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 1jvi_1_A DATA FIRST_RESID 4 DATA SEQUENCE VESFELDHNA VVAPYVRHCG VHKVGTDGVV NKFDIRFCQP NKQAMKPDTI DATA SEQUENCE HTLEHLLAFT IRSHAEKYDH FDIIDISPMG XQTGYYLVVS GETTSAEIVD DATA SEQUENCE LLEDTMKEAV EITEIPAANE KQCGQAKLHD LEGAKRLMRF WLSQDKEELL DATA SEQUENCE KVFG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.960 176.094 -0.223 0.000 1.182 4 V CA 0.000 62.102 62.300 -0.331 0.000 1.235 4 V CB 0.000 31.214 31.823 -1.015 0.000 1.184 5 E N 2.275 122.391 120.200 -0.139 0.000 2.086 5 E HA -0.240 4.112 4.350 0.003 0.000 0.200 5 E C 2.062 178.678 176.600 0.027 0.000 1.012 5 E CA 2.385 58.760 56.400 -0.041 0.000 0.812 5 E CB 0.168 29.846 29.700 -0.037 0.000 0.743 5 E HN 0.743 nan 8.360 nan 0.000 0.453 6 S N -0.623 115.069 115.700 -0.013 0.000 2.365 6 S HA -0.164 4.308 4.470 0.003 0.000 0.225 6 S C 1.789 176.607 174.600 0.363 0.000 1.039 6 S CA 1.450 59.754 58.200 0.173 0.000 1.033 6 S CB -0.435 62.850 63.200 0.141 0.000 0.887 6 S HN 0.295 nan 8.310 nan 0.000 0.447 7 F N 1.666 121.708 119.950 0.153 0.000 2.333 7 F HA 0.082 4.609 4.527 -0.000 0.000 0.300 7 F C 2.384 178.264 175.800 0.134 0.000 1.083 7 F CA 0.529 58.602 58.000 0.121 0.000 1.395 7 F CB -0.817 38.224 39.000 0.068 0.000 1.056 7 F HN 0.261 nan 8.300 nan 0.000 0.529 8 E N 0.094 120.473 120.200 0.299 0.000 2.478 8 E HA 0.007 4.359 4.350 0.003 0.000 0.194 8 E C 0.630 177.346 176.600 0.193 0.000 1.045 8 E CA 0.007 56.527 56.400 0.200 0.000 0.868 8 E CB -0.272 29.504 29.700 0.127 0.000 0.885 8 E HN 0.217 nan 8.360 nan 0.000 0.505 9 L N 2.345 123.713 121.223 0.241 0.000 2.331 9 L HA 0.164 4.505 4.340 0.003 0.000 0.278 9 L C -0.124 176.889 176.870 0.238 0.000 1.106 9 L CA -0.302 54.648 54.840 0.185 0.000 0.824 9 L CB 0.871 42.978 42.059 0.079 0.000 1.142 9 L HN -0.282 nan 8.230 nan 0.000 0.443 10 D N 3.386 123.909 120.400 0.205 0.000 2.359 10 D HA 0.013 4.654 4.640 0.003 0.000 0.250 10 D C 1.041 177.462 176.300 0.202 0.000 1.264 10 D CA 0.326 54.457 54.000 0.219 0.000 0.911 10 D CB 0.280 41.182 40.800 0.169 0.000 1.056 10 D HN 0.615 nan 8.370 nan 0.000 0.499 11 H N 2.813 121.976 119.070 0.155 0.000 2.521 11 H HA -0.045 4.512 4.556 0.001 0.000 0.286 11 H C 0.962 176.370 175.328 0.135 0.000 1.034 11 H CA 0.434 56.571 56.048 0.147 0.000 1.278 11 H CB 0.588 30.425 29.762 0.125 0.000 1.386 11 H HN 0.446 nan 8.280 nan 0.000 0.567 12 N N 0.739 119.571 118.700 0.219 0.000 2.354 12 N HA -0.043 4.699 4.740 0.003 0.000 0.179 12 N C 1.912 177.514 175.510 0.154 0.000 1.021 12 N CA 0.757 53.901 53.050 0.157 0.000 0.887 12 N CB 0.106 38.664 38.487 0.118 0.000 0.974 12 N HN 0.294 nan 8.380 nan 0.000 0.437 13 A N 1.166 124.102 122.820 0.193 0.000 2.030 13 A HA 0.084 4.406 4.320 0.003 0.000 0.215 13 A C 1.271 179.062 177.584 0.346 0.000 1.164 13 A CA 0.045 52.236 52.037 0.256 0.000 0.697 13 A CB -0.414 18.740 19.000 0.256 0.000 0.827 13 A HN 0.111 nan 8.150 nan 0.000 0.457 14 V N -2.036 117.994 119.914 0.193 0.000 3.096 14 V HA 0.466 4.588 4.120 0.003 0.000 0.306 14 V C -0.077 176.061 176.094 0.073 0.000 1.088 14 V CA -0.410 61.859 62.300 -0.051 0.000 1.129 14 V CB 1.150 32.909 31.823 -0.107 0.000 1.014 14 V HN 0.097 nan 8.190 nan 0.000 0.486 15 V N 3.957 123.901 119.914 0.051 0.000 2.327 15 V HA 0.681 4.802 4.120 0.003 0.000 0.272 15 V C 0.654 176.871 176.094 0.205 0.000 1.019 15 V CA 0.085 62.454 62.300 0.115 0.000 0.814 15 V CB 0.405 32.269 31.823 0.068 0.000 1.040 15 V HN 1.374 nan 8.190 nan 0.000 0.440 16 A N 7.356 130.295 122.820 0.198 0.000 2.366 16 A HA 0.768 5.090 4.320 0.003 0.000 0.249 16 A C -1.958 175.650 177.584 0.040 0.000 1.084 16 A CA -0.936 51.151 52.037 0.083 0.000 0.794 16 A CB 0.122 19.138 19.000 0.028 0.000 1.034 16 A HN 0.580 nan 8.150 nan 0.000 0.491 17 P HA 0.544 nan 4.420 nan 0.000 0.279 17 P C -1.432 175.708 177.300 -0.266 0.000 1.252 17 P CA 0.190 63.141 63.100 -0.248 0.000 0.811 17 P CB 0.834 32.249 31.700 -0.476 0.000 1.035 18 Y N -2.318 117.894 120.300 -0.147 0.000 2.713 18 Y HA 0.598 5.150 4.550 0.003 0.000 0.335 18 Y C -2.040 173.911 175.900 0.085 0.000 1.222 18 Y CA -1.516 56.514 58.100 -0.116 0.000 1.061 18 Y CB 0.207 38.593 38.460 -0.125 0.000 1.314 18 Y HN 0.093 nan 8.280 nan 0.000 0.453 19 V N 2.921 123.098 119.914 0.439 0.000 2.444 19 V HA 0.628 4.750 4.120 0.003 0.000 0.294 19 V C -0.603 175.739 176.094 0.414 0.000 1.022 19 V CA -0.686 61.859 62.300 0.409 0.000 0.850 19 V CB 1.484 33.462 31.823 0.258 0.000 0.992 19 V HN 0.807 nan 8.190 nan 0.000 0.426 20 R N 2.845 123.623 120.500 0.463 0.000 2.534 20 R HA 0.431 4.772 4.340 0.003 0.000 0.301 20 R C -0.523 175.989 176.300 0.353 0.000 0.961 20 R CA -0.681 55.596 56.100 0.295 0.000 0.871 20 R CB 1.140 31.522 30.300 0.137 0.000 1.170 20 R HN 0.922 nan 8.270 nan 0.000 0.446 21 H N 4.843 123.992 119.070 0.132 0.000 3.067 21 H HA 0.098 4.657 4.556 0.004 0.000 0.265 21 H C 0.918 176.147 175.328 -0.165 0.000 1.234 21 H CA -0.701 55.233 56.048 -0.190 0.000 1.452 21 H CB 0.472 30.174 29.762 -0.101 0.000 1.527 21 H HN 0.820 nan 8.280 nan 0.000 0.486 22 C N 2.326 121.638 119.300 0.020 0.000 2.780 22 C HA 0.563 5.025 4.460 0.003 0.000 0.267 22 C C 1.062 176.015 174.990 -0.061 0.000 1.266 22 C CA 0.138 59.163 59.018 0.011 