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 1wwr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGKEYFLKVA LREAKRAFEK GEVPVGAIIV KEGEIISKAH NSVEELKDPT DATA SEQUENCE AHAEMLAIKE ACRRLNTKYL EGCELYVTLE PCIMCSYALV LSRIEKVIFS DATA SEQUENCE ALDKKHGGVV SVFNILDEPT LNHRVKWEYY PLEEASELLS EFFKKLRNNI DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.105 176.300 -0.324 0.000 1.140 1 M CA 0.000 54.971 55.300 -0.548 0.000 0.988 1 M CB 0.000 32.039 32.600 -0.934 0.000 1.302 2 G N 1.278 109.971 108.800 -0.180 0.000 2.509 2 G HA2 0.412 4.373 3.960 0.001 0.000 0.269 2 G HA3 0.412 4.373 3.960 0.001 0.000 0.269 2 G C 0.462 175.335 174.900 -0.045 0.000 1.416 2 G CA -0.466 44.603 45.100 -0.053 0.000 1.052 2 G HN 0.661 nan 8.290 nan 0.000 0.542 3 K N -0.562 119.830 120.400 -0.014 0.000 2.097 3 K HA -0.081 4.240 4.320 0.001 0.000 0.206 3 K C 2.209 178.644 176.600 -0.275 0.000 1.049 3 K CA 1.476 57.736 56.287 -0.046 0.000 0.933 3 K CB -0.024 32.349 32.500 -0.211 0.000 0.717 3 K HN 0.591 nan 8.250 nan 0.000 0.442 4 E N 0.368 120.370 120.200 -0.330 0.000 2.077 4 E HA -0.234 4.117 4.350 0.001 0.000 0.193 4 E C 1.905 178.402 176.600 -0.171 0.000 0.989 4 E CA 1.056 57.315 56.400 -0.236 0.000 0.800 4 E CB -0.105 29.560 29.700 -0.059 0.000 0.746 4 E HN 0.366 nan 8.360 nan 0.000 0.452 5 Y N -0.167 119.948 120.300 -0.307 0.000 2.114 5 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 5 Y C 1.728 177.388 175.900 -0.401 0.000 1.143 5 Y CA 1.940 59.808 58.100 -0.387 0.000 1.135 5 Y CB -0.317 37.801 38.460 -0.569 0.000 0.980 5 Y HN 0.037 nan 8.280 nan 0.000 0.499 6 F N -0.003 119.696 119.950 -0.419 0.000 2.186 6 F HA -0.170 4.358 4.527 0.000 0.000 0.299 6 F C 2.170 177.685 175.800 -0.474 0.000 1.090 6 F CA 1.157 58.774 58.000 -0.639 0.000 1.307 6 F CB -0.906 37.370 39.000 -1.207 0.000 1.019 6 F HN 0.071 nan 8.300 nan 0.000 0.489 7 L N -0.641 120.486 121.223 -0.161 0.000 2.141 7 L HA -0.206 4.135 4.340 0.001 0.000 0.209 7 L C 2.389 179.215 176.870 -0.073 0.000 1.094 7 L CA 1.105 55.936 54.840 -0.014 0.000 0.763 7 L CB -0.490 41.577 42.059 0.012 0.000 0.908 7 L HN -0.019 nan 8.230 nan 0.000 0.437 8 K N -0.218 120.076 120.400 -0.177 0.000 2.097 8 K HA -0.094 4.226 4.320 0.001 0.000 0.205 8 K C 1.897 178.374 176.600 -0.204 0.000 1.050 8 K CA 0.932 57.109 56.287 -0.183 0.000 0.938 8 K CB -0.337 32.021 32.500 -0.236 0.000 0.718 8 K HN 0.027 nan 8.250 nan 0.000 0.442 9 V N 0.503 120.237 119.914 -0.301 0.000 2.358 9 V HA -0.224 3.896 4.120 0.001 0.000 0.246 9 V C 2.185 178.232 176.094 -0.079 0.000 1.047 9 V CA 1.949 64.117 62.300 -0.219 0.000 1.035 9 V CB -0.736 30.944 31.823 -0.238 0.000 0.658 9 V HN 0.367 nan 8.190 nan 0.000 0.452 10 A N -0.284 122.515 122.820 -0.035 0.000 1.933 10 A HA -0.112 4.209 4.320 0.001 0.000 0.218 10 A C 2.111 179.707 177.584 0.020 0.000 1.175 10 A CA 1.318 53.374 52.037 0.032 0.000 0.628 10 A CB -0.441 18.615 19.000 0.094 0.000 0.814 10 A HN 0.397 nan 8.150 nan 0.000 0.444 11 L N -0.493 120.725 121.223 -0.008 0.000 2.275 11 L HA -0.082 4.258 4.340 0.001 0.000 0.215 11 L C 2.385 179.238 176.870 -0.028 0.000 1.119 11 L CA 1.270 56.102 54.840 -0.014 0.000 0.790 11 L CB -1.108 40.935 42.059 -0.027 0.000 0.919 11 L HN 0.374 nan 8.230 nan 0.000 0.443 12 R N -0.167 120.311 120.500 -0.036 0.000 2.115 12 R HA -0.064 4.276 4.340 0.001 0.000 0.226 12 R C 1.915 178.205 176.300 -0.017 0.000 1.100 12 R CA 0.487 56.566 56.100 -0.034 0.000 0.980 12 R CB -0.247 30.029 30.300 -0.039 0.000 0.875 12 R HN 0.354 nan 8.270 nan 0.000 0.445 13 E N 0.796 121.001 120.200 0.008 0.000 2.152 13 E HA 0.001 4.352 4.350 0.001 0.000 0.192 13 E C 1.879 178.491 176.600 0.020 0.000 0.983 13 E CA 1.058 57.482 56.400 0.041 0.000 0.818 13 E CB -0.047 29.712 29.700 0.098 0.000 0.758 13 E HN 0.230 nan 8.360 nan 0.000 0.467 14 A N 1.649 124.481 122.820 0.020 0.000 1.898 14 A HA -0.199 4.121 4.320 0.001 0.000 0.216 14 A C 2.155 179.743 177.584 0.007 0.000 1.181 14 A CA 1.796 53.841 52.037 0.014 0.000 0.620 14 A CB -0.377 18.627 19.000 0.007 0.000 0.819 14 A HN 0.161 nan 8.150 nan 0.000 0.442 15 K N -0.345 120.046 120.400 -0.015 0.000 2.057 15 K HA -0.184 4.136 4.320 0.001 0.000 0.207 15 K C 2.309 178.916 176.600 0.010 0.000 1.049 15 K CA 1.573 57.853 56.287 -0.012 0.000 0.931 15 K CB -0.227 32.246 32.500 -0.045 0.000 0.714 15 K HN 0.414 nan 8.250 nan 0.000 0.440 16 R N 0.064 120.523 120.500 -0.068 0.000 2.081 16 R HA -0.129 4.212 4.340 0.001 0.000 0.235 16 R C 2.174 178.317 176.300 -0.261 0.000 1.131 16 R CA 1.393 57.399 56.100 -0.156 0.000 0.960 16 R CB -0.319 29.847 30.300 -0.224 0.000 0.856 16 R HN 0.324 nan 8.270 nan 0.000 0.436 17 A N 0.343 122.982 122.820 -0.302 0.000 1.902 17 A HA -0.205 4.115 4.320 0.001 0.000 0.217 17 A C 1.996 179.551 177.584 -0.048 0.000 1.181 17 A CA 1.321 53.215 52.037 -0.238 0.000 0.623 17 A CB -0.819 18.147 19.000 -0.057 0.000 0.818 17 A HN 0.503 nan 8.150 nan 0.000 0.443 18 F N 0.871 120.761 119.950 -0.101 0.000 2.126 18 F HA -0.196 4.332 4.527 0.000 0.000 0.299 18 F C 2.259 178.062 175.800 0.004 0.000 1.096 18 F CA 2.295 60.285 58.000 -0.017 0.000 1.255 18 F CB -0.167 38.828 39.000 -0.009 0.000 0.997 18 F HN 0.360 nan 8.300 nan 0.000 0.479 19 E N -0.293 120.018 120.200 0.186 0.000 