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 1n0e_1_F DATA FIRST_RESID 15 DATA SEQUENCE PTTENLYFQG HMLLGTFNIT LDAKNRISLP AKLRAFFEGS IVINRGFENC DATA SEQUENCE LEVRKPQDFQ KYFEQFNSFP STQKDTRTLK RLIFANANFV DVDTAGRVLI DATA SEQUENCE PNNLINDAKL DKEIVLIGQF DHLEIWDKKL YEDYLANSES LETVAERM 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.315 177.300 0.026 0.000 1.155 15 P CA 0.000 63.119 63.100 0.032 0.000 0.800 15 P CB 0.000 31.719 31.700 0.032 0.000 0.726 16 T N -0.904 113.667 114.554 0.029 0.000 2.903 16 T HA 0.179 4.529 4.350 -0.000 0.000 0.314 16 T C 1.513 176.220 174.700 0.010 0.000 1.078 16 T CA 0.781 62.892 62.100 0.019 0.000 1.114 16 T CB 0.908 69.790 68.868 0.024 0.000 0.987 16 T HN 0.597 nan 8.240 nan 0.000 0.548 17 T N -1.166 113.384 114.554 -0.007 0.000 2.881 17 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 17 T C 1.556 176.227 174.700 -0.049 0.000 1.068 17 T CA 1.436 63.523 62.100 -0.023 0.000 1.131 17 T CB -0.529 68.319 68.868 -0.033 0.000 0.871 17 T HN 0.826 nan 8.240 nan 0.000 0.479 18 E N 1.015 121.183 120.200 -0.053 0.000 2.047 18 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 18 E C 2.100 178.683 176.600 -0.028 0.000 0.987 18 E CA 1.169 57.511 56.400 -0.097 0.000 0.799 18 E CB -0.109 29.582 29.700 -0.016 0.000 0.752 18 E HN 0.482 nan 8.360 nan 0.000 0.449 19 N N 1.196 119.937 118.700 0.070 0.000 2.058 19 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 19 N C 2.092 177.656 175.510 0.091 0.000 1.037 19 N CA 0.798 53.932 53.050 0.140 0.000 0.848 19 N CB -0.602 37.949 38.487 0.107 0.000 1.021 19 N HN 0.230 nan 8.380 nan 0.000 0.422 20 L N 0.281 121.527 121.223 0.037 0.000 2.021 20 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 20 L C 2.366 179.217 176.870 -0.033 0.000 1.074 20 L CA 1.710 56.558 54.840 0.013 0.000 0.760 20 L CB -0.448 41.612 42.059 0.003 0.000 0.889 20 L HN 0.206 nan 8.230 nan 0.000 0.433 21 Y N -0.339 119.804 120.300 -0.263 0.000 2.207 21 Y HA -0.324 4.226 4.550 -0.000 0.000 0.287 21 Y C 2.044 177.603 175.900 -0.567 0.000 1.156 21 Y CA 1.991 59.799 58.100 -0.486 0.000 1.182 21 Y CB -0.301 37.747 38.460 -0.686 0.000 0.979 21 Y HN 0.124 nan 8.280 nan 0.000 0.521 22 F N 0.210 120.155 119.950 -0.009 0.000 2.270 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 22 F C 2.341 178.124 175.800 -0.029 0.000 1.087 22 F CA 1.144 59.117 58.000 -0.045 0.000 1.365 22 F CB -0.965 38.078 39.000 0.072 0.000 1.056 22 F HN 0.061 nan 8.300 nan 0.000 0.506 23 Q N -0.288 119.606 119.800 0.157 0.000 2.234 23 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 23 Q C 2.302 178.389 176.000 0.145 0.000 0.980 23 Q CA 1.282 57.153 55.803 0.113 0.000 0.869 23 Q CB -0.613 28.175 28.738 0.083 0.000 0.912 23 Q HN 0.481 nan 8.270 nan 0.000 0.436 24 G N -1.189 107.657 108.800 0.077 0.000 2.880 24 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.209 24 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.209 24 G C 0.757 175.754 174.900 0.163 0.000 1.157 24 G CA -0.003 45.129 45.100 0.053 0.000 0.779 24 G HN 0.401 nan 8.290 nan 0.000 0.539 25 H N -0.729 118.335 119.070 -0.010 0.000 2.681 25 H HA 0.295 4.851 4.556 -0.000 0.000 0.268 25 H C 0.755 176.062 175.328 -0.034 0.000 0.967 25 H CA 0.198 56.237 56.048 -0.015 0.000 1.233 25 H CB 0.553 30.292 29.762 -0.039 0.000 1.445 25 H HN 0.373 nan 8.280 nan 0.000 0.494 26 M N 0.286 119.860 119.600 -0.042 0.000 2.433 26 M HA 0.383 4.862 4.480 -0.000 0.000 0.290 26 M C -1.917 174.062 176.300 -0.535 0.000 1.173 26 M CA -0.792 54.129 55.300 -0.632 0.000 0.905 26 M CB 2.963 35.048 32.600 -0.859 0.000 1.692 26 M HN -0.151 nan 8.290 nan 0.000 0.462 27 L N 4.278 125.053 121.223 -0.746 0.000 2.262 27 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 27 L C -1.089 175.639 176.870 -0.238 0.000 1.035 27 L CA -0.365 54.143 54.840 -0.553 0.000 0.820 27 L CB 1.038 42.667 42.059 -0.717 0.000 1.204 27 L HN 0.673 nan 8.230 nan 0.000 0.424 28 L N 2.802 123.978 121.223 -0.080 0.000 2.376 28 L HA 0.930 5.270 4.340 -0.000 0.000 0.258 28 L C 0.180 177.103 176.870 0.088 0.000 1.013 28 L CA -0.816 54.026 54.840 0.004 0.000 0.822 28 L CB 2.223 44.282 42.059 -0.001 0.000 1.388 28 L HN 0.706 nan 8.230 nan 0.000 0.413 29 G N 0.495 109.297 108.800 0.003 0.000 2.570 29 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 29 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 29 G C -0.952 173.782 174.900 -0.275 0.000 1.257 29 G CA -0.841 44.151 45.100 -0.180 0.000 0.846 29 G HN 0.523 nan 8.290 nan 0.000 0.627 30 T N 0.674 114.883 114.554 -0.575 0.000 2.829 30 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 30 T C -0.846 173.406 174.700 -0.746 0.000 0.999 30 T CA -0.100 61.756 62.100 -0.406 0.000 0.983 30 T CB 0.960 69.710 68.868 -0.197 0.000 0.968 30 T HN 0.565 nan 8.240 nan 0.000 0.446 31 F N 2.041 121.971 119.950 -0.034 0.000 2.547 31 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 31 F C 0.402 176.195 175.800 -0.012 0.000 1.121 31 F CA -1.099 56.893 58.000 -0.014 0.000 0.911 31 F CB 1.625 40.621 39.000 -0.007 0.000 1.179 31 F HN 0.332 nan 8.300 nan 0.000 0.443 32 N N 5.159 123.948 118.700 0.147 0.000 2.425 32 N HA 0.636 5.376 4.740 -0.000 0.000 0.268 32 N C -0.824 174.749 175.510 0.105 0.000 0.991 32 N CA -0.150 52.960 53.050 0.100 0.000 0.931 32 N CB 1.927 