0.000 1.709 22 C CB -0.726 27.096 27.740 0.135 0.000 1.975 22 C HN 0.749 nan 8.230 nan 0.000 0.582 23 G N -0.360 108.388 108.800 -0.086 0.000 2.742 23 G HA2 0.538 4.499 3.960 0.003 0.000 0.296 23 G HA3 0.538 4.499 3.960 0.003 0.000 0.296 23 G C -1.942 172.919 174.900 -0.066 0.000 1.436 23 G CA -0.037 45.003 45.100 -0.099 0.000 0.928 23 G HN 0.592 nan 8.290 nan 0.000 0.520 24 V N 2.124 121.938 119.914 -0.167 0.000 2.709 24 V HA 0.756 4.878 4.120 0.003 0.000 0.308 24 V C -1.212 174.758 176.094 -0.208 0.000 1.062 24 V CA -0.738 61.524 62.300 -0.064 0.000 0.901 24 V CB 1.819 33.586 31.823 -0.093 0.000 1.003 24 V HN 0.862 nan 8.190 nan 0.000 0.425 25 H N 4.067 123.127 119.070 -0.017 0.000 2.679 25 H HA 0.392 4.950 4.556 0.003 0.000 0.360 25 H C -0.884 174.444 175.328 0.000 0.000 1.105 25 H CA -0.953 55.086 56.048 -0.015 0.000 1.196 25 H CB 2.339 32.090 29.762 -0.018 0.000 1.636 25 H HN 0.608 nan 8.280 nan 0.000 0.531 26 K N 2.009 122.465 120.400 0.094 0.000 2.298 26 K HA 0.315 4.637 4.320 0.003 0.000 0.280 26 K C -1.186 175.456 176.600 0.070 0.000 1.032 26 K CA -0.237 56.088 56.287 0.063 0.000 0.958 26 K CB 0.503 33.022 32.500 0.033 0.000 0.978 26 K HN 0.300 nan 8.250 nan 0.000 0.472 27 V N 4.408 124.357 119.914 0.058 0.000 2.623 27 V HA 0.662 4.784 4.120 0.003 0.000 0.304 27 V C 0.487 176.603 176.094 0.037 0.000 1.054 27 V CA -0.186 62.141 62.300 0.046 0.000 0.882 27 V CB 0.712 32.562 31.823 0.045 0.000 1.002 27 V HN 1.090 nan 8.190 nan 0.000 0.424 28 G N 4.507 113.324 108.800 0.029 0.000 2.569 28 G HA2 -0.258 3.704 3.960 0.003 0.000 0.259 28 G HA3 -0.258 3.704 3.960 0.003 0.000 0.259 28 G C 0.883 175.798 174.900 0.024 0.000 1.263 28 G CA 0.814 45.928 45.100 0.025 0.000 0.928 28 G HN 1.521 nan 8.290 nan 0.000 0.572 29 T N -3.199 111.369 114.554 0.023 0.000 3.044 29 T HA 0.256 4.608 4.350 0.003 0.000 0.255 29 T C 1.240 175.955 174.700 0.024 0.000 1.073 29 T CA 1.811 63.923 62.100 0.021 0.000 1.125 29 T CB 0.126 69.004 68.868 0.017 0.000 0.908 29 T HN 1.142 nan 8.240 nan 0.000 0.480 30 D N 0.229 120.647 120.400 0.029 0.000 2.562 30 D HA 0.282 4.923 4.640 0.003 0.000 0.246 30 D C 0.707 177.033 176.300 0.043 0.000 1.347 30 D CA -0.441 53.579 54.000 0.033 0.000 0.800 30 D CB -0.238 40.581 40.800 0.032 0.000 1.111 30 D HN 0.473 nan 8.370 nan 0.000 0.508 31 G N 0.074 108.902 108.800 0.045 0.000 2.461 31 G HA2 0.639 4.601 3.960 0.003 0.000 0.329 31 G HA3 0.639 4.601 3.960 0.003 0.000 0.329 31 G C -0.339 174.600 174.900 0.065 0.000 1.170 31 G CA -0.540 44.594 45.100 0.057 0.000 0.935 31 G HN 0.441 nan 8.290 nan 0.000 0.492 32 V N -2.354 117.608 119.914 0.080 0.000 3.114 32 V HA 0.834 4.956 4.120 0.003 0.000 0.308 32 V C -0.963 175.193 176.094 0.104 0.000 1.168 32 V CA -1.035 61.319 62.300 0.091 0.000 1.015 32 V CB 1.636 33.515 31.823 0.093 0.000 1.050 32 V HN 0.626 nan 8.190 nan 0.000 0.433 33 V N 2.937 122.923 119.914 0.119 0.000 2.531 33 V HA 0.573 4.695 4.120 0.003 0.000 0.301 33 V C -0.605 175.577 176.094 0.146 0.000 1.034 33 V CA -0.456 61.911 62.300 0.112 0.000 0.865 33 V CB 1.763 33.620 31.823 0.058 0.000 0.995 33 V HN 1.012 nan 8.190 nan 0.000 0.424 34 N N 3.967 122.740 118.700 0.122 0.000 2.405 34 N HA 0.475 5.217 4.740 0.003 0.000 0.299 34 N C -0.890 174.621 175.510 0.001 0.000 1.075 34 N CA -0.606 52.489 53.050 0.075 0.000 0.884 34 N CB 2.757 41.258 38.487 0.023 0.000 1.194 34 N HN 0.573 nan 8.380 nan 0.000 0.491 35 K N 1.890 122.221 120.400 -0.114 0.000 2.324 35 K HA 0.470 4.792 4.320 0.003 0.000 0.253 35 K C -1.518 174.908 176.600 -0.289 0.000 0.932 35 K CA -0.413 55.843 56.287 -0.052 0.000 0.799 35 K CB 0.982 33.510 32.500 0.047 0.000 1.154 35 K HN 0.275 nan 8.250 nan 0.000 0.425 36 F N 1.466 121.534 119.950 0.196 0.000 2.532 36 F HA 0.210 4.740 4.527 0.004 0.000 0.321 36 F C 0.027 175.983 175.800 0.260 0.000 1.089 36 F CA -0.922 57.193 58.000 0.191 0.000 0.926 36 F CB 1.594 40.629 39.000 0.059 0.000 1.168 36 F HN 0.471 nan 8.300 nan 0.000 0.459 37 D N 3.761 124.392 120.400 0.385 0.000 2.396 37 D HA 0.256 4.898 4.640 0.003 0.000 0.225 37 D C -0.515 175.903 176.300 0.197 0.000 1.121 37 D CA -0.042 54.080 54.000 0.204 0.000 0.853 37 D CB 0.418 41.386 40.800 0.279 0.000 1.043 37 D HN 0.430 nan 8.370 nan 0.000 0.500 38 I N 4.141 124.765 120.570 0.091 0.000 2.276 38 I HA 0.201 4.373 4.170 0.003 0.000 0.290 38 I C 0.421 176.590 176.117 0.087 0.000 1.109 38 I CA -0.710 60.654 61.300 0.106 0.000 1.229 38 I CB 0.401 38.449 38.000 0.079 0.000 1.452 38 I HN 0.034 nan 8.210 nan 0.000 0.497 39 R N 4.225 124.646 120.500 -0.131 0.000 2.202 39 R HA 0.331 4.673 4.340 0.003 0.000 0.334 39 R C 0.089 176.435 176.300 0.077 0.000 1.036 39 R CA -0.026 55.928 56.100 -0.244 0.000 0.878 39 R CB 0.447 30.088 30.300 -1.098 0.000 1.067 39 R HN 0.353 nan 8.270 nan 0.000 0.457 40 F N 0.711 120.745 119.950 0.139 0.000 2.274 40 F HA 0.159 4.687 4.527 0.002 0.000 0.288 40 F C 0.686 176.644 175.800 0.263 0.000 1.069 40 F CA 0.365 58.577 58.000 0.352 0.000 1.343 40 F CB 0.300 39.504 39.000 0.341 0.000 1.089 40 F HN 0.313 nan 8.300 nan 0.000 0.517 41 C N 0.306 119.789 119.300 0.304 0.000 2.391 41 C HA 0.530 4.992 4.460 0.003 0.000 0.339 41 C C 0.123 175.179 174.990 0.110 0.000 1.205 41 C CA -1.163 57.954 59.018 