 0.248 4.888 4.640 0.000 0.000 0.281 25 D C -2.376 173.919 176.300 -0.008 0.000 1.174 25 D CA -1.327 52.670 54.000 -0.005 0.000 0.938 25 D CB 1.618 42.425 40.800 0.011 0.000 1.002 25 D HN 0.074 nan 8.370 nan 0.000 0.501 26 P HA 0.319 nan 4.420 nan 0.000 0.275 26 P C -0.589 176.701 177.300 -0.018 0.000 1.266 26 P CA -0.766 62.328 63.100 -0.010 0.000 0.793 26 P CB 1.014 32.722 31.700 0.014 0.000 1.074 27 L N -0.269 120.938 121.223 -0.027 0.000 2.472 27 L HA 0.546 4.886 4.340 0.000 0.000 0.260 27 L C -1.203 175.683 176.870 0.027 0.000 0.963 27 L CA -0.041 54.786 54.840 -0.021 0.000 0.829 27 L CB 1.985 43.981 42.059 -0.105 0.000 1.348 27 L HN 0.227 nan 8.230 nan 0.000 0.408 28 T N 3.662 118.257 114.554 0.069 0.000 2.786 28 T HA 0.647 4.997 4.350 0.000 0.000 0.283 28 T C -0.786 174.006 174.700 0.153 0.000 0.992 28 T CA -0.358 61.796 62.100 0.091 0.000 0.954 28 T CB 1.324 70.232 68.868 0.066 0.000 0.934 28 T HN 0.362 nan 8.240 nan 0.000 0.440 29 V N 3.801 123.809 119.914 0.155 0.000 2.427 29 V HA 0.495 4.615 4.120 0.000 0.000 0.286 29 V C 0.295 176.474 176.094 0.142 0.000 1.034 29 V CA -0.657 61.768 62.300 0.208 0.000 0.893 29 V CB 1.823 33.757 31.823 0.185 0.000 0.982 29 V HN 0.939 nan 8.190 nan 0.000 0.452 30 T N 6.305 120.942 114.554 0.138 0.000 2.788 30 T HA 0.550 4.900 4.350 0.000 0.000 0.296 30 T C -0.502 174.207 174.700 0.015 0.000 1.009 30 T CA -0.365 61.774 62.100 0.064 0.000 0.949 30 T CB 0.865 69.757 68.868 0.040 0.000 0.946 30 T HN 0.185 nan 8.240 nan 0.000 0.453 31 L N 2.878 124.088 121.223 -0.023 0.000 2.357 31 L HA 0.801 5.141 4.340 0.000 0.000 0.273 31 L C 0.719 177.484 176.870 -0.175 0.000 1.080 31 L CA 0.089 54.842 54.840 -0.146 0.000 0.803 31 L CB 1.306 43.293 42.059 -0.120 0.000 1.174 31 L HN 0.846 nan 8.230 nan 0.000 0.443 32 G N 2.157 110.744 108.800 -0.356 0.000 2.684 32 G HA2 0.517 4.477 3.960 0.000 0.000 0.289 32 G HA3 0.517 4.477 3.960 0.000 0.000 0.289 32 G C -1.594 173.019 174.900 -0.479 0.000 1.416 32 G CA -0.339 44.617 45.100 -0.241 0.000 1.235 32 G HN 0.161 nan 8.290 nan 0.000 0.576 33 F N 1.124 120.969 119.950 -0.175 0.000 2.404 33 F HA 0.601 5.128 4.527 0.000 0.000 0.339 33 F C 0.753 176.498 175.800 -0.092 0.000 1.105 33 F CA -0.414 57.467 58.000 -0.198 0.000 1.087 33 F CB 2.673 41.461 39.000 -0.354 0.000 1.143 33 F HN 0.216 nan 8.300 nan 0.000 0.491 34 T N 4.765 119.396 114.554 0.128 0.000 2.864 34 T HA 0.321 4.671 4.350 0.000 0.000 0.310 34 T C -0.854 173.962 174.700 0.194 0.000 1.040 34 T CA -0.442 61.731 62.100 0.121 0.000 0.977 34 T CB 0.704 69.612 68.868 0.068 0.000 0.976 34 T HN 0.285 nan 8.240 nan 0.000 0.459 35 L N 3.948 125.292 121.223 0.203 0.000 2.313 35 L HA 0.350 4.690 4.340 0.000 0.000 0.282 35 L C 1.139 178.200 176.870 0.317 0.000 1.092 35 L CA 0.500 55.504 54.840 0.273 0.000 0.831 35 L CB 0.726 42.932 42.059 0.245 0.000 1.159 35 L HN 0.649 nan 8.230 nan 0.000 0.442 36 Q N 1.792 121.697 119.800 0.175 0.000 2.304 36 Q HA 0.146 4.486 4.340 0.000 0.000 0.204 36 Q C -0.445 175.342 176.000 -0.355 0.000 0.936 36 Q CA 0.561 56.357 55.803 -0.012 0.000 0.878 36 Q CB 0.723 29.438 28.738 -0.039 0.000 0.983 36 Q HN 0.720 nan 8.270 nan 0.000 0.516 37 D N -1.034 119.232 120.400 -0.223 0.000 2.769 37 D HA 0.255 4.895 4.640 0.000 0.000 0.219 37 D C -1.571 174.725 176.300 -0.008 0.000 1.245 37 D CA -0.400 53.411 54.000 -0.314 0.000 0.801 37 D CB 1.450 42.148 40.800 -0.169 0.000 1.598 37 D HN -0.037 nan 8.370 nan 0.000 0.485 38 I N 4.111 124.731 120.570 0.083 0.000 2.287 38 I HA 0.145 4.315 4.170 0.000 0.000 0.290 38 I C 1.325 177.479 176.117 0.062 0.000 1.069 38 I CA -0.525 60.782 61.300 0.012 0.000 1.237 38 I CB 1.409 39.301 38.000 -0.179 0.000 1.418 38 I HN 0.286 nan 8.210 nan 0.000 0.481 39 V N 5.302 125.239 119.914 0.038 0.000 2.346 39 V HA -0.042 4.078 4.120 0.000 0.000 0.244 39 V C 0.801 176.962 176.094 0.111 0.000 1.037 39 V CA 1.315 63.664 62.300 0.081 0.000 1.029 39 V CB -0.308 31.538 31.823 0.039 0.000 0.663 39 V HN 0.724 nan 8.190 nan 0.000 0.454 40 K N -0.557 119.861 120.400 0.031 0.000 2.508 40 K HA 0.634 4.954 4.320 0.000 0.000 0.260 40 K C -2.077 174.492 176.600 -0.051 0.000 0.949 40 K CA -0.483 55.832 56.287 0.046 0.000 0.834 40 K CB 2.820 35.343 32.500 0.038 0.000 1.365 40 K HN -0.092 nan 8.250 nan 0.000 0.437 41 V N 2.813 122.730 119.914 0.005 0.000 2.569 41 V HA 0.235 4.356 4.120 0.000 0.000 0.301 41 V C -1.490 174.619 176.094 0.024 0.000 1.044 41 V CA -0.722 61.559 62.300 -0.032 0.000 0.874 41 V CB 1.725 33.530 31.823 -0.030 0.000 1.002 41 V HN 0.832 nan 8.190 nan 0.000 0.424 42 D N 3.086 123.478 120.400 -0.013 0.000 2.477 42 D HA 0.190 4.830 4.640 0.000 0.000 0.239 42 D C 1.261 177.557 176.300 -0.007 0.000 1.102 42 D CA 0.026 54.025 54.000 -0.001 0.000 0.901 42 D CB 1.635 42.427 40.800 -0.014 0.000 1.026 42 D HN 0.556 nan 8.370 nan 0.000 0.515 43 S N 1.297 117.004 115.700 0.011 0.000 2.547 43 S HA -0.150 4.320 4.470 0.000 0.000 0.235 43 S C 1.634 176.233 174.600 -0.001 0.000 0.980 43 S CA 0.888 59.091 58.200 0.006 0.000 0.941 43 S CB -0.188 63.023 63.200 0.019 0.000 0.763 43 S HN 0.324 nan 8.310 nan 0.000 0.532 44 S N 0.922 116.622 115.700 -0.000 0.000 2.524 44 S HA 0.044 4.514 4.470 0.000 0.000 0.216 44 S C 1.512 176.107 174.600 -0.007 0.000 0.987 44 S CA 0.610 58.809 58.200 -0.002 0.000 0.909 44 S CB -0.373 62.828 63.200 0.002 0.000 0.781 44 S HN 0.750 nan 8.310 nan 0.000 0.521 45 T N -2.337 112.209 114.554 -0.014 0.000 3.041 45 T HA 0.283 4.633 4.350 0.000 0.000 0.276 45 T C 0.182 174.863 174.700 -0.032 0.000 0.948 45 T CA -0.047 62.042 62.100 -0.019 0.000 0.885 45 T CB -0.358 68.499 68.868 -0.018 0.000 1.175 45 T HN 0.229 nan 8.240 nan 0.000 0.529 46 N N 2.099 120.775 118.700 -0.040 0.000 2.735 46 N HA -0.131 4.609 4.740 0.000 0.000 0.248 46 N C -0.802 174.643 175.510 -0.108 0.000 1.083 46 N CA 0.899 53.911 53.050 -0.063 0.000 0.703 46 N CB -1.329 37.131 38.487 -0.046 0.000 1.005 46 N HN 0.754 nan 8.380 nan 0.000 0.550 47 E N -0.021 120.115 120.200 -0.107 0.000 2.266 47 E HA 0.553 4.903 4.350 0.000 0.000 0.277 47 E C -0.138 176.330 176.600 -0.220 0.000 1.018 47 E CA -0.517 55.789 56.400 -0.156 0.000 0.840 47 E CB 1.915 31.565 29.700 -0.084 0.000 1.082 47 E HN -0.063 nan 8.360 nan 0.000 0.395 48 V N 2.759 122.433 