40.453 38.487 0.064 0.000 1.130 32 N HN 0.714 nan 8.380 nan 0.000 0.493 33 I N -2.001 118.620 120.570 0.086 0.000 3.354 33 I HA 0.592 4.762 4.170 -0.000 0.000 0.316 33 I C -0.578 175.568 176.117 0.048 0.000 1.182 33 I CA -0.745 60.593 61.300 0.064 0.000 0.942 33 I CB 2.256 40.289 38.000 0.054 0.000 1.299 33 I HN 0.030 nan 8.210 nan 0.000 0.473 34 T N 2.796 117.371 114.554 0.035 0.000 2.888 34 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 34 T C -0.633 174.078 174.700 0.018 0.000 1.017 34 T CA -0.388 61.728 62.100 0.028 0.000 1.022 34 T CB 1.749 70.632 68.868 0.024 0.000 1.013 34 T HN 0.486 nan 8.240 nan 0.000 0.465 35 L N 3.051 124.284 121.223 0.017 0.000 2.319 35 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 35 L C 0.248 177.120 176.870 0.004 0.000 1.099 35 L CA -0.299 54.546 54.840 0.007 0.000 0.828 35 L CB 0.285 42.348 42.059 0.008 0.000 1.150 35 L HN 0.622 nan 8.230 nan 0.000 0.442 36 D N 3.259 123.658 120.400 -0.001 0.000 2.364 36 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 36 D C 1.025 177.323 176.300 -0.002 0.000 1.221 36 D CA 0.974 54.972 54.000 -0.002 0.000 0.891 36 D CB 1.246 42.041 40.800 -0.008 0.000 1.190 36 D HN 0.745 nan 8.370 nan 0.000 0.449 37 A N 1.924 124.743 122.820 -0.002 0.000 2.066 37 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 37 A C 1.393 178.974 177.584 -0.004 0.000 1.157 37 A CA 1.042 53.078 52.037 -0.001 0.000 0.670 37 A CB -0.134 18.866 19.000 -0.000 0.000 0.804 37 A HN 0.567 nan 8.150 nan 0.000 0.453 38 K N -0.445 119.951 120.400 -0.007 0.000 2.493 38 K HA 0.216 4.536 4.320 -0.000 0.000 0.207 38 K C -0.373 176.219 176.600 -0.013 0.000 1.033 38 K CA -0.028 56.253 56.287 -0.010 0.000 1.161 38 K CB -0.171 32.322 32.500 -0.010 0.000 0.873 38 K HN 0.554 nan 8.250 nan 0.000 0.491 39 N N 1.531 120.223 118.700 -0.012 0.000 2.780 39 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 39 N C -1.117 174.380 175.510 -0.022 0.000 1.102 39 N CA 0.229 53.269 53.050 -0.017 0.000 0.697 39 N CB -0.418 38.058 38.487 -0.019 0.000 1.028 39 N HN 0.210 nan 8.380 nan 0.000 0.554 40 R N 0.649 121.137 120.500 -0.020 0.000 2.832 40 R HA 0.770 5.109 4.340 -0.000 0.000 0.271 40 R C 0.002 176.288 176.300 -0.025 0.000 0.996 40 R CA -0.735 55.349 56.100 -0.027 0.000 0.977 40 R CB 1.547 31.832 30.300 -0.025 0.000 1.168 40 R HN 0.245 nan 8.270 nan 0.000 0.482 41 I N -2.438 118.111 120.570 -0.035 0.000 2.608 41 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 41 I C -0.758 175.335 176.117 -0.039 0.000 1.049 41 I CA -0.790 60.491 61.300 -0.031 0.000 1.063 41 I CB 2.636 40.614 38.000 -0.036 0.000 1.248 41 I HN 0.328 nan 8.210 nan 0.000 0.424 42 S N 6.222 121.904 115.700 -0.030 0.000 2.438 42 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 42 S C -0.013 174.559 174.600 -0.048 0.000 1.141 42 S CA -0.647 57.534 58.200 -0.032 0.000 1.080 42 S CB 0.791 63.981 63.200 -0.017 0.000 0.978 42 S HN 0.433 nan 8.310 nan 0.000 0.479 43 L N 5.365 126.554 121.223 -0.057 0.000 2.513 43 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 43 L C -1.312 175.504 176.870 -0.091 0.000 1.187 43 L CA -1.331 53.464 54.840 -0.075 0.000 0.895 43 L CB 0.056 42.101 42.059 -0.023 0.000 1.147 43 L HN 0.435 nan 8.230 nan 0.000 0.483 44 P HA -0.361 nan 4.420 nan 0.000 0.221 44 P C 0.738 177.980 177.300 -0.097 0.000 1.160 44 P CA 2.600 65.581 63.100 -0.200 0.000 0.933 44 P CB 0.278 31.620 31.700 -0.596 0.000 0.793 45 A N -4.635 118.128 122.820 -0.094 0.000 3.569 45 A HA -0.131 4.189 4.320 -0.000 0.000 0.195 45 A C 1.499 179.076 177.584 -0.011 0.000 1.297 45 A CA 0.556 52.580 52.037 -0.021 0.000 1.174 45 A CB -1.582 17.422 19.000 0.005 0.000 0.811 45 A HN 0.105 nan 8.150 nan 0.000 0.391 46 K N 0.072 120.462 120.400 -0.017 0.000 2.280 46 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 46 K C 1.453 178.046 176.600 -0.012 0.000 1.047 46 K CA 1.557 57.856 56.287 0.021 0.000 0.942 46 K CB -0.165 32.391 32.500 0.093 0.000 0.739 46 K HN 0.398 nan 8.250 nan 0.000 0.457 47 L N 0.561 121.733 121.223 -0.085 0.000 2.168 47 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 47 L C 2.029 178.984 176.870 0.141 0.000 1.078 47 L CA 1.250 56.070 54.840 -0.032 0.000 0.780 47 L CB -0.377 41.608 42.059 -0.124 0.000 0.939 47 L HN -0.001 nan 8.230 nan 0.000 0.451 48 R N -0.235 120.338 120.500 0.121 0.000 2.117 48 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 48 R C 2.243 178.629 176.300 0.144 0.000 1.143 48 R CA 1.358 57.561 56.100 0.173 0.000 0.968 48 R CB -0.773 29.576 30.300 0.082 0.000 0.863 48 R HN 0.369 nan 8.270 nan 0.000 0.444 49 A N 1.147 124.014 122.820 0.079 0.000 1.892 49 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 49 A C 1.997 179.585 177.584 0.008 0.000 1.188 49 A CA 1.467 53.528 52.037 0.040 0.000 0.631 49 A CB -0.721 18.299 19.000 0.033 0.000 0.822 49 A HN 0.381 nan 8.150 nan 0.000 0.447 50 F N -0.527 119.310 119.950 -0.189 0.000 2.126 50 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 50 F C 0.320 175.868 175.800 -0.419 0.000 1.096 50 F CA 0.707 58.475 58.000 -0.387 0.000 1.255 50 F CB -0.171 38.424 39.000 -0.676 0.000 0.997 50 F HN 0.110 nan 8.300 nan 0.000 0.479 51 F N 0.683 120.695 119.950 0.103 0.000 2.379 51 F HA 0.333 4.860 4.527 -0.000 0.000 0.332 51 F C 0.967 176.752 175.800 -0.024 