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 2z6x_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE IATNDITLDG DCFIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL LLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHRIEIKSHD DATA SEQUENCE KDYNNVNLHE HAEAHSGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.082 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.284 63.200 0.140 0.000 0.593 3 V N 2.298 122.264 119.914 0.087 0.000 3.305 3 V HA 0.442 4.562 4.120 -0.000 0.000 0.269 3 V C 0.520 176.629 176.094 0.026 0.000 1.157 3 V CA 0.896 63.234 62.300 0.064 0.000 1.157 3 V CB -0.819 31.068 31.823 0.107 0.000 0.772 3 V HN 0.620 nan 8.190 nan 0.000 0.498 4 I N 1.994 122.608 120.570 0.075 0.000 2.354 4 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 4 I C -0.034 176.226 176.117 0.239 0.000 0.989 4 I CA -0.627 60.710 61.300 0.062 0.000 1.188 4 I CB 1.477 39.474 38.000 -0.004 0.000 1.342 4 I HN 0.073 nan 8.210 nan 0.000 0.457 5 K N 6.845 127.345 120.400 0.167 0.000 2.168 5 K HA 0.442 4.762 4.320 -0.000 0.000 0.239 5 K C -1.915 174.907 176.600 0.370 0.000 0.999 5 K CA -2.268 54.144 56.287 0.208 0.000 0.900 5 K CB 0.398 32.940 32.500 0.069 0.000 1.111 5 K HN 0.105 nan 8.250 nan 0.000 0.452 6 P HA -0.053 nan 4.420 nan 0.000 0.220 6 P C -0.666 176.772 177.300 0.229 0.000 1.148 6 P CA 1.347 64.610 63.100 0.272 0.000 0.803 6 P CB 0.398 32.136 31.700 0.062 0.000 0.782 7 D N -0.598 119.896 120.400 0.157 0.000 2.696 7 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 7 D C -0.020 176.355 176.300 0.125 0.000 1.188 7 D CA -0.091 53.996 54.000 0.144 0.000 0.876 7 D CB 1.833 42.689 40.800 0.093 0.000 1.334 7 D HN -0.031 nan 8.370 nan 0.000 0.540 8 M N 0.825 120.538 119.600 0.189 0.000 2.719 8 M HA 0.420 4.900 4.480 -0.000 0.000 0.291 8 M C -0.478 175.923 176.300 0.169 0.000 1.264 8 M CA -0.851 54.528 55.300 0.131 0.000 0.811 8 M CB 2.729 35.371 32.600 0.070 0.000 1.756 8 M HN -0.111 nan 8.290 nan 0.000 0.464 9 K N 0.912 121.360 120.400 0.079 0.000 2.221 9 K HA 0.737 5.057 4.320 -0.000 0.000 0.243 9 K C -1.319 175.335 176.600 0.089 0.000 0.968 9 K CA -0.583 55.743 56.287 0.065 0.000 0.846 9 K CB 1.851 34.356 32.500 0.008 0.000 1.141 9 K HN 0.419 nan 8.250 nan 0.000 0.434 10 I N 1.839 122.415 120.570 0.010 0.000 2.545 10 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 10 I C -0.736 175.287 176.117 -0.156 0.000 1.040 10 I CA -0.686 60.545 61.300 -0.114 0.000 1.068 10 I CB 1.763 39.638 38.000 -0.209 0.000 1.251 10 I HN 0.539 nan 8.210 nan 0.000 0.424 11 K N 6.479 126.747 120.400 -0.220 0.000 2.507 11 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 11 K C -1.654 174.866 176.600 -0.133 0.000 0.943 11 K CA -0.484 55.730 56.287 -0.122 0.000 0.794 11 K CB 2.565 35.039 32.500 -0.043 0.000 1.188 11 K HN 0.563 nan 8.250 nan 0.000 0.428 12 L N 0.139 121.340 121.223 -0.037 0.000 2.491 12 L HA 0.725 5.065 4.340 -0.000 0.000 0.254 12 L C -1.486 175.464 176.870 0.133 0.000 1.048 12 L CA -0.872 54.026 54.840 0.098 0.000 0.855 12 L CB 2.113 44.319 42.059 0.245 0.000 1.466 12 L HN 0.600 nan 8.230 nan 0.000 0.409 13 R N 2.004 122.618 120.500 0.191 0.000 2.523 13 R HA 0.603 4.943 4.340 -0.000 0.000 0.278 13 R C -1.949 174.471 176.300 0.201 0.000 1.150 13 R CA -0.582 55.621 56.100 0.172 0.000 0.987 13 R CB 1.704 32.069 30.300 0.107 0.000 1.232 13 R HN 1.023 nan 8.270 nan 0.000 0.424 14 M N 3.635 123.389 119.600 0.256 0.000 2.404 14 M HA 0.430 4.910 4.480 -0.000 0.000 0.338 14 M C -1.263 175.081 176.300 0.073 0.000 1.150 14 M CA -0.153 55.268 55.300 0.201 0.000 1.016 14 M CB 1.730 34.523 32.600 0.321 0.000 1.672 14 M HN 0.603 nan 8.290 nan 0.000 0.448 15 E N 3.493 123.674 120.200 -0.031 0.000 2.316 15 E HA 0.570 4.920 4.350 -0.000 0.000 0.254 15 E C -0.783 175.674 176.600 -0.240 0.000 0.902 15 E CA -0.564 55.751 56.400 -0.142 0.000 0.801 15 E CB 2.094 31.753 29.700 -0.070 0.000 1.270 15 E HN 0.983 nan 8.360 nan 0.000 0.414 16 G N 1.319 109.782 108.800 -0.562 0.000 2.846 16 G HA2 0.836 4.796 3.960 -0.000 0.000 0.299 16 G HA3 0.836 4.796 3.960 -0.000 0.000 0.299 16 G C -1.593 172.998 174.900 -0.515 0.000 1.242 16 G CA -0.194 44.642 45.100 -0.440 0.000 0.800 16 G HN 0.520 nan 8.290 nan 0.000 0.538 17 A N -1.545 121.228 122.820 -0.078 0.000 2.594 17 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 17 A C -1.777 176.005 177.584 0.330 0.000 1.071 17 A CA -0.450 51.702 52.037 0.192 0.000 0.685 17 A CB 1.871 20.921 19.000 0.084 0.000 1.285 17 A HN 1.473 nan 8.150 nan 0.000 0.405 18 V N 2.689 122.809 119.914 0.343 0.000 2.443 18 V HA 0.384 4.504 4.120 -0.000 0.000 0.293 18 V C -0.211 175.997 176.094 0.189 0.000 1.021 18 V CA -0.611 61.786 62.300 0.163 0.000 0.848 18 V CB 1.332 33.010 31.823 -0.242 0.000 0.998 18 V HN 0.984 nan 8.190 nan 0.000 0.424 19 N N 4.009 122.791 118.700 0.138 0.000 2.721 19 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 19 N C 1.116 176.562 175.510 -0.107 0.000 1.072 19 N CA 1.602 54.696 53.050 0.074 0.000 0.710 19 N CB -1.068 37.515 38.487 0.160 0.000 0.993 19 N HN 1.583 nan 8.380 nan 0.000 0.547 20 G N -1.264 107.476 108.800 -0.100 0.000 2.143 20 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 20 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 20 G C -0.403 174.319 174.900 -0.296 0.000 0.981 20 G CA 0.408 45.384 45.100 -0.208 0.000 0.665 20 G HN 0.684 nan 8.290 nan 0.000 0.528 21 H N 1.086 120.249 119.070 0.155 0.000 2.595 21 H HA 0.372 4.928 4.556 -0.000 0.000 0.313 21 H C -2.209 173.281 175.328 0.269 0.000 1.023 21 H CA -1.447 54.713 56.048 0.187 0.000 1.218 21 H CB 1.902 31.783 29.762 0.197 0.000 1.403 21 H HN 0.265 nan 8.280 nan 0.000 0.477 22 P HA 0.143 nan 4.420 nan 0.000 0.272 22 P C -0.547 176.960 177.300 0.344 0.000 1.230 22 P CA -0.024 63.197 63.100 0.203 0.000 0.788 22 P CB 1.014 32.771 31.700 0.096 0.000 0.949 23 F N -1.966 118.075 119.950 0.151 0.000 2.817 23 F HA 0.813 5.340 4.527 -0.000 0.000 0.317 23 F C -2.169 173.704 175.800 0.122 0.000 1.168 23 F CA -1.362 56.718 58.000 0.135 0.000 0.911 23 F CB 0.681 39.780 39.000 0.166 0.000 1.337 23 F HN 0.569 nan 8.300 nan 0.000 0.464 24 A N 1.244 124.242 122.820 0.298 0.000 2.589 24 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 24 A C -1.919 175.847 177.584 0.303 0.000 1.062 24 A CA -0.647 51.490 52.037 0.167 0.000 0.686 24 A CB 1.381 20.431 19.000 0.083 0.000 1.282 24 A HN 0.898 nan 8.150 nan 0.000 0.404 25 I N 0.952 121.702 120.570 0.299 0.000 2.722 25 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 25 I C -0.473 175.767 176.117 0.204 0.000 1.161 25 I CA -0.349 61.120 61.300 0.283 0.000 1.032 25 I CB 2.587 40.833 38.000 0.411 0.000 1.244 25 I HN 0.778 nan 8.210 nan 0.000 0.421 26 E N 2.577 122.846 120.200 0.115 0.000 2.299 26 E HA 0.817 5.167 4.350 -0.000 0.000 0.265 26 E C -0.572 176.026 176.600 -0.003 0.000 0.911 26 E CA -0.921 55.521 56.400 0.070 0.000 0.789 26 E CB 2.949 32.684 29.700 0.059 0.000 1.246 26 E HN 0.777 nan 8.360 nan 0.000 0.427 27 G N -0.118 108.669 108.800 -0.021 0.000 2.677 27 G HA2 0.552 4.511 3.960 -0.000 0.000 0.291 27 G HA3 0.552 4.511 3.960 -0.000 0.000 0.291 27 G C -1.571 173.300 174.900 -0.049 0.000 1.435 27 G CA -0.370 44.689 45.100 -0.067 0.000 0.826 27 G HN 0.313 nan 8.290 nan 0.000 0.491 28 V N -0.741 119.143 119.914 -0.050 0.000 3.049 28 V HA 1.023 5.143 4.120 -0.000 0.000 0.309 28 V C 0.560 176.628 176.094 -0.042 0.000 1.148 28 V CA 0.431 62.703 62.300 -0.046 0.000 0.990 28 V CB 1.950 33.757 31.823 -0.026 0.000 1.039 28 V