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 1kx5_1_G DATA FIRST_RESID 1 DATA SEQUENCE SGRGKQGGKT RAKAKTRSSR AGLQFPVGRV HRLLRKGNYA ERVGAGAPVY DATA SEQUENCE LAAVLEYLTA EILELAGNAA RDNKKTRIIP RHLQLAVRND EELNKLLGRV DATA SEQUENCE TIAQGGVLPN IQSVLLPKKT ESSKSKSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 G N 2.378 111.180 108.800 0.002 0.000 1.781 2 G HA2 0.063 4.023 3.960 0.000 0.000 0.082 2 G HA3 0.063 4.023 3.960 0.000 0.000 0.082 2 G C 0.287 175.188 174.900 0.002 0.000 0.919 2 G CA 0.712 45.814 45.100 0.002 0.000 1.202 2 G HN 0.722 nan 8.290 nan 0.000 0.393 3 R N -0.355 120.146 120.500 0.002 0.000 3.864 3 R HA -0.065 4.275 4.340 0.000 0.000 0.295 3 R C 1.101 177.402 176.300 0.003 0.000 0.444 3 R CA 2.810 58.912 56.100 0.002 0.000 1.092 3 R CB -1.723 28.579 30.300 0.003 0.000 0.912 3 R HN 2.746 nan 8.270 nan 0.000 0.587 4 G N 0.226 109.028 108.800 0.003 0.000 2.931 4 G HA2 0.259 4.219 3.960 0.000 0.000 0.675 4 G HA3 0.259 4.219 3.960 0.000 0.000 0.675 4 G C -0.092 174.810 174.900 0.003 0.000 1.339 4 G CA 0.327 45.429 45.100 0.003 0.000 0.866 4 G HN 0.542 nan 8.290 nan 0.000 0.616 5 K N 0.971 121.373 120.400 0.004 0.000 3.610 5 K HA -0.301 4.019 4.320 0.000 0.000 0.283 5 K C 1.375 177.978 176.600 0.005 0.000 1.210 5 K CA 2.730 59.019 56.287 0.004 0.000 1.026 5 K CB -1.152 31.351 32.500 0.004 0.000 1.295 5 K HN 2.272 nan 8.250 nan 0.000 0.468 6 Q N -1.920 117.883 119.800 0.004 0.000 2.282 6 Q HA -0.161 4.179 4.340 0.000 0.000 0.182 6 Q C 0.269 176.272 176.000 0.005 0.000 0.609 6 Q CA 2.256 58.062 55.803 0.005 0.000 1.397 6 Q CB -2.088 26.653 28.738 0.005 0.000 1.458 6 Q HN 0.628 nan 8.270 nan 0.000 0.852 7 G N 0.709 109.512 108.800 0.004 0.000 3.090 7 G HA2 0.413 4.373 3.960 0.000 0.000 0.259 7 G HA3 0.413 4.373 3.960 0.000 0.000 0.259 7 G C 0.528 175.430 174.900 0.004 0.000 0.797 7 G CA 0.737 45.839 45.100 0.004 0.000 2.032 7 G HN 0.586 nan 8.290 nan 0.000 0.614 8 G N 0.580 109.382 108.800 0.004 0.000 3.193 8 G HA2 0.341 4.301 3.960 0.000 0.000 0.186 8 G HA3 0.341 4.301 3.960 0.000 0.000 0.186 8 G C 0.405 175.307 174.900 0.003 0.000 1.536 8 G CA -0.245 44.857 45.100 0.003 0.000 0.943 8 G HN 0.652 nan 8.290 nan 0.000 0.781 9 K N 0.791 121.193 120.400 0.003 0.000 2.457 9 K HA 0.191 4.511 4.320 0.000 0.000 0.269 9 K C 0.604 177.206 176.600 0.004 0.000 0.969 9 K CA 1.303 57.592 56.287 0.003 0.000 0.921 9 K CB -0.436 32.066 32.500 0.003 0.000 0.940 9 K HN 1.330 nan 8.250 nan 0.000 0.517 10 T N -2.175 112.381 114.554 0.004 0.000 3.897 10 T HA -0.274 4.076 4.350 0.000 0.000 0.353 10 T C 0.701 175.403 174.700 0.004 0.000 0.758 10 T CA 1.592 63.694 62.100 0.004 0.000 1.883 10 T CB -1.865 67.006 68.868 0.005 0.000 1.849 10 T HN 0.917 nan 8.240 nan 0.000 0.791 11 R N -0.221 120.281 120.500 0.004 0.000 2.369 11 R HA 0.491 4.831 4.340 0.000 0.000 0.200 11 R C 1.041 177.343 176.300 0.004 0.000 1.046 11 R CA 0.474 56.576 56.100 0.004 0.000 1.057 11 R CB -0.334 29.968 30.300 0.003 0.000 0.888 11 R HN 0.758 nan 8.270 nan 0.000 0.474 12 A N 1.803 124.625 122.820 0.004 0.000 2.259 12 A HA 0.232 4.552 4.320 0.000 0.000 0.278 12 A C -0.240 177.347 177.584 0.005 0.000 1.107 