0.000 1.096 51 F CA -0.845 57.172 58.000 0.029 0.000 1.105 51 F CB 0.662 39.726 39.000 0.106 0.000 1.189 51 F HN -0.194 nan 8.300 nan 0.000 0.515 52 E N 1.218 121.517 120.200 0.165 0.000 3.553 52 E HA 0.300 4.650 4.350 -0.000 0.000 0.546 52 E C 1.527 178.180 176.600 0.089 0.000 0.242 52 E CA 0.736 57.182 56.400 0.077 0.000 3.197 52 E CB -0.271 29.454 29.700 0.041 0.000 2.344 52 E HN 0.685 nan 8.360 nan 0.000 0.359 53 G N -0.955 107.877 108.800 0.054 0.000 3.192 53 G HA2 0.192 4.152 3.960 -0.000 0.000 0.239 53 G HA3 0.192 4.152 3.960 -0.000 0.000 0.239 53 G C -0.211 174.705 174.900 0.027 0.000 1.084 53 G CA 0.179 45.298 45.100 0.033 0.000 0.784 53 G HN 0.173 nan 8.290 nan 0.000 0.540 54 S N -0.235 115.497 115.700 0.052 0.000 2.540 54 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 54 S C -1.211 173.450 174.600 0.102 0.000 1.123 54 S CA -0.664 57.573 58.200 0.063 0.000 0.907 54 S CB 1.207 64.440 63.200 0.055 0.000 1.081 54 S HN 0.591 nan 8.310 nan 0.000 0.476 55 I N 0.871 121.481 120.570 0.067 0.000 3.074 55 I HA 0.831 5.001 4.170 -0.000 0.000 0.310 55 I C -1.217 174.882 176.117 -0.029 0.000 1.153 55 I CA -1.005 60.310 61.300 0.025 0.000 0.993 55 I CB 1.620 39.511 38.000 -0.181 0.000 1.237 55 I HN 0.317 nan 8.210 nan 0.000 0.443 56 V N 3.844 123.670 119.914 -0.146 0.000 2.513 56 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 56 V C 0.528 176.430 176.094 -0.320 0.000 1.035 56 V CA -0.176 61.845 62.300 -0.465 0.000 0.889 56 V CB 1.511 32.758 31.823 -0.960 0.000 0.988 56 V HN 0.932 nan 8.190 nan 0.000 0.440 57 I N 3.364 123.747 120.570 -0.311 0.000 3.132 57 I HA 0.226 4.395 4.170 -0.000 0.000 0.255 57 I C 0.757 176.798 176.117 -0.127 0.000 1.118 57 I CA 0.729 61.921 61.300 -0.180 0.000 1.463 57 I CB 0.334 38.244 38.000 -0.150 0.000 1.356 57 I HN 1.125 nan 8.210 nan 0.000 0.463 58 N N 2.009 120.630 118.700 -0.133 0.000 4.257 58 N HA -0.304 4.436 4.740 -0.000 0.000 0.328 58 N C -0.280 175.182 175.510 -0.080 0.000 1.780 58 N CA 0.927 53.944 53.050 -0.055 0.000 3.126 58 N CB -0.448 38.104 38.487 0.108 0.000 0.291 58 N HN 0.523 nan 8.380 nan 0.000 0.900 59 R N 1.481 121.911 120.500 -0.116 0.000 2.490 59 R HA 0.614 4.954 4.340 -0.000 0.000 0.280 59 R C 0.759 176.912 176.300 -0.244 0.000 1.077 59 R CA -0.191 55.804 56.100 -0.176 0.000 1.065 59 R CB 0.737 30.928 30.300 -0.182 0.000 1.003 59 R HN 0.724 nan 8.270 nan 0.000 0.470 60 G N 1.881 110.514 108.800 -0.277 0.000 2.671 60 G HA2 0.466 4.425 3.960 -0.000 0.000 0.275 60 G HA3 0.466 4.425 3.960 -0.000 0.000 0.275 60 G C -1.103 173.538 174.900 -0.432 0.000 1.368 60 G CA -1.112 43.787 45.100 -0.336 0.000 1.044 60 G HN 0.440 nan 8.290 nan 0.000 0.543 61 F N -0.710 119.204 119.950 -0.061 0.000 2.375 61 F HA 0.440 4.967 4.527 -0.000 0.000 0.333 61 F C 0.816 176.553 175.800 -0.105 0.000 1.104 61 F CA -0.042 57.938 58.000 -0.035 0.000 1.149 61 F CB 1.403 40.433 39.000 0.050 0.000 1.190 61 F HN 0.524 nan 8.300 nan 0.000 0.533 62 E N 1.115 121.399 120.200 0.141 0.000 2.694 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.272 62 E C -0.775 175.715 176.600 -0.183 0.000 1.040 62 E CA 0.654 57.101 56.400 0.079 0.000 0.809 62 E CB -1.865 27.966 29.700 0.218 0.000 1.389 62 E HN 0.652 nan 8.360 nan 0.000 0.413 63 N N -2.151 116.423 118.700 -0.210 0.000 2.681 63 N HA -0.248 4.492 4.740 -0.000 0.000 0.259 63 N C 0.453 175.623 175.510 -0.568 0.000 1.066 63 N CA 1.214 54.095 53.050 -0.282 0.000 0.717 63 N CB -1.839 36.565 38.487 -0.139 0.000 0.885 63 N HN 0.653 nan 8.380 nan 0.000 0.547 64 C N -2.503 116.389 119.300 -0.679 0.000 3.882 64 C HA 0.522 4.982 4.460 -0.000 0.000 0.340 64 C C 0.440 175.119 174.990 -0.518 0.000 1.563 64 C CA -0.472 57.973 59.018 -0.955 0.000 1.870 64 C CB -0.377 26.286 27.740 -1.796 0.000 2.795 64 C HN 0.458 nan 8.230 nan 0.000 0.692 65 L N 1.759 122.787 121.223 -0.325 0.000 1.299 65 L HA -0.110 4.229 4.340 -0.000 0.000 0.392 65 L C -0.313 176.480 176.870 -0.127 0.000 1.003 65 L CA 1.257 55.978 54.840 -0.198 0.000 1.227 65 L CB -0.862 41.096 42.059 -0.169 0.000 0.619 65 L HN 0.653 nan 8.230 nan 0.000 0.333 66 E N 1.895 122.062 120.200 -0.056 0.000 2.244 66 E HA 0.844 5.194 4.350 -0.000 0.000 0.266 66 E C -0.999 175.630 176.600 0.049 0.000 0.914 66 E CA -1.039 55.397 56.400 0.059 0.000 0.794 66 E CB 2.657 32.384 29.700 0.044 0.000 1.210 66 E HN 0.274 nan 8.360 nan 0.000 0.414 67 V N 2.360 122.344 119.914 0.117 0.000 2.638 67 V HA 0.514 4.633 4.120 -0.000 0.000 0.306 67 V C -0.338 175.910 176.094 0.257 0.000 1.052 67 V CA -0.692 61.645 62.300 0.062 0.000 0.885 67 V CB 1.696 33.468 31.823 -0.084 0.000 0.999 67 V HN 0.611 nan 8.190 nan 0.000 0.424 68 R N 2.443 123.108 120.500 0.274 0.000 2.817 68 R HA 0.588 4.928 4.340 -0.000 0.000 0.268 68 R C -1.145 175.441 176.300 0.477 0.000 1.027 68 R CA -1.157 55.227 56.100 0.474 0.000 0.928 68 R CB 2.622 33.173 30.300 0.418 0.000 1.228 68 R HN 0.539 nan 8.270 nan 0.000 0.469 69 K N 1.292 122.006 120.400 0.523 0.000 2.185 69 K HA 0.165 4.485 4.320 -0.000 0.000 0.271 69 K C -1.872 174.913 176.600 0.309 0.000 1.013 69 K CA -1.654 54.859 56.287 0.376 0.000 0.943 69 K CB 0.903 33.519 32.500 0.193 0.000 0.998 69 K HN 0.175 nan 8.250 nan 0.000 0.468 70 P HA -0.231 nan 4.420 nan 0.000 0.217 70 P C 0.703 178.190 177.300 0.311 0.000 1.151 70 