HN 1.830 nan 8.190 nan 0.000 0.430 29 G N 1.644 110.418 108.800 -0.044 0.000 2.428 29 G HA2 0.734 4.694 3.960 -0.000 0.000 0.304 29 G HA3 0.734 4.694 3.960 -0.000 0.000 0.304 29 G C -2.101 172.783 174.900 -0.028 0.000 1.303 29 G CA 0.069 45.149 45.100 -0.034 0.000 0.825 29 G HN 1.272 nan 8.290 nan 0.000 0.484 30 L N -3.215 117.990 121.223 -0.030 0.000 2.801 30 L HA 1.088 5.428 4.340 -0.000 0.000 0.264 30 L C 0.152 177.017 176.870 -0.008 0.000 1.086 30 L CA -0.379 54.472 54.840 0.019 0.000 0.920 30 L CB 1.222 43.305 42.059 0.040 0.000 1.529 30 L HN 2.079 nan 8.230 nan 0.000 0.399 31 G N -0.586 108.307 108.800 0.155 0.000 2.338 31 G HA2 0.432 4.392 3.960 -0.000 0.000 0.295 31 G HA3 0.432 4.392 3.960 -0.000 0.000 0.295 31 G C -2.047 173.136 174.900 0.471 0.000 1.461 31 G CA -1.040 44.200 45.100 0.233 0.000 0.817 31 G HN 0.560 nan 8.290 nan 0.000 0.556 32 K N 1.758 122.388 120.400 0.384 0.000 2.354 32 K HA 0.309 4.629 4.320 -0.000 0.000 0.257 32 K C -1.903 174.850 176.600 0.255 0.000 1.062 32 K CA -1.700 54.764 56.287 0.294 0.000 0.971 32 K CB 2.501 35.114 32.500 0.188 0.000 1.305 32 K HN 0.075 nan 8.250 nan 0.000 0.449 33 P HA -0.182 nan 4.420 nan 0.000 0.215 33 P C 0.484 177.638 177.300 -0.244 0.000 1.157 33 P CA 1.399 64.283 63.100 -0.360 0.000 0.874 33 P CB 0.108 31.428 31.700 -0.633 0.000 0.790 34 F N -0.798 119.168 119.950 0.028 0.000 2.748 34 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 34 F C 1.844 177.686 175.800 0.070 0.000 1.154 34 F CA 0.916 58.948 58.000 0.053 0.000 1.446 34 F CB -0.612 38.411 39.000 0.039 0.000 1.112 34 F HN -0.002 nan 8.300 nan 0.000 0.584 35 E N -0.580 119.749 120.200 0.216 0.000 2.526 35 E HA 0.189 4.539 4.350 -0.000 0.000 0.208 35 E C 1.442 178.133 176.600 0.153 0.000 0.997 35 E CA 0.309 56.803 56.400 0.157 0.000 0.961 35 E CB 0.460 30.228 29.700 0.113 0.000 1.030 35 E HN 0.290 nan 8.360 nan 0.000 0.483 36 G N 2.713 111.620 108.800 0.179 0.000 2.249 36 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 36 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 36 G C -0.076 175.000 174.900 0.293 0.000 1.036 36 G CA 0.778 46.021 45.100 0.238 0.000 0.824 36 G HN 0.107 nan 8.290 nan 0.000 0.504 37 K N -0.299 120.245 120.400 0.241 0.000 2.375 37 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 37 K C 0.000 176.701 176.600 0.168 0.000 0.942 37 K CA -0.732 55.642 56.287 0.145 0.000 0.806 37 K CB 1.822 34.316 32.500 -0.010 0.000 1.227 37 K HN 0.566 nan 8.250 nan 0.000 0.430 38 Q N -0.455 119.354 119.800 0.014 0.000 2.438 38 Q HA 0.485 4.825 4.340 -0.000 0.000 0.272 38 Q C -1.581 174.337 176.000 -0.137 0.000 0.994 38 Q CA -0.997 54.720 55.803 -0.142 0.000 0.887 38 Q CB 1.856 30.322 28.738 -0.455 0.000 1.432 38 Q HN 0.580 nan 8.270 nan 0.000 0.392 39 S N 2.331 117.947 115.700 -0.140 0.000 2.570 39 S HA 0.938 5.408 4.470 -0.000 0.000 0.286 39 S C -0.409 174.219 174.600 0.046 0.000 1.099 39 S CA -0.798 57.386 58.200 -0.026 0.000 0.913 39 S CB 1.626 64.685 63.200 -0.235 0.000 1.085 39 S HN 0.937 nan 8.310 nan 0.000 0.480 40 M N 0.063 119.741 119.600 0.130 0.000 2.603 40 M HA 0.635 5.115 4.480 -0.000 0.000 0.275 40 M C -2.460 173.860 176.300 0.034 0.000 1.226 40 M CA -0.669 54.661 55.300 0.049 0.000 0.870 40 M CB 2.009 34.619 32.600 0.016 0.000 1.716 40 M HN 0.385 nan 8.290 nan 0.000 0.482 41 D N 2.848 123.242 120.400 -0.010 0.000 2.408 41 D HA 0.680 5.320 4.640 -0.000 0.000 0.243 41 D C -1.294 174.967 176.300 -0.065 0.000 1.075 41 D CA -0.168 53.813 54.000 -0.030 0.000 0.832 41 D CB 2.525 43.312 40.800 -0.021 0.000 1.162 41 D HN 0.558 nan 8.370 nan 0.000 0.515 42 L N 1.725 122.898 121.223 -0.084 0.000 2.334 42 L HA 0.492 4.832 4.340 -0.000 0.000 0.276 42 L C 0.103 176.954 176.870 -0.031 0.000 1.014 42 L CA -0.690 54.085 54.840 -0.108 0.000 0.815 42 L CB 2.061 43.997 42.059 -0.205 0.000 1.268 42 L HN 0.031 nan 8.230 nan 0.000 0.428 43 K N 1.672 122.074 120.400 0.003 0.000 2.443 43 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 43 K C -1.286 175.369 176.600 0.092 0.000 0.933 43 K CA -0.692 55.618 56.287 0.039 0.000 0.792 43 K CB 2.198 34.709 32.500 0.019 0.000 1.185 43 K HN 0.307 nan 8.250 nan 0.000 0.425 44 V N 6.224 126.204 119.914 0.110 0.000 2.421 44 V HA 0.038 4.158 4.120 -0.000 0.000 0.271 44 V C 0.879 177.037 176.094 0.106 0.000 1.031 44 V CA 0.115 62.497 62.300 0.136 0.000 1.032 44 V CB 0.792 32.678 31.823 0.104 0.000 1.009 44 V HN 0.760 nan 8.190 nan 0.000 0.477 45 K N 3.208 123.682 120.400 0.124 0.000 2.242 45 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 45 K C 0.445 177.104 176.600 0.097 0.000 1.050 45 K CA 0.549 56.893 56.287 0.094 0.000 0.981 45 K CB 0.689 33.242 32.500 0.088 0.000 0.795 45 K HN 0.699 nan 8.250 nan 0.000 0.477 46 E N -1.241 119.040 120.200 0.135 0.000 2.383 46 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 46 E C -0.219 176.491 176.600 0.184 0.000 0.918 46 E CA -0.335 56.144 56.400 0.132 0.000 0.764 46 E CB 2.057 31.827 29.700 0.117 0.000 1.252 46 E HN 0.141 nan 8.360 nan 0.000 0.449 47 G N 1.140 110.029 108.800 0.149 0.000 2.168 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 47 G C 0.506 175.456 174.900 0.082 0.000 0.977 47 G CA 0.077 45.275 45.100 0.163 0.000 0.659 47 G HN 0.726 nan 8.290 nan 0.000 0.533 48 G N 0.325 109.155 108.800 0.051 0.000 2.539 48 G HA2 0.609 4.569 3.960 -0.000 0.000 0.258 48 G HA3 0.609 4.569 3.960 -0.000 0.000 0.258 48 G C -1.200 173.687 174.900 -0.022 0.000 1.202 48 G CA -0.220 44.875 45.100 -0.009 0.000 0.851 48 G HN 0.382 nan 8.290 nan 0.000 0.556 49 P HA 0.228 nan 4.420 nan 0.000 0.287 49 P C 0.185 177.380 177.300 -0.175 0.000 1.281 49 P CA -0.442 62.606 63.100 -0.087 0.000 0.781 49 P CB 1.099 32.759 31.700 -0.067 0.000 0.903 50 L N 5.920 126.969 121.223 -0.291 0.000 2.640 50 L HA -0.057 4.283 4.340 -0.000 0.000 0.280 50 L C -0.830 175.711 176.870 -0.548 0.000 1.229 50 L CA -0.686 53.783 54.840 -0.619 0.000 0.919 50 L CB -0.164 41.270 42.059 -1.043 0.000 1.168 50 L HN 0.333 nan 8.230 nan 0.000 0.496 51 P HA 0.030 nan 4.420 nan 0.000 0.257 51 P C -0.442 176.757 177.300 -0.169 0.000 1.281 51 P CA 0.288 63.252 63.100 -0.227 0.000 0.826 51 P CB 0.036 31.677 31.700 -0.099 0.000 1.237 52 F N -1.460 118.347 119.950 -0.238 0.000 2.631 52 F HA 0.823 5.350 4.527 -0.000 0.000 0.328 52 F C -0.245 175.347 175.800 -0.346 0.000 1.067 52 F CA -2.428 55.393 58.000 -0.298 0.000 0.969 52 F CB 0.239 39.031 39.000 -0.347 0.000 1.332 52 F HN -0.216 nan 8.300 nan 0.000 0.490 53 A N 1.028 123.798 122.820 -0.083 0.000 2.524 53 A HA 0.110 4.430 4.320 -0.000 0.000 0.250 53 A C 0.342 177.854 177.584 -0.121 0.000 1.078 53 A CA -0.183 51.727 52.037 -0.211 0.000 0.761 53 A CB -0.692 18.179 19.000 -0.214 0.000 1.012 53 A HN 0.982 nan 8.150 nan 0.000 0.500 54 Y N 1.657 121.685 120.300 -0.453 0.000 2.274 54 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 54 Y C 1.706 177.569 175.900 -0.062 0.000 1.145 54 Y CA 2.359 60.281 58.100 -0.296 0.000 1.203 54 Y CB 0.166 38.343 38.460 -0.471 0.000 0.984 54 Y HN 0.814 nan 8.280 nan 0.000 0.533 55 D N 0.598 121.028 120.400 0.050 0.000 2.203 55 D HA -0.251 4.389 4.640 -0.000 0.000 0.199 55 D C 2.037 178.507 176.300 0.284 0.000 0.997 55 D CA 1.981 56.030 54.000 0.082 0.000 0.863 55 D CB -0.581 40.068 40.800 -0.251 0.000 0.928 55 D HN 0.682 nan 8.370 nan 0.000 0.458 56 I N -2.063 118.612 120.570 0.176 0.000 3.083 56 I HA -0.114 4.056 4.170 -0.000 0.000 0.273 56 I C 1.567 177.871 176.117 0.311 0.000 1.297 56 I CA 0.862 62.397 61.300 0.392 0.000 