12 A CA -0.703 51.337 52.037 0.004 0.000 0.828 12 A CB 0.412 19.414 19.000 0.004 0.000 1.111 12 A HN 0.270 nan 8.150 nan 0.000 0.498 13 K N 1.278 121.682 120.400 0.006 0.000 1.985 13 K HA 0.142 4.462 4.320 0.000 0.000 0.234 13 K C 1.213 177.818 176.600 0.009 0.000 1.140 13 K CA 0.335 56.627 56.287 0.008 0.000 1.141 13 K CB -0.262 32.242 32.500 0.007 0.000 1.165 13 K HN 0.661 nan 8.250 nan 0.000 0.301 14 A N 3.959 126.785 122.820 0.009 0.000 2.021 14 A HA -0.151 4.169 4.320 0.000 0.000 0.206 14 A C 0.640 178.231 177.584 0.011 0.000 1.210 14 A CA 1.291 53.334 52.037 0.009 0.000 0.733 14 A CB -0.003 19.003 19.000 0.010 0.000 0.839 14 A HN 0.413 nan 8.150 nan 0.000 0.495 15 K N 0.452 120.860 120.400 0.013 0.000 2.221 15 K HA 0.411 4.731 4.320 0.000 0.000 0.258 15 K C -0.176 176.435 176.600 0.019 0.000 0.944 15 K CA 0.020 56.316 56.287 0.015 0.000 0.823 15 K CB 1.310 33.819 32.500 0.016 0.000 1.113 15 K HN 0.661 nan 8.250 nan 0.000 0.431 16 T N -0.708 113.858 114.554 0.021 0.000 2.856 16 T HA 0.181 4.531 4.350 0.000 0.000 0.306 16 T C 1.308 176.027 174.700 0.032 0.000 1.062 16 T CA -0.258 61.858 62.100 0.026 0.000 1.083 16 T CB 0.948 69.831 68.868 0.025 0.000 0.984 16 T HN 0.486 nan 8.240 nan 0.000 0.542 17 R N 0.620 121.145 120.500 0.041 0.000 2.115 17 R HA -0.054 4.287 4.340 0.000 0.000 0.230 17 R C 2.886 179.214 176.300 0.046 0.000 1.111 17 R CA 1.343 57.471 56.100 0.047 0.000 0.976 17 R CB -0.461 29.878 30.300 0.064 0.000 0.870 17 R HN 0.695 nan 8.270 nan 0.000 0.445 18 S N 0.550 116.280 115.700 0.049 0.000 2.368 18 S HA -0.165 4.306 4.470 0.000 0.000 0.225 18 S C 2.101 176.727 174.600 0.043 0.000 1.030 18 S CA 1.688 59.920 58.200 0.054 0.000 0.999 18 S CB -0.197 63.040 63.200 0.062 0.000 0.844 18 S HN 0.499 nan 8.310 nan 0.000 0.459 19 S N 2.280 118.000 115.700 0.035 0.000 2.368 19 S HA -0.081 4.389 4.470 0.000 0.000 0.225 19 S C 1.796 176.410 174.600 0.023 0.000 1.030 19 S CA 0.765 58.982 58.200 0.028 0.000 0.999 19 S CB -0.431 62.782 63.200 0.023 0.000 0.844 19 S HN 0.403 nan 8.310 nan 0.000 0.459 20 R N 1.265 121.779 120.500 0.024 0.000 2.152 20 R HA 0.137 4.477 4.340 0.000 0.000 0.232 20 R C 2.302 178.612 176.300 0.018 0.000 1.117 20 R CA 1.099 57.211 56.100 0.021 0.000 0.981 20 R CB -0.488 29.826 30.300 0.023 0.000 0.870 20 R HN 0.615 nan 8.270 nan 0.000 0.451 21 A N -0.139 122.694 122.820 0.021 0.000 2.238 21 A HA 0.235 4.555 4.320 0.000 0.000 0.210 21 A C 1.266 178.854 177.584 0.008 0.000 1.179 21 A CA 0.597 52.642 52.037 0.014 0.000 0.827 21 A CB 0.161 19.173 19.000 0.020 0.000 0.856 21 A HN 0.382 nan 8.150 nan 0.000 0.488 22 G N -0.681 108.127 108.800 0.014 0.000 2.198 22 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 22 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 22 G C -0.095 174.817 174.900 0.020 0.000 1.042 22 G CA 0.572 45.680 45.100 0.013 0.000 0.791 22 G HN 0.478 nan 8.290 nan 0.000 0.502 23 L N -1.153 120.092 121.223 0.037 0.000 2.319 23 L HA 0.527 4.867 4.340 0.000 0.000 0.267 23 L C 1.203 178.130 176.870 0.095 0.000 1.011 23 L CA -1.279 53.598 54.840 0.062 0.000 0.818 23 L CB 1.494 43.597 42.059 0.073 0.000 1.316 23 L HN -0.055 