P CA 1.486 64.779 63.100 0.321 0.000 0.849 70 P CB 0.284 32.195 31.700 0.352 0.000 0.787 71 Q N -0.578 119.353 119.800 0.219 0.000 2.020 71 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 71 Q C 1.981 178.108 176.000 0.211 0.000 0.982 71 Q CA 1.614 57.522 55.803 0.175 0.000 0.838 71 Q CB -1.134 27.663 28.738 0.097 0.000 0.899 71 Q HN 0.303 nan 8.270 nan 0.000 0.423 72 D N -0.437 120.104 120.400 0.235 0.000 2.178 72 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 72 D C 1.558 178.051 176.300 0.321 0.000 0.980 72 D CA 0.749 54.906 54.000 0.263 0.000 0.842 72 D CB -0.165 40.816 40.800 0.302 0.000 0.948 72 D HN 0.157 nan 8.370 nan 0.000 0.472 73 F N 1.657 121.745 119.950 0.230 0.000 2.171 73 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 73 F C 2.490 178.481 175.800 0.318 0.000 1.090 73 F CA 1.200 59.369 58.000 0.283 0.000 1.293 73 F CB -0.139 38.970 39.000 0.181 0.000 1.013 73 F HN -0.165 nan 8.300 nan 0.000 0.486 74 Q N 0.989 120.969 119.800 0.300 0.000 2.061 74 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 74 Q C 2.057 178.173 176.000 0.193 0.000 0.984 74 Q CA 2.215 58.147 55.803 0.214 0.000 0.846 74 Q CB -0.328 28.524 28.738 0.191 0.000 0.902 74 Q HN 0.380 nan 8.270 nan 0.000 0.421 75 K N -1.010 119.494 120.400 0.173 0.000 2.097 75 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 75 K C 2.126 178.796 176.600 0.117 0.000 1.050 75 K CA 1.206 57.569 56.287 0.127 0.000 0.938 75 K CB -0.409 32.163 32.500 0.120 0.000 0.718 75 K HN 0.279 nan 8.250 nan 0.000 0.442 76 Y N 1.196 121.493 120.300 -0.004 0.000 2.128 76 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 76 Y C 2.006 177.878 175.900 -0.047 0.000 1.154 76 Y CA 1.337 59.397 58.100 -0.068 0.000 1.149 76 Y CB -0.600 37.812 38.460 -0.080 0.000 0.976 76 Y HN 0.057 nan 8.280 nan 0.000 0.505 77 F N 1.405 121.244 119.950 -0.185 0.000 2.102 77 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 77 F C 2.049 177.828 175.800 -0.036 0.000 1.105 77 F CA 2.195 60.151 58.000 -0.073 0.000 1.239 77 F CB -0.648 38.230 39.000 -0.203 0.000 0.991 77 F HN 0.150 nan 8.300 nan 0.000 0.474 78 E N -0.022 120.012 120.200 -0.276 0.000 2.273 78 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 78 E C 2.039 178.372 176.600 -0.444 0.000 1.002 78 E CA 1.389 57.555 56.400 -0.389 0.000 0.828 78 E CB -0.357 29.284 29.700 -0.098 0.000 0.747 78 E HN 0.679 nan 8.360 nan 0.000 0.491 79 Q N -0.333 119.194 119.800 -0.455 0.000 2.167 79 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 79 Q C 1.607 177.175 176.000 -0.719 0.000 0.970 79 Q CA 0.959 56.431 55.803 -0.551 0.000 0.855 79 Q CB -0.069 28.328 28.738 -0.569 0.000 0.911 79 Q HN 0.304 nan 8.270 nan 0.000 0.438 80 F N 0.858 120.516 119.950 -0.487 0.000 2.502 80 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 80 F C 1.430 177.039 175.800 -0.319 0.000 1.111 80 F CA 0.533 58.375 58.000 -0.264 0.000 1.445 80 F CB -0.038 38.903 39.000 -0.099 0.000 1.081 80 F HN 0.042 nan 8.300 nan 0.000 0.558 81 N N -0.759 117.722 118.700 -0.364 0.000 2.461 81 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 81 N C 1.719 177.099 175.510 -0.217 0.000 1.134 81 N CA 0.817 53.709 53.050 -0.263 0.000 0.878 81 N CB -0.278 38.011 38.487 -0.329 0.000 0.972 81 N HN 0.161 nan 8.380 nan 0.000 0.456 82 S N -1.107 114.368 115.700 -0.376 0.000 2.548 82 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 82 S C 0.139 174.576 174.600 -0.273 0.000 0.976 82 S CA -0.284 57.704 58.200 -0.353 0.000 0.908 82 S CB -0.239 62.674 63.200 -0.478 0.000 0.781 82 S HN -0.044 nan 8.310 nan 0.000 0.519 83 F N 2.853 122.788 119.950 -0.025 0.000 2.411 83 F HA 0.485 5.012 4.527 -0.000 0.000 0.350 83 F C -1.131 174.676 175.800 0.012 0.000 1.114 83 F CA -2.682 55.323 58.000 0.009 0.000 1.135 83 F CB 0.165 39.200 39.000 0.058 0.000 1.120 83 F HN -0.065 nan 8.300 nan 0.000 0.495 84 P HA -0.392 nan 4.420 nan 0.000 0.220 84 P C 1.218 178.577 177.300 0.099 0.000 0.849 84 P CA 3.370 66.540 63.100 0.117 0.000 1.048 84 P CB 0.101 31.857 31.700 0.094 0.000 0.727 85 S N -5.132 110.624 115.700 0.094 0.000 1.935 85 S HA -0.182 4.287 4.470 -0.000 0.000 0.248 85 S C 1.264 175.895 174.600 0.052 0.000 1.122 85 S CA 1.667 59.913 58.200 0.077 0.000 1.319 85 S CB -2.685 60.567 63.200 0.086 0.000 1.625 85 S HN 0.526 nan 8.310 nan 0.000 0.569 86 T N -0.679 113.902 114.554 0.045 0.000 3.065 86 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 86 T C 0.535 175.251 174.700 0.026 0.000 1.099 86 T CA 0.146 62.266 62.100 0.032 0.000 1.063 86 T CB -0.003 68.883 68.868 0.029 0.000 0.948 86 T HN 0.344 nan 8.240 nan 0.000 0.506 87 Q N 1.689 121.507 119.800 0.029 0.000 2.288 87 Q HA 0.276 4.616 4.340 -0.000 0.000 0.258 87 Q C 1.089 177.093 176.000 0.006 0.000 0.957 87 Q CA -0.113 55.700 55.803 0.016 0.000 0.919 87 Q CB 1.877 30.625 28.738 0.016 0.000 1.185 87 Q HN 0.408 nan 8.270 nan 0.000 0.408 88 K N 2.897 123.296 120.400 -0.000 0.000 2.063 88 K HA -0.205 4.114 4.320 -0.000 0.000 0.208 88 K C 0.446 177.034 176.600 -0.019 0.000 1.048 88 K CA 1.575 57.859 56.287 -0.006 0.000 0.928 88 K CB 0.362 32.858 32.500 -0.007 0.000 0.713 88 K HN 0.501 nan 8.250 nan 0.000 0.442 89 D N 0.049 120.432 120.400 -0.029 0.000 2.149 89 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 89 D C 1.792 178.050 