2.204 19 E HA -0.192 4.158 4.350 0.001 0.000 0.194 19 E C 1.537 178.138 176.600 0.002 0.000 0.989 19 E CA 1.041 57.499 56.400 0.098 0.000 0.824 19 E CB -0.113 29.630 29.700 0.072 0.000 0.756 19 E HN 0.425 nan 8.360 nan 0.000 0.477 20 K N -0.533 119.846 120.400 -0.035 0.000 2.417 20 K HA 0.112 4.433 4.320 0.001 0.000 0.196 20 K C 0.669 177.258 176.600 -0.019 0.000 1.023 20 K CA 0.388 56.658 56.287 -0.027 0.000 1.122 20 K CB 0.893 33.373 32.500 -0.032 0.000 0.850 20 K HN 0.195 nan 8.250 nan 0.000 0.521 21 G N 1.649 110.417 108.800 -0.052 0.000 2.136 21 G HA2 -0.218 3.742 3.960 0.001 0.000 0.242 21 G HA3 -0.218 3.742 3.960 0.001 0.000 0.242 21 G C -0.274 174.648 174.900 0.037 0.000 0.989 21 G CA -0.028 45.055 45.100 -0.028 0.000 0.682 21 G HN 0.246 nan 8.290 nan 0.000 0.522 22 E N -0.530 119.663 120.200 -0.012 0.000 2.239 22 E HA 0.529 4.880 4.350 0.001 0.000 0.261 22 E C 0.672 177.091 176.600 -0.301 0.000 1.016 22 E CA -0.888 55.482 56.400 -0.049 0.000 0.882 22 E CB 1.777 31.481 29.700 0.006 0.000 1.190 22 E HN 0.110 nan 8.360 nan 0.000 0.415 23 V N 3.831 123.455 119.914 -0.485 0.000 2.599 23 V HA 0.027 4.147 4.120 0.001 0.000 0.300 23 V C -1.792 173.991 176.094 -0.518 0.000 1.034 23 V CA -0.729 60.977 62.300 -0.990 0.000 1.115 23 V CB 0.250 31.729 31.823 -0.574 0.000 0.934 23 V HN 0.478 nan 8.190 nan 0.000 0.485 24 P HA 0.190 nan 4.420 nan 0.000 0.244 24 P C -0.746 176.504 177.300 -0.084 0.000 1.769 24 P CA 0.164 63.198 63.100 -0.110 0.000 1.102 24 P CB 0.279 32.050 31.700 0.118 0.000 1.937 25 V N 2.104 121.975 119.914 -0.071 0.000 2.588 25 V HA 0.755 4.875 4.120 0.001 0.000 0.304 25 V C 0.669 176.783 176.094 0.034 0.000 1.042 25 V CA -0.554 61.727 62.300 -0.030 0.000 0.877 25 V CB 2.252 34.030 31.823 -0.075 0.000 0.996 25 V HN 0.467 nan 8.190 nan 0.000 0.425 26 G N 2.256 111.088 108.800 0.053 0.000 2.481 26 G HA2 0.883 4.844 3.960 0.001 0.000 0.315 26 G HA3 0.883 4.844 3.960 0.001 0.000 0.315 26 G C -1.058 173.893 174.900 0.086 0.000 1.231 26 G CA -0.322 44.828 45.100 0.083 0.000 0.968 26 G HN 1.205 nan 8.290 nan 0.000 0.482 27 A N 0.542 123.416 122.820 0.089 0.000 2.549 27 A HA 0.823 5.144 4.320 0.001 0.000 0.297 27 A C -0.789 176.850 177.584 0.092 0.000 1.061 27 A CA -0.621 51.475 52.037 0.098 0.000 0.690 27 A CB 1.333 20.381 19.000 0.079 0.000 1.287 27 A HN 1.706 nan 8.150 nan 0.000 0.402 28 I N -0.918 119.721 120.570 0.116 0.000 2.894 28 I HA 0.745 4.916 4.170 0.001 0.000 0.302 28 I C -1.491 174.685 176.117 0.099 0.000 1.188 28 I CA -1.047 60.309 61.300 0.092 0.000 1.014 28 I CB 1.991 40.040 38.000 0.082 0.000 1.242 28 I HN 0.408 nan 8.210 nan 0.000 0.430 29 I N 4.834 125.434 120.570 0.051 0.000 2.404 29 I HA 0.545 4.716 4.170 0.001 0.000 0.293 29 I C -0.345 175.763 176.117 -0.015 0.000 0.992 29 I CA -0.793 60.525 61.300 0.030 0.000 1.149 29 I CB 1.905 39.914 38.000 0.016 0.000 1.315 29 I HN 0.402 nan 8.210 nan 0.000 0.446 30 V N 6.273 126.160 119.914 -0.046 0.000 2.680 30 V HA 0.502 4.623 4.120 0.001 0.000 0.309 30 V C -0.190 175.857 176.094 -0.078 0.000 1.052 30 V CA -0.867 61.342 62.300 -0.152 0.000 0.908 30 V CB 2.700 34.234 31.823 -0.482 0.000 1.001 30 V HN 0.658 nan 8.190 nan 0.000 0.431 31 K N 2.669 123.036 120.400 -0.055 0.000 2.578 31 K HA 0.402 4.723 4.320 0.001 0.000 0.250 31 K C -0.296 176.304 176.600 0.001 0.000 0.955 31 K CA -0.412 55.865 56.287 -0.016 0.000 0.825 31 K CB 1.073 33.571 32.500 -0.003 0.000 1.151 31 K HN 0.818 nan 8.250 nan 0.000 0.432 32 E N 2.534 122.742 120.200 0.015 0.000 2.228 32 E HA -0.279 4.072 4.350 0.001 0.000 0.213 32 E C 0.487 177.120 176.600 0.056 0.000 1.282 32 E CA 0.679 57.100 56.400 0.035 0.000 0.707 32 E CB -1.497 28.220 29.700 0.029 0.000 1.150 32 E HN 1.171 nan 8.360 nan 0.000 0.362 33 G N 0.333 109.181 108.800 0.080 0.000 2.184 33 G HA2 -0.397 3.564 3.960 0.001 0.000 0.264 33 G HA3 -0.397 3.564 3.960 0.001 0.000 0.264 33 G C 0.074 175.086 174.900 0.187 0.000 0.975 33 G CA 0.709 45.918 45.100 0.182 0.000 0.642 33 G HN 0.467 nan 8.290 nan 0.000 0.536 34 E N -0.003 120.245 120.200 0.080 0.000 2.175 34 E HA 0.580 4.930 4.350 0.001 0.000 0.278 34 E C 0.354 176.975 176.600 0.035 0.000 0.969 34 E CA -0.970 55.477 56.400 0.078 0.000 0.796 34 E CB 0.646 30.375 29.700 0.049 0.000 1.104 34 E HN 0.295 nan 8.360 nan 0.000 0.395 35 I N 6.200 126.822 120.570 0.086 0.000 2.436 35 I HA -0.017 4.153 4.170 0.001 0.000 0.289 35 I C 0.933 177.070 176.117 0.034 0.000 1.083 35 I CA -0.308 61.021 61.300 0.049 0.000 1.372 35 I CB 0.556 38.629 38.000 0.122 0.000 1.408 35 I HN 0.650 nan 8.210 nan 0.000 0.516 36 I N 3.773 124.349 120.570 0.011 0.000 2.494 36 I HA 0.004 4.175 4.170 0.001 0.000 0.250 36 I C 1.097 177.225 176.117 0.018 0.000 1.112 36 I CA 1.041 62.350 61.300 0.014 0.000 1.438 36 I CB -0.745 37.258 38.000 0.005 0.000 1.111 36 I HN 0.645 nan 8.210 nan 0.000 0.431 37 S N 0.488 116.200 115.700 0.020 0.000 2.579 37 S HA 0.667 5.138 4.470 0.001 0.000 0.272 37 S C -0.797 173.823 174.600 0.033 0.000 1.141 37 S CA -0.894 57.320 58.200 0.023 0.000 0.843 37 S CB 3.194 66.403 63.200 0.015 0.000 1.122 37 S HN 0.116 nan 8.310 nan 0.000 0.468 38 K N 0.195 120.616 120.400 0.035 0.000 2.498 38 K HA 0.873 5.193 4.320 0.001 0.000 0.254 38 K C -1.073 175.552 