119.914 -0.400 0.000 2.789 48 V HA 0.197 4.317 4.120 0.000 0.000 0.311 48 V C -1.248 174.702 176.094 -0.240 0.000 1.073 48 V CA -0.899 61.170 62.300 -0.385 0.000 0.921 48 V CB 2.332 33.822 31.823 -0.554 0.000 1.009 48 V HN 0.642 nan 8.190 nan 0.000 0.426 49 D N 4.256 124.610 120.400 -0.078 0.000 2.303 49 D HA 0.613 5.253 4.640 0.000 0.000 0.236 49 D C -0.560 175.806 176.300 0.109 0.000 1.068 49 D CA -0.092 53.941 54.000 0.055 0.000 0.830 49 D CB 1.472 42.286 40.800 0.024 0.000 1.109 49 D HN 0.280 nan 8.370 nan 0.000 0.496 50 L N 1.507 122.877 121.223 0.245 0.000 2.331 50 L HA 0.657 4.997 4.340 0.000 0.000 0.275 50 L C -0.473 176.489 176.870 0.154 0.000 1.022 50 L CA -1.219 53.764 54.840 0.239 0.000 0.812 50 L CB 1.745 44.029 42.059 0.377 0.000 1.257 50 L HN 0.044 nan 8.230 nan 0.000 0.435 51 V N 2.728 122.700 119.914 0.097 0.000 2.376 51 V HA 0.426 4.546 4.120 0.000 0.000 0.287 51 V C -1.071 175.042 176.094 0.032 0.000 1.015 51 V CA -0.492 61.779 62.300 -0.048 0.000 0.834 51 V CB 1.161 32.939 31.823 -0.075 0.000 1.001 51 V HN 0.627 nan 8.190 nan 0.000 0.428 52 Y N 2.447 122.763 120.300 0.027 0.000 2.581 52 Y HA 0.815 5.365 4.550 0.000 0.000 0.345 52 Y C -0.378 175.521 175.900 -0.001 0.000 1.036 52 Y CA -1.583 56.540 58.100 0.037 0.000 1.042 52 Y CB 0.909 39.423 38.460 0.091 0.000 1.289 52 Y HN 0.377 nan 8.280 nan 0.000 0.471 53 C N 1.876 121.268 119.300 0.153 0.000 2.350 53 C HA 0.518 4.978 4.460 0.000 0.000 0.348 53 C C -0.054 174.993 174.990 0.096 0.000 1.260 53 C CA -0.504 58.535 59.018 0.035 0.000 1.966 53 C CB 0.291 28.009 27.740 -0.036 0.000 2.380 53 C HN 0.867 nan 8.230 nan 0.000 0.535 54 E N 2.523 122.702 120.200 -0.035 0.000 2.145 54 E HA 0.213 4.563 4.350 0.000 0.000 0.262 54 E C -0.751 175.645 176.600 -0.340 0.000 0.883 54 E CA -0.151 56.068 56.400 -0.302 0.000 0.748 54 E CB 0.752 30.315 29.700 -0.228 0.000 1.140 54 E HN 0.776 nan 8.360 nan 0.000 0.417 55 Q N 4.161 123.741 119.800 -0.367 0.000 2.314 55 Q HA 0.146 4.486 4.340 0.000 0.000 0.257 55 Q C -0.947 174.947 176.000 -0.177 0.000 0.975 55 Q CA -0.225 55.438 55.803 -0.235 0.000 0.933 55 Q CB 0.932 29.561 28.738 -0.181 0.000 1.195 55 Q HN 0.550 nan 8.270 nan 0.000 0.426 56 Q N 3.401 123.178 119.800 -0.039 0.000 2.312 56 Q HA 0.541 4.881 4.340 0.000 0.000 0.263 56 Q C -1.071 175.047 176.000 0.196 0.000 0.995 56 Q CA -0.628 55.266 55.803 0.152 0.000 0.853 56 Q CB 2.522 31.482 28.738 0.371 0.000 1.300 56 Q HN 0.462 nan 8.270 nan 0.000 0.448 57 R N 2.221 122.857 120.500 0.227 0.000 2.564 57 R HA 0.564 4.904 4.340 0.000 0.000 0.284 57 R C -2.046 174.425 176.300 0.284 0.000 1.031 57 R CA -0.444 55.709 56.100 0.089 0.000 0.904 57 R CB 1.292 31.573 30.300 -0.032 0.000 1.199 57 R HN 0.743 nan 8.270 nan 0.000 0.443 58 W N 2.340 123.665 121.300 0.042 0.000 3.042 58 W HA 0.559 5.219 4.660 0.000 0.000 0.342 58 W C -1.871 174.645 176.519 -0.005 0.000 1.240 58 W CA -1.121 56.248 57.345 0.040 0.000 1.166 58 W CB 0.962 30.495 29.460 0.121 0.000 1.469 58 W HN 0.443 nan 8.180 nan 0.000 0.579 59 K N 2.207 122.693 120.400 0.144 0.000 2.471 59 K HA 0.598 4.918 4.320 0.000 0.000 0.252 59 K C -1.792 174.822 176.600 0.024 0.000 0.938 59 K CA -0.589 55.692 56.287 -0.011 0.000 0.796 59 K CB 1.379 33.847 32.500 -0.054 0.000 1.161 59 K HN 0.769 nan 8.250 nan 0.000 0.425 60 L N 4.255 125.464 121.223 -0.024 0.000 2.307 60 L HA 0.305 4.645 4.340 0.000 0.000 0.284 60 L C 0.954 177.778 176.870 -0.078 0.000 1.023 60 L CA -0.961 53.806 54.840 -0.121 0.000 0.810 60 L CB 1.533 43.478 42.059 -0.190 0.000 1.231 60 L HN 0.743 nan 8.230 nan 0.000 0.423 61 N N 0.785 119.442 118.700 -0.072 0.000 2.166 61 N HA -0.147 4.593 4.740 0.000 0.000 0.186 61 N C 1.795 177.313 175.510 0.012 0.000 1.019 61 N CA 1.513 54.550 53.050 -0.022 0.000 0.856 61 N CB 0.041 38.524 38.487 -0.006 0.000 0.993 61 N HN 0.715 nan 8.380 nan 0.000 0.426 62 S N -0.200 115.504 115.700 0.007 0.000 2.595 62 S HA 0.016 4.486 4.470 0.000 0.000 0.235 62 S C 1.411 176.069 174.600 0.097 0.000 0.974 62 S CA 0.447 58.684 58.200 0.062 0.000 0.942 62 S CB -0.264 62.991 63.200 0.091 0.000 0.766 62 S HN 0.268 nan 8.310 nan 0.000 0.536 63 L N 0.176 121.457 121.223 0.097 0.000 2.808 63 L HA 0.424 4.764 4.340 0.000 0.000 0.246 63 L C 0.390 177.416 176.870 0.260 0.000 1.153 63 L CA -0.205 54.744 54.840 0.182 0.000 0.956 63 L CB 0.059 42.226 42.059 0.180 0.000 1.270 63 L HN 0.305 nan 8.230 nan 0.000 0.528 64 M N 0.289 119.984 119.600 0.158 0.000 2.241 64 M HA 0.231 4.711 4.480 0.000 0.000 0.335 64 M C -0.700 175.783 176.300 0.304 0.000 1.122 64 M CA 0.235 55.602 55.300 0.111 0.000 1.164 64 M CB 0.781 33.397 32.600 0.028 0.000 1.459 64 M HN 0.137 nan 8.290 nan 0.000 0.461 65 W N 0.685 122.021 121.300 0.060 0.000 3.153 65 W HA 0.451 5.111 4.660 0.000 0.000 0.316 65 W C -2.083 174.515 176.519 0.132 0.000 1.255 65 W CA -0.986 56.406 57.345 0.077 0.000 1.192 65 W CB 0.457 29.889 29.460 -0.047 0.000 1.400 65 W HN 0.430 nan 8.180 nan 0.000 0.568 66 D N 2.806 123.418 120.400 0.353 0.000 2.347 66 D HA 0.354 4.994 4.640 0.000 0.000 0.235 66 D C -1.511 174.991 176.300 0.336 0.000 1.149 66 D CA -2.451 51.661 54.000 0.188 0.000 0.850 66 D CB 2.030 42.919 40.800 0.147 0.000 1.061 66 D HN 0.090 nan 8.370 nan 0.000 0.487 67 P HA -0.110 nan 4.420 nan 0.000 0.218 67 P C 0.873 178.272 177.300 0.165 0.000 1.146 67 P CA 0.754 63.971 63.100 0.195 0.000 0.813 67 P CB 0.336 31.976 31.700 -0.099 0.000 0.778 68 N N -0.379 118.369 118.700 0.081 0.000 2.244 68 N HA -0.128 4.612 4.740 0.000 0.000 0.183 68 N C 1.434 176.959 175.510 0.025 0.000 1.016 68 N CA 1.047 54.121 53.050 0.040 0.000 0.866 68 N CB -0.443 38.049 38.487 0.009 0.000 0.980 68 N HN 0.365 nan 8.380 nan 0.000 0.430 69 E N -0.860 119.365 120.200 0.042 0.000 2.435 69 E HA -0.037 4.313 4.350 0.000 0.000 0.195 69 E C -0.167 176.208 176.600 -0.377 0.000 1.029 69 E CA 0.417 56.721 56.400 -0.160 0.000 0.865 69 E CB 0.177 29.765 29.700 -0.186 0.000 0.833 69 E HN 0.432 nan 8.360 nan 0.000 0.510 70 Y N -0.386 119.951 120.300 0.062 0.000 2.577 70 Y HA 0.295 4.845 4.550 0.000 0.000 0.307 70 Y C 0.678 176.593 175.900 0.025 0.000 0.940 70 Y CA -0.345 57.763 58.100 0.013 0.000 1.132 70 Y CB 1.314 39.745 38.460 -0.048 0.000 1.184 70 Y HN -0.007 nan 8.280 nan 0.000 0.611 71 G