0.165 0.000 1.937 41 C CB 0.883 28.678 27.740 0.091 0.000 2.341 41 C HN 0.171 nan 8.230 nan 0.000 0.516 42 Q N 2.612 122.475 119.800 0.105 0.000 2.274 42 Q HA 0.197 4.539 4.340 0.003 0.000 0.280 42 Q C -2.380 173.686 176.000 0.110 0.000 1.047 42 Q CA -0.757 55.111 55.803 0.107 0.000 0.907 42 Q CB 0.223 29.019 28.738 0.097 0.000 1.171 42 Q HN 0.419 nan 8.270 nan 0.000 0.381 43 P HA -0.081 nan 4.420 nan 0.000 0.262 43 P C -0.740 176.633 177.300 0.122 0.000 1.182 43 P CA 0.476 63.684 63.100 0.180 0.000 0.761 43 P CB 0.410 32.307 31.700 0.329 0.000 0.795 44 N N 1.622 120.371 118.700 0.082 0.000 2.714 44 N HA -0.197 4.545 4.740 0.003 0.000 0.250 44 N C 0.515 176.051 175.510 0.044 0.000 1.117 44 N CA 0.985 54.065 53.050 0.050 0.000 0.719 44 N CB -0.561 37.955 38.487 0.048 0.000 1.081 44 N HN 0.553 nan 8.380 nan 0.000 0.557 45 K N -0.212 120.215 120.400 0.045 0.000 2.567 45 K HA 0.191 4.512 4.320 0.003 0.000 0.199 45 K C 0.422 177.034 176.600 0.021 0.000 1.412 45 K CA 0.730 57.038 56.287 0.035 0.000 1.020 45 K CB 0.582 33.110 32.500 0.047 0.000 1.487 45 K HN 0.173 nan 8.250 nan 0.000 0.531 46 Q N -0.762 119.051 119.800 0.022 0.000 2.456 46 Q HA 0.747 5.089 4.340 0.003 0.000 0.283 46 Q C -1.599 174.403 176.000 0.002 0.000 1.084 46 Q CA -0.640 55.163 55.803 -0.000 0.000 0.801 46 Q CB 2.850 31.577 28.738 -0.019 0.000 1.434 46 Q HN 0.241 nan 8.270 nan 0.000 0.419 47 A N 0.943 123.753 122.820 -0.017 0.000 2.606 47 A HA 0.806 5.128 4.320 0.003 0.000 0.293 47 A C -1.404 176.156 177.584 -0.040 0.000 1.082 47 A CA -0.741 51.283 52.037 -0.021 0.000 0.685 47 A CB 1.328 20.315 19.000 -0.021 0.000 1.284 47 A HN 0.658 nan 8.150 nan 0.000 0.408 48 M N 1.157 120.725 119.600 -0.054 0.000 2.359 48 M HA 0.367 4.848 4.480 0.003 0.000 0.322 48 M C 0.203 176.468 176.300 -0.059 0.000 1.166 48 M CA -0.176 55.084 55.300 -0.065 0.000 1.067 48 M CB 1.291 33.834 32.600 -0.095 0.000 1.523 48 M HN 0.635 nan 8.290 nan 0.000 0.467 49 K N 1.439 121.809 120.400 -0.049 0.000 2.118 49 K HA 0.234 4.556 4.320 0.003 0.000 0.264 49 K C -1.871 174.703 176.600 -0.044 0.000 1.000 49 K CA -1.598 54.664 56.287 -0.042 0.000 0.929 49 K CB 0.851 33.332 32.500 -0.032 0.000 1.021 49 K HN 0.234 nan 8.250 nan 0.000 0.463 50 P HA -0.245 nan 4.420 nan 0.000 0.215 50 P C 0.512 177.798 177.300 -0.024 0.000 1.157 50 P CA 1.562 64.632 63.100 -0.049 0.000 0.874 50 P CB 0.116 31.780 31.700 -0.060 0.000 0.790 51 D N -1.592 118.795 120.400 -0.022 0.000 2.123 51 D HA -0.150 4.492 4.640 0.003 0.000 0.196 51 D C 1.580 177.881 176.300 0.002 0.000 0.992 51 D CA 1.807 55.799 54.000 -0.014 0.000 0.833 51 D CB -1.735 39.054 40.800 -0.018 0.000 0.954 51 D HN 0.100 nan 8.370 nan 0.000 0.455 52 T N 0.884 115.436 114.554 -0.003 0.000 2.674 52 T HA -0.065 4.287 4.350 0.003 0.000 0.265 52 T C 2.179 176.892 174.700 0.022 0.000 1.039 52 T CA 1.315 63.415 62.100 -0.000 0.000 1.150 52 T CB -0.435 68.421 68.868 -0.019 0.000 0.864 52 T HN 0.182 nan 8.240 nan 0.000 0.427 53 I N 0.233 120.811 120.570 0.014 0.000 2.194 53 I HA -0.284 3.888 4.170 0.003 0.000 0.246 53 I C 2.467 178.686 176.117 0.170 0.000 1.093 53 I CA 1.728 63.059 61.300 0.051 0.000 1.355 53 I CB -0.464 37.502 38.000 -0.056 0.000 1.046 53 I HN 0.457 nan 8.210 nan 0.000 0.413 54 H N 0.345 119.401 119.070 -0.023 0.000 2.293 54 H HA -0.171 4.387 4.556 0.003 0.000 0.300 54 H C 2.291 177.625 175.328 0.009 0.000 1.082 54 H CA 1.858 57.876 56.048 -0.050 0.000 1.308 54 H CB 0.228 29.837 29.762 -0.256 0.000 1.375 54 H HN 0.240 nan 8.280 nan 0.000 0.495 55 T N 1.502 116.065 114.554 0.015 0.000 2.777 55 T HA -0.139 4.213 4.350 0.003 0.000 0.266 55 T C 2.007 176.726 174.700 0.031 0.000 1.040 55 T CA 1.011 63.116 62.100 0.009 0.000 1.141 55 T CB -0.332 68.561 68.868 0.040 0.000 0.868 55 T HN 0.143 nan 8.240 nan 0.000 0.444 56 L N 1.663 122.908 121.223 0.036 0.000 2.083 56 L HA -0.026 4.316 4.340 0.003 0.000 0.209 56 L C 2.444 179.275 176.870 -0.065 0.000 1.083 56 L CA 1.828 56.644 54.840 -0.040 0.000 0.752 56 L CB -0.769 41.231 42.059 -0.098 0.000 0.899 56 L HN 0.315 nan 8.230 nan 0.000 0.433 57 E N -1.337 118.926 120.200 0.105 0.000 2.058 57 E HA -0.293 4.059 4.350 0.003 0.000 0.194 57 E C 2.121 178.828 176.600 0.179 0.000 0.997 57 E CA 1.727 58.227 56.400 0.166 0.000 0.801 57 E CB -0.359 29.573 29.700 0.388 0.000 0.746 57 E HN 0.715 nan 8.360 nan 0.000 0.450 58 H N 0.226 119.333 119.070 0.062 0.000 2.321 58 H HA -0.118 4.440 4.556 0.003 0.000 0.300 58 H C 2.492 177.835 175.328 0.024 0.000 1.087 58 H CA 1.438 57.506 56.048 0.033 0.000 1.319 58 H CB 0.022 29.762 29.762 -0.036 0.000 1.379 58 H HN 0.228 nan 8.280 nan 0.000 0.501 59 L N 0.479 121.780 121.223 0.130 0.000 2.017 59 L HA -0.216 4.126 4.340 0.003 0.000 0.208 59 L C 2.630 179.556 176.870 0.093 0.000 1.073 59 L CA 0.882 55.779 54.840 0.095 0.000 0.745 59 L CB -0.441 41.637 42.059 0.031 0.000 0.894 59 L HN 0.234 nan 8.230 nan 0.000 0.432 60 L N -0.375 120.841 121.223 -0.012 0.000 2.017 60 L HA -0.188 4.153 4.340 0.003 0.000 0.208 60 L C 2.920 179.791 176.870 0.002 0.000 1.073 60 L CA 1.206 56.006 54.840 -0.068 0.000 0.745 60 L CB -0.745 41.170 42.059 -0.240 0.000 0.894 60 L HN 0.249 nan 8.230 nan 0.000 0.432 61 A N -0.249 122.593 122.820 0.036 0.000 1.902 