176.600 0.041 0.000 0.933 38 K CA -0.884 55.431 56.287 0.048 0.000 0.806 38 K CB 2.392 34.925 32.500 0.055 0.000 1.301 38 K HN 1.038 nan 8.250 nan 0.000 0.432 39 A N 1.299 124.148 122.820 0.049 0.000 2.586 39 A HA 0.709 5.030 4.320 0.001 0.000 0.290 39 A C -1.946 175.674 177.584 0.060 0.000 1.086 39 A CA -0.797 51.246 52.037 0.009 0.000 0.665 39 A CB 1.115 20.093 19.000 -0.036 0.000 1.279 39 A HN 0.975 nan 8.150 nan 0.000 0.423 40 H N -0.729 118.351 119.070 0.016 0.000 2.985 40 H HA 0.677 5.233 4.556 0.001 0.000 0.360 40 H C -0.473 174.855 175.328 0.001 0.000 1.221 40 H CA -0.466 55.586 56.048 0.006 0.000 1.121 40 H CB 0.838 30.603 29.762 0.004 0.000 1.854 40 H HN 0.694 nan 8.280 nan 0.000 0.551 41 N N 0.393 119.153 118.700 0.101 0.000 2.411 41 N HA 0.052 4.792 4.740 0.001 0.000 0.265 41 N C -0.497 175.066 175.510 0.088 0.000 1.266 41 N CA 0.342 53.413 53.050 0.035 0.000 0.889 41 N CB 0.343 38.804 38.487 -0.043 0.000 1.069 41 N HN 0.583 nan 8.380 nan 0.000 0.476 42 S N 2.330 118.027 115.700 -0.004 0.000 2.809 42 S HA 0.084 4.554 4.470 0.001 0.000 0.248 42 S C 1.389 176.006 174.600 0.029 0.000 1.071 42 S CA -0.638 57.567 58.200 0.009 0.000 1.059 42 S CB 0.560 63.688 63.200 -0.120 0.000 0.923 42 S HN 0.405 nan 8.310 nan 0.000 0.516 43 V N 2.023 121.965 119.914 0.047 0.000 2.287 43 V HA -0.194 3.926 4.120 0.001 0.000 0.248 43 V C 2.481 178.600 176.094 0.042 0.000 1.053 43 V CA 1.850 64.182 62.300 0.052 0.000 1.027 43 V CB -0.310 31.558 31.823 0.075 0.000 0.646 43 V HN 0.456 nan 8.190 nan 0.000 0.447 44 E N -0.163 120.065 120.200 0.046 0.000 2.047 44 E HA -0.225 4.125 4.350 0.001 0.000 0.191 44 E C 2.192 178.815 176.600 0.038 0.000 0.987 44 E CA 1.314 57.740 56.400 0.044 0.000 0.799 44 E CB -0.321 29.409 29.700 0.050 0.000 0.752 44 E HN 0.748 nan 8.360 nan 0.000 0.449 45 E N 0.635 120.863 120.200 0.046 0.000 2.058 45 E HA -0.149 4.201 4.350 0.001 0.000 0.194 45 E C 1.932 178.547 176.600 0.026 0.000 0.997 45 E CA 0.867 57.292 56.400 0.042 0.000 0.801 45 E CB 0.023 29.760 29.700 0.061 0.000 0.746 45 E HN 0.164 nan 8.360 nan 0.000 0.450 46 L N 0.071 121.305 121.223 0.019 0.000 2.592 46 L HA 0.125 4.466 4.340 0.001 0.000 0.227 46 L C 0.418 177.293 176.870 0.009 0.000 1.127 46 L CA 0.047 54.891 54.840 0.008 0.000 0.884 46 L CB 0.023 42.080 42.059 -0.003 0.000 1.065 46 L HN 0.025 nan 8.230 nan 0.000 0.457 47 K N 1.483 121.892 120.400 0.015 0.000 3.257 47 K HA -0.218 4.102 4.320 0.001 0.000 0.270 47 K C -0.387 176.219 176.600 0.009 0.000 0.984 47 K CA 0.649 56.944 56.287 0.014 0.000 0.739 47 K CB -1.224 31.283 32.500 0.011 0.000 1.351 47 K HN 0.235 nan 8.250 nan 0.000 0.463 48 D N -0.161 120.244 120.400 0.009 0.000 2.476 48 D HA 0.162 4.802 4.640 0.001 0.000 0.251 48 D C -1.647 174.656 176.300 0.004 0.000 1.291 48 D CA -2.164 51.835 54.000 -0.001 0.000 0.939 48 D CB 1.464 42.259 40.800 -0.009 0.000 1.221 48 D HN -0.102 nan 8.370 nan 0.000 0.567 49 P HA -0.081 nan 4.420 nan 0.000 0.228 49 P C 0.874 178.131 177.300 -0.071 0.000 1.151 49 P CA 0.851 63.953 63.100 0.003 0.000 0.770 49 P CB 0.110 31.810 31.700 -0.001 0.000 0.786 50 T N -4.399 110.090 114.554 -0.107 0.000 3.086 50 T HA 0.361 4.712 4.350 0.001 0.000 0.250 50 T C 1.349 175.950 174.700 -0.165 0.000 1.074 50 T CA 0.080 62.048 62.100 -0.220 0.000 0.988 50 T CB -0.511 68.270 68.868 -0.144 0.000 0.988 50 T HN 0.006 nan 8.240 nan 0.000 0.530 51 A N 1.681 124.478 122.820 -0.039 0.000 2.958 51 A HA 0.247 4.567 4.320 0.001 0.000 0.247 51 A C 0.189 177.837 177.584 0.107 0.000 1.679 51 A CA -0.464 51.579 52.037 0.010 0.000 1.345 51 A CB -1.317 17.684 19.000 0.002 0.000 1.013 51 A HN 0.775 nan 8.150 nan 0.000 0.641 52 H N -0.747 118.298 119.070 -0.042 0.000 2.607 52 H HA 0.283 4.839 4.556 0.001 0.000 0.367 52 H C 1.700 177.003 175.328 -0.042 0.000 1.181 52 H CA -0.290 55.734 56.048 -0.041 0.000 1.402 52 H CB 1.153 30.894 29.762 -0.036 0.000 1.474 52 H HN 0.459 nan 8.280 nan 0.000 0.596 53 A N 2.786 125.653 122.820 0.078 0.000 1.892 53 A HA -0.274 4.046 4.320 0.001 0.000 0.218 53 A C 2.063 179.671 177.584 0.040 0.000 1.188 53 A CA 2.092 54.148 52.037 0.033 0.000 0.631 53 A CB -0.481 18.543 19.000 0.039 0.000 0.822 53 A HN 0.820 nan 8.150 nan 0.000 0.447 54 E N -0.444 119.793 120.200 0.062 0.000 2.085 54 E HA -0.183 4.167 4.350 0.001 0.000 0.194 54 E C 2.124 178.743 176.600 0.032 0.000 0.994 54 E CA 1.598 58.028 56.400 0.049 0.000 0.801 54 E CB -0.341 29.391 29.700 0.054 0.000 0.743 54 E HN 0.522 nan 8.360 nan 0.000 0.453 55 M N 0.020 119.641 119.600 0.034 0.000 2.086 55 M HA -0.116 4.365 4.480 0.001 0.000 0.261 55 M C 2.355 178.650 176.300 -0.008 0.000 1.067 55 M CA 1.432 56.733 55.300 0.002 0.000 1.116 55 M CB -0.920 31.669 32.600 -0.019 0.000 1.348 55 M HN 0.153 nan 8.290 nan 0.000 0.407 56 L N -0.291 120.926 121.223 -0.010 0.000 2.056 56 L HA -0.142 4.198 4.340 0.001 0.000 0.207 56 L C 2.815 179.675 176.870 -0.018 0.000 1.078 56 L CA 1.089 55.912 54.840 -0.028 0.000 0.749 56 L CB -0.988 41.036 42.059 -0.059 0.000 0.901 56 L HN 0.267 nan 8.230 nan 0.000 0.433 57 A N 0.469 123.286 122.820 -0.004 0.000 1.902 57 A HA -0.190 4.130 4.320 0.001 0.000 0.217 57 A C 2.225 179.811 177.584 0.004 0.000 1.181 57 A CA 1.564 53.606 52.037 0.007 0.000 0.623 