176.300 -0.071 0.000 0.990 89 D CA 1.422 55.392 54.000 -0.051 0.000 0.839 89 D CB -0.407 40.354 40.800 -0.064 0.000 0.948 89 D HN 0.285 nan 8.370 nan 0.000 0.460 90 T N 1.098 115.617 114.554 -0.058 0.000 2.684 90 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 90 T C 1.997 176.677 174.700 -0.035 0.000 1.036 90 T CA 0.972 63.044 62.100 -0.048 0.000 1.148 90 T CB -0.039 68.850 68.868 0.035 0.000 0.863 90 T HN 0.190 nan 8.240 nan 0.000 0.436 91 R N 0.532 121.024 120.500 -0.013 0.000 2.096 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 91 R C 2.725 179.001 176.300 -0.040 0.000 1.127 91 R CA 1.573 57.668 56.100 -0.008 0.000 0.968 91 R CB -0.764 29.539 30.300 0.006 0.000 0.861 91 R HN 0.335 nan 8.270 nan 0.000 0.440 92 T N 1.850 116.374 114.554 -0.051 0.000 2.777 92 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 92 T C 1.776 176.410 174.700 -0.109 0.000 1.040 92 T CA 0.958 63.020 62.100 -0.064 0.000 1.141 92 T CB -0.212 68.627 68.868 -0.050 0.000 0.868 92 T HN 0.067 nan 8.240 nan 0.000 0.444 93 L N 1.233 122.378 121.223 -0.131 0.000 1.989 93 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 93 L C 2.240 178.888 176.870 -0.371 0.000 1.071 93 L CA 1.888 56.606 54.840 -0.203 0.000 0.749 93 L CB -0.441 41.508 42.059 -0.183 0.000 0.890 93 L HN 0.083 nan 8.230 nan 0.000 0.431 94 K N -1.006 119.191 120.400 -0.338 0.000 2.147 94 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 94 K C 2.178 178.618 176.600 -0.266 0.000 1.049 94 K CA 1.550 57.603 56.287 -0.390 0.000 0.936 94 K CB -0.139 32.343 32.500 -0.030 0.000 0.722 94 K HN 0.313 nan 8.250 nan 0.000 0.446 95 R N 0.261 120.674 120.500 -0.145 0.000 2.119 95 R HA 0.053 4.393 4.340 -0.000 0.000 0.222 95 R C 2.107 178.331 176.300 -0.126 0.000 1.088 95 R CA 0.685 56.737 56.100 -0.080 0.000 0.984 95 R CB -0.049 30.225 30.300 -0.042 0.000 0.884 95 R HN 0.132 nan 8.270 nan 0.000 0.447 96 L N 0.119 121.233 121.223 -0.182 0.000 2.240 96 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 96 L C 2.012 178.738 176.870 -0.241 0.000 1.106 96 L CA 0.920 55.654 54.840 -0.178 0.000 0.793 96 L CB -0.119 41.842 42.059 -0.164 0.000 0.927 96 L HN 0.173 nan 8.230 nan 0.000 0.446 97 I N -1.278 119.055 120.570 -0.394 0.000 2.405 97 I HA -0.169 4.001 4.170 -0.000 0.000 0.236 97 I C 2.131 178.072 176.117 -0.293 0.000 1.071 97 I CA 0.910 61.928 61.300 -0.472 0.000 1.398 97 I CB -0.252 37.229 38.000 -0.866 0.000 1.162 97 I HN 0.009 nan 8.210 nan 0.000 0.432 98 F N 1.362 121.296 119.950 -0.027 0.000 2.269 98 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 98 F C 2.523 178.311 175.800 -0.021 0.000 1.082 98 F CA 0.781 58.793 58.000 0.020 0.000 1.360 98 F CB -1.363 37.649 39.000 0.020 0.000 1.041 98 F HN 0.024 nan 8.300 nan 0.000 0.512 99 A N -0.391 122.482 122.820 0.090 0.000 2.066 99 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 99 A C 1.572 179.159 177.584 0.005 0.000 1.157 99 A CA 1.108 53.169 52.037 0.040 0.000 0.670 99 A CB -0.521 18.483 19.000 0.006 0.000 0.804 99 A HN 0.320 nan 8.150 nan 0.000 0.453 100 N N 0.037 118.728 118.700 -0.015 0.000 2.389 100 N HA 0.367 5.107 4.740 -0.000 0.000 0.260 100 N C -0.373 175.110 175.510 -0.044 0.000 1.191 100 N CA 0.465 53.488 53.050 -0.043 0.000 0.885 100 N CB 0.792 39.233 38.487 -0.075 0.000 1.162 100 N HN 0.397 nan 8.380 nan 0.000 0.512 101 A N 0.663 123.473 122.820 -0.017 0.000 2.337 101 A HA 0.730 5.050 4.320 -0.000 0.000 0.329 101 A C -0.402 177.073 177.584 -0.182 0.000 1.146 101 A CA -0.512 51.474 52.037 -0.085 0.000 0.800 101 A CB 1.027 20.048 19.000 0.035 0.000 1.220 101 A HN 0.239 nan 8.150 nan 0.000 0.472 102 N N -0.386 118.146 118.700 -0.279 0.000 2.329 102 N HA 0.590 5.330 4.740 -0.000 0.000 0.282 102 N C -1.579 173.725 175.510 -0.343 0.000 1.198 102 N CA -0.447 52.455 53.050 -0.246 0.000 0.790 102 N CB 1.388 39.807 38.487 -0.114 0.000 1.579 102 N HN 0.480 nan 8.380 nan 0.000 0.475 103 F N 0.975 120.841 119.950 -0.139 0.000 2.396 103 F HA 0.532 5.059 4.527 -0.000 0.000 0.343 103 F C 0.054 175.791 175.800 -0.104 0.000 1.104 103 F CA -0.364 57.557 58.000 -0.130 0.000 1.161 103 F CB 0.989 39.930 39.000 -0.099 0.000 1.146 103 F HN 0.004 nan 8.300 nan 0.000 0.522 104 V N 3.208 123.177 119.914 0.091 0.000 2.686 104 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 104 V C -0.843 175.258 176.094 0.011 0.000 1.065 104 V CA -1.162 61.148 62.300 0.016 0.000 0.894 104 V CB 2.030 33.824 31.823 -0.048 0.000 1.004 104 V HN 0.529 nan 8.190 nan 0.000 0.424 105 D N 2.668 123.068 120.400 -0.000 0.000 2.304 105 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 105 D C -0.211 176.073 176.300 -0.027 0.000 1.107 105 D CA -0.058 53.937 54.000 -0.010 0.000 0.885 105 D CB 2.362 43.153 40.800 -0.014 0.000 1.192 105 D HN 0.258 nan 8.370 nan 0.000 0.436 106 V N 3.797 123.695 119.914 -0.026 0.000 2.389 106 V HA 0.009 4.128 4.120 -0.000 0.000 0.264 106 V C 0.656 176.739 176.094 -0.017 0.000 1.049 106 V CA -0.747 61.532 62.300 -0.035 0.000 0.932 106 V CB 0.697 32.504 31.823 -0.027 0.000 1.011 106 V HN 0.528 nan 8.190 nan 0.000 0.475 107 D N 3.623 124.011 120.400 -0.021 0.000 2.349 107 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 107 D C 1.569 177.865 176.300 -0.008 0.000 1.315 107 D CA 0.429 54.420 54.000 -0.014 0.000 0.937 107 D CB 0.429 