nan 8.230 nan 0.000 0.432 24 Q N 0.489 120.377 119.800 0.147 0.000 2.297 24 Q HA 0.202 4.542 4.340 0.000 0.000 0.203 24 Q C -0.107 176.037 176.000 0.239 0.000 0.931 24 Q CA 0.592 56.498 55.803 0.172 0.000 0.885 24 Q CB 0.256 29.112 28.738 0.196 0.000 0.991 24 Q HN 0.344 nan 8.270 nan 0.000 0.498 25 F N 3.534 123.490 119.950 0.010 0.000 2.471 25 F HA 0.152 4.679 4.527 0.000 0.000 0.353 25 F C -1.623 174.187 175.800 0.017 0.000 1.113 25 F CA -2.660 55.347 58.000 0.013 0.000 1.262 25 F CB 0.334 39.342 39.000 0.014 0.000 1.146 25 F HN -0.090 nan 8.300 nan 0.000 0.578 26 P HA 0.018 nan 4.420 nan 0.000 0.267 26 P C 0.689 178.040 177.300 0.085 0.000 1.328 26 P CA 0.293 63.418 63.100 0.042 0.000 0.990 26 P CB 0.620 32.306 31.700 -0.024 0.000 1.168 27 V N 4.387 124.357 119.914 0.093 0.000 2.343 27 V HA -0.193 3.927 4.120 0.000 0.000 0.247 27 V C 2.761 178.922 176.094 0.112 0.000 1.051 27 V CA 2.731 65.089 62.300 0.096 0.000 1.036 27 V CB -1.503 30.369 31.823 0.083 0.000 0.654 27 V HN 0.570 nan 8.190 nan 0.000 0.451 28 G N -0.467 108.393 108.800 0.100 0.000 2.418 28 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 28 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 28 G C 1.720 176.686 174.900 0.110 0.000 1.158 28 G CA 0.942 46.109 45.100 0.112 0.000 0.771 28 G HN 0.450 nan 8.290 nan 0.000 0.545 29 R N -0.063 120.482 120.500 0.076 0.000 2.081 29 R HA -0.021 4.319 4.340 0.000 0.000 0.235 29 R C 2.559 178.915 176.300 0.094 0.000 1.131 29 R CA 1.405 57.544 56.100 0.064 0.000 0.960 29 R CB -0.372 29.946 30.300 0.029 0.000 0.856 29 R HN 0.238 nan 8.270 nan 0.000 0.436 30 V N 0.708 120.684 119.914 0.103 0.000 2.407 30 V HA -0.240 3.880 4.120 0.000 0.000 0.248 30 V C 2.390 178.564 176.094 0.132 0.000 1.055 30 V CA 1.979 64.342 62.300 0.105 0.000 1.049 30 V CB -0.812 31.069 31.823 0.096 0.000 0.662 30 V HN 0.474 nan 8.190 nan 0.000 0.455 31 H N 0.902 120.005 119.070 0.056 0.000 2.321 31 H HA -0.150 4.406 4.556 0.000 0.000 0.300 31 H C 2.492 177.855 175.328 0.057 0.000 1.087 31 H CA 2.374 58.454 56.048 0.053 0.000 1.319 31 H CB -0.115 29.674 29.762 0.044 0.000 1.379 31 H HN 0.352 nan 8.280 nan 0.000 0.501 32 R N 0.137 120.764 120.500 0.211 0.000 2.096 32 R HA -0.080 4.260 4.340 0.000 0.000 0.235 32 R C 2.537 178.912 176.300 0.126 0.000 1.127 32 R CA 1.409 57.577 56.100 0.114 0.000 0.968 32 R CB -0.242 30.095 30.300 0.062 0.000 0.861 32 R HN 0.301 nan 8.270 nan 0.000 0.440 33 L N 0.443 121.747 121.223 0.136 0.000 2.093 33 L HA -0.137 4.203 4.340 0.000 0.000 0.208 33 L C 2.413 179.417 176.870 0.224 0.000 1.085 33 L CA 0.882 55.810 54.840 0.147 0.000 0.755 33 L CB -0.340 41.797 42.059 0.129 0.000 0.904 33 L HN 0.261 nan 8.230 nan 0.000 0.435 34 L N -0.569 120.789 121.223 0.224 0.000 2.046 34 L HA -0.196 4.144 4.340 0.000 0.000 0.208 34 L C 2.880 179.938 176.870 0.314 0.000 1.077 34 L CA 1.312 56.327 54.840 0.293 0.000 0.747 34 L CB -0.414 41.736 42.059 0.151 0.000 0.896 34 L HN 0.195 nan 8.230 nan 0.000 0.432 35 R N 0.467 121.104 120.500 0.228 0.000 2.081 35 R HA -0.191 4.149 4.340 0.000 0.000 0.235 35 R C 2.175 178.527 176.300 0.086 0.000 1.131 35 R CA 1.647 57.838 56.100 