57 A CB -0.663 18.352 19.000 0.025 0.000 0.818 57 A HN 0.339 nan 8.150 nan 0.000 0.443 58 I N -0.621 119.951 120.570 0.003 0.000 2.179 58 I HA -0.287 3.884 4.170 0.001 0.000 0.242 58 I C 2.566 178.677 176.117 -0.011 0.000 1.088 58 I CA 1.971 63.270 61.300 -0.002 0.000 1.357 58 I CB -0.304 37.693 38.000 -0.004 0.000 1.051 58 I HN 0.397 nan 8.210 nan 0.000 0.409 59 K N 0.990 121.381 120.400 -0.015 0.000 2.032 59 K HA -0.290 4.031 4.320 0.001 0.000 0.209 59 K C 2.088 178.677 176.600 -0.018 0.000 1.048 59 K CA 2.068 58.342 56.287 -0.021 0.000 0.927 59 K CB -0.046 32.440 32.500 -0.024 0.000 0.712 59 K HN 0.103 nan 8.250 nan 0.000 0.441 60 E N 0.196 120.387 120.200 -0.014 0.000 2.107 60 E HA -0.074 4.277 4.350 0.001 0.000 0.191 60 E C 1.591 178.188 176.600 -0.006 0.000 0.982 60 E CA 1.357 57.751 56.400 -0.010 0.000 0.809 60 E CB -0.178 29.518 29.700 -0.007 0.000 0.756 60 E HN 0.399 nan 8.360 nan 0.000 0.459 61 A N -0.143 122.675 122.820 -0.003 0.000 1.898 61 A HA -0.163 4.157 4.320 0.001 0.000 0.216 61 A C 2.523 180.103 177.584 -0.006 0.000 1.181 61 A CA 1.373 53.409 52.037 -0.001 0.000 0.620 61 A CB -0.979 18.022 19.000 0.002 0.000 0.819 61 A HN 0.492 nan 8.150 nan 0.000 0.442 62 C N -1.225 118.068 119.300 -0.012 0.000 2.425 62 C HA -0.044 4.417 4.460 0.001 0.000 0.277 62 C C 2.795 177.771 174.990 -0.024 0.000 1.280 62 C CA 1.181 60.186 59.018 -0.022 0.000 1.744 62 C CB -1.245 26.475 27.740 -0.034 0.000 1.989 62 C HN 0.693 nan 8.230 nan 0.000 0.491 63 R N 0.657 121.145 120.500 -0.020 0.000 2.066 63 R HA -0.058 4.283 4.340 0.001 0.000 0.232 63 R C 2.458 178.750 176.300 -0.012 0.000 1.131 63 R CA 1.196 57.285 56.100 -0.018 0.000 0.955 63 R CB -0.214 30.076 30.300 -0.016 0.000 0.851 63 R HN 0.504 nan 8.270 nan 0.000 0.432 64 R N 0.094 120.589 120.500 -0.007 0.000 2.092 64 R HA -0.044 4.296 4.340 0.001 0.000 0.231 64 R C 2.052 178.351 176.300 -0.002 0.000 1.119 64 R CA 1.088 57.187 56.100 -0.003 0.000 0.970 64 R CB -0.124 30.177 30.300 0.002 0.000 0.864 64 R HN 0.277 nan 8.270 nan 0.000 0.440 65 L N 0.664 121.885 121.223 -0.004 0.000 2.591 65 L HA 0.076 4.416 4.340 0.001 0.000 0.228 65 L C 0.198 177.063 176.870 -0.008 0.000 1.133 65 L CA -0.222 54.617 54.840 -0.002 0.000 0.880 65 L CB -0.327 41.733 42.059 0.002 0.000 1.033 65 L HN 0.224 nan 8.230 nan 0.000 0.450 66 N N 1.048 119.740 118.700 -0.014 0.000 2.725 66 N HA -0.197 4.543 4.740 0.001 0.000 0.251 66 N C -0.272 175.219 175.510 -0.030 0.000 1.031 66 N CA 1.141 54.178 53.050 -0.022 0.000 0.720 66 N CB -0.732 37.745 38.487 -0.016 0.000 0.930 66 N HN 0.428 nan 8.380 nan 0.000 0.543 67 T N -1.528 113.003 114.554 -0.039 0.000 2.853 67 T HA 0.470 4.820 4.350 0.001 0.000 0.311 67 T C 0.848 175.491 174.700 -0.096 0.000 1.307 67 T CA -0.103 61.962 62.100 -0.058 0.000 1.019 67 T CB 0.953 69.810 68.868 -0.017 0.000 1.264 67 T HN 0.296 nan 8.240 nan 0.000 0.497 68 K N 1.140 121.419 120.400 -0.201 0.000 2.379 68 K HA 0.188 4.509 4.320 0.001 0.000 0.194 68 K C -0.518 175.942 176.600 -0.232 0.000 1.031 68 K CA 0.240 56.361 56.287 -0.278 0.000 1.037 68 K CB 0.117 32.348 32.500 -0.448 0.000 0.824 68 K HN 0.368 nan 8.250 nan 0.000 0.516 69 Y N 1.138 121.400 120.300 -0.063 0.000 2.352 69 Y HA 0.354 4.905 4.550 0.000 0.000 0.339 69 Y C -0.012 175.843 175.900 -0.075 0.000 0.992 69 Y CA -1.732 56.315 58.100 -0.087 0.000 1.100 69 Y CB 1.649 40.050 38.460 -0.097 0.000 1.192 69 Y HN -0.124 nan 8.280 nan 0.000 0.458 70 L N 3.793 125.070 121.223 0.090 0.000 3.029 70 L HA 0.259 4.600 4.340 0.001 0.000 0.231 70 L C 0.016 176.886 176.870 -0.001 0.000 1.327 70 L CA -0.373 54.484 54.840 0.029 0.000 1.166 70 L CB -0.280 41.787 42.059 0.013 0.000 1.532 70 L HN 0.534 nan 8.230 nan 0.000 0.473 71 E N 1.138 121.335 120.200 -0.005 0.000 2.452 71 E HA 0.033 4.383 4.350 0.001 0.000 0.261 71 E C 1.252 177.852 176.600 0.001 0.000 0.987 71 E CA 0.803 57.187 56.400 -0.028 0.000 0.926 71 E CB 0.746 30.430 29.700 -0.027 0.000 0.934 71 E HN 0.561 nan 8.360 nan 0.000 0.452 72 G N 1.930 110.737 108.800 0.012 0.000 2.166 72 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 72 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 72 G C 0.249 175.156 174.900 0.012 0.000 0.986 72 G CA 0.408 45.518 45.100 0.016 0.000 0.683 72 G HN 0.541 nan 8.290 nan 0.000 0.527 73 C N 0.238 119.543 119.300 0.008 0.000 2.397 73 C HA 0.761 5.222 4.460 0.001 0.000 0.343 73 C C 0.385 175.370 174.990 -0.008 0.000 1.188 73 C CA -0.795 58.223 59.018 -0.001 0.000 1.992 73 C CB 1.523 29.263 27.740 -0.000 0.000 2.358 73 C HN 0.532 nan 8.230 nan 0.000 0.518 74 E N 1.340 121.522 120.200 -0.029 0.000 2.212 74 E HA 0.479 4.830 4.350 0.001 0.000 0.268 74 E C -1.277 175.258 176.600 -0.108 0.000 0.902 74 E CA -0.602 55.742 56.400 -0.093 0.000 0.779 74 E CB 1.915 31.528 29.700 -0.146 0.000 1.172 74 E HN 0.430 nan 8.360 nan 0.000 0.409 75 L N 3.773 124.904 121.223 -0.154 0.000 2.313 75 L HA 0.434 4.774 4.340 0.001 0.000 0.283 75 L C -1.656 175.101 176.870 -0.187 0.000 1.013 75 L CA -0.570 54.226 54.840 -0.074 0.000 0.816 75 L CB 0.438 42.495 42.059 -0.003 0.000 1.236 75 L HN 0.646 nan 8.230 nan 0.000 0.419 76 Y N 4.057 124.379 120.300 0.038 0.000 2.331 76 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 