61 A HA -0.270 4.052 4.320 0.003 0.000 0.217 61 A C 2.167 179.812 177.584 0.102 0.000 1.181 61 A CA 1.555 53.626 52.037 0.057 0.000 0.623 61 A CB -0.828 18.205 19.000 0.055 0.000 0.818 61 A HN 0.393 nan 8.150 nan 0.000 0.443 62 F N 1.644 121.580 119.950 -0.023 0.000 2.146 62 F HA -0.153 4.376 4.527 0.003 0.000 0.298 62 F C 2.629 178.433 175.800 0.007 0.000 1.096 62 F CA 2.355 60.346 58.000 -0.015 0.000 1.275 62 F CB -0.275 38.718 39.000 -0.011 0.000 1.008 62 F HN 0.341 nan 8.300 nan 0.000 0.480 63 T N -2.006 112.601 114.554 0.088 0.000 3.039 63 T HA 0.009 4.360 4.350 0.003 0.000 0.250 63 T C 2.182 176.921 174.700 0.066 0.000 1.052 63 T CA 0.810 62.922 62.100 0.020 0.000 1.125 63 T CB -0.860 68.083 68.868 0.125 0.000 0.908 63 T HN 0.408 nan 8.240 nan 0.000 0.473 64 I N 1.178 121.772 120.570 0.040 0.000 2.361 64 I HA -0.171 4.001 4.170 0.003 0.000 0.251 64 I C 2.618 178.768 176.117 0.055 0.000 1.133 64 I CA 0.998 62.328 61.300 0.050 0.000 1.413 64 I CB -0.022 37.982 38.000 0.006 0.000 1.073 64 I HN 0.136 nan 8.210 nan 0.000 0.424 65 R N 0.088 120.586 120.500 -0.003 0.000 2.081 65 R HA -0.166 4.176 4.340 0.003 0.000 0.235 65 R C 2.443 178.706 176.300 -0.061 0.000 1.131 65 R CA 1.582 57.660 56.100 -0.035 0.000 0.960 65 R CB -1.138 29.119 30.300 -0.071 0.000 0.856 65 R HN 0.424 nan 8.270 nan 0.000 0.436 66 S N 0.618 116.261 115.700 -0.094 0.000 2.356 66 S HA -0.171 4.300 4.470 0.003 0.000 0.223 66 S C 1.867 176.346 174.600 -0.202 0.000 1.032 66 S CA 1.033 59.127 58.200 -0.177 0.000 1.005 66 S CB -0.265 62.786 63.200 -0.248 0.000 0.867 66 S HN 0.444 nan 8.310 nan 0.000 0.449 67 H N 0.530 119.575 119.070 -0.042 0.000 2.502 67 H HA 0.204 4.762 4.556 0.003 0.000 0.283 67 H C 2.459 177.823 175.328 0.061 0.000 1.015 67 H CA 0.930 56.980 56.048 0.003 0.000 1.298 67 H CB -0.364 29.423 29.762 0.041 0.000 1.411 67 H HN 0.595 nan 8.280 nan 0.000 0.556 68 A N 1.827 124.731 122.820 0.141 0.000 1.972 68 A HA -0.199 4.123 4.320 0.003 0.000 0.219 68 A C 2.351 179.912 177.584 -0.038 0.000 1.169 68 A CA 1.491 53.585 52.037 0.095 0.000 0.635 68 A CB -0.399 18.594 19.000 -0.011 0.000 0.810 68 A HN 0.666 nan 8.150 nan 0.000 0.446 69 E N 1.084 121.230 120.200 -0.090 0.000 2.171 69 E HA -0.318 4.034 4.350 0.003 0.000 0.197 69 E C 1.781 178.274 176.600 -0.178 0.000 0.997 69 E CA 1.601 57.917 56.400 -0.140 0.000 0.810 69 E CB -0.539 29.081 29.700 -0.134 0.000 0.738 69 E HN 0.785 nan 8.360 nan 0.000 0.467 70 K N 0.413 120.678 120.400 -0.224 0.000 2.362 70 K HA -0.130 4.192 4.320 0.003 0.000 0.200 70 K C -0.258 176.074 176.600 -0.447 0.000 1.046 70 K CA 0.585 56.664 56.287 -0.346 0.000 0.952 70 K CB -0.233 32.001 32.500 -0.443 0.000 0.753 70 K HN 0.181 nan 8.250 nan 0.000 0.466 71 Y N 1.831 121.962 120.300 -0.282 0.000 2.341 71 Y HA 0.127 4.679 4.550 0.004 0.000 0.340 71 Y C 0.473 176.072 175.900 -0.502 0.000 0.997 71 Y CA -0.936 56.904 58.100 -0.433 0.000 1.149 71 Y CB 1.611 39.549 38.460 -0.871 0.000 1.171 71 Y HN -0.022 nan 8.280 nan 0.000 0.494 72 D N 0.417 120.746 120.400 -0.119 0.000 2.183 72 D HA -0.112 4.530 4.640 0.003 0.000 0.205 72 D C 1.629 177.893 176.300 -0.061 0.000 0.962 72 D CA 1.365 55.323 54.000 -0.071 0.000 0.849 72 D CB -0.165 40.660 40.800 0.042 0.000 0.978 72 D HN 0.840 nan 8.370 nan 0.000 0.488 73 H N -0.723 118.384 119.070 0.062 0.000 2.563 73 H HA 0.164 4.721 4.556 0.003 0.000 0.272 73 H C -0.033 175.439 175.328 0.239 0.000 1.005 73 H CA 0.084 56.220 56.048 0.147 0.000 1.171 73 H CB -0.662 29.225 29.762 0.209 0.000 1.351 73 H HN 0.174 nan 8.280 nan 0.000 0.602 74 F N -1.631 118.192 119.950 -0.212 0.000 2.693 74 F HA 0.569 5.099 4.527 0.004 0.000 0.309 74 F C -1.966 173.781 175.800 -0.089 0.000 1.129 74 F CA -1.580 56.356 58.000 -0.106 0.000 0.948 74 F CB 1.673 40.609 39.000 -0.106 0.000 1.315 74 F HN -0.159 nan 8.300 nan 0.000 0.447 75 D N 2.720 123.190 120.400 0.117 0.000 2.671 75 D HA 0.388 5.030 4.640 0.003 0.000 0.232 75 D C -0.640 175.751 176.300 0.151 0.000 1.114 75 D CA -0.243 53.776 54.000 0.031 0.000 0.858 75 D CB 3.076 43.878 40.800 0.004 0.000 1.544 75 D HN 0.397 nan 8.370 nan 0.000 0.471 76 I N 2.394 123.026 120.570 0.102 0.000 2.471 76 I HA 0.037 4.208 4.170 0.003 0.000 0.286 76 I C 1.458 177.619 176.117 0.075 0.000 1.079 76 I CA -0.028 61.337 61.300 0.109 0.000 1.398 76 I CB 0.660 38.705 38.000 0.075 0.000 1.403 76 I HN 0.369 nan 8.210 nan 0.000 0.530 77 I N 3.154 123.773 120.570 0.082 0.000 3.039 77 I HA 0.150 4.321 4.170 0.003 0.000 0.270 77 I C 0.706 176.855 176.117 0.054 0.000 1.150 77 I CA 1.040 62.375 61.300 0.058 0.000 1.448 77 I CB 0.084 38.115 38.000 0.052 0.000 1.197 77 I HN 0.611 nan 8.210 nan 0.000 0.450 78 D N -0.035 120.409 120.400 0.072 0.000 2.722 78 D HA 0.272 4.913 4.640 0.003 0.000 0.231 78 D C -1.709 174.655 176.300 0.107 0.000 1.218 78 D CA -0.333 53.713 54.000 0.077 0.000 0.753 78 D CB 2.927 43.767 40.800 0.067 0.000 1.471 78 D HN -0.052 nan 8.370 nan 0.000 0.455 79 I N 1.931 122.568 120.570 0.112 0.000 2.500 79 I HA 0.417 4.589 4.170 0.003 0.000 0.286 79 I C -1.511 174.727 176.117 0.202 0.000 1.063 79 I CA 0.001 61.389 61.300 0.146 0.000 1.062 79 I CB 1.403 39.444 38.000 0.067 0.000 1.223 79 I HN 0.217 nan 8.210 nan 0.000 0.435 80 S N 7.887 