N 1.459 110.319 108.800 0.099 0.000 2.295 71 G HA2 -0.362 3.598 3.960 0.000 0.000 0.287 71 G HA3 -0.362 3.598 3.960 0.000 0.000 0.287 71 G C 0.393 175.347 174.900 0.090 0.000 1.055 71 G CA 0.479 45.622 45.100 0.072 0.000 0.922 71 G HN 0.618 nan 8.290 nan 0.000 0.503 72 N N -2.064 116.695 118.700 0.097 0.000 2.708 72 N HA -0.190 4.550 4.740 0.000 0.000 0.251 72 N C 0.633 176.210 175.510 0.113 0.000 1.123 72 N CA 1.597 54.692 53.050 0.075 0.000 0.739 72 N CB -1.090 37.421 38.487 0.041 0.000 1.113 72 N HN 0.786 nan 8.380 nan 0.000 0.561 73 I N 1.112 121.804 120.570 0.204 0.000 2.471 73 I HA 0.007 4.177 4.170 0.000 0.000 0.286 73 I C 1.930 178.274 176.117 0.378 0.000 1.079 73 I CA 0.346 61.809 61.300 0.273 0.000 1.398 73 I CB 1.040 39.211 38.000 0.285 0.000 1.403 73 I HN 0.150 nan 8.210 nan 0.000 0.530 74 T N 0.432 115.164 114.554 0.295 0.000 3.023 74 T HA 0.168 4.518 4.350 0.000 0.000 0.249 74 T C -0.074 174.871 174.700 0.408 0.000 1.050 74 T CA 0.068 62.330 62.100 0.269 0.000 1.088 74 T CB 0.005 68.972 68.868 0.164 0.000 0.946 74 T HN 0.718 nan 8.240 nan 0.000 0.480 75 D N 0.517 121.179 120.400 0.437 0.000 2.685 75 D HA 0.490 5.130 4.640 0.000 0.000 0.236 75 D C -1.000 175.518 176.300 0.363 0.000 1.233 75 D CA -1.089 53.148 54.000 0.394 0.000 0.760 75 D CB 0.451 41.326 40.800 0.126 0.000 1.410 75 D HN 0.319 nan 8.370 nan 0.000 0.439 76 F N -1.946 118.110 119.950 0.177 0.000 2.620 76 F HA 0.833 5.360 4.527 0.000 0.000 0.320 76 F C -0.512 175.335 175.800 0.079 0.000 1.069 76 F CA -1.255 56.794 58.000 0.081 0.000 0.953 76 F CB 1.264 40.267 39.000 0.005 0.000 1.322 76 F HN 0.107 nan 8.300 nan 0.000 0.479 77 R N 0.738 121.351 120.500 0.187 0.000 2.486 77 R HA 0.753 5.093 4.340 0.000 0.000 0.286 77 R C -0.695 175.756 176.300 0.253 0.000 0.999 77 R CA -0.643 55.517 56.100 0.101 0.000 0.993 77 R CB 1.298 31.652 30.300 0.090 0.000 1.084 77 R HN 0.961 nan 8.270 nan 0.000 0.487 78 T N -0.898 113.757 114.554 0.168 0.000 2.802 78 T HA 0.173 4.523 4.350 0.000 0.000 0.311 78 T C -0.968 173.780 174.700 0.080 0.000 1.405 78 T CA -0.448 61.776 62.100 0.206 0.000 1.016 78 T CB 1.477 70.592 68.868 0.411 0.000 1.352 78 T HN 0.527 nan 8.240 nan 0.000 0.498 79 S N 1.114 116.836 115.700 0.037 0.000 2.549 79 S HA 0.428 4.898 4.470 0.000 0.000 0.283 79 S C 1.645 176.193 174.600 -0.085 0.000 1.320 79 S CA 0.234 58.426 58.200 -0.015 0.000 1.058 79 S CB 0.394 63.577 63.200 -0.027 0.000 0.882 79 S HN 0.929 nan 8.310 nan 0.000 0.498 80 A N 4.251 126.992 122.820 -0.132 0.000 2.186 80 A HA 0.108 4.428 4.320 0.000 0.000 0.219 80 A C 2.090 179.547 177.584 -0.210 0.000 1.159 80 A CA 1.612 53.470 52.037 -0.298 0.000 0.680 80 A CB -0.882 17.797 19.000 -0.535 0.000 0.787 80 A HN 1.171 nan 8.150 nan 0.000 0.467 81 A N -0.704 122.032 122.820 -0.140 0.000 2.178 81 A HA 0.075 4.395 4.320 0.000 0.000 0.211 81 A C 1.332 178.831 177.584 -0.141 0.000 1.157 81 A CA 1.034 53.001 52.037 -0.116 0.000 0.780 81 A CB -0.144 18.809 19.000 -0.078 0.000 0.828 81 A HN 0.362 nan 8.150 nan 0.000 0.476 82 D N -0.010 120.267 120.400 -0.206 0.000 2.347 82 D HA 0.120 4.760 4.640 0.000 0.000 0.215 82 D C 0.800 176.847 176.300 -0.422 0.000 0.976 82 D CA 0.795 54.559 54.000 -0.393 0.000 0.884 82 D CB 0.079 40.539 40.800 -0.567 0.000 0.915 82 D HN 0.732 nan 8.370 nan 0.000 0.526 83 I N -4.971 115.494 120.570 -0.176 0.000 3.174 83 I HA 0.497 4.667 4.170 0.000 0.000 0.313 83 I C -1.028 175.174 176.117 0.143 0.000 1.155 83 I CA -1.529 59.788 61.300 0.028 0.000 0.977 83 I CB 1.848 39.929 38.000 0.136 0.000 1.248 83 I HN -0.225 nan 8.210 nan 0.000 0.453 84 W N 3.311 124.680 121.300 0.116 0.000 2.218 84 W HA 0.603 5.263 4.660 0.000 0.000 0.326 84 W C -0.660 175.850 176.519 -0.016 0.000 1.276 84 W CA 0.489 57.886 57.345 0.087 0.000 1.210 84 W CB 1.112 30.710 29.460 0.231 0.000 1.143 84 W HN 0.744 nan 8.180 nan 0.000 0.563 85 T N 4.130 118.038 114.554 -1.077 0.000 2.912 85 T HA 0.506 4.856 4.350 0.000 0.000 0.299 85 T C -2.746 170.826 174.700 -1.880 0.000 1.052 85 T CA -2.247 59.079 62.100 -1.290 0.000 0.996 85 T CB 1.535 70.031 68.868 -0.619 0.000 1.070 85 T HN 0.198 nan 8.240 nan 0.000 0.465 86 P HA 0.202 nan 4.420 nan 0.000 0.271 86 P C 0.089 177.158 177.300 -0.385 0.000 1.216 86 P CA -0.283 62.269 63.100 -0.915 0.000 0.771 86 P CB 0.398 31.820 31.700 -0.462 0.000 0.864 87 D N 3.341 123.675 120.400 -0.110 0.000 3.008 87 D HA 0.002 4.642 4.640 0.000 0.000 0.242 87 D C -0.001 176.398 176.300 0.166 0.000 1.222 87 D CA -0.071 53.958 54.000 0.049 0.000 0.883 87 D CB -0.475 40.424 40.800 0.165 0.000 1.110 87 D HN 0.087 nan 8.370 nan 0.000 0.455 88 I N 1.211 121.857 120.570 0.126 0.000 2.587 88 I HA 0.091 4.261 4.170 0.000 0.000 0.284 88 I C 0.604 176.882 176.117 0.267 0.000 1.134 88 I CA 0.385 61.813 61.300 0.213 0.000 1.410 88 I CB 0.203 38.302 38.000 0.166 0.000 1.392 88 I HN 0.016 nan 8.210 nan 0.000 0.545 89 T N 5.077 119.839 114.554 0.348 0.000 2.916 89 T HA 0.625 4.975 4.350 0.000 0.000 0.305 89 T C -0.239 174.608 174.700 0.246 0.000 1.119 89 T CA -0.570 61.725 62.100 0.326 0.000 1.008 89 T CB 2.142 71.218 68.868 0.347 0.000 1.129 89 T HN 0.669 nan 8.240 nan 0.000 0.480 90 A N 1.605 124.477 122.820 0.087 0.000 2.331 90 A HA 0.581 4.901 4.320 0.000 0.000 0.283 90 A C 0.178 177.834 177.584 0.121 0.000 1.142 90 A CA -0.252 51.604 52.037 -0.302 0.000 0.812 90 A CB 0.103 18.841 19.000 -0.437 0.000 1.074 90 A HN 0.871 nan 8.150 nan 0.000 0.497 91 Y N 1.503 121.736 120.300 -0.111 0.000 2.231 91 Y HA -0.053 4.497 4.550 0.000 0.000 0.294 91 Y C 2.359 178.286 175.900 0.044 0.000 1.120 91 Y CA 1.293 59.434 58.100 0.068 0.000 1.141 91 Y CB -0.820 37.667 38.460 0.046 0.000 1.022 91 Y HN 0.669 nan 8.280 nan 0.000 0.523 92 S N 0.245 116.028 115.700 0.137 0.000 2.685 92 S HA 0.115 4.585 4.470 0.000 0.000 0.240 92 S C 0.534 175.212 174.600 0.131 0.000 0.967 92 S CA -0.342 57.934 58.200 0.127 0.000 1.009 92 S CB -1.112 62.169 63.200 0.134 0.000 0.776 92 S HN 0.262 nan 8.310 nan 0.000 0.467 93 S N 1.573 117.332 115.700 0.098 0.000 2.568 93 S HA 0.268 4.738 4.470 0.000 0.000 0.282 93 S C 0.959 175.606 174.600 0.078 0.000 1.338 93 S CA 0.086 58.346 58.200 0.099 0.000 1.045 93 S CB 0.828 64.065 63.200 0.062 0.000 0.873 93 S HN 0.569 nan 8.310 nan 0.000 0.516 