0.152 0.000 0.960 35 R CB -0.247 30.119 30.300 0.111 0.000 0.856 35 R HN 0.389 nan 8.270 nan 0.000 0.436 36 K N -0.045 120.401 120.400 0.077 0.000 2.459 36 K HA 0.030 4.350 4.320 0.000 0.000 0.193 36 K C 1.534 178.114 176.600 -0.034 0.000 1.030 36 K CA 1.097 57.398 56.287 0.022 0.000 1.026 36 K CB 0.407 32.924 32.500 0.028 0.000 0.809 36 K HN 0.115 nan 8.250 nan 0.000 0.504 37 G N 1.023 109.795 108.800 -0.045 0.000 2.880 37 G HA2 -0.113 3.848 3.960 0.000 0.000 0.209 37 G HA3 -0.113 3.848 3.960 0.000 0.000 0.209 37 G C -0.278 174.207 174.900 -0.692 0.000 1.157 37 G CA -0.073 44.800 45.100 -0.379 0.000 0.779 37 G HN 0.562 nan 8.290 nan 0.000 0.539 38 N N -1.656 116.845 118.700 -0.332 0.000 2.758 38 N HA -0.217 4.523 4.740 0.000 0.000 0.248 38 N C 0.443 175.787 175.510 -0.276 0.000 1.076 38 N CA 0.493 53.399 53.050 -0.239 0.000 0.696 38 N CB -1.471 36.895 38.487 -0.202 0.000 0.979 38 N HN 0.557 nan 8.380 nan 0.000 0.550 39 Y N -0.777 119.534 120.300 0.019 0.000 2.365 39 Y HA 0.368 4.918 4.550 0.000 0.000 0.293 39 Y C 1.409 177.316 175.900 0.011 0.000 1.119 39 Y CA 0.789 58.897 58.100 0.014 0.000 1.203 39 Y CB 0.491 38.960 38.460 0.015 0.000 1.026 39 Y HN 0.359 nan 8.280 nan 0.000 0.549 40 A N -0.672 122.234 122.820 0.143 0.000 2.601 40 A HA 0.248 4.568 4.320 0.000 0.000 0.291 40 A C 0.550 178.172 177.584 0.063 0.000 1.075 40 A CA -0.375 51.714 52.037 0.086 0.000 0.671 40 A CB 0.609 19.660 19.000 0.085 0.000 1.277 40 A HN 0.145 nan 8.150 nan 0.000 0.417 41 E N 0.131 120.357 120.200 0.043 0.000 2.058 41 E HA -0.154 4.196 4.350 0.000 0.000 0.194 41 E C 0.425 177.053 176.600 0.045 0.000 0.997 41 E CA 1.282 57.703 56.400 0.034 0.000 0.801 41 E CB 0.046 29.760 29.700 0.024 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.450 42 R N -0.706 119.826 120.500 0.052 0.000 2.854 42 R HA 0.561 4.901 4.340 0.000 0.000 0.271 42 R C -1.384 174.965 176.300 0.082 0.000 0.996 42 R CA -0.856 55.283 56.100 0.064 0.000 0.961 42 R CB 2.666 32.995 30.300 0.048 0.000 1.182 42 R HN -0.119 nan 8.270 nan 0.000 0.479 43 V N 1.310 121.295 119.914 0.118 0.000 2.482 43 V HA 0.419 4.539 4.120 0.000 0.000 0.295 43 V C 0.358 176.513 176.094 0.102 0.000 1.026 43 V CA -0.892 61.476 62.300 0.112 0.000 0.856 43 V CB 1.745 33.679 31.823 0.185 0.000 1.001 43 V HN 0.963 nan 8.190 nan 0.000 0.424 44 G N 2.742 111.556 108.800 0.022 0.000 2.594 44 G HA2 0.415 4.375 3.960 0.000 0.000 0.243 44 G HA3 0.415 4.375 3.960 0.000 0.000 0.243 44 G C 1.097 175.985 174.900 -0.020 0.000 1.229 44 G CA 0.257 45.368 45.100 0.019 0.000 0.843 44 G HN 1.048 nan 8.290 nan 0.000 0.578 45 A N 0.992 123.834 122.820 0.038 0.000 1.933 45 A HA 0.058 4.378 4.320 0.000 0.000 0.218 45 A C 2.512 180.079 177.584 -0.028 0.000 1.175 45 A CA 2.167 54.228 52.037 0.040 0.000 0.628 45 A CB -0.652 18.398 19.000 0.083 0.000 0.814 45 A HN 1.044 nan 8.150 nan 0.000 0.444 46 G N -1.096 107.696 108.800 -0.014 0.000 2.572 46 G HA2 0.185 4.145 3.960 0.000 0.000 0.216 46 G HA3 0.185 4.145 3.960 0.000 0.000 0.216 46 G C 1.550 176.448 174.900 -0.003 0.000 1.133 46 G CA 1.073 46.177 45.100 0.006 0.000 0.791 46 G HN 0.703 nan 8.290 nan 0.000 0.538 47 A N 