123.754 115.700 0.279 0.000 2.599 80 S HA 0.669 5.141 4.470 0.003 0.000 0.287 80 S C -2.789 171.986 174.600 0.291 0.000 1.105 80 S CA -1.084 57.281 58.200 0.276 0.000 0.899 80 S CB 2.299 65.609 63.200 0.182 0.000 1.100 80 S HN 0.484 nan 8.310 nan 0.000 0.482 81 P HA 0.348 nan 4.420 nan 0.000 0.281 81 P C -1.124 176.081 177.300 -0.158 0.000 1.249 81 P CA -0.596 62.302 63.100 -0.336 0.000 0.810 81 P CB 0.491 31.961 31.700 -0.383 0.000 1.008 82 M N 1.136 120.587 119.600 -0.249 0.000 2.235 82 M HA 0.344 4.825 4.480 0.003 0.000 0.351 82 M C 1.392 177.655 176.300 -0.062 0.000 1.178 82 M CA -0.017 55.241 55.300 -0.071 0.000 1.143 82 M CB 0.612 33.140 32.600 -0.120 0.000 1.530 82 M HN 0.414 nan 8.290 nan 0.000 0.461 86 T N -3.064 111.444 114.554 -0.077 0.000 3.044 86 T HA 0.586 4.938 4.350 0.003 0.000 0.260 86 T C 0.713 175.412 174.700 -0.002 0.000 1.019 86 T CA 0.467 62.557 62.100 -0.016 0.000 0.921 86 T CB 1.079 69.972 68.868 0.041 0.000 1.053 86 T HN 0.325 nan 8.240 nan 0.000 0.533 87 G N -0.136 108.569 108.800 -0.158 0.000 2.335 87 G HA2 0.468 4.430 3.960 0.003 0.000 0.291 87 G HA3 0.468 4.430 3.960 0.003 0.000 0.291 87 G C -2.349 172.267 174.900 -0.473 0.000 1.261 87 G CA -0.986 44.051 45.100 -0.105 0.000 0.871 87 G HN 0.171 nan 8.290 nan 0.000 0.491 88 Y N -1.205 119.051 120.300 -0.074 0.000 2.576 88 Y HA 0.703 5.255 4.550 0.003 0.000 0.346 88 Y C -0.840 174.957 175.900 -0.172 0.000 1.018 88 Y CA -0.772 57.273 58.100 -0.092 0.000 1.050 88 Y CB 2.175 40.623 38.460 -0.021 0.000 1.280 88 Y HN 0.554 nan 8.280 nan 0.000 0.474 89 Y N 2.027 122.461 120.300 0.224 0.000 2.341 89 Y HA 0.537 5.088 4.550 0.002 0.000 0.337 89 Y C -0.743 175.267 175.900 0.183 0.000 1.014 89 Y CA -0.897 57.311 58.100 0.179 0.000 1.111 89 Y CB 1.656 40.186 38.460 0.117 0.000 1.194 89 Y HN 0.404 nan 8.280 nan 0.000 0.462 90 L N 4.986 126.426 121.223 0.362 0.000 2.319 90 L HA 0.651 4.993 4.340 0.003 0.000 0.281 90 L C -1.557 175.483 176.870 0.283 0.000 1.005 90 L CA -0.674 54.322 54.840 0.260 0.000 0.828 90 L CB 1.187 43.355 42.059 0.183 0.000 1.227 90 L HN 0.370 nan 8.230 nan 0.000 0.415 91 V N 6.026 126.056 119.914 0.193 0.000 2.398 91 V HA 0.698 4.819 4.120 0.003 0.000 0.286 91 V C -0.154 176.024 176.094 0.140 0.000 1.026 91 V CA -0.354 62.034 62.300 0.146 0.000 0.868 91 V CB 1.656 33.522 31.823 0.072 0.000 0.982 91 V HN 0.683 nan 8.190 nan 0.000 0.443 92 V N 1.970 121.978 119.914 0.156 0.000 3.001 92 V HA 0.756 4.878 4.120 0.003 0.000 0.314 92 V C -0.184 175.998 176.094 0.146 0.000 1.099 92 V CA -0.632 61.765 62.300 0.163 0.000 0.989 92 V CB 2.153 34.081 31.823 0.175 0.000 1.040 92 V HN 0.661 nan 8.190 nan 0.000 0.434 93 S N 1.507 117.304 115.700 0.161 0.000 2.525 93 S HA 0.772 5.244 4.470 0.003 0.000 0.278 93 S C 0.322 175.038 174.600 0.193 0.000 1.234 93 S CA 0.832 59.116 58.200 0.139 0.000 1.058 93 S CB 0.219 63.483 63.200 0.107 0.000 0.983 93 S HN 2.630 nan 8.310 nan 0.000 0.495 94 G N 3.619 112.519 108.800 0.168 0.000 2.710 94 G HA2 -0.111 3.851 3.960 0.003 0.000 0.668 94 G HA3 -0.111 3.851 3.960 0.003 0.000 0.668 94 G C -1.189 173.836 174.900 0.208 0.000 1.320 94 G CA -0.790 44.433 45.100 0.205 0.000 0.860 94 G HN 0.627 nan 8.290 nan 0.000 0.538 95 E N 0.163 120.507 120.200 0.240 0.000 2.227 95 E HA 0.648 4.999 4.350 0.003 0.000 0.282 95 E C 0.319 177.054 176.600 0.225 0.000 1.015 95 E CA 0.331 56.853 56.400 0.204 0.000 0.823 95 E CB 1.730 31.534 29.700 0.174 0.000 1.081 95 E HN 0.775 nan 8.360 nan 0.000 0.396 96 T N 0.739 115.332 114.554 0.064 0.000 2.711 96 T HA 0.481 4.833 4.350 0.003 0.000 0.302 96 T C -1.175 173.506 174.700 -0.033 0.000 1.373 96 T CA -0.445 61.611 62.100 -0.074 0.000 1.000 96 T CB 1.497 69.944 68.868 -0.702 0.000 1.483 96 T HN 0.519 nan 8.240 nan 0.000 0.499 97 T N -0.724 113.769 114.554 -0.100 0.000 2.916 97 T HA 0.563 4.914 4.350 0.003 0.000 0.292 97 T C 1.190 175.814 174.700 -0.127 0.000 1.064 97 T CA -0.209 61.891 62.100 -0.001 0.000 1.011 97 T CB 1.417 70.310 68.868 0.042 0.000 1.152 97 T HN 0.392 nan 8.240 nan 0.000 0.510 98 S N 0.657 116.404 115.700 0.077 0.000 2.374 98 S HA -0.125 4.347 4.470 0.003 0.000 0.227 98 S C 2.449 176.998 174.600 -0.085 0.000 1.037 98 S CA 1.529 59.731 58.200 0.004 0.000 1.024 98 S CB -0.975 62.337 63.200 0.188 0.000 0.861 98 S HN 0.930 nan 8.310 nan 0.000 0.456 99 A N 1.073 123.877 122.820 -0.026 0.000 1.908 99 A HA -0.174 4.148 4.320 0.003 0.000 0.218 99 A C 2.054 179.609 177.584 -0.049 0.000 1.181 99 A CA 1.669 53.695 52.037 -0.019 0.000 0.627 99 A CB -0.537 18.470 19.000 0.012 0.000 0.818 99 A HN 0.555 nan 8.150 nan 0.000 0.445 100 E N -0.628 119.514 120.200 -0.098 0.000 2.072 100 E HA -0.111 4.241 4.350 0.003 0.000 0.190 100 E C 1.847 178.304 176.600 -0.238 0.000 0.982 100 E CA 0.787 57.119 56.400 -0.114 0.000 0.803 100 E CB -0.090 29.539 29.700 -0.118 0.000 0.755 100 E HN 0.514 nan 8.360 nan 0.000 0.453 101 I N 0.853 121.177 120.570 -0.410 0.000 2.264 101 I HA -0.225 3.947 4.170 0.003 0.000 0.248 101 I C 2.372 178.365 176.117 -0.206 0.000 1.111 101 I CA 0.921 61.942 61.300 -0.465 0.000 1.382 101 I CB -0.967 36.533 38.000 -0.833 0.000 1.060 101 I HN 0.062 nan 8.210 nan 0.000 0.418 102 V N 1.106 120.957 119.914 -0.105 0.000 2.407 102 V HA -0.267 3.855 4.120 0.003 0.000 0.248 102 V C 2.179 178.300 176.094 0.044 0.000 1.055 102 V CA 1.839 64.157 62.300 0.030 0.000 1.049 102 V CB -0.608 31.236 31.823 0.034 0.000 0.662 102 V HN 0.344 nan 8.190 nan 0.000 0.455 103 D N -0.298 120.122 120.400 0.033 0.000 2.117 103 D HA -0.127 4.515 4.640 0.003 0.000 0.198 103 D C 2.135 178.498 176.300 0.104 0.000 0.982 103 D CA 0.974 55.029 54.000 0.091 0.000 0.828 103 D CB -0.261 40.637 40.800 0.163 0.000 0.967 103 D HN 0.296 nan 8.370 nan 0.000 0.464 104 L N 0.556 121.825 121.223 0.076 0.000 2.012 104 L HA -0.163 4.179 4.340 0.003 0.000 0.210 104 L C 2.397 179.256 176.870 -0.018 0.000 1.073 104 L CA 1.051 55.939 54.840 0.081 0.000 0.748 104 L CB -0.253 41.800 42.059 -0.010 0.000 0.891 104 L HN 0.069 nan 8.230 nan 0.000 0.431 105 L N -0.489 120.701 121.223 -0.055 0.000 2.083 105 L HA -0.254 4.088 4.340 0.003 0.000 0.209 105 L C 2.538 179.372 176.870 -0.060 0.000 1.083 105 L CA 1.404 56.176 54.840 -0.114 0.000 0.752 105 L CB -0.510 41.445 42.059 -0.173 0.000 0.899 105 L HN 0.388 nan 8.230 nan 0.000 0.433 106 E N 0.360 120.582 120.200 0.036 0.000 2.051 106 E HA -0.248 4.104 4.350 0.003 0.000 0.192 106 E C 1.637 178.210 176.600 -0.045 0.000 0.991 106 E CA 1.544 57.974 56.400 0.050 0.000 0.799 106 E CB 0.119 29.858 29.700 0.066 0.000 0.748 106 E HN 0.414 nan 8.360 nan 0.000 0.449 107 D N -0.217 120.127 120.400 -0.092 0.000 2.144 107 D HA -0.116 4.526 4.640 0.003 0.000 0.199 107 D C 1.915 177.844 176.300 -0.618 0.000 0.984 107 D CA 1.353 55.207 54.000 -0.244 0.000 0.834 107 D CB -0.365 40.360 40.800 -0.125 0.000 0.955 107 D HN 0.200 nan 8.370 nan 0.000 0.465 108 T N 0.711 114.964 114.554 -0.502 0.000 2.701 108 T HA -0.073 4.279 4.350 0.003 0.000 0.263 108 T C 2.120 176.695 174.700 -0.208 0.000 1.040 108 T CA 0.910 62.758 62.100 -0.420 0.000 1.147 108 T CB -0.110 68.640 68.868 -0.195 0.000 0.865 108 T HN 0.124 nan 8.240 nan 0.000 0.426 109 M N 0.425 119.946 119.600 -0.133 0.000 2.319 109 M HA 0.018 4.499 4.480 0.003 0.000 0.265 109 M C 2.230 178.521 176.300 -0.014 0.000 1.068 109 M CA 1.205 56.477 55.300 -0.047 0.000 1.118 109 M CB -0.239 32.355 32.600 -0.009 0.000 1.395 109 M HN 0.107 nan 8.290 nan 0.000 0.435 110 K N 0.112 120.490 120.400 -0.038 0.000 2.147 110 K HA -0.191 4.130 4.320 0.003 0.000 0.205 110 K C 1.878 178.484 176.600 0.010 0.000 1.049 110 K CA 1.222 57.507 56.287 -0.004 0.000 0.936 110 K CB -0.044 32.451 32.500 -0.008 0.000 0.722 110 K HN 0.410 nan 8.250 nan 0.000 0.446 111 E N 0.429 120.625 120.200 -0.006 0.000 2.060 111 E HA -0.072 4.279 4.350 0.003 0.000 0.189 111 E C 1.917 178.557 176.600 0.067 0.000 0.974 111 E CA 0.634 57.072 56.400 0.062 0.000 0.808 111 E CB 0.034 29.825 29.700 0.152 0.000 0.768 111 E HN 0.253 nan 8.360 nan 0.000 0.453 112 A N 1.077 123.926 122.820 0.048 0.000 1.972 112 A HA -0.143 4.178 4.320 0.003 0.000 0.219 112 A C 2.338 179.951 177.584 0.049 0.000 1.169 112 A CA 1.586 53.659 52.037 0.061 0.000 0.635 112 A CB -0.838 18.186 19.000 0.040 0.000 0.810 112 A HN 0.319 nan 8.150 nan 0.000 0.446 113 V N -2.744 117.196 119.914 0.044 0.000 2.913 113 V HA -0.087 4.035 4.120 0.003 0.000 0.260 113 V C 1.574 177.692 176.094 0.040 0.000 1.098 113 V CA 1.834 64.162 62.300 0.046 0.000 1.121 113 V CB -0.653 31.203 31.823 0.055 0.000 0.714 113 V HN 0.431 nan 8.190 nan 0.000 0.487 114 E N 0.641 120.866 120.200 0.043 0.000 2.385 114 E HA 0.216 4.568 4.350 0.003 0.000 0.194 114 E C 1.028 177.649 176.600 0.035 0.000 1.013 114 E CA -0.025 56.399 56.400 0.039 0.000 0.866 114 E CB 0.025 29.752 29.700 0.045 0.000 0.832 114 E HN 0.525 nan 8.360 nan 0.000 0.500 115 I N 2.263 122.856 120.570 0.039 0.000 2.815 115 I HA -0.087 4.085 4.170 0.003 0.000 0.291 115 I C 1.541 177.657 176.117 -0.002 0.000 1.209 115 I CA 0.886 62.201 61.300 0.025 0.000 1.431 115 I CB 0.437 38.451 38.000 0.023 0.000 1.351 115 I HN 0.007 nan 8.210 nan 0.000 0.585 116 T N 0.656 115.201 114.554 -0.015 0.000 2.975 116 T HA 0.195 4.546 4.350 0.003 0.000 0.257 116 T C 0.402 175.070 174.700 -0.052 0.000 1.003 116 T CA -0.286 61.799 62.100 -0.026 0.000 0.932 116 T CB 0.473 69.332 68.868 -0.015 0.000 1.087 116 T HN 0.633 nan 8.240 nan 0.000 0.512 117 E N 1.249 121.405 120.200 -0.073 0.000 2.255 117 E HA 0.435 4.787 4.350 0.003 0.000 0.256 117 E C -0.908 175.592 176.600 -0.168 0.000 0.887 117 E CA -0.827 55.508 56.400 -0.109 0.000 0.782 117 E CB 1.308 30.952 29.700 -0.093 0.000 1.214 117 E HN 0.357 nan 8.360 nan 0.000 0.417 118 I N 5.993 126.438 120.570 -0.208 0.000 2.828 118 I HA -0.028 4.143 4.170 0.003 0.000 0.292 118 I C -1.965 173.967 176.117 -0.308 0.000 1.206 118 I CA -1.089 60.040 61.300 -0.285 0.000 1.420 118 I CB -0.053 37.679 38.000 -0.447 0.000 1.368 118 I HN 0.342 nan 8.210 nan 0.000 0.556 119 P HA 0.056 nan 4.420 nan 0.000 0.267 119 P C 0.287 177.464 177.300 -0.204 0.000 1.209 119 P CA 0.249 63.044 63.100 -0.510 0.000 0.763 119 P CB 0.892 31.881 31.700 -1.183 0.000 0.816 120 A N 3.357 126.079 122.820 -0.164 0.000 2.860 120 A HA -0.143 4.179 4.320 0.003 0.000 0.267 120 A C 0.993 178.610 177.584 0.054 0.000 1.421 120 A CA 0.806 52.818 52.037 -0.041 0.000 0.831 120 A CB -2.249 16.710 19.000 -0.068 0.000 1.041 120 A HN 0.644 nan 8.150 nan 0.000 0.623 