94 T N -0.988 113.607 114.554 0.069 0.000 3.043 94 T HA 0.400 4.750 4.350 0.000 0.000 0.272 94 T C 0.266 174.981 174.700 0.025 0.000 0.990 94 T CA -0.539 61.584 62.100 0.038 0.000 0.897 94 T CB -0.106 68.776 68.868 0.023 0.000 1.111 94 T HN 0.676 nan 8.240 nan 0.000 0.529 95 R N 1.034 121.552 120.500 0.031 0.000 2.643 95 R HA 0.494 4.835 4.340 0.000 0.000 0.269 95 R C -3.210 173.101 176.300 0.017 0.000 1.037 95 R CA -1.828 54.283 56.100 0.018 0.000 0.894 95 R CB 1.506 31.817 30.300 0.018 0.000 1.238 95 R HN 0.024 nan 8.270 nan 0.000 0.459 96 P HA -0.077 nan 4.420 nan 0.000 0.260 96 P C -0.291 177.014 177.300 0.009 0.000 1.185 96 P CA -0.116 62.980 63.100 -0.006 0.000 0.763 96 P CB 0.429 32.120 31.700 -0.016 0.000 0.776 97 V N 4.721 124.648 119.914 0.021 0.000 2.617 97 V HA -0.065 4.055 4.120 0.000 0.000 0.304 97 V C 0.021 176.118 176.094 0.005 0.000 1.040 97 V CA 0.380 62.700 62.300 0.033 0.000 1.149 97 V CB -0.103 31.760 31.823 0.066 0.000 0.914 97 V HN 0.443 nan 8.190 nan 0.000 0.487 98 Q N 5.172 124.965 119.800 -0.011 0.000 2.274 98 Q HA 0.490 4.830 4.340 0.000 0.000 0.256 98 Q C -0.676 175.295 176.000 -0.048 0.000 0.927 98 Q CA -0.713 55.074 55.803 -0.027 0.000 0.939 98 Q CB 1.994 30.714 28.738 -0.029 0.000 1.201 98 Q HN 0.715 nan 8.270 nan 0.000 0.426 99 V N 3.938 123.830 119.914 -0.037 0.000 2.461 99 V HA 0.029 4.149 4.120 0.000 0.000 0.275 99 V C 0.426 176.486 176.094 -0.056 0.000 1.047 99 V CA -0.132 62.140 62.300 -0.047 0.000 0.955 99 V CB 1.161 32.976 31.823 -0.014 0.000 0.988 99 V HN 0.722 nan 8.190 nan 0.000 0.471 100 L N 3.923 125.096 121.223 -0.083 0.000 2.609 100 L HA 0.258 4.599 4.340 0.000 0.000 0.230 100 L C 1.095 177.924 176.870 -0.069 0.000 1.087 100 L CA 0.847 55.638 54.840 -0.082 0.000 0.874 100 L CB 0.099 42.092 42.059 -0.110 0.000 1.114 100 L HN 0.838 nan 8.230 nan 0.000 0.488 101 S N -1.901 113.759 115.700 -0.068 0.000 2.677 101 S HA 0.788 5.258 4.470 0.000 0.000 0.304 101 S C -2.748 171.841 174.600 -0.018 0.000 1.108 101 S CA -1.295 56.873 58.200 -0.054 0.000 0.944 101 S CB 1.409 64.558 63.200 -0.085 0.000 1.127 101 S HN -0.164 nan 8.310 nan 0.000 0.511 102 P HA 0.227 nan 4.420 nan 0.000 0.269 102 P C -0.680 176.687 177.300 0.111 0.000 1.215 102 P CA -0.194 62.932 63.100 0.044 0.000 0.780 102 P CB 0.234 31.958 31.700 0.040 0.000 0.898 103 Q N 2.066 121.956 119.800 0.151 0.000 3.207 103 Q HA 0.299 4.639 4.340 0.000 0.000 0.335 103 Q C -0.211 175.933 176.000 0.240 0.000 1.374 103 Q CA 0.247 56.216 55.803 0.276 0.000 1.023 103 Q CB -0.379 28.449 28.738 0.150 0.000 1.576 103 Q HN 0.475 nan 8.270 nan 0.000 0.515 104 I N 0.063 120.821 120.570 0.314 0.000 2.545 104 I HA 0.667 4.837 4.170 0.000 0.000 0.292 104 I C -0.258 176.033 176.117 0.291 0.000 1.040 104 I CA -1.009 60.409 61.300 0.198 0.000 1.068 104 I CB 2.058 40.130 38.000 0.120 0.000 1.251 104 I HN 0.146 nan 8.210 nan 0.000 0.424 105 A N 5.163 128.074 122.820 0.151 0.000 2.387 105 A HA 0.902 5.223 4.320 0.000 0.000 0.298 105 A C -1.121 176.457 177.584 -0.010 0.000 1.165 105 A CA -0.585 51.538 52.037 0.143 0.000 0.814 105 A CB 1.869 20.875 19.000 0.011 0.000 1.357 105 A HN 0.392 nan 8.150 nan 0.000 0.443 106 V N 1.189 121.051 119.914 -0.087 0.000 2.349 106 V HA 0.367 4.487 4.120 0.000 0.000 0.284 106 V C -0.545 175.379 176.094 -0.284 0.000 1.014 106 V CA -0.474 61.722 62.300 -0.174 0.000 0.826 106 V CB 1.017 32.773 31.823 -0.112 0.000 1.009 106 V HN 0.596 nan 8.190 nan 0.000 0.431 107 V N 4.437 124.068 119.914 -0.471 0.000 2.465 107 V HA 0.495 4.615 4.120 0.000 0.000 0.279 107 V C 0.548 176.484 176.094 -0.262 0.000 1.045 107 V CA -0.024 62.017 62.300 -0.431 0.000 0.938 107 V CB 1.680 33.160 31.823 -0.571 0.000 0.986 107 V HN 0.920 nan 8.190 nan 0.000 0.467 108 T N 3.001 117.458 114.554 -0.162 0.000 2.940 108 T HA 0.325 4.675 4.350 0.000 0.000 0.288 108 T C 1.188 175.576 174.700 -0.520 0.000 1.033 108 T CA -0.302 61.681 62.100 -0.195 0.000 1.033 108 T CB 1.172 69.882 68.868 -0.262 0.000 1.079 108 T HN 0.887 nan 8.240 nan 0.000 0.496 109 H N 1.477 120.015 119.070 -0.888 0.000 2.456 109 H HA -0.109 4.447 4.556 0.000 0.000 0.296 109 H C 1.088 175.917 175.328 -0.832 0.000 1.079 109 H CA 1.763 56.808 56.048 -1.672 0.000 1.322 109 H CB -0.254 28.635 29.762 -1.455 0.000 1.388 109 H HN 0.651 nan 8.280 nan 0.000 0.538 110 D N 0.214 120.051 120.400 -0.939 0.000 2.378 110 D HA 0.037 4.677 4.640 0.000 0.000 0.227 110 D C 1.594 177.708 176.300 -0.311 0.000 1.012 110 D CA 0.951 54.632 54.000 -0.531 0.000 0.905 110 D CB -0.566 39.937 40.800 -0.495 0.000 0.895 110 D HN 0.645 nan 8.370 nan 0.000 0.532 111 G N 0.016 108.639 108.800 -0.295 0.000 2.159 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 111 G C 0.254 175.050 174.900 -0.173 0.000 0.986 111 G CA 0.283 45.298 45.100 -0.143 0.000 0.651 111 G HN 0.814 nan 8.290 nan 0.000 0.523 112 S N -0.732 114.821 115.700 -0.245 0.000 2.586 112 S HA 0.764 5.234 4.470 0.000 0.000 0.274 112 S C -0.049 174.329 174.600 -0.369 0.000 1.281 112 S CA -0.252 57.777 58.200 -0.285 0.000 1.035 112 S CB 2.688 65.736 63.200 -0.254 0.000 0.962 112 S HN 1.090 nan 8.310 nan 0.000 0.512 113 V N 3.762 123.321 119.914 -0.593 0.000 2.540 113 V HA 0.527 4.647 4.120 0.000 0.000 0.302 113 V C -0.357 175.316 176.094 -0.702 0.000 1.035 113 V CA -0.667 61.191 62.300 -0.738 0.000 0.873 113 V CB 1.604 32.708 31.823 -1.197 0.000 0.992 113 V HN 1.039 nan 8.190 nan 0.000 0.428 114 M N 5.615 124.974 119.600 -0.402 0.000 2.311 114 M HA 0.704 5.184 4.480 0.000 0.000 0.325 114 M C -2.126 174.145 176.300 -0.049 0.000 1.061 114 M CA -0.559 54.605 55.300 -0.227 0.000 0.957 114 M CB 1.613 34.123 32.600 -0.151 0.000 1.646 114 M HN 0.660 nan 8.290 nan 0.000 0.434 115 F N 7.052 126.910 119.950 -0.154 0.000 2.585 115 F HA 0.583 5.110 4.527 0.000 0.000 0.319 115 F C -1.780 174.011 175.800 -0.016 0.000 1.165 115 F CA -1.029 56.946 58.000 -0.041 0.000 0.949 115 F CB 1.284 40.337 39.000 0.088 0.000 1.218 115 F HN 0.476 nan 8.300 nan 0.000 0.453 116 I N 8.170 128.417 120.570 -0.539 0.000 2.698 116 I HA 0.262 4.432 4.170 0.000 0.000 0.276 116 I C -2.622 173.165 176.117 -0.550 0.000 1.166 116 I CA -1.552 59.469 61.300 -0.465 0.000 1.101 116 I CB 1.068 38.930 38.000 -0.230 0.000 1.305 116 I HN 0.300 nan 8.210 nan 