2.095 124.872 122.820 -0.071 0.000 1.877 47 A HA 0.002 4.322 4.320 0.000 0.000 0.216 47 A C 0.942 178.487 177.584 -0.066 0.000 1.186 47 A CA 1.852 53.840 52.037 -0.082 0.000 0.620 47 A CB -1.060 17.866 19.000 -0.123 0.000 0.822 47 A HN 0.390 nan 8.150 nan 0.000 0.443 48 P HA -0.037 nan 4.420 nan 0.000 0.223 48 P C 1.463 178.764 177.300 0.002 0.000 1.151 48 P CA 1.067 64.109 63.100 -0.097 0.000 0.787 48 P CB -0.055 31.525 31.700 -0.201 0.000 0.788 49 V N -0.924 118.998 119.914 0.014 0.000 2.346 49 V HA -0.209 3.911 4.120 0.000 0.000 0.244 49 V C 2.576 178.705 176.094 0.058 0.000 1.037 49 V CA 1.420 63.745 62.300 0.041 0.000 1.029 49 V CB -1.405 30.441 31.823 0.037 0.000 0.663 49 V HN -0.032 nan 8.190 nan 0.000 0.454 50 Y N 0.149 120.425 120.300 -0.040 0.000 2.145 50 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 50 Y C 2.320 178.195 175.900 -0.041 0.000 1.145 50 Y CA 1.979 60.053 58.100 -0.043 0.000 1.148 50 Y CB -0.028 38.403 38.460 -0.049 0.000 0.981 50 Y HN 0.226 nan 8.280 nan 0.000 0.507 51 L N 0.343 121.689 121.223 0.205 0.000 2.056 51 L HA -0.065 4.275 4.340 0.000 0.000 0.207 51 L C 2.377 179.284 176.870 0.062 0.000 1.078 51 L CA 2.049 56.961 54.840 0.120 0.000 0.749 51 L CB -1.286 40.806 42.059 0.055 0.000 0.901 51 L HN 0.231 nan 8.230 nan 0.000 0.433 52 A N -0.480 122.379 122.820 0.065 0.000 1.933 52 A HA -0.080 4.240 4.320 0.000 0.000 0.218 52 A C 2.441 180.009 177.584 -0.026 0.000 1.175 52 A CA 1.698 53.791 52.037 0.093 0.000 0.628 52 A CB -1.071 18.011 19.000 0.136 0.000 0.814 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 A N -0.677 122.108 122.820 -0.059 0.000 1.930 53 A HA 0.044 4.364 4.320 0.000 0.000 0.217 53 A C 2.207 179.706 177.584 -0.142 0.000 1.175 53 A CA 1.686 53.646 52.037 -0.128 0.000 0.627 53 A CB -0.758 18.132 19.000 -0.183 0.000 0.815 53 A HN 0.357 nan 8.150 nan 0.000 0.443 54 V N 0.160 120.011 119.914 -0.105 0.000 2.358 54 V HA -0.214 3.906 4.120 0.000 0.000 0.246 54 V C 2.543 178.603 176.094 -0.057 0.000 1.047 54 V CA 1.759 64.040 62.300 -0.033 0.000 1.035 54 V CB -0.706 31.135 31.823 0.031 0.000 0.658 54 V HN 0.564 nan 8.190 nan 0.000 0.452 55 L N -0.097 121.046 121.223 -0.133 0.000 2.046 55 L HA -0.222 4.118 4.340 0.000 0.000 0.208 55 L C 2.588 179.059 176.870 -0.665 0.000 1.077 55 L CA 2.117 56.817 54.840 -0.232 0.000 0.747 55 L CB -0.590 41.438 42.059 -0.052 0.000 0.896 55 L HN 0.443 nan 8.230 nan 0.000 0.432 56 E N -0.258 119.341 120.200 -1.000 0.000 2.072 56 E HA -0.286 4.064 4.350 0.000 0.000 0.191 56 E C 2.232 178.550 176.600 -0.470 0.000 0.985 56 E CA 1.307 57.001 56.400 -1.177 0.000 0.801 56 E CB -0.193 29.054 29.700 -0.755 0.000 0.750 56 E HN 0.449 nan 8.360 nan 0.000 0.452 57 Y N 1.208 121.305 120.300 -0.340 0.000 2.145 57 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 57 Y C 1.856 177.661 175.900 -0.157 0.000 1.145 57 Y CA 1.672 59.652 58.100 -0.200 0.000 1.148 57 Y CB -0.296 38.066 38.460 -0.163 0.000 0.981 57 Y HN 0.032 nan 8.280 nan 0.000 0.507 58 L N -0.796 120.196 121.223 -0.385 0.000 2.093 58 L HA -0.206 4.134 4.340 0.000 0.000 0.208 58 L C 2.336 179.024 176.870 -0.304 0.000 1.085 58 L CA 1.727 