41.220 40.800 -0.016 0.000 1.133 107 D HN 0.545 nan 8.370 nan 0.000 0.489 108 T N -2.901 111.649 114.554 -0.006 0.000 2.737 108 T HA -0.158 4.191 4.350 -0.000 0.000 0.269 108 T C 1.714 176.414 174.700 -0.001 0.000 1.040 108 T CA 1.410 63.509 62.100 -0.002 0.000 1.142 108 T CB -0.723 68.143 68.868 -0.003 0.000 0.861 108 T HN 0.580 nan 8.240 nan 0.000 0.456 109 A N 0.702 123.520 122.820 -0.004 0.000 2.302 109 A HA 0.598 4.918 4.320 -0.000 0.000 0.219 109 A C 1.961 179.542 177.584 -0.004 0.000 1.243 109 A CA 0.482 52.517 52.037 -0.003 0.000 0.856 109 A CB -1.188 17.809 19.000 -0.005 0.000 0.893 109 A HN 1.382 nan 8.150 nan 0.000 0.491 110 G N -0.482 108.316 108.800 -0.003 0.000 2.143 110 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 110 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 110 G C 0.247 175.132 174.900 -0.024 0.000 0.991 110 G CA 0.448 45.545 45.100 -0.005 0.000 0.689 110 G HN 0.674 nan 8.290 nan 0.000 0.522 111 R N -0.922 119.562 120.500 -0.027 0.000 2.500 111 R HA 0.660 5.000 4.340 -0.000 0.000 0.275 111 R C -0.137 176.133 176.300 -0.051 0.000 1.051 111 R CA -0.553 55.525 56.100 -0.037 0.000 1.088 111 R CB 1.813 32.097 30.300 -0.027 0.000 1.063 111 R HN 0.117 nan 8.270 nan 0.000 0.511 112 V N 3.448 123.323 119.914 -0.064 0.000 2.531 112 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 112 V C -0.598 175.459 176.094 -0.062 0.000 1.034 112 V CA -0.816 61.437 62.300 -0.078 0.000 0.865 112 V CB 1.827 33.576 31.823 -0.122 0.000 0.995 112 V HN 0.578 nan 8.190 nan 0.000 0.424 113 L N 6.088 127.280 121.223 -0.052 0.000 2.260 113 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 113 L C -0.461 176.379 176.870 -0.050 0.000 1.057 113 L CA -0.316 54.498 54.840 -0.043 0.000 0.811 113 L CB 0.656 42.696 42.059 -0.033 0.000 1.184 113 L HN 0.567 nan 8.230 nan 0.000 0.429 114 I N 7.339 127.878 120.570 -0.050 0.000 2.416 114 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 114 I C -1.909 174.180 176.117 -0.048 0.000 1.051 114 I CA -1.909 59.357 61.300 -0.056 0.000 1.375 114 I CB 0.836 38.802 38.000 -0.057 0.000 1.407 114 I HN 0.443 nan 8.210 nan 0.000 0.516 115 P HA 0.017 nan 4.420 nan 0.000 0.265 115 P C 0.314 177.589 177.300 -0.041 0.000 1.187 115 P CA -0.009 63.065 63.100 -0.044 0.000 0.766 115 P CB 0.440 32.110 31.700 -0.050 0.000 0.820 116 N N 3.023 121.704 118.700 -0.033 0.000 2.027 116 N HA -0.250 4.490 4.740 -0.000 0.000 0.200 116 N C 1.380 176.870 175.510 -0.034 0.000 1.042 116 N CA 2.340 55.373 53.050 -0.029 0.000 0.871 116 N CB -1.170 37.303 38.487 -0.023 0.000 1.063 116 N HN 0.634 nan 8.380 nan 0.000 0.438 117 N N 0.608 119.287 118.700 -0.036 0.000 2.094 117 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 117 N C 1.495 176.974 175.510 -0.052 0.000 1.023 117 N CA 1.143 54.169 53.050 -0.041 0.000 0.857 117 N CB -0.425 38.037 38.487 -0.041 0.000 1.013 117 N HN 0.055 nan 8.380 nan 0.000 0.426 118 L N 0.328 121.516 121.223 -0.059 0.000 2.179 118 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 118 L C 2.202 179.032 176.870 -0.068 0.000 1.096 118 L CA 0.752 55.548 54.840 -0.073 0.000 0.779 118 L CB -0.601 41.409 42.059 -0.082 0.000 0.922 118 L HN 0.319 nan 8.230 nan 0.000 0.443 119 I N -0.102 120.437 120.570 -0.052 0.000 2.179 119 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 119 I C 2.163 178.257 176.117 -0.037 0.000 1.088 119 I CA 1.232 62.507 61.300 -0.042 0.000 1.357 119 I CB -1.045 36.937 38.000 -0.030 0.000 1.051 119 I HN 0.384 nan 8.210 nan 0.000 0.409 120 N N 1.101 119.780 118.700 -0.035 0.000 2.084 120 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 120 N C 1.389 176.877 175.510 -0.037 0.000 1.030 120 N CA 1.464 54.496 53.050 -0.029 0.000 0.849 120 N CB -0.406 38.066 38.487 -0.026 0.000 1.012 120 N HN 0.351 nan 8.380 nan 0.000 0.423 121 D N 0.865 121.233 120.400 -0.053 0.000 2.182 121 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 121 D C 1.306 177.556 176.300 -0.082 0.000 0.986 121 D CA 0.915 54.874 54.000 -0.068 0.000 0.847 121 D CB -0.149 40.598 40.800 -0.088 0.000 0.942 121 D HN 0.286 nan 8.370 nan 0.000 0.467 122 A N -0.132 122.635 122.820 -0.088 0.000 2.345 122 A HA 0.058 4.378 4.320 -0.000 0.000 0.225 122 A C 0.390 177.946 177.584 -0.046 0.000 1.243 122 A CA -0.122 51.851 52.037 -0.107 0.000 0.875 122 A CB 0.067 18.979 19.000 -0.146 0.000 0.929 122 A HN -0.075 nan 8.150 nan 0.000 0.502 123 K N -0.899 119.486 120.400 -0.024 0.000 3.077 123 K HA -0.175 4.145 4.320 -0.000 0.000 0.264 123 K C -0.657 175.952 176.600 0.016 0.000 1.008 123 K CA 0.348 56.638 56.287 0.004 0.000 0.740 123 K CB -2.155 30.361 32.500 0.025 0.000 1.273 123 K HN 0.361 nan 8.250 nan 0.000 0.477 124 L N 0.811 122.035 121.223 0.001 0.000 2.410 124 L HA 0.088 4.428 4.340 -0.000 0.000 0.273 124 L C 1.486 178.365 176.870 0.014 0.000 1.152 124 L CA 0.848 55.694 54.840 0.011 0.000 0.855 124 L CB 0.809 42.864 42.059 -0.007 0.000 1.129 124 L HN 0.274 nan 8.230 nan 0.000 0.463 125 D N 1.937 122.352 120.400 0.026 0.000 3.054 125 D HA 0.225 4.865 4.640 -0.000 0.000 0.209 125 D C -0.360 175.953 176.300 0.023 0.000 1.527 125 D CA 0.110 54.123 54.000 0.022 0.000 1.427 125 D CB 0.671 41.488 40.800 0.028 0.000 1.059 125 D HN 0.334 nan 8.370 nan 0.000 0.243 126 K N 0.208 120.627 120.400 0.031 0.000 2.523 