0.000 0.526 117 P HA 0.306 nan 4.420 nan 0.000 0.280 117 P C -0.350 176.788 177.300 -0.269 0.000 1.244 117 P CA -0.096 62.713 63.100 -0.486 0.000 0.784 117 P CB 1.888 33.309 31.700 -0.464 0.000 0.913 118 A N 4.048 126.745 122.820 -0.206 0.000 2.309 118 A HA 0.460 4.781 4.320 0.000 0.000 0.298 118 A C -0.052 177.390 177.584 -0.237 0.000 1.165 118 A CA -0.316 51.601 52.037 -0.199 0.000 0.821 118 A CB 0.425 19.334 19.000 -0.152 0.000 1.102 118 A HN 0.596 nan 8.150 nan 0.000 0.500 119 Q N 0.594 120.152 119.800 -0.403 0.000 2.389 119 Q HA 0.481 4.821 4.340 0.000 0.000 0.277 119 Q C -0.870 174.846 176.000 -0.473 0.000 1.082 119 Q CA -0.768 54.784 55.803 -0.419 0.000 0.810 119 Q CB 2.912 31.395 28.738 -0.426 0.000 1.374 119 Q HN 0.760 nan 8.270 nan 0.000 0.422 120 R N 2.027 122.384 120.500 -0.239 0.000 2.310 120 R HA 0.484 4.824 4.340 0.000 0.000 0.324 120 R C -1.624 174.657 176.300 -0.031 0.000 0.955 120 R CA -0.559 55.458 56.100 -0.138 0.000 0.830 120 R CB 0.716 30.972 30.300 -0.073 0.000 1.154 120 R HN 0.539 nan 8.270 nan 0.000 0.458 121 L N 2.597 123.867 121.223 0.078 0.000 2.346 121 L HA 0.496 4.836 4.340 0.000 0.000 0.276 121 L C -1.168 175.857 176.870 0.258 0.000 1.006 121 L CA 0.027 54.997 54.840 0.216 0.000 0.817 121 L CB 2.402 44.718 42.059 0.428 0.000 1.272 121 L HN 0.474 nan 8.230 nan 0.000 0.421 122 S N 4.872 120.697 115.700 0.208 0.000 2.474 122 S HA 0.734 5.204 4.470 0.000 0.000 0.321 122 S C -0.887 173.849 174.600 0.227 0.000 1.080 122 S CA -0.378 57.927 58.200 0.175 0.000 1.106 122 S CB 0.354 63.593 63.200 0.064 0.000 0.984 122 S HN 0.502 nan 8.310 nan 0.000 0.464 123 F N 0.424 120.381 119.950 0.013 0.000 2.640 123 F HA 0.727 5.254 4.527 0.000 0.000 0.324 123 F C -0.652 175.149 175.800 0.002 0.000 1.077 123 F CA -1.813 56.185 58.000 -0.003 0.000 0.965 123 F CB 0.711 39.694 39.000 -0.029 0.000 1.351 123 F HN 0.270 nan 8.300 nan 0.000 0.487 124 M N 2.715 122.330 119.600 0.025 0.000 2.184 124 M HA 0.402 4.882 4.480 0.000 0.000 0.351 124 M C -0.815 175.414 176.300 -0.118 0.000 1.395 124 M CA -0.031 55.230 55.300 -0.065 0.000 1.117 124 M CB 0.637 33.255 32.600 0.031 0.000 1.708 124 M HN 0.737 nan 8.290 nan 0.000 0.468 125 c N 3.644 122.116 118.600 -0.214 0.000 2.817 125 c HA 0.269 4.839 4.570 0.000 0.000 0.385 125 c C -1.124 172.912 174.090 -0.090 0.000 1.050 125 c CA -0.898 55.339 56.329 -0.154 0.000 1.245 125 c CB 1.265 43.561 42.510 -0.357 0.000 1.706 125 c HN 0.890 nan 8.230 nan 0.000 0.488 126 D N 6.965 127.346 120.400 -0.032 0.000 2.365 126 D HA 0.307 4.947 4.640 0.000 0.000 0.237 126 D C -1.247 175.036 176.300 -0.030 0.000 1.190 126 D CA -1.625 52.358 54.000 -0.028 0.000 0.867 126 D CB 1.444 42.234 40.800 -0.017 0.000 1.050 126 D HN 0.537 nan 8.370 nan 0.000 0.491 127 P HA 0.031 nan 4.420 nan 0.000 0.255 127 P C -0.022 177.241 177.300 -0.062 0.000 1.301 127 P CA -0.214 62.856 63.100 -0.050 0.000 0.817 127 P CB -0.079 31.622 31.700 0.001 0.000 1.259 128 T N 1.140 115.668 114.554 -0.043 0.000 2.822 128 T HA 0.275 4.625 4.350 0.000 0.000 0.288 128 T C 1.468 176.135 174.700 -0.056 0.000 0.991 128 T CA 1.722 63.800 62.100 -0.036 0.000 1.176 128 T CB -0.412 68.440 68.868 -0.026 0.000 0.951 128 T HN 0.403 nan 8.240 nan 0.000 0.526 129 G N 2.464 111.234 108.800 -0.050 0.000 2.176 129 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 129 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 129 G C 1.041 175.889 174.900 -0.087 0.000 0.986 129 G CA 0.102 45.166 45.100 -0.059 0.000 0.643 129 G HN 0.701 nan 8.290 nan 0.000 0.522 130 V N 1.766 121.619 119.914 -0.101 0.000 2.867 130 V HA -0.018 4.102 4.120 0.000 0.000 0.260 130 V C 2.138 178.220 176.094 -0.019 0.000 1.099 130 V CA 2.801 65.028 62.300 -0.121 0.000 1.122 130 V CB -0.158 31.625 31.823 -0.067 0.000 0.708 130 V HN 0.654 nan 8.190 nan 0.000 0.490 131 D N -0.368 120.026 120.400 -0.010 0.000 2.328 131 D HA 0.059 4.699 4.640 0.000 0.000 0.221 131 D C 1.068 177.357 176.300 -0.019 0.000 1.072 131 D CA 0.724 54.720 54.000 -0.007 0.000 0.850 131 D CB -0.077 40.723 40.800 -0.000 0.000 0.922 131 D HN 0.603 nan 8.370 nan 0.000 0.516 132 S N -0.801 114.882 115.700 -0.029 0.000 2.647 132 S HA 0.274 4.744 4.470 0.000 0.000 0.284 132 S C 1.052 175.637 174.600 -0.026 0.000 1.134 132 S CA -0.603 57.581 58.200 -0.027 0.000 1.027 132 S CB 2.082 65.263 63.200 -0.032 0.000 1.180 132 S HN 0.026 nan 8.310 nan 0.000 0.521 133 E N 0.100 120.286 120.200 -0.022 0.000 2.127 133 E HA -0.055 4.295 4.350 0.000 0.000 0.191 133 E C 1.746 178.334 176.600 -0.020 0.000 0.964 133 E CA 0.631 57.020 56.400 -0.018 0.000 0.832 133 E CB -0.133 29.559 29.700 -0.013 0.000 0.790 133 E HN 0.793 nan 8.360 nan 0.000 0.465 134 E N 0.678 120.863 120.200 -0.024 0.000 2.482 134 E HA 0.018 4.368 4.350 0.000 0.000 0.196 134 E C 1.032 177.607 176.600 -0.041 0.000 1.047 134 E CA 0.816 57.200 56.400 -0.026 0.000 0.869 134 E CB -0.007 29.680 29.700 -0.023 0.000 0.836 134 E HN 0.270 nan 8.360 nan 0.000 0.520 135 G N 0.453 109.218 108.800 -0.059 0.000 2.645 135 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 135 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 135 G C -0.578 174.230 174.900 -0.153 0.000 1.322 135 G CA 0.036 45.070 45.100 -0.109 0.000 0.898 135 G HN 0.549 nan 8.290 nan 0.000 0.573 136 V N -0.443 119.302 119.914 -0.282 0.000 2.823 136 V HA 0.832 4.952 4.120 0.000 0.000 0.312 136 V C 0.111 176.078 176.094 -0.212 0.000 1.072 136 V CA 0.324 62.465 62.300 -0.265 0.000 0.937 136 V CB 2.301 33.922 31.823 -0.337 0.000 1.013 136 V HN 1.387 nan 8.190 nan 0.000 0.430 137 T N 4.743 119.259 114.554 -0.063 0.000 2.797 137 T HA 0.579 4.929 4.350 0.000 0.000 0.279 137 T C -0.810 173.953 174.700 0.106 0.000 0.991 137 T CA -0.214 61.915 62.100 0.048 0.000 0.979 137 T CB 0.977 69.868 68.868 0.038 0.000 0.943 137 T HN 0.808 nan 8.240 nan 0.000 0.444 138 c N 2.497 121.229 118.600 0.221 0.000 2.889 138 c HA 0.989 5.560 4.570 0.000 0.000 0.307 138 c C -0.298 173.932 174.090 0.234 0.000 1.251 138 c CA -0.286 56.196 56.329 0.254 0.000 1.593 138 c CB 1.221 43.949 42.510 0.364 0.000 2.104 138 c HN 1.080 nan 8.230 nan 0.000 0.476 139 A N 1.076 124.029 122.820 0.222 0.000 2.587 139 A HA 0.884 5.204 4.320 0.000 0.000 0.293 139 A C -1.535 176.068 177.584 0.031 