56.337 54.840 -0.384 0.000 0.755 58 L CB -0.864 41.114 42.059 -0.136 0.000 0.904 58 L HN 0.212 nan 8.230 nan 0.000 0.435 59 T N -0.110 114.294 114.554 -0.249 0.000 2.746 59 T HA -0.147 4.203 4.350 0.000 0.000 0.267 59 T C 2.012 176.629 174.700 -0.138 0.000 1.039 59 T CA 1.304 63.328 62.100 -0.127 0.000 1.142 59 T CB -0.168 68.681 68.868 -0.033 0.000 0.866 59 T HN 0.443 nan 8.240 nan 0.000 0.444 60 A N 1.311 124.006 122.820 -0.208 0.000 1.930 60 A HA -0.095 4.225 4.320 0.000 0.000 0.217 60 A C 2.195 179.657 177.584 -0.203 0.000 1.175 60 A CA 1.893 53.830 52.037 -0.167 0.000 0.627 60 A CB -0.532 18.373 19.000 -0.157 0.000 0.815 60 A HN 0.455 nan 8.150 nan 0.000 0.443 61 E N 0.449 120.439 120.200 -0.350 0.000 2.051 61 E HA -0.129 4.221 4.350 0.000 0.000 0.192 61 E C 1.703 178.206 176.600 -0.162 0.000 0.991 61 E CA 1.557 57.778 56.400 -0.298 0.000 0.799 61 E CB -0.360 29.066 29.700 -0.458 0.000 0.748 61 E HN 0.638 nan 8.360 nan 0.000 0.449 62 I N 0.095 120.580 120.570 -0.142 0.000 2.353 62 I HA -0.200 3.970 4.170 0.000 0.000 0.248 62 I C 2.221 178.311 176.117 -0.045 0.000 1.119 62 I CA 0.653 61.908 61.300 -0.074 0.000 1.417 62 I CB -0.204 37.764 38.000 -0.054 0.000 1.078 62 I HN 0.148 nan 8.210 nan 0.000 0.421 63 L N 0.474 121.669 121.223 -0.046 0.000 2.093 63 L HA -0.192 4.148 4.340 0.000 0.000 0.208 63 L C 2.597 179.453 176.870 -0.023 0.000 1.085 63 L CA 1.109 55.938 54.840 -0.019 0.000 0.755 63 L CB -0.444 41.610 42.059 -0.009 0.000 0.904 63 L HN 0.237 nan 8.230 nan 0.000 0.435 64 E N 1.003 121.178 120.200 -0.042 0.000 2.051 64 E HA -0.213 4.137 4.350 0.000 0.000 0.192 64 E C 2.140 178.721 176.600 -0.032 0.000 0.991 64 E CA 1.540 57.918 56.400 -0.037 0.000 0.799 64 E CB -0.271 29.400 29.700 -0.048 0.000 0.748 64 E HN 0.386 nan 8.360 nan 0.000 0.449 65 L N -0.169 121.034 121.223 -0.034 0.000 2.109 65 L HA -0.012 4.328 4.340 0.000 0.000 0.207 65 L C 2.536 179.398 176.870 -0.013 0.000 1.086 65 L CA 0.968 55.794 54.840 -0.024 0.000 0.760 65 L CB -0.528 41.517 42.059 -0.023 0.000 0.910 65 L HN 0.232 nan 8.230 nan 0.000 0.437 66 A N 0.320 123.139 122.820 -0.001 0.000 1.968 66 A HA -0.027 4.293 4.320 0.000 0.000 0.217 66 A C 2.396 179.978 177.584 -0.004 0.000 1.169 66 A CA 1.384 53.438 52.037 0.029 0.000 0.638 66 A CB -1.009 18.024 19.000 0.056 0.000 0.812 66 A HN 0.410 nan 8.150 nan 0.000 0.446 67 G N 0.201 108.990 108.800 -0.018 0.000 2.402 67 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 67 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 67 G C 1.359 176.216 174.900 -0.072 0.000 1.162 67 G CA 1.041 46.116 45.100 -0.041 0.000 0.777 67 G HN 0.516 nan 8.290 nan 0.000 0.539 68 N N 1.298 119.965 118.700 -0.055 0.000 2.166 68 N HA -0.054 4.686 4.740 0.000 0.000 0.186 68 N C 2.419 177.878 175.510 -0.085 0.000 1.019 68 N CA 1.264 54.279 53.050 -0.058 0.000 0.856 68 N CB -0.492 37.972 38.487 -0.038 0.000 0.993 68 N HN 0.317 nan 8.380 nan 0.000 0.426 69 A N 0.774 123.539 122.820 -0.092 0.000 1.898 69 A HA 0.088 4.408 4.320 0.000 0.000 0.216 69 A C 2.337 179.732 177.584 -0.315 0.000 1.181 69 A CA 1.755 53.722 52.037 -0.117 0.000 0.620 69 A CB -0.807 18.178 19.000 -0.025 0.000 0.819 69 A HN 0.299 nan 8.150 nan 0.000 0.442 70 A N -0.455 122.058 122.820 -0.512 0.000 1.902 70 A HA -0.174 4.146 4.320 0.000 0.000 0.217 70 A C 2.290 179.661 177.584 -0.356 0.000 1.181 70 A CA 1.612 53.145 52.037 -0.840 0.000 0.623 70 A CB -0.536 18.153 19.000 -0.517 0.000 0.818 70 A HN 0.453 nan 8.150 nan 0.000 0.443 71 R N -0.180 120.197 120.500 -0.205 0.000 2.081 71 R HA -0.156 4.184 4.340 0.000 0.000 0.235 71 R C 0.970 177.214 176.300 -0.093 0.000 1.131 71 R CA 1.831 57.863 56.100 -0.114 0.000 0.960 71 R CB -0.439 29.814 30.300 -0.078 0.000 0.856 71 R HN 0.486 nan 8.270 nan 0.000 0.436 72 D N -0.080 120.261 120.400 -0.098 0.000 2.312 72 D HA -0.073 4.567 4.640 0.000 0.000 0.211 72 D C 0.755 177.023 176.300 -0.053 0.000 0.964 72 D CA 0.738 54.701 54.000 -0.062 0.000 0.877 72 D CB -0.153 40.618 40.800 -0.048 0.000 0.924 72 D HN 0.271 nan 8.370 nan 0.000 0.515 73 N N 0.776 119.426 118.700 -0.083 0.000 2.235 73 N HA -0.010 4.731 4.740 0.000 0.000 0.209 73 N C -0.167 175.329 175.510 -0.023 0.000 1.122 73 N CA -0.007 53.022 53.050 -0.035 0.000 0.845 73 N CB 0.720 39.206 38.487 -0.002 0.000 1.004 73 N HN -0.063 nan 8.380 nan 0.000 0.499 74 K N 0.481 120.856 120.400 -0.041 0.000 3.192 74 K HA -0.139 4.181 4.320 0.000 0.000 0.278 74 K C -0.622 175.967 176.600 -0.018 0.000 1.164 74 K CA 0.872 57.145 56.287 -0.024 0.000 0.816 74 K CB -1.594 30.902 32.500 -0.007 0.000 1.256 74 K HN 0.416 nan 8.250 nan 0.000 0.497 75 K N -0.619 119.755 120.400 -0.044 0.000 2.385 75 K HA 0.375 4.695 4.320 0.000 0.000 0.248 75 K C 1.233 177.812 176.600 -0.034 0.000 0.955 75 K CA -0.102 56.176 56.287 -0.014 0.000 0.816 75 K CB 1.554 34.085 32.500 0.052 0.000 1.250 75 K HN 0.121 nan 8.250 nan 0.000 0.434 76 T N -2.133 112.421 114.554 0.000 0.000 3.001 76 T HA 0.098 4.448 4.350 0.000 0.000 0.251 76 T C 0.572 175.283 174.700 0.018 0.000 1.040 76 T CA -0.061 62.037 62.100 -0.003 0.000 0.985 76 T CB 0.210 69.079 68.868 0.002 0.000 1.011 76 T HN 0.416 nan 8.240 nan 0.000 0.509 77 R N 1.195 121.726 120.500 0.053 0.000 2.343 77 R HA 0.565 4.905 4.340 0.000 0.000 0.320 77 R C -0.896 175.505 176.300 0.169 0.000 0.956 77 R CA -0.875 55.272 56.100 0.078 0.000 0.836 77 R CB 0.658 30.994 30.300 0.061 0.000 1.151 77 R HN 0.314 nan 8.270 nan 0.000 0.450 78 I N 7.279 127.946 120.570 0.161 0.000 2.517 78 I HA 0.074 4.244 4.170 0.000 0.000 0.285 78 I C 0.699 176.895 176.117 0.132 0.000 1.106 78 I CA 0.196 61.662 61.300 0.275 0.000 1.402 78 I CB 0.339 38.424 38.000 0.142 0.000 1.399 78 I HN 0.538 nan 8.210 nan 0.000 0.535 79 I N 4.384 124.942 120.570 -0.019 0.000 3.133 79 I HA 0.497 4.667 4.170 0.000 0.000 0.311 79 I C -2.174 173.826 176.117 -0.194 0.000 1.072 79 I CA -2.446 58.752 61.300 -0.171 0.000 1.015 79 I CB 1.004 38.847 38.000 -0.261 0.000 1.233 79 I HN 0.199 nan 8.210 nan 0.000 0.473 80 P HA -0.207 nan 4.420 nan 0.000 0.217 80 P C 1.442 178.678 177.300 -0.106 0.000 1.151 80 P CA 1.465 64.512 63.100 -0.087 0.000 0.849 80 P CB -0.043 31.618 31.700 -0.064 0.000 0.787 81 R N -0.299 120.088 120.500 -0.188 0.000 2.103 81 R HA -0.192 4.148 4.340 0.000 0.000 0.242 81 R C 2.074 178.336 176.300 -0.063 