126 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 126 K C -1.608 175.017 176.600 0.041 0.000 0.932 126 K CA -0.408 55.897 56.287 0.030 0.000 0.812 126 K CB 1.482 33.998 32.500 0.026 0.000 1.326 126 K HN 0.235 nan 8.250 nan 0.000 0.433 127 E N 3.114 123.340 120.200 0.043 0.000 7.104 127 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 127 E C -0.918 175.724 176.600 0.070 0.000 1.022 127 E CA 0.229 56.662 56.400 0.055 0.000 1.596 127 E CB -0.272 29.462 29.700 0.057 0.000 0.920 127 E HN 0.365 nan 8.360 nan 0.000 0.283 128 I N 2.284 122.895 120.570 0.068 0.000 2.750 128 I HA 0.524 4.694 4.170 -0.000 0.000 0.308 128 I C 0.533 176.699 176.117 0.081 0.000 1.016 128 I CA -0.879 60.468 61.300 0.078 0.000 1.098 128 I CB 1.937 39.970 38.000 0.055 0.000 1.279 128 I HN 0.165 nan 8.210 nan 0.000 0.454 129 V N 5.609 125.571 119.914 0.081 0.000 2.483 129 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 129 V C -0.188 175.914 176.094 0.012 0.000 1.027 129 V CA -0.578 61.727 62.300 0.009 0.000 0.855 129 V CB 2.217 33.961 31.823 -0.133 0.000 0.995 129 V HN 0.401 nan 8.190 nan 0.000 0.424 130 L N 6.564 127.830 121.223 0.073 0.000 2.287 130 L HA 0.663 5.003 4.340 -0.000 0.000 0.287 130 L C -0.393 176.554 176.870 0.129 0.000 1.022 130 L CA -0.495 54.416 54.840 0.119 0.000 0.814 130 L CB 1.516 43.666 42.059 0.150 0.000 1.217 130 L HN 0.655 nan 8.230 nan 0.000 0.420 131 I N -0.159 120.434 120.570 0.039 0.000 2.465 131 I HA 0.681 4.851 4.170 -0.000 0.000 0.291 131 I C 0.304 176.437 176.117 0.026 0.000 1.014 131 I CA -0.667 60.632 61.300 -0.001 0.000 1.093 131 I CB 1.896 39.812 38.000 -0.141 0.000 1.267 131 I HN 0.529 nan 8.210 nan 0.000 0.431 132 G N 5.037 113.864 108.800 0.044 0.000 2.349 132 G HA2 0.287 4.247 3.960 -0.000 0.000 0.281 132 G HA3 0.287 4.247 3.960 -0.000 0.000 0.281 132 G C 0.011 174.864 174.900 -0.078 0.000 1.182 132 G CA -0.332 44.745 45.100 -0.038 0.000 0.899 132 G HN 0.720 nan 8.290 nan 0.000 0.455 133 Q N 2.815 122.497 119.800 -0.197 0.000 2.268 133 Q HA 0.169 4.509 4.340 -0.000 0.000 0.289 133 Q C 0.740 176.758 176.000 0.031 0.000 0.893 133 Q CA -0.876 54.826 55.803 -0.168 0.000 1.057 133 Q CB -0.204 28.199 28.738 -0.558 0.000 1.173 133 Q HN 0.786 nan 8.270 nan 0.000 0.449 134 F N 0.776 120.638 119.950 -0.147 0.000 2.552 134 F HA -0.540 3.987 4.527 -0.000 0.000 0.715 134 F C 1.377 177.130 175.800 -0.078 0.000 0.486 134 F CA 2.473 60.416 58.000 -0.094 0.000 0.717 134 F CB -0.651 38.346 39.000 -0.005 0.000 1.598 134 F HN 0.261 nan 8.300 nan 0.000 0.270 135 D N -0.362 120.314 120.400 0.460 0.000 2.097 135 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 135 D C 0.810 177.316 176.300 0.343 0.000 0.989 135 D CA 2.083 56.343 54.000 0.433 0.000 0.827 135 D CB -0.254 40.816 40.800 0.450 0.000 0.966 135 D HN 0.703 nan 8.370 nan 0.000 0.456 136 H N -2.113 117.010 119.070 0.088 0.000 3.048 136 H HA 0.542 5.097 4.556 -0.000 0.000 0.296 136 H C -1.014 174.345 175.328 0.051 0.000 1.508 136 H CA -1.013 55.090 56.048 0.092 0.000 1.250 136 H CB 1.107 30.915 29.762 0.077 0.000 1.896 136 H HN 0.007 nan 8.280 nan 0.000 0.604 137 L N 0.205 121.465 121.223 0.061 0.000 2.401 137 L HA 0.496 4.836 4.340 -0.000 0.000 0.266 137 L C -1.035 175.868 176.870 0.055 0.000 0.991 137 L CA -0.606 54.230 54.840 -0.007 0.000 0.818 137 L CB 2.419 44.560 42.059 0.137 0.000 1.321 137 L HN 0.696 nan 8.230 nan 0.000 0.413 138 E N 4.862 125.090 120.200 0.046 0.000 2.191 138 E HA 0.483 4.833 4.350 -0.000 0.000 0.274 138 E C -1.138 175.524 176.600 0.104 0.000 0.948 138 E CA -0.746 55.716 56.400 0.103 0.000 0.802 138 E CB 2.920 32.768 29.700 0.246 0.000 1.137 138 E HN 0.514 nan 8.360 nan 0.000 0.397 139 I N 2.354 122.912 120.570 -0.019 0.000 2.339 139 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 139 I C -0.914 175.167 176.117 -0.059 0.000 0.994 139 I CA -0.572 60.726 61.300 -0.002 0.000 1.191 139 I CB 0.673 38.641 38.000 -0.054 0.000 1.343 139 I HN 0.369 nan 8.210 nan 0.000 0.458 140 W N 3.775 125.015 121.300 -0.100 0.000 2.882 140 W HA 0.324 4.983 4.660 -0.000 0.000 0.345 140 W C -0.298 176.215 176.519 -0.010 0.000 1.125 140 W CA -0.533 56.777 57.345 -0.059 0.000 1.167 140 W CB 1.030 30.432 29.460 -0.097 0.000 1.431 140 W HN 0.357 nan 8.180 nan 0.000 0.543 141 D N 1.513 122.104 120.400 0.318 0.000 2.308 141 D HA 0.079 4.719 4.640 -0.000 0.000 0.251 141 D C 1.249 177.715 176.300 0.277 0.000 1.127 141 D CA 0.084 54.213 54.000 0.215 0.000 0.876 141 D CB 1.305 42.207 40.800 0.171 0.000 1.176 141 D HN 0.409 nan 8.370 nan 0.000 0.446 142 K N 3.105 123.622 120.400 0.196 0.000 2.059 142 K HA -0.317 4.003 4.320 -0.000 0.000 0.212 142 K C 1.609 178.326 176.600 0.195 0.000 1.050 142 K CA 1.604 58.005 56.287 0.190 0.000 0.927 142 K CB 0.017 32.592 32.500 0.125 0.000 0.714 142 K HN 0.286 nan 8.250 nan 0.000 0.447 143 K N 0.754 121.248 120.400 0.157 0.000 1.991 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 143 K C 1.962 178.663 176.600 0.169 0.000 1.049 143 K CA 1.531 57.896 56.287 0.130 0.000 0.932 143 K CB -0.626 31.936 32.500 0.104 0.000 0.717 143 K HN 0.097 nan 8.250 nan 0.000 0.441 144 L N 0.268 121.633 121.223 0.236 0.000 2.043 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 144 L C 2.345 179.447 176.870 0.387 0.000 1.075 144 L CA 1.826 