0.000 1.087 139 A CA -0.457 51.629 52.037 0.083 0.000 0.692 139 A CB 1.649 20.667 19.000 0.028 0.000 1.291 139 A HN 1.592 nan 8.150 nan 0.000 0.407 140 V N 1.242 121.044 119.914 -0.187 0.000 2.711 140 V HA 0.535 4.655 4.120 0.000 0.000 0.304 140 V C -1.178 174.679 176.094 -0.395 0.000 1.097 140 V CA -0.698 61.404 62.300 -0.330 0.000 0.906 140 V CB 1.840 33.242 31.823 -0.702 0.000 1.015 140 V HN 0.905 nan 8.190 nan 0.000 0.427 141 K N 5.735 125.909 120.400 -0.377 0.000 2.205 141 K HA 0.596 4.916 4.320 0.000 0.000 0.279 141 K C -1.405 174.709 176.600 -0.811 0.000 1.027 141 K CA -0.070 55.970 56.287 -0.411 0.000 0.932 141 K CB 1.257 33.601 32.500 -0.260 0.000 1.032 141 K HN 0.552 nan 8.250 nan 0.000 0.466 142 F N 0.452 120.137 119.950 -0.441 0.000 2.495 142 F HA 0.622 5.149 4.527 0.000 0.000 0.327 142 F C 0.784 176.403 175.800 -0.302 0.000 1.103 142 F CA -0.347 57.445 58.000 -0.348 0.000 0.949 142 F CB 2.356 41.358 39.000 0.002 0.000 1.142 142 F HN 0.653 nan 8.300 nan 0.000 0.457 143 G N 0.264 109.035 108.800 -0.048 0.000 2.488 143 G HA2 0.400 4.360 3.960 0.000 0.000 0.301 143 G HA3 0.400 4.360 3.960 0.000 0.000 0.301 143 G C -1.635 173.504 174.900 0.399 0.000 1.339 143 G CA -0.843 44.377 45.100 0.199 0.000 0.803 143 G HN 0.616 nan 8.290 nan 0.000 0.482 144 S N -0.872 115.068 115.700 0.399 0.000 2.592 144 S HA 0.258 4.728 4.470 0.000 0.000 0.271 144 S C 0.719 175.609 174.600 0.485 0.000 1.326 144 S CA -0.205 58.249 58.200 0.424 0.000 1.024 144 S CB 0.556 63.998 63.200 0.403 0.000 0.921 144 S HN 0.594 nan 8.310 nan 0.000 0.527 145 W N 3.691 125.133 121.300 0.236 0.000 2.576 145 W HA 0.082 4.742 4.660 0.000 0.000 0.275 145 W C 1.066 177.628 176.519 0.071 0.000 1.241 145 W CA 1.083 58.508 57.345 0.133 0.000 1.328 145 W CB 0.203 29.718 29.460 0.091 0.000 1.092 145 W HN 0.690 nan 8.180 nan 0.000 0.586 146 V N -3.373 116.640 119.914 0.165 0.000 3.548 146 V HA 0.284 4.404 4.120 0.000 0.000 0.279 146 V C -0.562 175.481 176.094 -0.085 0.000 1.446 146 V CA -0.130 62.147 62.300 -0.039 0.000 1.023 146 V CB -0.803 30.951 31.823 -0.116 0.000 0.820 146 V HN -0.081 nan 8.190 nan 0.000 0.438 147 Y N 2.558 122.956 120.300 0.164 0.000 2.341 147 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 147 Y C 1.027 176.985 175.900 0.097 0.000 1.014 147 Y CA -0.090 58.090 58.100 0.133 0.000 1.111 147 Y CB 1.818 40.371 38.460 0.155 0.000 1.194 147 Y HN 0.300 nan 8.280 nan 0.000 0.462 148 S N 0.658 116.432 115.700 0.124 0.000 2.686 148 S HA 0.377 4.847 4.470 0.000 0.000 0.270 148 S C 1.474 175.982 174.600 -0.153 0.000 1.194 148 S CA -0.232 57.804 58.200 -0.273 0.000 0.990 148 S CB 1.018 63.789 63.200 -0.714 0.000 1.029 148 S HN 0.893 nan 8.310 nan 0.000 0.560 149 G N -0.316 108.284 108.800 -0.334 0.000 2.498 149 G HA2 -0.048 3.912 3.960 0.000 0.000 0.219 149 G HA3 -0.048 3.912 3.960 0.000 0.000 0.219 149 G C 0.809 175.726 174.900 0.028 0.000 1.119 149 G CA 0.231 45.243 45.100 -0.145 0.000 0.766 149 G HN 0.576 nan 8.290 nan 0.000 0.552 150 F N 0.883 120.778 119.950 -0.092 0.000 2.293 150 F HA 0.121 4.648 4.527 0.000 0.000 0.300 150 F C 2.440 178.232 175.800 -0.013 0.000 1.086 150 F CA 0.855 58.829 58.000 -0.044 0.000 1.375 150 F CB -0.095 38.879 39.000 -0.042 0.000 1.045 150 F HN 0.228 nan 8.300 nan 0.000 0.516 151 E N -0.784 119.537 120.200 0.201 0.000 2.228 151 E HA 0.240 4.590 4.350 0.000 0.000 0.197 151 E C 0.232 176.835 176.600 0.006 0.000 0.909 151 E CA 0.451 56.922 56.400 0.119 0.000 0.911 151 E CB 0.624 30.480 29.700 0.261 0.000 0.887 151 E HN 0.061 nan 8.360 nan 0.000 0.481 152 I N 1.626 122.219 120.570 0.039 0.000 2.418 152 I HA 0.251 4.421 4.170 0.000 0.000 0.287 152 I C -1.023 175.131 176.117 0.062 0.000 1.008 152 I CA -0.881 60.433 61.300 0.023 0.000 1.104 152 I CB 1.656 39.681 38.000 0.041 0.000 1.264 152 I HN -0.038 nan 8.210 nan 0.000 0.438 153 D N 7.021 127.456 120.400 0.058 0.000 2.168 153 D HA 0.527 5.167 4.640 0.000 0.000 0.246 153 D C -0.820 175.524 176.300 0.073 0.000 1.050 153 D CA -0.109 53.927 54.000 0.060 0.000 0.857 153 D CB 1.428 42.260 40.800 0.054 0.000 1.169 153 D HN 0.297 nan 8.370 nan 0.000 0.453 154 L N 2.942 124.209 121.223 0.072 0.000 2.334 154 L HA 0.552 4.892 4.340 0.000 0.000 0.275 154 L C 0.179 177.086 176.870 0.061 0.000 1.036 154 L CA -0.768 54.118 54.840 0.078 0.000 0.807 154 L CB 1.532 43.646 42.059 0.090 0.000 1.231 154 L HN 0.336 nan 8.230 nan 0.000 0.438 155 K N 0.904 121.339 120.400 0.058 0.000 2.546 155 K HA 0.556 4.876 4.320 0.000 0.000 0.264 155 K C -1.311 175.310 176.600 0.036 0.000 0.937 155 K CA -0.544 55.770 56.287 0.044 0.000 0.833 155 K CB 2.311 34.835 32.500 0.040 0.000 1.378 155 K HN 0.657 nan 8.250 nan 0.000 0.432 156 T N -0.368 114.203 114.554 0.029 0.000 2.888 156 T HA 0.282 4.632 4.350 0.000 0.000 0.284 156 T C 0.215 174.922 174.700 0.011 0.000 1.017 156 T CA -0.772 61.340 62.100 0.020 0.000 1.022 156 T CB 1.480 70.365 68.868 0.028 0.000 1.013 156 T HN 0.495 nan 8.240 nan 0.000 0.465 157 D N 0.564 120.965 120.400 0.001 0.000 2.277 157 D HA 0.110 4.750 4.640 0.000 0.000 0.208 157 D C 0.844 177.145 176.300 0.001 0.000 0.962 157 D CA 1.122 55.120 54.000 -0.003 0.000 0.865 157 D CB 0.483 41.275 40.800 -0.013 0.000 0.939 157 D HN 0.749 nan 8.370 nan 0.000 0.510 158 T N -1.606 112.951 114.554 0.006 0.000 2.733 158 T HA 0.108 4.458 4.350 0.000 0.000 0.312 158 T C -0.702 174.006 174.700 0.013 0.000 1.590 158 T CA -0.641 61.464 62.100 0.008 0.000 1.005 158 T CB 1.309 70.179 68.868 0.004 0.000 1.528 158 T HN -0.403 nan 8.240 nan 0.000 0.496 159 D N 0.581 120.988 120.400 0.011 0.000 2.249 159 D HA 0.098 4.738 4.640 0.000 0.000 0.205 159 D C 0.340 176.646 176.300 0.009 0.000 0.962 159 D CA 0.907 54.913 54.000 0.011 0.000 0.860 159 D CB 0.334 41.139 40.800 0.007 0.000 0.955 159 D HN 0.370 nan 8.370 nan 0.000 0.505 160 Q N 0.995 120.800 119.800 0.008 0.000 2.322 160 Q HA 0.238 4.578 4.340 0.000 0.000 0.256 160 Q C -0.204 175.803 176.000 0.013 0.000 0.960 160 Q CA -0.423 55.384 55.803 0.006 0.000 0.934 160 Q CB 1.968 30.709 28.738 0.004 0.000 1.200 160 Q HN -0.075 nan 8.270 nan 0.000 0.435 161 V N 2.537 122.457 119.914 0.011 0.000 2.673 161 V HA -0.088 4.032 4.120 0.000 0.000 0.303 161 V C 0.609 176.721 176.094 0.029 0.000 1.046 161 V CA -0.101 