1.452 56 I CB -0.222 37.867 38.000 0.148 0.000 1.078 56 I HN -0.085 nan 8.210 nan 0.000 0.484 57 L N 0.412 121.663 121.223 0.046 0.000 2.575 57 L HA 0.105 4.444 4.340 -0.000 0.000 0.228 57 L C 2.541 179.392 176.870 -0.032 0.000 1.075 57 L CA 0.694 55.375 54.840 -0.265 0.000 0.867 57 L CB -0.570 41.108 42.059 -0.635 0.000 1.097 57 L HN 0.259 nan 8.230 nan 0.000 0.485 58 T N -1.637 113.120 114.554 0.338 0.000 2.592 58 T HA -0.330 4.020 4.350 -0.000 0.000 0.267 58 T C 1.902 176.807 174.700 0.342 0.000 1.060 58 T CA 2.407 64.803 62.100 0.493 0.000 1.167 58 T CB -1.243 67.988 68.868 0.605 0.000 0.863 58 T HN 0.466 nan 8.240 nan 0.000 0.431 59 T N -0.114 114.572 114.554 0.219 0.000 3.007 59 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 59 T C 1.840 176.585 174.700 0.076 0.000 1.107 59 T CA 0.719 62.865 62.100 0.077 0.000 1.118 59 T CB -0.769 68.078 68.868 -0.035 0.000 0.889 59 T HN 0.294 nan 8.240 nan 0.000 0.506 60 V N 0.158 120.120 119.914 0.080 0.000 3.306 60 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 60 V C 0.843 177.021 176.094 0.141 0.000 1.149 60 V CA 0.325 62.721 62.300 0.160 0.000 1.143 60 V CB -0.929 30.973 31.823 0.131 0.000 0.767 60 V HN 0.350 nan 8.190 nan 0.000 0.476 66 R N 2.050 122.451 120.500 -0.165 0.000 2.339 66 R HA 0.202 4.542 4.340 -0.000 0.000 0.199 66 R C 1.192 177.270 176.300 -0.370 0.000 1.018 66 R CA 0.642 56.420 56.100 -0.537 0.000 1.036 66 R CB -0.305 29.004 30.300 -1.653 0.000 0.899 66 R HN 0.464 nan 8.270 nan 0.000 0.473 67 V N -0.055 119.763 119.914 -0.159 0.000 2.407 67 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 67 V C 0.625 176.563 176.094 -0.260 0.000 1.055 67 V CA 1.240 63.439 62.300 -0.168 0.000 1.049 67 V CB -0.454 31.125 31.823 -0.407 0.000 0.662 67 V HN 0.162 nan 8.190 nan 0.000 0.455 68 F N 1.075 121.007 119.950 -0.031 0.000 2.662 68 F HA 0.510 5.036 4.527 -0.000 0.000 0.365 68 F C 0.514 176.338 175.800 0.039 0.000 1.222 68 F CA 0.348 58.366 58.000 0.030 0.000 1.315 68 F CB -0.487 38.559 39.000 0.077 0.000 1.711 68 F HN 0.071 nan 8.300 nan 0.000 0.651 69 A N 1.392 124.274 122.820 0.103 0.000 2.486 69 A HA 0.487 4.807 4.320 -0.000 0.000 0.300 69 A C -0.725 176.904 177.584 0.075 0.000 1.048 69 A CA -1.011 51.069 52.037 0.072 0.000 0.696 69 A CB 1.422 20.438 19.000 0.027 0.000 1.278 69 A HN 0.100 nan 8.150 nan 0.000 0.405 70 K N 2.288 122.703 120.400 0.026 0.000 2.262 70 K HA 0.233 4.553 4.320 -0.000 0.000 0.288 70 K C -1.676 174.903 176.600 -0.034 0.000 1.090 70 K CA 0.167 56.489 56.287 0.058 0.000 0.918 70 K CB -0.148 32.408 32.500 0.093 0.000 1.139 70 K HN 0.638 nan 8.250 nan 0.000 0.462 71 Y N 5.638 125.966 120.300 0.047 0.000 2.353 71 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 71 Y C -1.567 174.356 175.900 0.039 0.000 0.972 71 Y CA -1.893 56.225 58.100 0.029 0.000 1.157 71 Y CB 1.022 39.482 38.460 -0.001 0.000 1.157 71 Y HN 0.520 nan 8.280 nan 0.000 0.495 72 P HA 0.007 nan 4.420 nan 0.000 0.274 72 P C 0.133 177.506 177.300 0.121 0.000 1.231 72 P CA -0.217 62.952 63.100 0.116 0.000 0.790 72 P CB 1.224 32.972 31.700 0.080 0.000 0.951 73 E N 2.296 122.549 120.200 0.089 0.000 2.265 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 73 E C 0.796 177.424 176.600 0.046 0.000 0.996 73 E CA 1.130 57.569 56.400 0.065 0.000 0.832 73 E CB -1.085 28.647 29.700 0.053 0.000 0.756 73 E HN 0.525 nan 8.360 nan 0.000 0.491 74 N N 1.296 120.026 118.700 0.049 0.000 2.434 74 N HA 0.030 4.770 4.740 -0.000 0.000 0.196 74 N C 0.145 175.669 175.510 0.024 0.000 1.183 74 N CA 0.162 53.234 53.050 0.037 0.000 0.849 74 N CB 0.138 38.652 38.487 0.045 0.000 0.992 74 N HN 0.213 nan 8.380 nan 0.000 0.460 75 I N 0.612 121.195 120.570 0.022 0.000 2.548 75 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 75 I C -0.400 175.675 176.117 -0.069 0.000 1.103 75 I CA -1.155 60.127 61.300 -0.030 0.000 1.049 75 I CB 2.627 40.595 38.000 -0.053 0.000 1.232 75 I HN -0.313 nan 8.210 nan 0.000 0.429 76 V N 4.063 123.897 119.914 -0.133 0.000 2.694 76 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 76 V C 0.369 176.222 176.094 -0.402 0.000 1.054 76 V CA 0.447 62.632 62.300 -0.192 0.000 1.161 76 V CB 0.487 32.225 31.823 -0.141 0.000 0.916 76 V HN 0.711 nan 8.190 nan 0.000 0.490 77 D N 3.078 123.178 120.400 -0.499 0.000 2.467 77 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 77 D C 0.489 176.418 176.300 -0.618 0.000 1.103 77 D CA -0.442 53.025 54.000 -0.889 0.000 0.886 77 D CB 0.638 41.022 40.800 -0.692 0.000 1.025 77 D HN 0.588 nan 8.370 nan 0.000 0.514 78 Y N 4.001 123.773 120.300 -0.879 0.000 2.207 78 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 78 Y C 1.056 176.408 175.900 -0.914 0.000 1.156 78 Y CA 1.723 59.290 58.100 -0.888 0.000 1.182 78 Y CB -0.040 37.750 38.460 -1.117 0.000 0.979 78 Y HN 0.315 nan 8.280 nan 0.000 0.521 79 F N 0.230 119.961 119.950 -0.365 0.000 2.037 79 F HA -0.109 4.418 4.527 -0.000 0.000 0.291 79 F C 2.323 178.011 175.800 -0.187 0.000 1.137 79 F CA 1.594 59.327 58.000 -0.445 0.000 1.178 79 F CB -1.146 37.629 39.000 -0.375 0.000 0.995 79 F HN -0.232 nan 8.300 nan 0.000 0.472 80 K N 0.264 120.670 120.400 0.010 0.000 2.059 80 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 80 K C 2.028 178.686 176.600 0.097 0.000 1.050 80 K CA 2.005 58.328 56.287 0.059 0.000 0.927 80 K CB -0.596 31.852 32.500 -0.087 0.000 0.714 80 K HN 0.403 nan 8.250 nan 0.000 0.447 81 Q N 0.413 120.158 119.800 -0.093 0.000 2.248 81 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 81 Q C 2.080 178.005 176.000 -0.124 0.000 0.984 81 Q CA 1.749 57.478 55.803 -0.123 0.000 0.875 81 Q CB -0.138 28.454 28.738 -0.244 0.000 0.910 81 Q HN 0.410 nan 8.270 nan 0.000 0.433 82 S N -0.743 114.850 115.700 -0.178 0.000 2.515 82 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 82 S C 0.346 174.737 174.600 -0.349 0.000 0.987 82 S CA -0.014 58.003 58.200 -0.305 0.000 0.936 82 S CB -0.060 62.883 63.200 -0.429 0.000 0.766 82 S HN 0.079 nan 8.310 nan 0.000 0.528 83 F N 2.339 122.321 119.950 0.052 0.000 2.408 83 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 83 F C -0.939 174.895 175.800 0.056 0.000 1.082 83 F CA -2.303 55.761 58.000 0.107 0.000 1.032 83 F CB 0.522 39.635 39.000 0.189 0.000 1.259 83 F HN -0.155 nan 8.300 nan 0.000 0.503 84 P HA -0.130 nan 4.420 nan 0.000 0.221 84 P C 0.670 178.055 177.300 0.142 0.000 1.150 84 P CA 1.358 64.622 63.100 0.274 0.000 0.800 84 P CB 0.240 32.038 31.700 0.165 0.000 0.787 85 E N 0.295 120.489 120.200 -0.011 0.000 2.130 85 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 85 E C 1.476 177.952 176.600 -0.206 0.000 0.998 85 E CA 1.350 57.706 56.400 -0.075 0.000 0.806 85 E CB -0.996 28.654 29.700 -0.084 0.000 0.738 85 E HN 0.420 nan 8.360 nan 0.000 0.459 86 G N -0.650 107.773 108.800 -0.629 0.000 2.681 86 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 86 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 86 G C -0.594 174.089 174.900 -0.362 0.000 1.353 86 G CA -0.241 44.212 45.100 -1.078 0.000 0.872 86 G HN 0.377 nan 8.290 nan 0.000 0.557 87 Y N -2.315 117.799 120.300 -0.310 0.000 2.744 87 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 87 Y C -0.082 175.854 175.900 0.060 0.000 1.263 87 Y CA -0.688 57.380 58.100 -0.053 0.000 1.065 87 Y CB 0.937 39.438 38.460 0.069 0.000 1.306 87 Y HN 1.962 nan 8.280 nan 0.000 0.459 88 S N 0.772 116.447 115.700 -0.041 0.000 2.536 88 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 88 S C -1.635 173.019 174.600 0.091 0.000 1.134 88 S CA -0.731 