76 Y C 0.063 176.018 175.900 0.092 0.000 0.992 76 Y CA -0.409 57.735 58.100 0.074 0.000 1.121 76 Y CB 2.058 40.550 38.460 0.053 0.000 1.184 76 Y HN 0.376 nan 8.280 nan 0.000 0.469 77 V N 3.180 123.238 119.914 0.240 0.000 2.841 77 V HA 0.253 4.373 4.120 0.001 0.000 0.310 77 V C 0.635 176.861 176.094 0.220 0.000 1.090 77 V CA -0.222 62.194 62.300 0.193 0.000 0.930 77 V CB 2.265 34.174 31.823 0.144 0.000 1.014 77 V HN 0.927 nan 8.190 nan 0.000 0.425 78 T N 3.677 118.326 114.554 0.159 0.000 2.962 78 T HA 0.058 4.408 4.350 0.001 0.000 0.270 78 T C 0.271 175.078 174.700 0.179 0.000 1.088 78 T CA 1.256 63.448 62.100 0.153 0.000 1.127 78 T CB -0.094 68.826 68.868 0.087 0.000 0.883 78 T HN 0.602 nan 8.240 nan 0.000 0.493 79 L N 0.854 122.168 121.223 0.153 0.000 2.401 79 L HA 0.492 4.833 4.340 0.001 0.000 0.266 79 L C -0.455 176.452 176.870 0.062 0.000 0.991 79 L CA -1.105 53.813 54.840 0.131 0.000 0.818 79 L CB 2.159 44.245 42.059 0.046 0.000 1.321 79 L HN 0.196 nan 8.230 nan 0.000 0.413 80 E N 5.874 126.052 120.200 -0.037 0.000 2.652 80 E HA 0.028 4.378 4.350 0.001 0.000 0.255 80 E C -2.148 174.251 176.600 -0.335 0.000 0.952 80 E CA -1.052 55.013 56.400 -0.560 0.000 0.947 80 E CB 0.451 29.788 29.700 -0.605 0.000 0.912 80 E HN 0.381 nan 8.360 nan 0.000 0.489 81 P HA -0.073 nan 4.420 nan 0.000 0.266 81 P C 0.370 177.607 177.300 -0.104 0.000 1.195 81 P CA -0.328 62.683 63.100 -0.148 0.000 0.768 81 P CB 0.294 31.927 31.700 -0.112 0.000 0.838 82 C N 2.363 121.666 119.300 0.006 0.000 2.640 82 C HA 0.253 4.714 4.460 0.001 0.000 0.330 82 C C 2.257 177.282 174.990 0.059 0.000 1.416 82 C CA -0.445 58.613 59.018 0.066 0.000 2.396 82 C CB -1.262 26.568 27.740 0.149 0.000 2.330 82 C HN 0.598 nan 8.230 nan 0.000 0.704 83 I N 0.752 121.378 120.570 0.093 0.000 2.163 83 I HA -0.244 3.926 4.170 0.001 0.000 0.243 83 I C 2.786 178.937 176.117 0.056 0.000 1.085 83 I CA 2.382 63.727 61.300 0.075 0.000 1.347 83 I CB -0.454 37.606 38.000 0.100 0.000 1.044 83 I HN 0.817 nan 8.210 nan 0.000 0.408 84 M N 0.133 119.762 119.600 0.050 0.000 2.080 84 M HA -0.271 4.210 4.480 0.001 0.000 0.260 84 M C 2.493 178.823 176.300 0.050 0.000 1.068 84 M CA 2.078 57.396 55.300 0.030 0.000 1.109 84 M CB -0.247 32.329 32.600 -0.041 0.000 1.342 84 M HN 0.350 nan 8.290 nan 0.000 0.405 85 C N 0.164 119.494 119.300 0.050 0.000 2.435 85 C HA -0.051 4.410 4.460 0.001 0.000 0.279 85 C C 2.853 177.865 174.990 0.037 0.000 1.321 85 C CA 1.167 60.212 59.018 0.046 0.000 1.752 85 C CB -1.121 26.664 27.740 0.075 0.000 1.959 85 C HN 0.653 nan 8.230 nan 0.000 0.500 86 S N -0.322 115.400 115.700 0.036 0.000 2.368 86 S HA -0.189 4.282 4.470 0.001 0.000 0.225 86 S C 1.636 176.282 174.600 0.076 0.000 1.030 86 S CA 1.373 59.589 58.200 0.025 0.000 0.999 86 S CB -0.481 62.719 63.200 -0.000 0.000 0.844 86 S HN 0.721 nan 8.310 nan 0.000 0.459 87 Y N 2.071 122.359 120.300 -0.021 0.000 2.314 87 Y HA 0.109 4.659 4.550 0.000 0.000 0.293 87 Y C 2.346 178.249 175.900 0.005 0.000 1.129 87 Y CA 0.331 58.423 58.100 -0.012 0.000 1.201 87 Y CB -0.702 37.739 38.460 -0.032 0.000 0.999 87 Y HN 0.218 nan 8.280 nan 0.000 0.541 88 A N 0.086 122.903 122.820 -0.005 0.000 1.972 88 A HA -0.159 4.161 4.320 0.001 0.000 0.219 88 A C 2.239 179.773 177.584 -0.084 0.000 1.169 88 A CA 1.713 53.717 52.037 -0.056 0.000 0.635 88 A CB -1.031 17.965 19.000 -0.007 0.000 0.810 88 A HN 0.520 nan 8.150 nan 0.000 0.446 89 L N -0.683 120.510 121.223 -0.051 0.000 2.046 89 L HA -0.162 4.178 4.340 0.001 0.000 0.208 89 L C 2.506 179.351 176.870 -0.041 0.000 1.077 89 L CA 1.108 55.936 54.840 -0.020 0.000 0.747 89 L CB -0.756 41.316 42.059 0.022 0.000 0.896 89 L HN 0.244 nan 8.230 nan 0.000 0.432 90 V N -0.290 119.549 119.914 -0.125 0.000 2.261 90 V HA -0.273 3.847 4.120 0.001 0.000 0.246 90 V C 2.443 178.398 176.094 -0.231 0.000 1.047 90 V CA 1.344 63.553 62.300 -0.152 0.000 1.015 90 V CB -0.419 31.186 31.823 -0.364 0.000 0.642 90 V HN 0.248 nan 8.190 nan 0.000 0.446 91 L N 0.187 121.191 121.223 -0.365 0.000 2.127 91 L HA -0.115 4.225 4.340 0.001 0.000 0.211 91 L C 2.424 179.271 176.870 -0.038 0.000 1.089 91 L CA 1.848 56.563 54.840 -0.208 0.000 0.757 91 L CB -1.186 40.759 42.059 -0.190 0.000 0.899 91 L HN 0.308 nan 8.230 nan 0.000 0.434 92 S N -1.165 114.504 115.700 -0.053 0.000 2.527 92 S HA 0.042 4.512 4.470 0.001 0.000 0.222 92 S C 0.788 175.356 174.600 -0.054 0.000 0.985 92 S CA -0.119 58.090 58.200 0.015 0.000 0.921 92 S CB -0.044 63.151 63.200 -0.008 0.000 0.772 92 S HN 0.347 nan 8.310 nan 0.000 0.529 93 R N 0.447 120.790 120.500 -0.262 0.000 3.651 93 R HA -0.125 4.216 4.340 0.001 0.000 0.292 93 R C -0.600 175.483 176.300 -0.361 0.000 1.161 93 R CA 0.227 55.875 56.100 -0.754 0.000 0.787 93 R CB -1.977 27.813 30.300 -0.851 0.000 1.249 93 R HN 0.304 nan 8.270 nan 0.000 0.476 94 I N 1.267 121.805 120.570 -0.054 0.000 2.815 94 I HA -0.117 4.053 4.170 0.001 0.000 0.291 94 I C 2.039 178.265 176.117 0.183 0.000 1.209 94 I CA 0.843 62.172 61.300 0.048 0.000 1.431 94 I CB 0.929 38.958 38.000 0.049 0.000 1.351 94 I HN 0.203 nan 8.210 nan 0.000 0.585 95 E N 5.648 125.916 120.200 0.113 0.000 2.076 95 E HA -0.044 4.306 4.350 0.001 0.000 0.190 95 E C 0.353 176.999 176.600 0.076 0.000 0.979 95 E CA 1.384 