62.214 62.300 0.026 0.000 1.126 161 V CB 0.584 32.411 31.823 0.007 0.000 0.934 161 V HN 0.625 nan 8.190 nan 0.000 0.487 162 D N 4.346 124.772 120.400 0.043 0.000 2.348 162 D HA 0.105 4.745 4.640 0.000 0.000 0.259 162 D C 0.537 176.878 176.300 0.069 0.000 1.296 162 D CA 0.286 54.312 54.000 0.043 0.000 0.931 162 D CB 0.490 41.312 40.800 0.035 0.000 1.067 162 D HN 0.482 nan 8.370 nan 0.000 0.503 163 L N 2.853 124.112 121.223 0.059 0.000 2.700 163 L HA 0.029 4.369 4.340 0.000 0.000 0.234 163 L C 2.118 179.058 176.870 0.115 0.000 1.156 163 L CA -0.061 54.831 54.840 0.088 0.000 0.946 163 L CB -0.069 41.994 42.059 0.007 0.000 1.216 163 L HN 0.348 nan 8.230 nan 0.000 0.493 164 S N -0.901 114.850 115.700 0.086 0.000 2.447 164 S HA -0.115 4.355 4.470 0.000 0.000 0.233 164 S C 1.486 176.143 174.600 0.096 0.000 1.006 164 S CA 0.984 59.229 58.200 0.075 0.000 0.957 164 S CB -0.176 63.053 63.200 0.048 0.000 0.773 164 S HN 0.452 nan 8.310 nan 0.000 0.507 165 S N -0.571 115.199 115.700 0.116 0.000 2.711 165 S HA 0.344 4.814 4.470 0.000 0.000 0.247 165 S C -0.431 174.259 174.600 0.150 0.000 1.079 165 S CA -0.876 57.388 58.200 0.108 0.000 1.050 165 S CB -0.745 62.492 63.200 0.063 0.000 0.885 165 S HN 0.484 nan 8.310 nan 0.000 0.498 166 Y N 2.805 123.152 120.300 0.078 0.000 2.377 166 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 166 Y C 0.219 176.214 175.900 0.159 0.000 1.108 166 Y CA -1.087 57.077 58.100 0.106 0.000 1.308 166 Y CB 0.268 38.777 38.460 0.082 0.000 1.216 166 Y HN 0.432 nan 8.280 nan 0.000 0.518 167 Y N 6.359 126.397 120.300 -0.436 0.000 2.804 167 Y HA 0.037 4.587 4.550 0.000 0.000 0.338 167 Y C 1.029 176.914 175.900 -0.025 0.000 1.252 167 Y CA -0.249 57.715 58.100 -0.227 0.000 1.576 167 Y CB 0.197 38.477 38.460 -0.299 0.000 1.223 167 Y HN 0.839 nan 8.280 nan 0.000 0.536 168 A N 3.874 126.710 122.820 0.027 0.000 1.978 168 A HA -0.151 4.169 4.320 0.000 0.000 0.220 168 A C 1.872 179.253 177.584 -0.338 0.000 1.170 168 A CA 1.983 53.972 52.037 -0.081 0.000 0.636 168 A CB -0.418 18.583 19.000 0.001 0.000 0.810 168 A HN 0.648 nan 8.150 nan 0.000 0.448 169 S N -0.394 114.727 115.700 -0.966 0.000 2.601 169 S HA 0.241 4.711 4.470 0.000 0.000 0.244 169 S C 0.552 174.653 174.600 -0.833 0.000 1.001 169 S CA 0.147 57.864 58.200 -0.804 0.000 0.984 169 S CB -0.102 62.770 63.200 -0.548 0.000 0.842 169 S HN 0.568 nan 8.310 nan 0.000 0.474 170 S N 1.718 116.987 115.700 -0.719 0.000 2.560 170 S HA 0.061 4.531 4.470 0.000 0.000 0.276 170 S C 1.425 176.018 174.600 -0.011 0.000 1.350 170 S CA -0.076 58.052 58.200 -0.120 0.000 1.024 170 S CB 0.438 63.699 63.200 0.102 0.000 0.864 170 S HN 0.190 nan 8.310 nan 0.000 0.536 171 K N 1.716 122.162 120.400 0.077 0.000 2.283 171 K HA 0.019 4.339 4.320 0.000 0.000 0.202 171 K C -0.425 176.003 176.600 -0.286 0.000 1.048 171 K CA 0.994 57.211 56.287 -0.117 0.000 0.948 171 K CB -0.180 32.235 32.500 -0.143 0.000 0.742 171 K HN 0.657 nan 8.250 nan 0.000 0.458 172 Y N 0.216 120.616 120.300 0.168 0.000 2.446 172 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 172 Y C 0.036 176.088 175.900 0.254 0.000 0.984 172 Y CA -1.175 57.070 58.100 0.242 0.000 1.058 172 Y CB 1.639 40.303 38.460 0.340 0.000 1.220 172 Y HN -0.127 nan 8.280 nan 0.000 0.455 173 E N 3.343 123.738 120.200 0.326 0.000 2.166 173 E HA 0.388 4.738 4.350 0.000 0.000 0.275 173 E C -1.169 175.500 176.600 0.115 0.000 0.941 173 E CA -0.734 55.767 56.400 0.169 0.000 0.784 173 E CB 0.880 30.637 29.700 0.095 0.000 1.115 173 E HN 0.489 nan 8.360 nan 0.000 0.399 174 I N 6.402 126.908 120.570 -0.107 0.000 2.396 174 I HA 0.016 4.186 4.170 0.000 0.000 0.289 174 I C 1.129 177.219 176.117 -0.045 0.000 1.056 174 I CA 0.219 61.441 61.300 -0.130 0.000 1.365 174 I CB 0.785 38.534 38.000 -0.419 0.000 1.407 174 I HN 0.792 nan 8.210 nan 0.000 0.509 175 L N 4.460 125.700 121.223 0.028 0.000 2.354 175 L HA 0.087 4.427 4.340 0.000 0.000 0.212 175 L C 0.708 177.579 176.870 0.003 0.000 1.091 175 L CA 0.468 55.318 54.840 0.016 0.000 0.828 175 L CB -0.033 42.045 42.059 0.031 0.000 0.973 175 L HN 0.807 nan 8.230 nan 0.000 0.461 176 S N -0.844 114.861 115.700 0.008 0.000 2.565 176 S HA 0.754 5.224 4.470 0.000 0.000 0.274 176 S C -1.272 173.326 174.600 -0.005 0.000 1.144 176 S CA -0.304 57.894 58.200 -0.002 0.000 0.849 176 S CB 2.161 65.365 63.200 0.008 0.000 1.103 176 S HN 0.083 nan 8.310 nan 0.000 0.455 177 A N 1.360 124.170 122.820 -0.018 0.000 2.459 177 A HA 0.843 5.163 4.320 0.000 0.000 0.296 177 A C -0.600 176.968 177.584 -0.027 0.000 1.039 177 A CA -0.594 51.426 52.037 -0.029 0.000 0.698 177 A CB 1.855 20.829 19.000 -0.044 0.000 1.261 177 A HN 0.973 nan 8.150 nan 0.000 0.405 178 T N 2.412 116.941 114.554 -0.041 0.000 2.971 178 T HA 0.529 4.879 4.350 0.000 0.000 0.304 178 T C -1.186 173.484 174.700 -0.051 0.000 1.038 178 T CA -0.388 61.693 62.100 -0.032 0.000 1.007 178 T CB 1.319 70.175 68.868 -0.020 0.000 1.055 178 T HN 0.746 nan 8.240 nan 0.000 0.451 179 Q N 1.729 121.518 119.800 -0.018 0.000 2.341 179 Q HA 0.713 5.054 4.340 0.000 0.000 0.268 179 Q C -1.259 174.751 176.000 0.017 0.000 1.013 179 Q CA -1.040 54.764 55.803 0.000 0.000 0.798 179 Q CB 1.386 30.168 28.738 0.074 0.000 1.253 179 Q HN 0.485 nan 8.270 nan 0.000 0.457 180 T N 1.046 115.608 114.554 0.014 0.000 2.881 180 T HA 0.371 4.721 4.350 0.000 0.000 0.291 180 T C -0.551 174.165 174.700 0.027 0.000 0.990 180 T CA -0.822 61.288 62.100 0.017 0.000 0.976 180 T CB 1.726 70.598 68.868 0.007 0.000 0.970 180 T HN 0.563 nan 8.240 nan 0.000 0.438 181 R N 2.366 122.885 120.500 0.031 0.000 2.537 181 R HA 0.240 4.580 4.340 0.000 0.000 0.280 181 R C -0.524 175.792 176.300 0.027 0.000 1.058 181 R CA 0.136 56.258 56.100 0.035 0.000 1.057 181 R CB 0.471 30.793 30.300 0.036 0.000 0.973 181 R HN 0.665 nan 8.270 nan 0.000 0.438 182 Q N 2.128 121.944 119.800 0.027 0.000 2.397 182 Q HA 0.450 4.790 4.340 0.000 0.000 0.275 182 Q C -1.548 174.457 176.000 0.008 0.000 1.090 182 Q CA -0.968 54.846 55.803 0.018 0.000 0.809 182 Q CB 3.136 31.883 28.738 0.015 0.000 1.362 182 Q HN 0.336 nan 8.270 nan 0.000 0.431 183 V N 2.606 122.518 119.914 -0.004 0.000 2.409 183 V HA 0.279 4.399 4.120 0.000 0.000 0.290 183 V C -1.079 174.974 176.094 -0.069 0.000 1.017 183 V CA -0.483 61.786 62.300 -0.051 0.000 0.841 183 V CB 1.731 33.532 31.823 -0.036 0.000 1.003 183 V HN 0.737 nan 8.190 nan 0.000 0.426 184 Q N 5.099 124.812 119.800 -0.146 0.000 2.325 184 Q HA 0.533 4.874 4.340 0.000 0.000 0.270 184 Q C -1.091 174.720 176.000 -0.314 0.000 1.020 184 Q CA -0.610 55.091 55.803 -0.170 0.000 0.785 184 Q CB 1.521 30.140 28.738 -0.199 0.000 1.259 184 Q HN 0.756 nan 8.270 nan 0.000 0.452 185 H N 2.672 121.640 119.070 -0.169 0.000 2.482 185 H HA 0.235 4.791 4.556 0.000 0.000 0.344 185 H C -0.864 174.339 175.328 -0.209 0.000 1.151 185 H CA -0.370 55.603 56.048 -0.125 0.000 1.300 185 H CB 0.847 30.584 29.762 -0.042 0.000 1.494 185 H HN 0.623 nan 8.280 nan 0.000 0.542 186 Y N -0.094 120.302 120.300 0.161 0.000 2.376 186 Y HA -0.020 4.530 4.550 0.000 0.000 0.325 186 Y C 1.653 177.589 175.900 0.060 0.000 1.199 186 Y CA -0.341 57.793 58.100 0.056 0.000 1.206 186 Y CB 1.596 40.051 38.460 -0.009 0.000 1.229 186 Y HN 0.574 nan 8.280 nan 0.000 0.480 187 S N -0.027 115.806 115.700 0.221 0.000 2.507 187 S HA -0.131 4.339 4.470 0.000 0.000 0.235 187 S C 1.562 176.221 174.600 0.098 0.000 0.988 187 S CA 1.426 59.697 58.200 0.119 0.000 0.944 187 S CB -0.458 62.791 63.200 0.082 0.000 0.762 187 S HN 0.867 nan 8.310 nan 0.000 0.526 188 C N -0.543 118.826 119.300 0.115 0.000 2.480 188 C HA 0.488 4.948 4.460 0.000 0.000 0.304 188 C C 0.877 175.925 174.990 0.097 0.000 1.399 188 C CA -0.640 58.422 59.018 0.074 0.000 1.900 188 C CB -0.960 26.794 27.740 0.025 0.000 2.194 188 C HN 0.549 nan 8.230 nan 0.000 0.550 189 C N 1.556 120.944 119.300 0.146 0.000 2.301 189 C HA 0.510 4.970 4.460 0.000 0.000 0.323 189 C C -1.473 173.622 174.990 0.175 0.000 1.265 189 C CA -0.909 58.200 59.018 0.152 0.000 1.503 189 C CB 0.238 28.069 27.740 0.152 0.000 2.195 189 C HN 0.365 nan 8.230 nan 0.000 0.477 190 P HA -0.129 nan 4.420 nan 0.000 0.221 190 P C 0.656 177.984 177.300 0.046 0.000 1.145 190 P CA 1.259 64.448 63.100 0.147 0.000 0.795 190 P CB 0.023 31.834 31.700 0.186 0.000 0.775 191 E N 0.636 120.697 120.200 -0.232 0.000 2.392 191 E HA 0.116 4.467 4.350 0.000 0.000 0.264 191 E C -2.554 173.645 176.600 -0.669 0.000 1.024 191 E CA -2.254 53.534 56.400 -1.020 0.000 0.903 191 E CB -0.390 28.492 29.700 -1.363 0.000 0.963 191 E HN 0.123 nan 8.360 nan 0.000 0.432 192 P HA 0.152 nan 4.420 nan 0.000 0.275 192 P C -1.226 175.682 177.300 -0.653 0.000 1.228 192 P CA -0.060 62.610 63.100 -0.715 0.000 0.786 192 P CB 0.164 31.556 31.700 -0.514 0.000 0.927 193 Y N 1.246 121.326 120.300 -0.367 0.000 2.409 193 Y HA 0.518 5.068 4.550 0.000 0.000 0.339 193 Y C 0.197 176.019 175.900 -0.130 0.000 1.033 193 Y CA -0.537 57.457 58.100 -0.177 0.000 1.094 193 Y CB 1.180 39.570 38.460 -0.116 0.000 1.210 193 Y HN 0.142 nan 8.280 nan 0.000 0.456 194 I N 3.003 123.633 120.570 0.101 0.000 2.474 194 I HA 0.357 4.527 4.170 0.000 0.000 0.294 194 I C -0.853 175.344 176.117 0.135 0.000 1.005 194 I CA -0.664 60.681 61.300 0.074 0.000 1.113 194 I CB 1.712 39.739 38.000 0.045 0.000 1.289 194 I HN 0.672 nan 8.210 nan 0.000 0.436 195 D N 4.109 124.567 120.400 0.098 0.000 2.552 195 D HA 0.679 5.319 4.640 0.000 0.000 0.239 195 D C -1.428 174.908 176.300 0.061 0.000 1.139 195 D CA -0.715 53.331 54.000 0.077 0.000 0.914 195 D CB 1.774 42.599 40.800 0.042 0.000 1.461 195 D HN 0.128 nan 8.370 nan 0.000 0.462 196 V N 1.194 121.153 119.914 0.075 0.000 2.384 196 V HA 0.404 4.524 4.120 0.000 0.000 0.287 196 V C -0.500 175.627 176.094 0.054 0.000 1.020 196 V CA -0.859 61.494 62.300 0.088 0.000 0.850 196 V CB 1.094 33.014 31.823 0.161 0.000 0.987 196 V HN 0.600 nan 8.190 nan 0.000 0.436 197 N N 4.038 122.742 118.700 0.008 0.000 2.408 197 N HA 0.319 5.059 4.740 0.000 0.000 0.257 197 N C -0.888 174.574 175.510 -0.080 0.000 1.064 197 N CA -0.367 52.661 53.050 -0.036 0.000 0.952 197 N CB 1.187 39.659 38.487 -0.025 0.000 1.093 197 N HN 0.552 nan 8.380 nan 0.000 0.490 198 L N 5.246 126.381 121.223 -0.147 0.000 2.260 198 L HA 0.475 4.815 4.340 0.000 0.000 0.289 198 L C -1.200 175.562 176.870 -0.181 0.000 1.057 198 L CA -0.440 54.241 54.840 -0.265 0.000 0.811 198 L CB 0.873 42.638 42.059 -0.490 0.000 1.184 198 L HN 0.296 nan 8.230 nan 0.000 0.429 199 V N 6.471 126.314 119.914 -0.118 0.000 2.385 199 V HA 0.393 4.513 4.120 0.000 0.000 0.277 199 V C -0.387 175.702 176.094 -0.008 0.000 1.012 199 V CA -0.685 61.591 62.300 -0.040 0.000 0.832 199 V CB 1.434 33.247 31.823 -0.016 0.000 1.028 199 V HN 0.594 nan 8.190 nan 0.000 0.436 200 V N 3.332 123.267 119.914 0.036 0.000 2.459 200 V HA 0.714 4.834 4.120 0.000 0.000 0.295 200 V C -0.398 175.836 176.094 0.234 0.000 1.029 200 V CA -0.542 61.809 62.300 0.086 0.000 0.874 200 V CB 1.689 33.527 31.823 0.025 0.000 0.985 200 V HN 0.846 nan 8.190 nan 0.000 0.438 201 K N 6.033 126.555 120.400 0.202 0.000 2.235 201 K HA 0.696 5.016 4.320 0.000 0.000 0.266 201 K C -1.293 175.475 176.600 0.280 0.000 0.980 201 K CA -0.571 55.836 56.287 0.200 0.000 0.849 201 K CB 1.303 33.850 32.500 0.079 0.000 1.098 201 K HN 0.843 nan 8.250 nan 0.000 0.445 202 F N 1.239 121.210 119.950 0.035 0.000 2.711 202 F HA 0.635 5.162 4.527 0.000 0.000 0.313 202 F C -1.323 174.539 175.800 0.103 0.000 1.141 202 F CA -1.200 56.837 58.000 0.061 0.000 0.941 202 F CB 0.972 40.022 39.000 0.083 0.000 1.349 202 F HN 0.595 nan 8.300 nan 0.000 0.464 203 R N -0.200 120.422 120.500 0.203 0.000 2.766 203 R HA 0.550 4.890 4.340 0.000 0.000 0.270 203 R C -1.368 175.076 176.300 0.239 0.000 1.035 203 R CA -1.032 55.133 56.100 0.108 0.000 0.911 203 R CB 1.704 32.016 30.300 0.021 0.000 1.243 203 R HN 0.769 nan 8.270 nan 0.000 0.460 204 E N 0.363 120.614 120.200 0.086 0.000 2.605 204 E HA 0.140 4.490 4.350 0.000 0.000 0.255 204 E C 0.359 176.925 176.600 -0.058 0.000 1.369 204 E CA -0.282 56.055 56.400 -0.105 0.000 1.017 204 E CB 0.825 30.439 29.700 -0.142 0.000 1.086 204 E HN 0.453 nan 8.360 nan 0.000 0.605 205 R N -0.465 119.975 120.500 -0.100 0.000 2.144 205 R HA 0.210 4.550 4.340 0.000 0.000 0.195 205 R C 0.672 176.944 176.300 -0.046 0.000 1.077 205 R CA 0.898 56.965 56.100 -0.054 0.000 1.120 205 R CB 0.732 30.997 30.300 -0.058 0.000 1.060 205 R HN 0.456 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.467 120.500 -0.055 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535