56.861 54.840 0.326 0.000 0.752 144 L CB -1.099 41.196 42.059 0.394 0.000 0.891 144 L HN 0.330 nan 8.230 nan 0.000 0.432 145 Y N 0.730 121.149 120.300 0.198 0.000 2.114 145 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 145 Y C 2.483 178.305 175.900 -0.130 0.000 1.143 145 Y CA 1.856 59.813 58.100 -0.237 0.000 1.135 145 Y CB -0.293 37.941 38.460 -0.377 0.000 0.980 145 Y HN 0.336 nan 8.280 nan 0.000 0.499 146 E N -0.330 119.803 120.200 -0.113 0.000 2.118 146 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 146 E C 1.753 178.272 176.600 -0.134 0.000 0.992 146 E CA 1.272 57.558 56.400 -0.190 0.000 0.804 146 E CB -0.195 29.473 29.700 -0.053 0.000 0.741 146 E HN 0.543 nan 8.360 nan 0.000 0.458 147 D N 0.354 120.742 120.400 -0.019 0.000 2.117 147 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 147 D C 1.772 178.065 176.300 -0.011 0.000 0.987 147 D CA 0.960 54.964 54.000 0.008 0.000 0.829 147 D CB -0.451 40.396 40.800 0.078 0.000 0.961 147 D HN 0.212 nan 8.370 nan 0.000 0.460 148 Y N 1.089 121.328 120.300 -0.101 0.000 2.128 148 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 148 Y C 2.100 177.872 175.900 -0.214 0.000 1.154 148 Y CA 1.221 59.256 58.100 -0.108 0.000 1.149 148 Y CB -0.304 38.071 38.460 -0.141 0.000 0.976 148 Y HN -0.120 nan 8.280 nan 0.000 0.505 149 L N 0.223 121.260 121.223 -0.310 0.000 2.056 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 149 L C 2.720 179.424 176.870 -0.277 0.000 1.078 149 L CA 1.857 56.477 54.840 -0.367 0.000 0.749 149 L CB -1.646 40.146 42.059 -0.445 0.000 0.901 149 L HN 0.360 nan 8.230 nan 0.000 0.433 150 A N -0.491 122.205 122.820 -0.207 0.000 1.873 150 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 150 A C 1.677 179.173 177.584 -0.146 0.000 1.193 150 A CA 1.681 53.633 52.037 -0.142 0.000 0.629 150 A CB -0.654 18.289 19.000 -0.095 0.000 0.826 150 A HN 0.514 nan 8.150 nan 0.000 0.447 151 N N -0.509 118.093 118.700 -0.163 0.000 2.318 151 N HA 0.281 5.021 4.740 -0.000 0.000 0.283 151 N C 0.262 175.627 175.510 -0.243 0.000 1.306 151 N CA 1.004 53.959 53.050 -0.158 0.000 0.941 151 N CB -0.346 38.063 38.487 -0.130 0.000 1.059 151 N HN 0.575 nan 8.380 nan 0.000 0.496 152 S N -0.692 114.850 115.700 -0.265 0.000 2.969 152 S HA -0.158 4.311 4.470 -0.000 0.000 0.856 152 S C -0.531 173.957 174.600 -0.187 0.000 0.942 152 S CA -0.012 58.000 58.200 -0.312 0.000 1.387 152 S CB -1.047 61.822 63.200 -0.552 0.000 0.992 152 S HN 0.423 nan 8.310 nan 0.000 0.268 153 E N 2.818 122.939 120.200 -0.132 0.000 2.391 153 E HA 0.435 4.784 4.350 -0.000 0.000 0.255 153 E C 0.977 177.530 176.600 -0.078 0.000 1.187 153 E CA 0.012 56.360 56.400 -0.087 0.000 0.941 153 E CB 0.498 30.162 29.700 -0.059 0.000 1.010 153 E HN 0.896 nan 8.360 nan 0.000 0.458 154 S N 0.550 116.215 115.700 -0.058 0.000 2.580 154 S HA -0.054 4.416 4.470 -0.000 0.000 0.266 154 S C 0.969 175.548 174.600 -0.035 0.000 1.354 154 S CA -0.602 57.569 58.200 -0.047 0.000 1.008 154 S CB 0.563 63.740 63.200 -0.038 0.000 0.898 154 S HN 0.511 nan 8.310 nan 0.000 0.555 155 L N 1.045 122.251 121.223 -0.028 0.000 2.017 155 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 155 L C 2.356 179.218 176.870 -0.012 0.000 1.073 155 L CA 2.030 56.861 54.840 -0.016 0.000 0.745 155 L CB -1.396 40.655 42.059 -0.013 0.000 0.894 155 L HN 0.831 nan 8.230 nan 0.000 0.432 156 E N -1.033 119.158 120.200 -0.015 0.000 2.072 156 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 156 E C 2.076 178.668 176.600 -0.013 0.000 0.985 156 E CA 1.718 58.110 56.400 -0.013 0.000 0.801 156 E CB -0.687 29.004 29.700 -0.014 0.000 0.750 156 E HN 0.464 nan 8.360 nan 0.000 0.452 157 T N 0.355 114.898 114.554 -0.017 0.000 2.674 157 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 157 T C 2.035 176.727 174.700 -0.014 0.000 1.039 157 T CA 1.487 63.577 62.100 -0.017 0.000 1.150 157 T CB -0.451 68.403 68.868 -0.024 0.000 0.864 157 T HN -0.031 nan 8.240 nan 0.000 0.427 158 V N 1.810 121.716 119.914 -0.014 0.000 2.295 158 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 158 V C 2.910 179.003 176.094 -0.002 0.000 1.049 158 V CA 1.723 64.019 62.300 -0.006 0.000 1.024 158 V CB -1.289 30.533 31.823 -0.001 0.000 0.648 158 V HN 0.545 nan 8.190 nan 0.000 0.447 159 A N -0.134 122.685 122.820 -0.002 0.000 1.908 159 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 159 A C 2.172 179.755 177.584 -0.003 0.000 1.181 159 A CA 2.061 54.097 52.037 -0.001 0.000 0.627 159 A CB -0.573 18.425 19.000 -0.002 0.000 0.818 159 A HN 0.530 nan 8.150 nan 0.000 0.445 160 E N 0.119 120.315 120.200 -0.006 0.000 2.209 160 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 160 E C 1.993 178.589 176.600 -0.005 0.000 0.993 160 E CA 1.150 57.546 56.400 -0.006 0.000 0.819 160 E CB -0.190 29.505 29.700 -0.008 0.000 0.745 160 E HN 0.619 nan 8.360 nan 0.000 0.477 161 R N -0.627 119.870 120.500 -0.005 0.000 2.299 161 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 161 R C 0.512 176.810 176.300 -0.003 0.000 0.971 161 R CA -0.043 56.054 56.100 -0.004 0.000 1.030 161 R CB 0.004 30.301 30.300 -0.005 0.000 0.932 161 R HN 0.208 nan 8.270 nan 0.000 0.477 162 M N 0.000 119.599 119.600 -0.002 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 162 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411