57.854 56.400 0.117 0.000 0.807 95 E CB 0.338 30.073 29.700 0.059 0.000 0.761 95 E HN 0.547 nan 8.360 nan 0.000 0.454 96 K N -0.912 119.515 120.400 0.044 0.000 2.562 96 K HA 0.427 4.747 4.320 0.001 0.000 0.267 96 K C -2.064 174.542 176.600 0.009 0.000 0.938 96 K CA -0.763 55.547 56.287 0.038 0.000 0.840 96 K CB 2.129 34.626 32.500 -0.005 0.000 1.390 96 K HN -0.054 nan 8.250 nan 0.000 0.428 97 V N 4.942 124.916 119.914 0.099 0.000 2.540 97 V HA 0.631 4.751 4.120 0.001 0.000 0.302 97 V C -1.517 174.679 176.094 0.171 0.000 1.035 97 V CA -0.688 61.672 62.300 0.100 0.000 0.873 97 V CB 1.439 33.375 31.823 0.188 0.000 0.992 97 V HN 0.665 nan 8.190 nan 0.000 0.428 98 I N 8.151 128.723 120.570 0.004 0.000 2.418 98 I HA 0.600 4.770 4.170 0.001 0.000 0.287 98 I C -0.494 175.755 176.117 0.220 0.000 1.008 98 I CA -0.173 61.139 61.300 0.020 0.000 1.104 98 I CB 1.557 39.432 38.000 -0.209 0.000 1.264 98 I HN 0.619 nan 8.210 nan 0.000 0.438 99 F N 2.135 122.219 119.950 0.222 0.000 2.563 99 F HA 0.676 5.203 4.527 0.000 0.000 0.316 99 F C 0.651 176.653 175.800 0.337 0.000 1.076 99 F CA -0.836 57.308 58.000 0.240 0.000 0.921 99 F CB 1.620 40.737 39.000 0.196 0.000 1.209 99 F HN 0.369 nan 8.300 nan 0.000 0.462 100 S N 0.423 116.370 115.700 0.412 0.000 2.557 100 S HA 0.746 5.216 4.470 0.001 0.000 0.223 100 S C 0.102 174.950 174.600 0.413 0.000 0.969 100 S CA 0.191 58.582 58.200 0.319 0.000 0.927 100 S CB -0.177 63.156 63.200 0.222 0.000 0.806 100 S HN 1.196 nan 8.310 nan 0.000 0.489 101 A N 0.815 123.971 122.820 0.560 0.000 2.604 101 A HA 0.709 5.029 4.320 0.001 0.000 0.295 101 A C -1.256 176.551 177.584 0.373 0.000 1.067 101 A CA -0.922 51.389 52.037 0.457 0.000 0.683 101 A CB 0.803 19.953 19.000 0.250 0.000 1.281 101 A HN 0.318 nan 8.150 nan 0.000 0.407 102 L N 0.956 122.281 121.223 0.170 0.000 2.343 102 L HA 0.539 4.879 4.340 0.001 0.000 0.275 102 L C -0.492 176.395 176.870 0.028 0.000 1.056 102 L CA -0.668 54.173 54.840 0.001 0.000 0.804 102 L CB 1.387 43.365 42.059 -0.136 0.000 1.203 102 L HN 0.707 nan 8.230 nan 0.000 0.440 103 D N 1.563 121.950 120.400 -0.023 0.000 2.438 103 D HA 0.098 4.738 4.640 0.001 0.000 0.257 103 D C 0.548 176.834 176.300 -0.022 0.000 1.148 103 D CA -0.339 53.679 54.000 0.030 0.000 0.902 103 D CB 1.206 42.041 40.800 0.059 0.000 1.062 103 D HN 0.441 nan 8.370 nan 0.000 0.518 104 K N 1.867 122.251 120.400 -0.027 0.000 2.360 104 K HA -0.054 4.266 4.320 0.001 0.000 0.201 104 K C 1.276 177.796 176.600 -0.134 0.000 1.046 104 K CA 0.921 57.163 56.287 -0.076 0.000 0.945 104 K CB 0.394 32.861 32.500 -0.055 0.000 0.750 104 K HN 0.073 nan 8.250 nan 0.000 0.464 105 K N -0.955 119.337 120.400 -0.181 0.000 2.308 105 K HA 0.031 4.352 4.320 0.001 0.000 0.197 105 K C 0.740 176.976 176.600 -0.607 0.000 1.049 105 K CA 0.956 56.985 56.287 -0.430 0.000 0.991 105 K CB 0.394 32.535 32.500 -0.598 0.000 0.836 105 K HN 0.358 nan 8.250 nan 0.000 0.500 106 H N -1.443 117.615 119.070 -0.020 0.000 3.535 106 H HA 0.220 4.777 4.556 0.000 0.000 0.260 106 H C 0.667 175.985 175.328 -0.018 0.000 1.173 106 H CA -0.171 55.878 56.048 0.001 0.000 1.168 106 H CB 0.374 30.152 29.762 0.026 0.000 1.568 106 H HN 0.044 nan 8.280 nan 0.000 0.602 107 G N 0.949 109.762 108.800 0.022 0.000 2.254 107 G HA2 0.252 4.212 3.960 0.001 0.000 0.253 107 G HA3 0.252 4.212 3.960 0.001 0.000 0.253 107 G C 0.879 175.735 174.900 -0.072 0.000 1.246 107 G CA 0.334 45.387 45.100 -0.077 0.000 0.946 107 G HN 0.474 nan 8.290 nan 0.000 0.474 108 G N 1.041 109.789 108.800 -0.087 0.000 3.502 108 G HA2 0.293 4.253 3.960 0.001 0.000 0.267 108 G HA3 0.293 4.253 3.960 0.001 0.000 0.267 108 G C 0.857 175.671 174.900 -0.143 0.000 1.090 108 G CA 0.339 45.424 45.100 -0.026 0.000 0.795 108 G HN 0.517 nan 8.290 nan 0.000 0.535 109 V N -0.115 119.603 119.914 -0.326 0.000 2.854 109 V HA 0.048 4.168 4.120 0.001 0.000 0.236 109 V C 2.191 177.943 176.094 -0.570 0.000 1.157 109 V CA 1.375 63.344 62.300 -0.552 0.000 1.187 109 V CB 0.731 32.042 31.823 -0.854 0.000 0.949 109 V HN 0.280 nan 8.190 nan 0.000 0.488 110 V N -4.301 115.337 119.914 -0.460 0.000 3.497 110 V HA 0.321 4.441 4.120 0.001 0.000 0.272 110 V C 1.490 177.486 176.094 -0.164 0.000 1.474 110 V CA 0.885 63.013 62.300 -0.288 0.000 1.025 110 V CB 0.592 32.273 31.823 -0.236 0.000 0.820 110 V HN 0.301 nan 8.190 nan 0.000 0.437 111 S N 1.565 117.156 115.700 -0.181 0.000 2.310 111 S HA 0.127 4.597 4.470 0.001 0.000 0.176 111 S C 1.795 176.292 174.600 -0.172 0.000 1.002 111 S CA 1.262 59.372 58.200 -0.150 0.000 1.105 111 S CB -0.018 63.096 63.200 -0.144 0.000 0.852 111 S HN 0.329 nan 8.310 nan 0.000 0.475 112 V N 0.752 120.548 119.914 -0.196 0.000 2.358 112 V HA 0.081 4.202 4.120 0.001 0.000 0.246 112 V C 0.125 175.881 176.094 -0.563 0.000 1.047 112 V CA 1.447 63.532 62.300 -0.359 0.000 1.035 112 V CB -0.629 31.016 31.823 -0.297 0.000 0.658 112 V HN 0.288 nan 8.190 nan 0.000 0.452 113 F N -1.075 118.825 119.950 -0.083 0.000 2.613 113 F HA 0.500 5.028 4.527 0.000 0.000 0.310 113 F C 0.091 175.835 175.800 -0.094 0.000 1.085 113 F CA -1.211 56.747 58.000 -0.070 0.000 0.945 113 F CB 1.383 40.349 39.000 -0.057 0.000 1.298 113 F HN -0.223 nan 8.300 nan 0.000 0.455 114 N N 3.182 121.986 118.700 0.173 0.000 