57.355 58.200 -0.190 0.000 0.897 88 S CB 1.611 64.728 63.200 -0.139 0.000 1.094 88 S HN 1.387 nan 8.310 nan 0.000 0.473 89 W N 0.812 122.079 121.300 -0.055 0.000 2.864 89 W HA 0.795 5.455 4.660 -0.000 0.000 0.343 89 W C -1.278 175.161 176.519 -0.132 0.000 1.109 89 W CA -0.825 56.494 57.345 -0.043 0.000 1.192 89 W CB 0.859 30.316 29.460 -0.005 0.000 1.426 89 W HN 0.706 nan 8.180 nan 0.000 0.529 90 E N 1.885 122.254 120.200 0.281 0.000 2.256 90 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 90 E C -1.042 175.639 176.600 0.135 0.000 0.892 90 E CA -1.075 55.414 56.400 0.148 0.000 0.775 90 E CB 3.344 33.046 29.700 0.003 0.000 1.207 90 E HN 0.384 nan 8.360 nan 0.000 0.420 91 R N 1.071 121.623 120.500 0.087 0.000 2.668 91 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 91 R C -1.581 174.618 176.300 -0.168 0.000 1.019 91 R CA -0.512 55.533 56.100 -0.093 0.000 0.894 91 R CB 2.149 32.342 30.300 -0.177 0.000 1.228 91 R HN 0.486 nan 8.270 nan 0.000 0.460 92 S N 3.198 118.768 115.700 -0.218 0.000 2.519 92 S HA 0.561 5.031 4.470 -0.000 0.000 0.309 92 S C -0.909 173.507 174.600 -0.306 0.000 1.100 92 S CA -0.671 57.401 58.200 -0.212 0.000 1.059 92 S CB 0.889 64.005 63.200 -0.139 0.000 1.008 92 S HN 0.543 nan 8.310 nan 0.000 0.478 93 M N 4.664 124.068 119.600 -0.327 0.000 1.999 93 M HA 0.322 4.802 4.480 -0.000 0.000 0.299 93 M C -0.377 175.779 176.300 -0.240 0.000 0.900 93 M CA -0.123 54.922 55.300 -0.425 0.000 0.904 93 M CB 1.078 33.331 32.600 -0.578 0.000 1.477 93 M HN 0.546 nan 8.290 nan 0.000 0.403 94 N N 2.183 120.762 118.700 -0.202 0.000 2.439 94 N HA 0.320 5.060 4.740 -0.000 0.000 0.249 94 N C -1.608 173.794 175.510 -0.180 0.000 1.003 94 N CA -0.378 52.599 53.050 -0.122 0.000 0.942 94 N CB 0.908 39.352 38.487 -0.073 0.000 1.115 94 N HN 0.427 nan 8.380 nan 0.000 0.505 95 Y N 1.261 121.552 120.300 -0.014 0.000 2.310 95 Y HA 0.064 4.614 4.550 -0.000 0.000 0.326 95 Y C 1.695 177.584 175.900 -0.018 0.000 1.151 95 Y CA -0.521 57.550 58.100 -0.048 0.000 1.195 95 Y CB 1.059 39.542 38.460 0.038 0.000 1.210 95 Y HN 0.590 nan 8.280 nan 0.000 0.483 96 E N -0.029 120.235 120.200 0.107 0.000 2.396 96 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 96 E C -0.077 176.636 176.600 0.189 0.000 1.023 96 E CA 1.536 58.016 56.400 0.133 0.000 0.857 96 E CB -0.201 29.577 29.700 0.130 0.000 0.775 96 E HN 0.760 nan 8.360 nan 0.000 0.525 97 D N -0.869 119.700 120.400 0.282 0.000 2.463 97 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 97 D C 1.184 177.546 176.300 0.103 0.000 1.174 97 D CA 0.115 54.239 54.000 0.207 0.000 0.829 97 D CB 0.522 41.478 40.800 0.260 0.000 0.993 97 D HN 0.268 nan 8.370 nan 0.000 0.497 98 G N -0.643 108.196 108.800 0.064 0.000 2.217 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 98 G C 0.710 175.523 174.900 -0.146 0.000 0.990 98 G CA -0.151 44.935 45.100 -0.024 0.000 0.627 98 G HN 0.795 nan 8.290 nan 0.000 0.522 99 G N 0.011 108.671 108.800 -0.233 0.000 2.398 99 G HA2 0.536 4.496 3.960 -0.000 0.000 0.246 99 G HA3 0.536 4.496 3.960 -0.000 0.000 0.246 99 G C -0.168 174.457 174.900 -0.459 0.000 1.289 99 G CA 0.102 44.672 45.100 -0.883 0.000 0.869 99 G HN 0.769 nan 8.290 nan 0.000 0.543 100 I N 0.432 120.711 120.570 -0.485 0.000 2.686 100 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 100 I C -0.685 175.398 176.117 -0.057 0.000 1.114 100 I CA -0.682 60.548 61.300 -0.116 0.000 1.038 100 I CB 2.566 40.496 38.000 -0.116 0.000 1.238 100 I HN 0.358 nan 8.210 nan 0.000 0.420 101 C N 5.942 125.253 119.300 0.019 0.000 2.626 101 C HA 0.676 5.136 4.460 -0.000 0.000 0.310 101 C C -0.582 174.241 174.990 -0.278 0.000 1.191 101 C CA -0.487 58.450 59.018 -0.135 0.000 1.517 101 C CB 1.665 29.389 27.740 -0.027 0.000 2.102 101 C HN 0.407 nan 8.230 nan 0.000 0.479 102 I N 2.542 122.877 120.570 -0.391 0.000 2.608 102 I HA 0.834 5.004 4.170 -0.000 0.000 0.295 102 I C 0.163 176.034 176.117 -0.410 0.000 1.049 102 I CA -0.377 60.733 61.300 -0.317 0.000 1.063 102 I CB 1.390 39.258 38.000 -0.219 0.000 1.248 102 I HN 0.859 nan 8.210 nan 0.000 0.424 103 A N 3.348 126.021 122.820 -0.245 0.000 2.604 103 A HA 0.859 5.179 4.320 -0.000 0.000 0.295 103 A C -0.617 176.914 177.584 -0.087 0.000 1.067 103 A CA -0.457 51.480 52.037 -0.167 0.000 0.683 103 A CB 1.928 20.884 19.000 -0.074 0.000 1.281 103 A HN 0.764 nan 8.150 nan 0.000 0.407 104 T N -0.671 113.738 114.554 -0.241 0.000 2.906 104 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 104 T C -1.129 173.116 174.700 -0.757 0.000 1.061 104 T CA -0.780 61.059 62.100 -0.435 0.000 1.000 104 T CB 1.942 70.650 68.868 -0.266 0.000 1.103 104 T HN 0.862 nan 8.240 nan 0.000 0.486 105 N N 1.204 119.223 118.700 -1.136 0.000 2.500 105 N HA 0.293 5.033 4.740 -0.000 0.000 0.291 105 N C -2.228 172.839 175.510 -0.738 0.000 1.092 105 N CA -0.386 52.029 53.050 -1.059 0.000 0.890 105 N CB 2.214 39.685 38.487 -1.693 0.000 1.466 105 N HN 0.809 nan 8.380 nan 0.000 0.507 106 D N 3.849 124.012 120.400 -0.395 0.000 2.359 106 D HA 0.376 5.016 4.640 -0.000 0.000 0.230 106 D C -0.341 175.866 176.300 -0.155 0.000 1.118 106 D CA -0.192 53.659 54.000 -0.249 0.000 0.844 106 D CB 0.517 41.234 40.800 -0.139 0.000 1.059 106 D HN 0.503 nan 8.370 nan 0.000 0.493 107 I N 3.135 123.597 120.570 -0.179 0.000 2.377 107 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 107 I C 0.629 176.866 176.117 0.199 0.000 0.987 107 I CA -0.458 60.863 61.300 0.036 0.000 1.185 107 I CB 1.875 39.840 38.000 -0.059 0.000 1.341 107 I HN 0.344 nan 8.210 nan 0.000 0.455 108 T N 3.520 118.288 114.554 0.356 0.000 2.887 108 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 108 T C -0.953 174.082 174.700 0.558 0.000 1.087 108 T CA -0.852 61.481 62.100 0.388 0.000 1.009 108 T CB 2.134 71.130 68.868 0.213 0.000 1.203 108 T HN 0.292 nan 8.240 nan 0.000 0.518 109 L N 1.289 122.799 121.223 0.478 0.000 2.341 109 L HA 0.751 5.091 4.340 -0.000 0.000 0.278 109 L C -1.503 175.452 176.870 0.140 0.000 1.005 109 L CA -0.253 54.777 54.840 0.316 0.000 0.818 109 L CB 1.717 43.983 42.059 0.345 0.000 1.259 109 L HN 0.869 nan 8.230 nan 0.000 0.418 110 D N 4.019 124.447 120.400 0.046 0.000 2.420 110 D HA 0.582 5.222 4.640 -0.000 0.000 0.255 110 D C 0.599 176.882 176.300 -0.027 0.000 1.185 110 D CA 0.870 54.884 54.000 0.024 0.000 0.904 110 D CB 1.027 41.848 40.800 0.036 0.000 1.102 110 D HN 0.895 nan 8.370 nan 0.000 0.534 111 G N 4.520 113.304 108.800 -0.026 0.000 2.574 111 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.301 111 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.301 111 G C 0.423 175.264 174.900 -0.099 0.000 1.166 111 G CA 0.547 45.621 45.100 -0.043 0.000 0.971 111 G HN 0.628 nan 8.290 nan 0.000 0.542 112 D N 0.201 120.538 120.400 -0.106 0.000 2.525 112 D HA 0.406 5.046 4.640 -0.000 0.000 0.229 112 D C 0.097 176.273 176.300 -0.208 0.000 1.202 112 D CA 0.312 54.216 54.000 -0.160 0.000 0.828 112 D CB -0.224 40.526 40.800 -0.084 0.000 1.008 112 D HN 0.629 nan 8.370 nan 0.000 0.493 113 C N 0.756 119.929 119.300 -0.211 0.000 2.397 113 C HA 0.561 5.021 4.460 -0.000 0.000 0.325 113 C C -0.710 174.205 174.990 -0.126 0.000 1.201 113 C CA -0.901 58.026 59.018 -0.152 0.000 1.377 113 C CB -0.430 27.280 27.740 -0.050 0.000 2.038 113 C HN 0.256 nan 8.230 nan 0.000 0.457 114 F N 6.103 126.082 119.950 0.049 0.000 2.412 114 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 114 F C 0.661 176.469 175.800 0.012 0.000 1.102 114 F CA -0.462 57.603 58.000 0.108 0.000 1.196 114 F CB 0.733 39.881 39.000 