121 A N 0.216 122.979 122.820 -0.095 0.000 3.168 121 A HA 0.534 4.855 4.320 0.003 0.000 0.260 121 A C 0.331 177.879 177.584 -0.061 0.000 1.598 121 A CA 0.433 52.355 52.037 -0.191 0.000 1.285 121 A CB -1.099 17.499 19.000 -0.671 0.000 1.149 121 A HN 1.472 nan 8.150 nan 0.000 0.630 122 N N -2.239 116.475 118.700 0.024 0.000 2.571 122 N HA 0.314 5.056 4.740 0.003 0.000 0.273 122 N C 0.205 175.751 175.510 0.060 0.000 1.340 122 N CA -0.864 52.203 53.050 0.027 0.000 0.789 122 N CB 0.637 39.126 38.487 0.004 0.000 1.514 122 N HN 0.057 nan 8.380 nan 0.000 0.499 123 E N -0.430 119.798 120.200 0.047 0.000 2.265 123 E HA -0.206 4.145 4.350 0.003 0.000 0.196 123 E C 0.975 177.603 176.600 0.048 0.000 0.996 123 E CA 0.842 57.273 56.400 0.052 0.000 0.832 123 E CB 0.041 29.763 29.700 0.037 0.000 0.756 123 E HN 0.616 nan 8.360 nan 0.000 0.491 124 K N 0.928 121.350 120.400 0.038 0.000 2.167 124 K HA -0.097 4.225 4.320 0.003 0.000 0.203 124 K C 1.581 178.204 176.600 0.039 0.000 1.052 124 K CA 0.907 57.214 56.287 0.032 0.000 0.956 124 K CB 0.288 32.801 32.500 0.021 0.000 0.735 124 K HN 0.054 nan 8.250 nan 0.000 0.451 125 Q N -0.566 119.263 119.800 0.048 0.000 2.247 125 Q HA 0.136 4.478 4.340 0.003 0.000 0.211 125 Q C -0.209 175.847 176.000 0.094 0.000 0.861 125 Q CA -0.338 55.495 55.803 0.051 0.000 0.949 125 Q CB 1.149 29.905 28.738 0.029 0.000 1.115 125 Q HN 0.182 nan 8.270 nan 0.000 0.507 126 C N -1.175 118.208 119.300 0.138 0.000 2.797 126 C HA 0.673 5.135 4.460 0.003 0.000 0.306 126 C C 1.568 176.664 174.990 0.177 0.000 1.207 126 C CA -0.411 58.748 59.018 0.235 0.000 1.507 126 C CB 1.344 29.294 27.740 0.349 0.000 2.028 126 C HN 0.563 nan 8.230 nan 0.000 0.475 127 G N 1.268 110.174 108.800 0.177 0.000 2.650 127 G HA2 0.130 4.092 3.960 0.003 0.000 0.214 127 G HA3 0.130 4.092 3.960 0.003 0.000 0.214 127 G C 0.539 175.483 174.900 0.074 0.000 1.136 127 G CA 0.640 45.796 45.100 0.092 0.000 0.789 127 G HN 0.801 nan 8.290 nan 0.000 0.536 128 Q N -0.696 119.187 119.800 0.137 0.000 3.976 128 Q HA 0.452 4.794 4.340 0.003 0.000 0.198 128 Q C 1.107 177.214 176.000 0.179 0.000 0.817 128 Q CA 0.027 55.891 55.803 0.101 0.000 0.819 128 Q CB 0.396 29.130 28.738 -0.006 0.000 1.556 128 Q HN 0.127 nan 8.270 nan 0.000 0.416 129 A N 1.480 124.405 122.820 0.176 0.000 1.997 129 A HA -0.242 4.080 4.320 0.003 0.000 0.221 129 A C 1.600 179.305 177.584 0.203 0.000 1.172 129 A CA 1.746 53.905 52.037 0.203 0.000 0.645 129 A CB -0.055 19.016 19.000 0.117 0.000 0.813 129 A HN 0.591 nan 8.150 nan 0.000 0.454 130 K N -1.425 119.039 120.400 0.107 0.000 2.296 130 K HA 0.096 4.418 4.320 0.003 0.000 0.200 130 K C 0.363 176.986 176.600 0.039 0.000 1.048 130 K CA 0.287 56.616 56.287 0.069 0.000 0.966 130 K CB -0.069 32.452 32.500 0.035 0.000 0.754 130 K HN 0.378 nan 8.250 nan 0.000 0.466 131 L N 2.420 123.637 121.223 -0.010 0.000 2.466 131 L HA 0.139 4.481 4.340 0.003 0.000 0.248 131 L C -1.124 175.601 176.870 -0.242 0.000 1.240 131 L CA 0.216 55.024 54.840 -0.054 0.000 1.180 131 L CB -0.521 41.525 42.059 -0.021 0.000 1.413 131 L HN 0.087 nan 8.230 nan 0.000 0.406 132 H N 1.126 120.173 119.070 -0.038 0.000 2.949 132 H HA 0.548 5.105 4.556 0.003 0.000 0.356 132 H C -1.224 174.053 175.328 -0.086 0.000 1.212 132 H CA -0.783 55.182 56.048 -0.137 0.000 1.136 132 H CB 2.340 31.957 29.762 -0.241 0.000 1.869 132 H HN 0.184 nan 8.280 nan 0.000 0.556 133 D N 1.859 122.297 120.400 0.063 0.000 2.491 133 D HA -0.012 4.630 4.640 0.003 0.000 0.232 133 D C 0.355 176.655 176.300 0.001 0.000 1.334 133 D CA -0.434 53.576 54.000 0.018 0.000 0.909 133 D CB 0.460 41.264 40.800 0.007 0.000 1.513 133 D HN 0.237 nan 8.370 nan 0.000 0.514 134 L N 2.609 123.819 121.223 -0.021 0.000 2.079 134 L HA -0.054 4.287 4.340 0.003 0.000 0.210 134 L C 1.785 178.649 176.870 -0.010 0.000 1.081 134 L CA 1.994 56.815 54.840 -0.033 0.000 0.752 134 L CB -0.174 41.853 42.059 -0.053 0.000 0.896 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 E N -0.347 119.851 120.200 -0.004 0.000 2.077 135 E HA -0.132 4.220 4.350 0.003 0.000 0.193 135 E C 2.103 178.712 176.600 0.015 0.000 0.989 135 E CA 1.158 57.562 56.400 0.007 0.000 0.800 135 E CB -0.643 29.061 29.700 0.005 0.000 0.746 135 E HN 0.627 nan 8.360 nan 0.000 0.452 136 G N 1.337 110.142 108.800 0.009 0.000 2.421 136 G HA2 -0.242 3.720 3.960 0.003 0.000 0.216 136 G HA3 -0.242 3.720 3.960 0.003 0.000 0.216 136 G C 1.771 176.682 174.900 0.018 0.000 1.171 136 G CA 1.480 46.586 45.100 0.009 0.000 0.775 136 G HN 0.393 nan 8.290 nan 0.000 0.543 137 A N 0.840 123.667 122.820 0.012 0.000 1.908 137 A HA -0.071 4.251 4.320 0.003 0.000 0.218 137 A C 2.314 179.927 177.584 0.048 0.000 1.181 137 A CA 2.091 54.136 52.037 0.013 0.000 0.627 137 A CB -0.380 18.619 19.000 -0.001 0.000 0.818 137 A HN 0.404 nan 8.150 nan 0.000 0.445 138 K N -0.988 119.441 120.400 0.047 0.000 2.148 138 K HA -0.105 4.216 4.320 0.003 0.000 0.204 138 K C 2.361 179.024 176.600 0.105 0.000 1.050 138 K CA 1.117 57.446 56.287 0.070 0.000 0.942 138 K CB -0.163 32.366 32.500 0.048 0.000 0.724 138 K HN 0.464 nan 8.250 nan 0.000 0.446 139 R N 1.045 121.600 120.500 0.091 0.000 2.083 139 R HA -0.119 4.223 4.340 0.003 0.000 0.237 139 R C 2.098 178.515 176.300 0.195 0.000 