3.170 114 N HA 0.197 4.937 4.740 0.001 0.000 0.305 114 N C 1.092 176.643 175.510 0.068 0.000 1.499 114 N CA 0.071 53.155 53.050 0.056 0.000 1.110 114 N CB 0.577 39.114 38.487 0.083 0.000 1.390 114 N HN 0.430 nan 8.380 nan 0.000 0.508 115 I N 0.116 120.715 120.570 0.048 0.000 2.208 115 I HA -0.233 3.938 4.170 0.001 0.000 0.245 115 I C 1.879 178.043 176.117 0.078 0.000 1.097 115 I CA 0.981 62.309 61.300 0.046 0.000 1.363 115 I CB -0.316 37.712 38.000 0.047 0.000 1.051 115 I HN 0.252 nan 8.210 nan 0.000 0.413 116 L N 0.331 121.585 121.223 0.052 0.000 2.275 116 L HA -0.125 4.216 4.340 0.001 0.000 0.215 116 L C 1.336 178.294 176.870 0.148 0.000 1.119 116 L CA 1.520 56.423 54.840 0.105 0.000 0.790 116 L CB -0.825 41.308 42.059 0.124 0.000 0.919 116 L HN 0.237 nan 8.230 nan 0.000 0.443 117 D N -0.688 119.803 120.400 0.152 0.000 2.427 117 D HA 0.023 4.663 4.640 0.001 0.000 0.224 117 D C 0.335 176.697 176.300 0.104 0.000 1.157 117 D CA 0.010 54.104 54.000 0.157 0.000 0.828 117 D CB 0.386 41.316 40.800 0.216 0.000 0.974 117 D HN 0.215 nan 8.370 nan 0.000 0.498 118 E N 2.657 122.909 120.200 0.087 0.000 2.223 118 E HA 0.078 4.428 4.350 0.001 0.000 0.282 118 E C -1.391 175.243 176.600 0.057 0.000 1.046 118 E CA -1.577 54.862 56.400 0.065 0.000 0.857 118 E CB 1.316 31.048 29.700 0.053 0.000 1.055 118 E HN -0.096 nan 8.360 nan 0.000 0.409 119 P HA -0.214 nan 4.420 nan 0.000 0.216 119 P C 0.891 178.211 177.300 0.034 0.000 1.150 119 P CA 1.338 64.459 63.100 0.036 0.000 0.843 119 P CB 0.138 31.857 31.700 0.030 0.000 0.787 120 T N 0.642 115.216 114.554 0.035 0.000 2.653 120 T HA -0.136 4.214 4.350 0.001 0.000 0.268 120 T C 0.879 175.608 174.700 0.049 0.000 1.035 120 T CA 0.745 62.867 62.100 0.036 0.000 1.154 120 T CB -0.886 68.001 68.868 0.031 0.000 0.862 120 T HN -0.029 nan 8.240 nan 0.000 0.441 121 L N 3.476 124.739 121.223 0.067 0.000 2.615 121 L HA 0.016 4.356 4.340 0.001 0.000 0.284 121 L C 1.714 178.613 176.870 0.049 0.000 1.237 121 L CA 0.103 54.991 54.840 0.079 0.000 0.905 121 L CB 0.044 42.157 42.059 0.090 0.000 1.149 121 L HN 0.332 nan 8.230 nan 0.000 0.499 122 N N 1.810 120.542 118.700 0.053 0.000 2.251 122 N HA -0.119 4.621 4.740 0.001 0.000 0.181 122 N C 0.568 176.105 175.510 0.044 0.000 1.019 122 N CA 0.572 53.645 53.050 0.039 0.000 0.862 122 N CB -0.229 38.279 38.487 0.035 0.000 0.992 122 N HN 0.701 nan 8.380 nan 0.000 0.429 123 H N 0.697 119.744 119.070 -0.038 0.000 2.517 123 H HA 0.445 5.001 4.556 0.000 0.000 0.317 123 H C -0.694 174.621 175.328 -0.021 0.000 1.080 123 H CA -0.702 55.314 56.048 -0.054 0.000 1.301 123 H CB 0.821 30.522 29.762 -0.103 0.000 1.425 123 H HN 0.026 nan 8.280 nan 0.000 0.471 124 R N 4.934 125.066 120.500 -0.614 0.000 2.246 124 R HA 0.377 4.718 4.340 0.001 0.000 0.332 124 R C -1.386 174.620 176.300 -0.490 0.000 0.974 124 R CA -0.764 55.106 56.100 -0.382 0.000 0.837 124 R CB 0.581 30.774 30.300 -0.177 0.000 1.145 124 R HN 0.466 nan 8.270 nan 0.000 0.467 125 V N 5.688 125.469 119.914 -0.222 0.000 2.455 125 V HA 0.157 4.278 4.120 0.001 0.000 0.273 125 V C 0.310 176.462 176.094 0.097 0.000 1.045 125 V CA -0.284 62.002 62.300 -0.023 0.000 0.976 125 V CB 1.023 32.913 31.823 0.112 0.000 0.993 125 V HN 0.740 nan 8.190 nan 0.000 0.475 126 K N 5.811 126.252 120.400 0.068 0.000 2.126 126 K HA 0.487 4.807 4.320 0.001 0.000 0.257 126 K C -0.461 176.268 176.600 0.215 0.000 1.007 126 K CA -0.306 56.019 56.287 0.063 0.000 0.928 126 K CB 1.172 33.657 32.500 -0.026 0.000 1.013 126 K HN 0.848 nan 8.250 nan 0.000 0.473 127 W N 0.396 121.737 121.300 0.068 0.000 3.075 127 W HA 0.556 5.217 4.660 0.001 0.000 0.334 127 W C -1.452 175.120 176.519 0.089 0.000 1.243 127 W CA -0.694 56.728 57.345 0.128 0.000 1.170 127 W CB 1.142 30.759 29.460 0.263 0.000 1.452 127 W HN 0.621 nan 8.180 nan 0.000 0.572 128 E N 1.537 121.953 120.200 0.359 0.000 2.311 128 E HA 0.230 4.580 4.350 0.001 0.000 0.281 128 E C -2.278 174.253 176.600 -0.116 0.000 0.905 128 E CA -0.646 55.807 56.400 0.088 0.000 0.778 128 E CB 2.664 32.372 29.700 0.012 0.000 1.240 128 E HN 0.394 nan 8.360 nan 0.000 0.410 129 Y N 4.871 125.015 120.300 -0.260 0.000 2.367 129 Y HA 0.356 4.906 4.550 0.000 0.000 0.342 129 Y C -1.844 173.952 175.900 -0.172 0.000 0.979 129 Y CA -0.788 56.955 58.100 -0.594 0.000 1.161 129 Y CB 0.550 38.895 38.460 -0.192 0.000 1.155 129 Y HN 0.532 nan 8.280 nan 0.000 0.503 130 Y N 9.849 129.832 120.300 -0.528 0.000 2.787 130 Y HA 0.459 5.009 4.550 0.000 0.000 0.352 130 Y C -2.587 173.047 175.900 -0.445 0.000 1.027 130 Y CA -3.284 54.573 58.100 -0.406 0.000 1.219 130 Y CB 0.680 39.049 38.460 -0.153 0.000 1.110 130 Y HN 0.505 nan 8.280 nan 0.000 0.614 131 P HA 0.084 nan 4.420 nan 0.000 0.265 131 P C -0.967 176.281 177.300 -0.086 0.000 1.193 131 P CA 0.461 63.331 63.100 -0.382 0.000 0.765 131 P CB 1.546 32.960 31.700 -0.477 0.000 0.823 132 L N 2.875 124.125 121.223 0.045 0.000 2.482 132 L HA 0.202 4.542 4.340 0.001 0.000 0.269 132 L C 1.363 178.268 176.870 0.058 0.000 0.967 132 L CA -0.707 54.173 54.840 0.066 0.000 0.851 132 L CB 2.146 44.270 42.059 0.108 0.000 1.242 132 L HN 0.201 nan 8.230 nan 0.000 0.404 133 E N 1.497 121.718 120.200 0.035 0.000 2.160 133 E HA -0.213 4.137 4.350 0.001 0.000 0.195 133 E C 1.350 