0.246 0.000 1.144 114 F HN 0.261 nan 8.300 nan 0.000 0.541 115 I N 4.758 125.527 120.570 0.331 0.000 2.355 115 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 115 I C -0.776 175.553 176.117 0.354 0.000 0.999 115 I CA -1.047 60.373 61.300 0.200 0.000 1.163 115 I CB 0.702 38.798 38.000 0.159 0.000 1.316 115 I HN 0.358 nan 8.210 nan 0.000 0.454 116 Y N 4.000 124.382 120.300 0.137 0.000 2.326 116 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 116 Y C 0.835 176.757 175.900 0.037 0.000 1.023 116 Y CA -1.393 56.755 58.100 0.079 0.000 1.143 116 Y CB 0.919 39.450 38.460 0.119 0.000 1.183 116 Y HN 0.506 nan 8.280 nan 0.000 0.485 117 E N 4.707 124.977 120.200 0.117 0.000 2.376 117 E HA 0.389 4.739 4.350 -0.000 0.000 0.236 117 E C -1.211 175.357 176.600 -0.053 0.000 0.962 117 E CA -0.181 56.241 56.400 0.036 0.000 0.768 117 E CB 0.206 29.907 29.700 0.002 0.000 1.236 117 E HN 0.628 nan 8.360 nan 0.000 0.431 118 I N 3.056 123.623 120.570 -0.004 0.000 2.385 118 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 118 I C 0.107 176.201 176.117 -0.039 0.000 0.988 118 I CA -0.677 60.585 61.300 -0.063 0.000 1.265 118 I CB 1.193 39.211 38.000 0.029 0.000 1.388 118 I HN 0.274 nan 8.210 nan 0.000 0.480 119 R N 6.135 126.585 120.500 -0.083 0.000 2.562 119 R HA 0.587 4.927 4.340 -0.000 0.000 0.298 119 R C -1.944 174.358 176.300 0.004 0.000 0.961 119 R CA -0.550 55.517 56.100 -0.056 0.000 0.881 119 R CB 1.149 31.391 30.300 -0.096 0.000 1.159 119 R HN 0.479 nan 8.270 nan 0.000 0.450 120 F N 2.344 122.210 119.950 -0.141 0.000 2.574 120 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 120 F C -1.516 174.231 175.800 -0.087 0.000 1.130 120 F CA -0.426 57.516 58.000 -0.096 0.000 0.936 120 F CB 2.089 41.060 39.000 -0.048 0.000 1.219 120 F HN 0.670 nan 8.300 nan 0.000 0.445 121 D N 3.006 123.141 120.400 -0.441 0.000 2.947 121 D HA 0.649 5.289 4.640 -0.000 0.000 0.224 121 D C -0.888 175.245 176.300 -0.279 0.000 1.230 121 D CA -0.507 53.379 54.000 -0.190 0.000 0.871 121 D CB 2.275 42.992 40.800 -0.138 0.000 1.671 121 D HN 0.788 nan 8.370 nan 0.000 0.507 122 G N -0.038 108.754 108.800 -0.015 0.000 2.659 122 G HA2 0.706 4.666 3.960 -0.000 0.000 0.296 122 G HA3 0.706 4.666 3.960 -0.000 0.000 0.296 122 G C -1.032 173.928 174.900 0.100 0.000 1.369 122 G CA -0.834 44.317 45.100 0.084 0.000 0.937 122 G HN 0.636 nan 8.290 nan 0.000 0.485 123 V N -1.662 118.244 119.914 -0.013 0.000 3.206 123 V HA 0.701 4.821 4.120 -0.000 0.000 0.305 123 V C 0.148 176.123 176.094 -0.199 0.000 1.257 123 V CA -1.099 61.177 62.300 -0.040 0.000 1.057 123 V CB 1.763 33.554 31.823 -0.054 0.000 1.075 123 V HN 0.882 nan 8.190 nan 0.000 0.443 124 N N -0.662 117.978 118.700 -0.100 0.000 2.747 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 124 N C -0.742 174.665 175.510 -0.171 0.000 1.107 124 N CA 1.080 54.058 53.050 -0.120 0.000 0.707 124 N CB -1.275 37.129 38.487 -0.138 0.000 1.054 124 N HN 0.738 nan 8.380 nan 0.000 0.555 125 F N 1.428 121.378 119.950 -0.001 0.000 2.445 125 F HA 0.284 4.811 4.527 -0.000 0.000 0.359 125 F C -1.368 174.429 175.800 -0.004 0.000 1.101 125 F CA -1.754 56.239 58.000 -0.012 0.000 1.177 125 F CB 0.446 39.417 39.000 -0.048 0.000 1.110 125 F HN -0.129 nan 8.300 nan 0.000 0.522 126 P HA 0.047 nan 4.420 nan 0.000 0.266 126 P C 0.135 177.485 177.300 0.084 0.000 1.195 126 P CA 0.077 63.228 63.100 0.085 0.000 0.768 126 P CB 0.876 32.609 31.700 0.055 0.000 0.838 127 A N 3.331 126.188 122.820 0.062 0.000 2.024 127 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 127 A C 1.266 178.860 177.584 0.017 0.000 1.164 127 A CA 1.472 53.537 52.037 0.046 0.000 0.643 127 A CB -0.728 18.297 19.000 0.041 0.000 0.806 127 A HN 0.544 nan 8.150 nan 0.000 0.451 128 N N 0.134 118.840 118.700 0.009 0.000 2.321 128 N HA 0.188 4.928 4.740 -0.000 0.000 0.242 128 N C 0.373 175.863 175.510 -0.034 0.000 1.141 128 N CA 0.586 53.628 53.050 -0.013 0.000 0.864 128 N CB 0.598 39.080 38.487 -0.009 0.000 1.100 128 N HN 0.393 nan 8.380 nan 0.000 0.510 129 G N 0.639 109.417 108.800 -0.036 0.000 2.488 129 G HA2 0.335 4.295 3.960 -0.000 0.000 0.318 129 G HA3 0.335 4.295 3.960 -0.000 0.000 0.318 129 G C -1.653 173.147 174.900 -0.167 0.000 1.188 129 G CA -1.230 43.816 45.100 -0.089 0.000 0.944 129 G HN -0.136 nan 8.290 nan 0.000 0.495 130 P HA -0.127 nan 4.420 nan 0.000 0.217 130 P C 1.916 179.043 177.300 -0.289 0.000 1.148 130 P CA 0.597 63.490 63.100 -0.345 0.000 0.828 130 P CB 0.210 31.539 31.700 -0.618 0.000 0.783 131 V N -1.363 118.372 119.914 -0.298 0.000 2.283 131 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 131 V C 2.260 178.211 176.094 -0.239 0.000 1.039 131 V CA 1.682 63.782 62.300 -0.334 0.000 1.016 131 V CB -1.004 30.413 31.823 -0.676 0.000 0.650 131 V HN 0.060 nan 8.190 nan 0.000 0.449 132 M N -0.321 119.185 119.600 -0.158 0.000 2.229 132 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 132 M C 1.933 178.186 176.300 -0.077 0.000 1.063 132 M CA 1.318 56.574 55.300 -0.074 0.000 1.114 132 M CB -1.193 31.404 32.600 -0.006 0.000 1.387 132 M HN 0.402 nan 8.290 nan 0.000 0.420 133 Q N 0.469 120.214 119.800 -0.093 0.000 2.322 133 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 133 Q C -0.350 175.588 176.000 -0.103 0.000 0.923 133 Q CA -0.184 55.568 55.803 -0.085 0.000 0.949 133 Q CB 0.031 28.723 28.738 -0.076 0.000 1.039 133 Q HN 0.401 nan 8.270 nan 0.000 0.496 134 K N 0.784 121.104 120.400 -0.134 0.000 3.490 134 K HA -0.235 4.085 4.320 -0.000 0.000 0.273 134 K C 0.032 176.557 176.600 -0.126 0.000 0.916 134 K CA 0.438 56.633 56.287 -0.153 0.000 0.718 134 K CB -0.855 31.552 32.500 -0.156 0.000 1.477 134 K HN 0.297 nan 8.250 nan 0.000 0.452 135 R N 0.488 120.907 120.500 -0.135 0.000 2.466 135 R HA 0.005 4.345 4.340 -0.000 0.000 0.279 135 R C 0.518 176.748 176.300 -0.118 0.000 0.976 135 R CA 0.381 56.413 56.100 -0.113 0.000 1.081 135 R CB 0.542 30.773 30.300 -0.115 0.000 1.215 135 R HN 0.411 nan 8.270 nan 0.000 0.546 136 T N -3.084 111.389 114.554 -0.135 0.000 2.845 136 T HA 0.255 4.605 4.350 -0.000 0.000 0.288 136 T C 1.170 175.810 174.700 -0.100 0.000 0.980 136 T CA -0.755 61.263 62.100 -0.135 0.000 1.071 136 T CB 2.128 70.885 68.868 -0.185 0.000 0.941 136 T HN -0.214 nan 8.240 nan 0.000 0.487 137 V N 2.337 122.201 119.914 -0.084 0.000 2.672 137 V HA 0.301 4.421 4.120 -0.000 0.000 0.242 137 V C 0.764 176.849 176.094 -0.016 0.000 1.059 137 V CA 1.326 63.606 62.300 -0.033 0.000 1.081 137 V CB -0.862 30.944 31.823 -0.029 0.000 0.752 137 V HN 1.167 nan 8.190 nan 0.000 0.472 138 K N -2.116 118.248 120.400 -0.059 0.000 2.999 138 K HA 0.102 4.422 4.320 -0.000 0.000 0.295 138 K C -2.141 174.444 176.600 -0.025 0.000 1.082 138 K CA -0.846 55.429 56.287 -0.020 0.000 0.816 138 K CB 0.164 32.717 32.500 0.088 0.000 1.492 138 K HN -0.006 nan 8.250 nan 0.000 0.362 139 W N 1.897 123.279 121.300 0.138 0.000 2.316 139 W HA 0.268 4.928 4.660 -0.000 0.000 0.311 139 W C 0.486 177.069 176.519 0.107 0.000 1.217 139 W CA -0.391 57.029 57.345 0.125 0.000 1.199 139 W CB 1.142 30.671 29.460 0.114 0.000 1.202 139 W HN 0.322 nan 8.180 nan 0.000 0.528 140 E N 3.171 123.615 120.200 0.407 0.000 2.392 140 E HA 0.175 4.525 4.350 -0.000 0.000 0.256 140 E C -1.919 174.793 176.600 0.186 0.000 1.145 140 E CA -1.458 55.098 56.400 0.260 0.000 0.929 140 E CB -0.151 29.688 29.700 0.231 0.000 0.998 140 E HN 0.066 nan 8.360 nan 0.000 0.442 141 P HA 0.046 nan 4.420 nan 0.000 0.272 141 P C -0.656 176.670 177.300 0.043 0.000 1.240 141 P CA 0.060 63.210 63.100 