1.137 139 R CA 1.177 57.343 56.100 0.110 0.000 0.951 139 R CB -0.116 30.221 30.300 0.061 0.000 0.851 139 R HN 0.115 nan 8.270 nan 0.000 0.434 140 L N 0.409 121.752 121.223 0.201 0.000 2.131 140 L HA -0.156 4.186 4.340 0.003 0.000 0.210 140 L C 2.441 179.654 176.870 0.572 0.000 1.092 140 L CA 1.545 56.611 54.840 0.377 0.000 0.759 140 L CB -0.727 41.466 42.059 0.223 0.000 0.903 140 L HN 0.399 nan 8.230 nan 0.000 0.435 141 M N -1.254 118.570 119.600 0.373 0.000 2.200 141 M HA -0.150 4.332 4.480 0.003 0.000 0.265 141 M C 2.342 178.829 176.300 0.312 0.000 1.066 141 M CA 1.337 56.849 55.300 0.354 0.000 1.127 141 M CB -0.234 32.480 32.600 0.189 0.000 1.379 141 M HN 0.151 nan 8.290 nan 0.000 0.420 142 R N -0.546 120.106 120.500 0.253 0.000 2.090 142 R HA -0.111 4.231 4.340 0.003 0.000 0.228 142 R C 2.092 178.529 176.300 0.228 0.000 1.110 142 R CA 1.273 57.489 56.100 0.193 0.000 0.973 142 R CB -0.400 29.989 30.300 0.149 0.000 0.869 142 R HN 0.292 nan 8.270 nan 0.000 0.440 143 F N 0.730 120.770 119.950 0.151 0.000 2.171 143 F HA -0.244 4.285 4.527 0.002 0.000 0.300 143 F C 2.073 177.931 175.800 0.098 0.000 1.090 143 F CA 1.236 59.309 58.000 0.121 0.000 1.293 143 F CB -0.286 38.814 39.000 0.168 0.000 1.013 143 F HN 0.117 nan 8.300 nan 0.000 0.486 144 W N 1.259 122.514 121.300 -0.076 0.000 2.380 144 W HA -0.177 4.484 4.660 0.002 0.000 0.317 144 W C 1.938 178.299 176.519 -0.264 0.000 1.196 144 W CA 1.713 58.862 57.345 -0.327 0.000 1.307 144 W CB -0.839 28.480 29.460 -0.234 0.000 1.157 144 W HN 0.032 nan 8.180 nan 0.000 0.483 145 L N 1.856 123.152 121.223 0.121 0.000 2.447 145 L HA -0.224 4.117 4.340 0.003 0.000 0.225 145 L C 2.558 179.375 176.870 -0.088 0.000 1.148 145 L CA 1.567 56.431 54.840 0.041 0.000 0.808 145 L CB -0.797 41.321 42.059 0.098 0.000 0.928 145 L HN 0.019 nan 8.230 nan 0.000 0.448 146 S N -2.165 113.449 115.700 -0.143 0.000 2.603 146 S HA 0.026 4.498 4.470 0.003 0.000 0.220 146 S C 0.904 175.360 174.600 -0.241 0.000 0.967 146 S CA -0.236 57.876 58.200 -0.147 0.000 0.920 146 S CB -0.024 63.119 63.200 -0.094 0.000 0.773 146 S HN 0.267 nan 8.310 nan 0.000 0.529 147 Q N 2.000 121.569 119.800 -0.386 0.000 2.260 147 Q HA 0.412 4.753 4.340 0.003 0.000 0.242 147 Q C -0.908 174.912 176.000 -0.301 0.000 0.932 147 Q CA -0.348 55.203 55.803 -0.421 0.000 0.891 147 Q CB 0.437 28.765 28.738 -0.682 0.000 1.222 147 Q HN 0.299 nan 8.270 nan 0.000 0.453 148 D N 1.268 121.526 120.400 -0.237 0.000 2.304 148 D HA 0.074 4.716 4.640 0.003 0.000 0.250 148 D C 0.953 177.146 176.300 -0.178 0.000 1.107 148 D CA -0.141 53.761 54.000 -0.164 0.000 0.885 148 D CB 1.028 41.758 40.800 -0.117 0.000 1.192 148 D HN 0.277 nan 8.370 nan 0.000 0.436 149 K N 1.771 122.093 120.400 -0.129 0.000 2.074 149 K HA -0.216 4.106 4.320 0.003 0.000 0.209 149 K C 1.708 178.254 176.600 -0.089 0.000 1.048 149 K CA 1.341 57.565 56.287 -0.106 0.000 0.926 149 K CB 0.062 32.530 32.500 -0.055 0.000 0.713 149 K HN 0.583 nan 8.250 nan 0.000 0.444 150 E N 0.848 121.006 120.200 -0.070 0.000 2.153 150 E HA -0.203 4.148 4.350 0.003 0.000 0.194 150 E C 1.674 178.234 176.600 -0.066 0.000 0.988 150 E CA 0.949 57.318 56.400 -0.052 0.000 0.811 150 E CB -0.041 29.635 29.700 -0.039 0.000 0.746 150 E HN 0.167 nan 8.360 nan 0.000 0.466 151 E N 1.200 121.340 120.200 -0.101 0.000 2.072 151 E HA -0.057 4.295 4.350 0.003 0.000 0.190 151 E C 2.303 178.824 176.600 -0.132 0.000 0.982 151 E CA 0.668 57.000 56.400 -0.113 0.000 0.803 151 E CB -0.245 29.367 29.700 -0.146 0.000 0.755 151 E HN 0.380 nan 8.360 nan 0.000 0.453 152 L N 0.404 121.507 121.223 -0.200 0.000 2.187 152 L HA -0.151 4.191 4.340 0.003 0.000 0.213 152 L C 2.260 179.098 176.870 -0.053 0.000 1.100 152 L CA 0.710 55.419 54.840 -0.219 0.000 0.765 152 L CB -0.309 41.546 42.059 -0.339 0.000 0.904 152 L HN 0.085 nan 8.230 nan 0.000 0.437 153 L N -0.720 120.478 121.223 -0.041 0.000 2.554 153 L HA -0.019 4.323 4.340 0.003 0.000 0.226 153 L C 0.663 177.525 176.870 -0.014 0.000 1.137 153 L CA 0.348 55.188 54.840 -0.000 0.000 0.863 153 L CB -0.103 41.958 42.059 0.003 0.000 0.985 153 L HN 0.093 nan 8.230 nan 0.000 0.451 154 K N 0.327 120.708 120.400 -0.033 0.000 2.244 154 K HA 0.161 4.483 4.320 0.003 0.000 0.263 154 K C 1.046 177.571 176.600 -0.125 0.000 1.103 154 K CA -0.333 55.930 56.287 -0.040 0.000 0.966 154 K CB 1.560 34.050 32.500 -0.017 0.000 1.429 154 K HN -0.123 nan 8.250 nan 0.000 0.434 155 V N 1.936 121.679 119.914 -0.286 0.000 2.469 155 V HA -0.218 3.903 4.120 0.003 0.000 0.251 155 V C 0.886 176.449 176.094 -0.885 0.000 1.064 155 V CA 1.724 63.529 62.300 -0.825 0.000 1.066 155 V CB -0.400 30.756 31.823 -1.111 0.000 0.667 155 V HN 0.610 nan 8.190 nan 0.000 0.461 156 F N -0.337 119.517 119.950 -0.160 0.000 2.772 156 F HA 0.594 5.123 4.527 0.003 0.000 0.302 156 F C 1.165 176.939 175.800 -0.043 0.000 1.136 156 F CA 0.360 58.303 58.000 -0.094 0.000 1.322 156 F CB 0.232 39.182 39.000 -0.084 0.000 0.967 156 F HN 0.224 nan 8.300 nan 0.000 0.513 157 G N 0.000 108.837 108.800 0.061 0.000 5.446 157 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 157 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 157 G CA 0.000 45.131 45.100 0.052 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925