177.964 176.600 0.023 0.000 0.991 133 E CA 1.385 57.805 56.400 0.034 0.000 0.810 133 E CB 0.262 29.974 29.700 0.019 0.000 0.742 133 E HN 0.614 nan 8.360 nan 0.000 0.466 134 E N 0.944 121.152 120.200 0.014 0.000 2.097 134 E HA -0.165 4.185 4.350 0.001 0.000 0.196 134 E C 1.961 178.557 176.600 -0.007 0.000 1.000 134 E CA 1.440 57.835 56.400 -0.008 0.000 0.804 134 E CB -0.507 29.186 29.700 -0.012 0.000 0.740 134 E HN 0.309 nan 8.360 nan 0.000 0.454 135 A N 0.408 123.244 122.820 0.027 0.000 1.930 135 A HA -0.157 4.164 4.320 0.001 0.000 0.217 135 A C 2.328 179.930 177.584 0.030 0.000 1.175 135 A CA 1.763 53.823 52.037 0.039 0.000 0.627 135 A CB -0.516 18.541 19.000 0.095 0.000 0.815 135 A HN 0.209 nan 8.150 nan 0.000 0.443 136 S N -0.309 115.420 115.700 0.048 0.000 2.387 136 S HA -0.111 4.359 4.470 0.001 0.000 0.226 136 S C 1.779 176.377 174.600 -0.002 0.000 1.026 136 S CA 1.259 59.485 58.200 0.044 0.000 0.972 136 S CB -0.236 63.011 63.200 0.078 0.000 0.814 136 S HN 0.703 nan 8.310 nan 0.000 0.477 137 E N 1.184 121.377 120.200 -0.012 0.000 2.077 137 E HA -0.088 4.263 4.350 0.001 0.000 0.193 137 E C 2.022 178.574 176.600 -0.080 0.000 0.989 137 E CA 0.748 57.126 56.400 -0.037 0.000 0.800 137 E CB -0.259 29.416 29.700 -0.041 0.000 0.746 137 E HN 0.368 nan 8.360 nan 0.000 0.452 138 L N 0.418 121.581 121.223 -0.101 0.000 2.012 138 L HA -0.246 4.095 4.340 0.001 0.000 0.210 138 L C 2.367 179.197 176.870 -0.067 0.000 1.073 138 L CA 0.865 55.620 54.840 -0.141 0.000 0.748 138 L CB -0.177 41.813 42.059 -0.116 0.000 0.891 138 L HN 0.182 nan 8.230 nan 0.000 0.431 139 L N -0.518 120.620 121.223 -0.142 0.000 2.017 139 L HA -0.225 4.116 4.340 0.001 0.000 0.208 139 L C 2.880 179.374 176.870 -0.628 0.000 1.073 139 L CA 2.060 56.669 54.840 -0.386 0.000 0.745 139 L CB -0.785 41.038 42.059 -0.392 0.000 0.894 139 L HN 0.381 nan 8.230 nan 0.000 0.432 140 S N -1.457 114.066 115.700 -0.295 0.000 2.383 140 S HA -0.192 4.278 4.470 0.001 0.000 0.229 140 S C 1.855 176.463 174.600 0.014 0.000 1.030 140 S CA 1.109 59.254 58.200 -0.092 0.000 1.002 140 S CB -0.453 62.768 63.200 0.035 0.000 0.829 140 S HN 0.420 nan 8.310 nan 0.000 0.467 141 E N 0.692 120.915 120.200 0.037 0.000 2.106 141 E HA -0.013 4.337 4.350 0.001 0.000 0.192 141 E C 1.651 178.437 176.600 0.310 0.000 0.984 141 E CA 0.749 57.238 56.400 0.148 0.000 0.806 141 E CB -0.457 29.279 29.700 0.060 0.000 0.750 141 E HN 0.731 nan 8.360 nan 0.000 0.458 142 F N 0.599 120.677 119.950 0.214 0.000 2.134 142 F HA -0.165 4.363 4.527 0.002 0.000 0.299 142 F C 2.071 177.968 175.800 0.163 0.000 1.097 142 F CA 1.329 59.423 58.000 0.157 0.000 1.264 142 F CB -0.348 38.663 39.000 0.019 0.000 1.001 142 F HN -0.071 nan 8.300 nan 0.000 0.479 143 F N 0.556 120.540 119.950 0.057 0.000 2.269 143 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 143 F C 2.209 177.949 175.800 -0.101 0.000 1.082 143 F CA 0.783 58.751 58.000 -0.053 0.000 1.360 143 F CB -0.378 38.671 39.000 0.081 0.000 1.041 143 F HN -0.046 nan 8.300 nan 0.000 0.512 144 K N 0.502 120.981 120.400 0.132 0.000 2.116 144 K HA -0.144 4.177 4.320 0.001 0.000 0.203 144 K C 1.923 178.514 176.600 -0.014 0.000 1.052 144 K CA 0.845 57.170 56.287 0.064 0.000 0.952 144 K CB -0.139 32.408 32.500 0.080 0.000 0.729 144 K HN 0.106 nan 8.250 nan 0.000 0.446 145 K N 1.130 121.488 120.400 -0.068 0.000 2.148 145 K HA -0.121 4.200 4.320 0.001 0.000 0.204 145 K C 2.083 178.551 176.600 -0.220 0.000 1.050 145 K CA 0.656 56.859 56.287 -0.139 0.000 0.942 145 K CB 0.017 32.397 32.500 -0.199 0.000 0.724 145 K HN -0.034 nan 8.250 nan 0.000 0.446 146 L N 1.734 122.757 121.223 -0.333 0.000 1.994 146 L HA -0.166 4.175 4.340 0.001 0.000 0.208 146 L C 2.330 179.116 176.870 -0.140 0.000 1.071 146 L CA 1.875 56.536 54.840 -0.298 0.000 0.745 146 L CB -0.509 41.342 42.059 -0.348 0.000 0.892 146 L HN 0.213 nan 8.230 nan 0.000 0.431 147 R N -0.687 119.758 120.500 -0.092 0.000 2.115 147 R HA -0.098 4.242 4.340 0.001 0.000 0.230 147 R C 1.759 178.033 176.300 -0.044 0.000 1.111 147 R CA 2.071 58.139 56.100 -0.053 0.000 0.976 147 R CB -1.588 28.695 30.300 -0.029 0.000 0.870 147 R HN 0.488 nan 8.270 nan 0.000 0.445 148 N N 0.125 118.798 118.700 -0.046 0.000 2.453 148 N HA -0.066 4.674 4.740 0.001 0.000 0.183 148 N C 0.389 175.876 175.510 -0.039 0.000 1.041 148 N CA 1.115 54.145 53.050 -0.034 0.000 0.900 148 N CB -0.119 38.352 38.487 -0.028 0.000 0.961 148 N HN 0.523 nan 8.380 nan 0.000 0.443 149 N N 0.026 118.693 118.700 -0.056 0.000 2.235 149 N HA 0.138 4.879 4.740 0.001 0.000 0.209 149 N C -0.940 174.547 175.510 -0.039 0.000 1.122 149 N CA -0.131 52.890 53.050 -0.049 0.000 0.845 149 N CB 0.829 39.276 38.487 -0.066 0.000 1.004 149 N HN 0.075 nan 8.380 nan 0.000 0.499 150 I N 1.789 122.338 120.570 -0.036 0.000 2.499 150 I HA 0.473 4.643 4.170 0.001 0.000 0.288 150 I C -1.009 175.096 176.117 -0.021 0.000 1.048 150 I CA -1.065 60.219 61.300 -0.027 0.000 1.062 150 I CB 1.021 39.003 38.000 -0.030 0.000 1.238 150 I HN 0.009 nan 8.210 nan 0.000 0.426 151 I N 0.000 120.561 120.570 -0.016 0.000 2.984 151 I HA 0.000 4.170 4.170 0.001 0.000 0.288 151 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 151 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494