0.084 0.000 0.791 141 P CB 0.665 32.400 31.700 0.059 0.000 0.978 142 S N -1.118 114.601 115.700 0.033 0.000 2.656 142 S HA 0.717 5.187 4.470 -0.000 0.000 0.273 142 S C -1.252 173.380 174.600 0.053 0.000 1.168 142 S CA -0.644 57.557 58.200 0.002 0.000 0.817 142 S CB 1.236 64.377 63.200 -0.097 0.000 1.146 142 S HN 0.247 nan 8.310 nan 0.000 0.475 143 T N 1.266 115.849 114.554 0.048 0.000 2.890 143 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 143 T C -1.160 173.619 174.700 0.133 0.000 0.993 143 T CA -0.451 61.715 62.100 0.111 0.000 0.979 143 T CB 1.339 70.259 68.868 0.088 0.000 0.967 143 T HN 0.686 nan 8.240 nan 0.000 0.441 144 E N 2.480 122.787 120.200 0.178 0.000 2.227 144 E HA 0.347 4.697 4.350 -0.000 0.000 0.282 144 E C -0.813 175.829 176.600 0.070 0.000 1.015 144 E CA -0.839 55.637 56.400 0.126 0.000 0.823 144 E CB 0.590 30.409 29.700 0.198 0.000 1.081 144 E HN 0.212 nan 8.360 nan 0.000 0.396 145 K N 3.540 123.947 120.400 0.011 0.000 2.240 145 K HA 0.345 4.665 4.320 -0.000 0.000 0.271 145 K C -1.099 175.316 176.600 -0.309 0.000 1.018 145 K CA -0.372 55.776 56.287 -0.232 0.000 0.874 145 K CB 0.888 33.341 32.500 -0.078 0.000 1.098 145 K HN 0.303 nan 8.250 nan 0.000 0.458 146 L N 4.753 125.575 121.223 -0.668 0.000 2.329 146 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 146 L C -0.740 175.786 176.870 -0.573 0.000 1.014 146 L CA -0.783 53.744 54.840 -0.522 0.000 0.814 146 L CB 0.588 42.278 42.059 -0.615 0.000 1.257 146 L HN 0.566 nan 8.230 nan 0.000 0.424 147 Y N 0.338 120.365 120.300 -0.454 0.000 2.655 147 Y HA 0.833 5.383 4.550 -0.000 0.000 0.336 147 Y C -0.950 174.859 175.900 -0.152 0.000 1.154 147 Y CA -1.785 56.144 58.100 -0.285 0.000 1.055 147 Y CB 0.717 39.107 38.460 -0.117 0.000 1.295 147 Y HN 0.157 nan 8.280 nan 0.000 0.465 148 V N 2.279 122.166 119.914 -0.045 0.000 2.567 148 V HA 0.741 4.861 4.120 -0.000 0.000 0.289 148 V C -0.484 175.576 176.094 -0.057 0.000 1.049 148 V CA -0.424 61.802 62.300 -0.123 0.000 0.969 148 V CB 1.272 33.063 31.823 -0.052 0.000 0.995 148 V HN 0.767 nan 8.190 nan 0.000 0.471 149 R N 2.621 123.052 120.500 -0.115 0.000 2.515 149 R HA 0.381 4.721 4.340 -0.000 0.000 0.278 149 R C -0.843 175.430 176.300 -0.045 0.000 1.107 149 R CA -0.368 55.706 56.100 -0.044 0.000 0.945 149 R CB 0.804 31.070 30.300 -0.057 0.000 1.219 149 R HN 0.707 nan 8.270 nan 0.000 0.434 150 D N 3.674 124.067 120.400 -0.012 0.000 2.701 150 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 150 D C 0.624 176.918 176.300 -0.010 0.000 1.155 150 D CA 2.249 56.243 54.000 -0.009 0.000 0.649 150 D CB -0.996 39.798 40.800 -0.010 0.000 1.050 150 D HN 1.098 nan 8.370 nan 0.000 0.425 151 G N -2.210 106.584 108.800 -0.010 0.000 2.168 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.263 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.263 151 G C 0.477 175.380 174.900 0.006 0.000 0.977 151 G CA 1.217 46.318 45.100 0.002 0.000 0.659 151 G HN 1.286 nan 8.290 nan 0.000 0.533 152 V N -3.487 116.401 119.914 -0.043 0.000 3.156 152 V HA 0.930 5.049 4.120 -0.000 0.000 0.311 152 V C 0.045 175.988 176.094 -0.252 0.000 1.208 152 V CA -1.523 60.729 62.300 -0.080 0.000 1.063 152 V CB 1.952 33.764 31.823 -0.018 0.000 1.098 152 V HN 0.688 nan 8.190 nan 0.000 0.452 153 L N 1.667 122.642 121.223 -0.413 0.000 2.343 153 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 153 L C -0.212 176.506 176.870 -0.253 0.000 1.056 153 L CA -0.048 54.510 54.840 -0.471 0.000 0.804 153 L CB 1.162 42.705 42.059 -0.860 0.000 1.203 153 L HN 0.772 nan 8.230 nan 0.000 0.440 154 K N 2.502 122.644 120.400 -0.429 0.000 2.318 154 K HA 0.795 5.115 4.320 -0.000 0.000 0.249 154 K C -0.741 175.709 176.600 -0.249 0.000 0.942 154 K CA -0.640 55.346 56.287 -0.503 0.000 0.808 154 K CB 2.032 33.815 32.500 -1.194 0.000 1.189 154 K HN 0.774 nan 8.250 nan 0.000 0.428 155 G N 2.047 110.803 108.800 -0.074 0.000 2.737 155 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 155 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 155 G C -1.294 173.632 174.900 0.043 0.000 1.482 155 G CA -0.451 44.701 45.100 0.086 0.000 1.017 155 G HN 0.330 nan 8.290 nan 0.000 0.529 156 D N 0.499 120.960 120.400 0.101 0.000 2.481 156 D HA 0.651 5.291 4.640 -0.000 0.000 0.244 156 D C -0.805 175.515 176.300 0.034 0.000 1.057 156 D CA -0.445 53.605 54.000 0.083 0.000 0.848 156 D CB 2.883 43.759 40.800 0.126 0.000 1.388 156 D HN 0.384 nan 8.370 nan 0.000 0.475 157 V N 1.719 121.622 119.914 -0.018 0.000 2.924 157 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 157 V C -1.633 174.333 176.094 -0.213 0.000 1.227 157 V CA -0.789 61.440 62.300 -0.118 0.000 0.954 157 V CB 2.227 33.923 31.823 -0.210 0.000 1.055 157 V HN 0.404 nan 8.190 nan 0.000 0.429 158 N N 6.957 125.557 118.700 -0.165 0.000 2.401 158 N HA 0.406 5.146 4.740 -0.000 0.000 0.255 158 N C -0.363 174.994 175.510 -0.254 0.000 1.110 158 N CA -0.149 52.803 53.050 -0.164 0.000 0.949 158 N CB 1.000 39.437 38.487 -0.083 0.000 1.110 158 N HN 0.580 nan 8.380 nan 0.000 0.490 159 M N 1.010 120.390 119.600 -0.368 0.000 2.649 159 M HA 0.708 5.188 4.480 -0.000 0.000 0.294 159 M C 0.006 176.318 176.300 0.020 0.000 1.206 159 M CA -0.997 54.082 55.300 -0.367 0.000 0.928 159 M CB 1.368 33.369 32.600 -0.998 0.000 1.571 159 M HN 0.449 nan 8.290 nan 0.000 0.501 160 A N 1.532 124.538 122.820 0.310 0.000 2.555 160 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 160 A C -1.852 176.017 177.584 0.474 0.000 1.060 160 A CA -0.664 51.589 52.037 0.359 0.000 0.710 160 A CB 1.272 20.396 19.000 0.208 0.000 1.282 160 A HN 0.730 nan 8.150 nan 0.000 0.399 161 L N 2.987 124.387 121.223 0.294 0.000 2.319 161 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 161 L C -0.048 176.859 176.870 0.061 0.000 1.005 161 L CA -0.674 54.197 54.840 0.053 0.000 0.828 161 L CB 1.587 43.536 42.059 -0.183 0.000 1.227 161 L HN 0.785 nan 8.230 nan 0.000 0.415 162 L N 1.994 123.152 121.223 -0.107 0.000 2.397 162 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 162 L C -0.695 176.057 176.870 -0.196 0.000 1.148 162 L CA -0.397 54.176 54.840 -0.444 0.000 0.825 162 L CB 0.626 42.351 42.059 -0.557 0.000 1.117 162 L HN 0.456 nan 8.230 nan 0.000 0.456 163 L N 1.334 122.457 121.223 -0.167 0.000 2.335 163 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 163 L C 0.380 177.193 176.870 -0.094 0.000 1.016 163 L CA -0.919 53.855 54.840 -0.109 0.000 0.805 163 L CB 1.242 43.246 42.059 -0.092 0.000 1.311 163 L HN 0.668 nan 8.230 nan 0.000 0.456 164 E N 0.277 120.434 120.200 -0.072 0.000 2.437 164 E HA 0.157 4.507 4.350 -0.000 0.000 0.263 164 E C 0.751 177.323 176.600 -0.046 0.000 1.030 164 E CA 0.997 57.367 56.400 -0.051 0.000 0.934 164 E CB 0.271 29.947 29.700 -0.041 0.000 0.943 164 E HN 0.832 nan 8.360 nan 0.000 0.444 165 G N 1.654 110.434 108.800 -0.034 0.000 2.155 165 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 165 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 165 G C 0.699 175.584 174.900 -0.026 0.000 0.983 165 G CA 0.226 45.312 45.100 -0.024 0.000 0.676 165 G HN 1.234 nan 8.290 nan 0.000 0.528 166 G N -0.926 107.846 108.800 -0.047 0.000 2.512 166 G HA2 0.461 4.421 3.960 -0.000 0.000 0.240 166 G HA3 0.461 4.421 3.960 -0.000 0.000 0.240 166 G C 1.488 176.342 174.900 -0.076 0.000 1.246 166 G CA 1.487 46.552 45.100 -0.057 0.000 0.919 166 G HN 2.701 nan 8.290 nan 0.000 0.577 167 G N -1.437 107.358 108.800 -0.009 0.000 3.222 167 G HA2 0.241 4.201 3.960 -0.000 0.000 0.685 167 G HA3 0.241 4.201 3.960 -0.000 0.000 0.685 167 G C -0.261 174.629 174.900 -0.017 0.000 1.498 167 G CA 1.150 46.281 45.100 0.052 0.000 1.195 167 G HN 1.769 nan 8.290 nan 0.000 0.602 168 H N -0.479 118.645 119.070 0.091 0.000 2.676 168 H HA 0.695 5.251 4.556 -0.000 0.000 0.352 168 H C -0.566 174.889 175.328 0.212 0.000 1.193 168 H CA -0.404 55.722 56.048 0.129 0.000 1.243 168 H CB 1.658 31.485 29.762 0.110 0.000 1.751 168 H HN 0.709 nan 8.280 nan 0.000 0.567 169 Y N 1.344 121.766 120.300 0.204 0.000 2.327 169 Y HA 0.374 4.924 4.550 -0.000 0.000 0.325 169 Y C -1.050 175.003 175.900 0.255 0.000 0.999 169 Y CA -1.054 57.158 58.100 0.186 0.000 1.195 169 Y CB 0.605 39.142 38.460 0.129 0.000 1.132 169 Y HN 0.482 nan 8.280 nan 0.000 0.455 170 R N 4.147 124.675 120.500 0.047 0.000 2.459 170 R HA 0.564 4.904 4.340 -0.000 0.000 0.281 170 R C -1.051 175.157 176.300 -0.155 0.000 1.050 170 R CA -0.360 55.731 56.100 -0.015 0.000 1.055 170 R CB 1.339 31.654 30.300 0.025 0.000 1.045 170 R HN 0.779 nan 8.270 nan 0.000 0.495 171 C N 2.246 121.478 119.300 -0.114 0.000 2.686 171 C HA 0.370 4.830 4.460 -0.000 0.000 0.318 171 C C -1.448 173.478 174.990 -0.108 0.000 1.160 171 C CA -0.708 58.162 59.018 -0.245 0.000 1.396 171 C CB 1.451 28.879 27.740 -0.519 0.000 1.924 171 C HN 0.711 nan 8.230 nan 0.000 0.471 172 D N 4.236 124.601 120.400 -0.058 0.000 2.233 172 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 172 D C -0.665 175.745 176.300 0.182 0.000 1.074 172 D CA 0.084 54.092 54.000 0.014 0.000 0.838 172 D CB 0.903 41.693 40.800 -0.018 0.000 1.124 172 D HN 0.343 nan 8.370 nan 0.000 0.475 173 F N 1.400 121.227 119.950 -0.205 0.000 2.421 173 F HA 0.385 4.912 4.527 -0.000 0.000 0.337 173 F C 0.823 176.528 175.800 -0.159 0.000 1.105 173 F CA -0.787 57.083 58.000 -0.217 0.000 1.049 173 F CB 1.215 40.050 39.000 -0.273 0.000 1.139 173 F HN -0.087 nan 8.300 nan 0.000 0.479 174 K N 2.280 122.665 120.400 -0.025 0.000 2.616 174 K HA 0.442 4.762 4.320 -0.000 0.000 0.241 174 K C -0.979 175.533 176.600 -0.146 0.000 0.961 174 K CA -0.417 55.837 56.287 -0.055 0.000 0.942 174 K CB 1.786 34.258 32.500 -0.046 0.000 1.153 174 K HN 0.556 nan 8.250 nan 0.000 0.452 175 T N 1.190 115.622 114.554 -0.203 0.000 2.855 175 T HA 0.389 4.739 4.350 -0.000 0.000 0.281 175 T C -0.318 174.109 174.700 -0.455 0.000 1.007 175 T CA -0.493 61.378 62.100 -0.382 0.000 1.009 175 T CB 1.675 70.170 68.868 -0.622 0.000 0.983 175 T HN 0.264 nan 8.240 nan 0.000 0.455 176 T N 2.928 117.235 114.554 -0.412 0.000 2.812 176 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 176 T C -1.221 173.337 174.700 -0.238 0.000 0.990 176 T CA -0.498 61.428 62.100 -0.290 0.000 0.960 176 T CB 0.364 69.158 68.868 -0.123 0.000 0.948 176 T HN 0.396 nan 8.240 nan 0.000 0.438 177 Y N 1.858 122.232 120.300 0.123 0.000 2.387 177 Y HA 0.598 5.147 4.550 -0.000 0.000 0.336 177 Y C 0.625 176.698 175.900 0.289 0.000 1.067 177 Y CA -1.039 57.261 58.100 0.335 0.000 1.114 177 Y CB 1.479 40.148 38.460 0.348 0.000 1.208 177 Y HN 0.342 nan 8.280 nan 0.000 0.458 178 K N 2.158 122.916 120.400 0.596 0.000 2.687 178 K HA 0.657 4.977 4.320 -0.000 0.000 0.249 178 K C -1.028 175.804 176.600 0.387 0.000 0.994 178 K CA -0.698 55.839 56.287 0.416 0.000 0.913 178 K CB 1.958 34.589 32.500 0.219 0.000 1.202 178 K HN 0.752 nan 8.250 nan 0.000 0.460 179 A N 2.260 125.229 122.820 0.248 0.000 2.407 179 A HA 0.138 4.458 4.320 -0.000 0.000 0.248 179 A C 0.801 178.380 177.584 -0.009 0.000 1.082 179 A CA -0.181 51.853 52.037 -0.006 0.000 0.785 179 A CB 0.309 19.055 19.000 -0.423 0.000 1.020 179 A HN 0.580 nan 8.150 nan 0.000 0.489 180 K N 0.732 121.102 120.400 -0.051 0.000 2.616 180 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 180 K C 0.526 177.090 176.600 -0.060 0.000 1.031 180 K CA 0.798 57.055 56.287 -0.051 0.000 1.004 180 K CB -0.413 32.042 32.500 -0.074 0.000 0.810 180 K HN 0.785 nan 8.250 nan 0.000 0.497 181 K N -1.603 118.746 120.400 -0.085 0.000 2.614 181 K HA 0.123 4.443 4.320 -0.000 0.000 0.293 181 K C -0.987 175.555 176.600 -0.097 0.000 1.045 181 K CA -0.752 55.489 56.287 -0.076 0.000 0.880 181 K CB 0.697 33.151 32.500 -0.076 0.000 1.552 181 K HN -0.210 nan 8.250 nan 0.000 0.404 182 V N 1.583 121.452 119.914 -0.075 0.000 2.488 182 V HA 0.574 4.694 4.120 -0.000 0.000 0.277 182 V C -0.185 175.841 176.094 -0.113 0.000 1.046 182 V CA 0.116 62.370 62.300 -0.075 0.000 0.986 182 V CB 0.320 32.119 31.823 -0.041 0.000 0.989 182 V HN 0.701 nan 8.190 nan 0.000 0.475 183 V N 4.246 124.070 119.914 -0.150 0.000 3.141 183 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 183 V C -0.622 175.400 176.094 -0.119 0.000 1.157 183 V CA -1.104 61.085 62.300 -0.186 0.000 1.041 183 V CB 2.125 33.730 31.823 -0.363 0.000 1.071 183 V HN 0.841 nan 8.190 nan 0.000 0.441 184 Q N 1.874 121.608 119.800 -0.110 0.000 2.313 184 Q HA 0.458 4.797 4.340 -0.000 0.000 0.266 184 Q C -0.636 175.346 176.000 -0.030 0.000 0.989 184 Q CA -0.002 55.764 55.803 -0.062 0.000 0.890 184 Q CB 1.094 29.792 28.738 -0.067 0.000 1.200 184 Q HN 0.678 nan 8.270 nan 0.000 0.396 185 L N 5.067 126.297 121.223 0.011 0.000 2.371 185 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 185 L C -1.714 175.153 176.870 -0.005 0.000 1.124 185 L CA -1.694 53.170 54.840 0.040 0.000 0.816 185 L CB 0.454 42.529 42.059 0.027 0.000 1.129 185 L HN 0.444 nan 8.230 nan 0.000 0.448 186 P HA 0.305 nan 4.420 nan 0.000 0.285 186 P C -1.314 176.007 177.300 0.035 0.000 1.280 186 P CA -0.672 62.416 63.100 -0.021 0.000 0.862 186 P CB 1.574 33.244 31.700 -0.049 0.000 1.153 187 D N -0.595 119.845 120.400 0.066 0.000 2.451 187 D HA 0.124 4.764 4.640 -0.000 0.000 0.259 187 D C -0.022 176.385 176.300 0.178 0.000 1.201 187 D CA -0.080 53.985 54.000 0.107 0.000 1.028 187 D CB 0.277 41.133 40.800 0.093 0.000 1.095 187 D HN 0.334 nan 8.370 nan 0.000 0.539 188 Y N 1.184 121.501 120.300 0.028 0.000 2.788 188 Y HA -0.034 4.516 4.550 -0.000 0.000 0.341 188 Y C 0.849 176.702 175.900 -0.079 0.000 1.258 188 Y CA 1.131 59.187 58.100 -0.073 0.000 1.503 188 Y CB 0.174 38.560 38.460 -0.125 0.000 1.325 188 Y HN 0.366 nan 8.280 nan 0.000 0.614 189 H N 1.976 120.636 119.070 -0.683 0.000 2.868 189 H HA 0.301 4.857 4.556 -0.000 0.000 0.278 189 H C -2.166 172.574 175.328 -0.981 0.000 1.454 189 H CA -1.232 54.446 56.048 -0.617 0.000 1.145 189 H CB 0.165 29.797 29.762 -0.217 0.000 1.808 189 H HN 0.504 nan 8.280 nan 0.000 0.500 190 F N -0.206 119.582 119.950 -0.271 0.000 2.577 190 F HA 0.618 5.145 4.527 -0.000 0.000 0.318 190 F C -0.306 175.335 175.800 -0.266 0.000 1.065 190 F CA -1.047 56.716 58.000 -0.396 0.000 0.929 190 F CB 2.495 41.151 39.000 -0.572 0.000 1.237 190 F HN 0.319 nan 8.300 nan 0.000 0.468 191 V N 1.869 121.810 119.914 0.046 0.000 2.447 191 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 191 V C -1.047 174.997 176.094 -0.084 0.000 1.021 191 V CA -0.843 61.426 62.300 -0.052 0.000 0.850 191 V CB 1.600 33.326 31.823 -0.162 0.000 1.005 191 V HN 0.622 nan 8.190 nan 0.000 0.426 192 D N 3.624 123.993 120.400 -0.052 0.000 2.304 192 D HA 0.377 5.017 4.640 -0.000 0.000 0.250 192 D C -0.184 175.946 176.300 -0.283 0.000 1.107 192 D CA 0.114 54.059 54.000 -0.092 0.000 0.885 192 D CB 0.820 41.559 40.800 -0.102 0.000 1.192 192 D HN 0.504 nan 8.370 nan 0.000 0.436 193 H N 1.309 120.343 119.070 -0.060 0.000 2.710 193 H HA 0.591 5.147 4.556 -0.000 0.000 0.361 193 H C -0.266 175.038 175.328 -0.040 0.000 1.175 193 H CA -0.725 55.288 56.048 -0.058 0.000 1.206 193 H CB 2.293 32.020 29.762 -0.059 0.000 1.750 193 H HN 0.235 nan 8.280 nan 0.000 0.553 194 R N 1.809 122.401 120.500 0.153 0.000 3.039 194 R HA 0.296 4.636 4.340 -0.000 0.000 0.264 194 R C -1.930 174.489 176.300 0.198 0.000 1.708 194 R CA -0.192 55.994 56.100 0.143 0.000 1.134 194 R CB 0.390 30.753 30.300 0.106 0.000 1.386 194 R HN 0.603 nan 8.270 nan 0.000 0.477 195 I N 2.534 123.227 120.570 0.205 0.000 2.412 195 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 195 I C -0.917 175.360 176.117 0.266 0.000 0.987 195 I CA -0.333 61.112 61.300 0.241 0.000 1.180 195 I CB 1.283 39.419 38.000 0.226 0.000 1.340 195 I HN 0.677 nan 8.210 nan 0.000 0.455 196 E N 6.985 127.340 120.200 0.259 0.000 2.363 196 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 196 E C -1.313 175.391 176.600 0.173 0.000 0.953 196 E CA -0.663 55.867 56.400 0.216 0.000 0.778 196 E CB 2.619 32.422 29.700 0.172 0.000 1.220 196 E HN 0.488 nan 8.360 nan 0.000 0.431 197 I N 3.730 124.397 120.570 0.162 0.000 2.308 197 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 197 I C 1.256 177.383 176.117 0.017 0.000 1.078 197 I CA -0.252 61.119 61.300 0.118 0.000 1.292 197 I CB 0.432 38.558 38.000 0.209 0.000 1.423 197 I HN 0.301 nan 8.210 nan 0.000 0.493 198 K N 3.646 123.970 120.400 -0.126 0.000 2.217 198 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 198 K C 0.590 177.092 176.600 -0.163 0.000 1.051 198 K CA 0.547 56.719 56.287 -0.191 0.000 0.952 198 K CB 0.018 32.262 32.500 -0.426 0.000 0.736 198 K HN 0.752 nan 8.250 nan 0.000 0.453 199 S N -0.330 115.273 115.700 -0.163 0.000 2.595 199 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 199 S C -1.338 173.128 174.600 -0.222 0.000 1.145 199 S CA -1.019 57.033 58.200 -0.245 0.000 0.825 199 S CB 1.545 64.618 63.200 -0.212 0.000 1.107 199 S HN 0.461 nan 8.310 nan 0.000 0.461 200 H N -1.445 117.457 119.070 -0.280 0.000 3.020 200 H HA 0.610 5.166 4.556 -0.000 0.000 0.303 200 H C -1.320 173.776 175.328 -0.387 0.000 1.332 200 H CA -0.471 55.346 56.048 -0.385 0.000 1.282 200 H CB -0.365 29.014 29.762 -0.638 0.000 1.928 200 H HN 0.706 nan 8.280 nan 0.000 0.519 201 D N 0.496 120.813 120.400 -0.139 0.000 2.414 201 D HA 0.140 4.780 4.640 -0.000 0.000 0.259 201 D C 1.107 177.360 176.300 -0.078 0.000 1.269 201 D CA -0.743 53.184 54.000 -0.121 0.000 1.028 201 D CB 0.814 41.559 40.800 -0.093 0.000 1.093 201 D HN 0.440 nan 8.370 nan 0.000 0.545 202 K N -0.737 119.618 120.400 -0.075 0.000 2.074 202 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 202 K C 0.417 177.001 176.600 -0.028 0.000 1.048 202 K CA 1.507 57.765 56.287 -0.049 0.000 0.926 202 K CB -0.365 32.116 32.500 -0.033 0.000 0.713 202 K HN 0.495 nan 8.250 nan 0.000 0.444 203 D N -1.243 119.148 120.400 -0.014 0.000 2.402 203 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 203 D C -0.402 175.990 176.300 0.153 0.000 1.128 203 D CA -0.271 53.767 54.000 0.064 0.000 0.833 203 D CB 0.044 40.847 40.800 0.005 0.000 0.971 203 D HN 0.092 nan 8.370 nan 0.000 0.503 204 Y N -0.078 120.114 120.300 -0.179 0.000 4.177 204 Y HA -0.313 4.237 4.550 -0.000 0.000 0.227 204 Y C 1.169 176.955 175.900 -0.190 0.000 1.154 204 Y CA 0.188 58.108 58.100 -0.301 0.000 1.887 204 Y CB -2.976 35.209 38.460 -0.459 0.000 1.594 204 Y HN 0.199 nan 8.280 nan 0.000 0.668 205 N N -0.030 118.669 118.700 -0.001 0.000 2.309 205 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 205 N C 0.018 175.525 175.510 -0.005 0.000 1.018 205 N CA 0.977 54.036 53.050 0.015 0.000 0.876 205 N CB -0.043 38.444 38.487 -0.000 0.000 0.972 205 N HN 0.378 nan 8.380 nan 0.000 0.434 206 N N -0.242 118.424 118.700 -0.057 0.000 2.296 206 N HA 0.441 5.181 4.740 -0.000 0.000 0.294 206 N C -1.703 173.731 175.510 -0.128 0.000 1.033 206 N CA -0.377 52.630 53.050 -0.071 0.000 0.839 206 N CB 2.760 41.210 38.487 -0.062 0.000 1.395 206 N HN -0.252 nan 8.380 nan 0.000 0.479 207 V N 1.731 121.563 119.914 -0.137 0.000 2.808 207 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 207 V C -0.937 175.102 176.094 -0.093 0.000 1.099 207 V CA -0.862 61.335 62.300 -0.173 0.000 0.920 207 V CB 2.087 33.669 31.823 -0.402 0.000 1.014 207 V HN 0.685 nan 8.190 nan 0.000 0.425 208 N N 3.307 121.961 118.700 -0.077 0.000 2.511 208 N HA 0.608 5.348 4.740 -0.000 0.000 0.249 208 N C -1.335 174.145 175.510 -0.050 0.000 0.971 208 N CA -0.339 52.677 53.050 -0.057 0.000 0.938 208 N CB 1.356 39.783 38.487 -0.100 0.000 1.131 208 N HN 0.615 nan 8.380 nan 0.000 0.505 209 L N 3.607 124.866 121.223 0.061 0.000 2.329 209 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 209 L C -1.019 176.029 176.870 0.296 0.000 1.014 209 L CA -0.463 54.468 54.840 0.150 0.000 0.814 209 L CB 1.149 43.354 42.059 0.243 0.000 1.257 209 L HN 0.686 nan 8.230 nan 0.000 0.424 210 H N 3.322 122.470 119.070 0.130 0.000 2.622 210 H HA 0.579 5.135 4.556 -0.000 0.000 0.363 210 H C -1.217 174.202 175.328 0.151 0.000 1.151 210 H CA -0.939 55.178 56.048 0.115 0.000 1.184 210 H CB 2.328 32.149 29.762 0.097 0.000 1.643 210 H HN 0.520 nan 8.280 nan 0.000 0.531 211 E N 1.997 122.346 120.200 0.247 0.000 2.321 211 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 211 E C -1.887 174.866 176.600 0.254 0.000 0.902 211 E CA -0.533 56.011 56.400 0.240 0.000 0.758 211 E CB 2.627 32.460 29.700 0.222 0.000 1.213 211 E HN 0.773 nan 8.360 nan 0.000 0.426 212 H N 1.840 120.990 119.070 0.132 0.000 2.637 212 H HA 0.815 5.371 4.556 -0.000 0.000 0.363 212 H C -1.695 173.675 175.328 0.071 0.000 1.131 212 H CA -0.507 55.599 56.048 0.097 0.000 1.183 212 H CB 1.857 31.667 29.762 0.079 0.000 1.637 212 H HN 0.565 nan 8.280 nan 0.000 0.531 213 A N 4.036 126.911 122.820 0.092 0.000 2.589 213 A HA 0.431 4.751 4.320 -0.000 0.000 0.296 213 A C -1.541 175.956 177.584 -0.146 0.000 1.062 213 A CA -0.759 51.164 52.037 -0.191 0.000 0.686 213 A CB 2.105 20.964 19.000 -0.234 0.000 1.282 213 A HN 0.796 nan 8.150 nan 0.000 0.404 214 E N 0.585 120.648 120.200 -0.228 0.000 2.274 214 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 214 E C -0.491 176.030 176.600 -0.132 0.000 0.891 214 E CA -0.711 55.600 56.400 -0.147 0.000 0.784 214 E CB 2.224 31.875 29.700 -0.083 0.000 1.225 214 E HN 0.993 nan 8.360 nan 0.000 0.412 215 A N 3.679 126.323 122.820 -0.294 0.000 2.371 215 A HA 0.498 4.818 4.320 -0.000 0.000 0.257 215 A C -0.244 177.343 177.584 0.006 0.000 1.089 215 A CA -0.098 51.770 52.037 -0.282 0.000 0.794 215 A CB 0.244 18.655 19.000 -0.982 0.000 1.029 215 A HN 0.761 nan 8.150 nan 0.000 0.488 216 H N -1.192 117.897 119.070 0.032 0.000 2.928 216 H HA 0.524 5.080 4.556 -0.000 0.000 0.285 216 H C -0.542 174.933 175.328 0.246 0.000 1.438 216 H CA -0.165 55.937 56.048 0.090 0.000 1.176 216 H CB 0.854 30.648 29.762 0.052 0.000 1.864 216 H HN 0.338 nan 8.280 nan 0.000 0.567 217 S N -1.039 114.799 115.700 0.229 0.000 2.578 217 S HA 0.443 4.913 4.470 -0.000 0.000 0.228 217 S C 0.800 175.625 174.600 0.375 0.000 1.022 217 S CA 0.345 58.712 58.200 0.279 0.000 0.967 217 S CB 0.528 63.847 63.200 0.198 0.000 0.914 217 S HN 1.156 nan 8.310 nan 0.000 0.515 218 G N 1.270 110.277 108.800 0.344 0.000 2.610 218 G HA2 0.141 4.101 3.960 -0.000 0.000 0.304 218 G HA3 0.141 4.101 3.960 -0.000 0.000 0.304 218 G C -0.644 174.320 174.900 0.106 0.000 1.309 218 G CA -0.502 44.682 45.100 0.140 0.000 0.906 218 G HN 1.225 nan 8.290 nan 0.000 0.521 219 L N 0.000 121.244 121.223 0.035 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.855 54.840 0.025 0.000 0.813 219 L CB 0.000 42.087 42.059 0.046 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502