0.000 1.142 81 R CA 1.956 57.966 56.100 -0.149 0.000 0.960 81 R CB -1.636 28.546 30.300 -0.198 0.000 0.858 81 R HN 0.385 nan 8.270 nan 0.000 0.439 82 H N -0.762 118.306 119.070 -0.003 0.000 2.423 82 H HA 0.008 4.564 4.556 0.000 0.000 0.297 82 H C 1.901 177.226 175.328 -0.006 0.000 1.075 82 H CA 1.195 57.240 56.048 -0.004 0.000 1.342 82 H CB 0.049 29.808 29.762 -0.004 0.000 1.395 82 H HN 0.129 nan 8.280 nan 0.000 0.530 83 L N 0.316 121.585 121.223 0.077 0.000 2.109 83 L HA -0.169 4.171 4.340 0.000 0.000 0.207 83 L C 2.662 179.549 176.870 0.027 0.000 1.086 83 L CA 0.988 55.854 54.840 0.042 0.000 0.760 83 L CB -0.235 41.835 42.059 0.019 0.000 0.910 83 L HN 0.242 nan 8.230 nan 0.000 0.437 84 Q N 0.765 120.575 119.800 0.017 0.000 2.050 84 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 84 Q C 2.182 178.195 176.000 0.022 0.000 0.980 84 Q CA 1.746 57.556 55.803 0.012 0.000 0.840 84 Q CB -0.341 28.397 28.738 0.001 0.000 0.898 84 Q HN 0.420 nan 8.270 nan 0.000 0.424 85 L N -0.062 121.184 121.223 0.038 0.000 2.042 85 L HA -0.208 4.132 4.340 0.000 0.000 0.210 85 L C 2.468 179.355 176.870 0.029 0.000 1.076 85 L CA 1.193 56.057 54.840 0.040 0.000 0.749 85 L CB -0.847 41.252 42.059 0.067 0.000 0.893 85 L HN 0.387 nan 8.230 nan 0.000 0.432 86 A N -0.524 122.315 122.820 0.033 0.000 1.902 86 A HA -0.151 4.169 4.320 0.000 0.000 0.217 86 A C 2.309 179.897 177.584 0.006 0.000 1.181 86 A CA 1.891 53.937 52.037 0.016 0.000 0.623 86 A CB -0.758 18.252 19.000 0.016 0.000 0.818 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 V N -0.066 119.852 119.914 0.007 0.000 2.379 87 V HA -0.148 3.972 4.120 0.000 0.000 0.245 87 V C 2.632 178.729 176.094 0.004 0.000 1.044 87 V CA 1.771 64.072 62.300 0.002 0.000 1.036 87 V CB -0.709 31.116 31.823 0.003 0.000 0.664 87 V HN 0.424 nan 8.190 nan 0.000 0.453 88 R N 0.532 121.036 120.500 0.007 0.000 2.148 88 R HA 0.029 4.370 4.340 0.000 0.000 0.223 88 R C 1.672 177.976 176.300 0.006 0.000 1.088 88 R CA 0.636 56.740 56.100 0.007 0.000 0.985 88 R CB -0.905 29.400 30.300 0.008 0.000 0.880 88 R HN 0.493 nan 8.270 nan 0.000 0.451 89 N N 1.037 119.741 118.700 0.007 0.000 2.398 89 N HA -0.065 4.675 4.740 0.000 0.000 0.188 89 N C -0.569 174.943 175.510 0.003 0.000 1.122 89 N CA 0.316 53.369 53.050 0.005 0.000 0.866 89 N CB 0.199 38.690 38.487 0.006 0.000 0.970 89 N HN 0.197 nan 8.380 nan 0.000 0.462 90 D N 0.441 120.843 120.400 0.003 0.000 2.392 90 D HA 0.056 4.696 4.640 0.000 0.000 0.228 90 D C 1.104 177.406 176.300 0.004 0.000 1.074 90 D CA -0.372 53.629 54.000 0.002 0.000 0.838 90 D CB 1.419 42.217 40.800 -0.003 0.000 1.067 90 D HN -0.003 nan 8.370 nan 0.000 0.511 91 E N 2.932 123.135 120.200 0.005 0.000 2.065 91 E HA -0.303 4.047 4.350 0.000 0.000 0.201 91 E C 0.847 177.451 176.600 0.008 0.000 1.016 91 E CA 1.538 57.941 56.400 0.007 0.000 0.818 91 E CB 0.273 29.977 29.700 0.007 0.000 0.749 91 E HN 0.652 nan 8.360 nan 0.000 0.453 92 E N 0.172 120.378 120.200 0.010 0.000 2.072 92 E HA -0.129 4.221 4.350 0.000 0.000 0.190 92 E C 2.415 179.022 176.600 0.011 0.000 0.982 92 E CA 0.769 57.177 56.400 0.014 0.000 0.803 92 E CB -0.053 29.660 29.700 0.022 0.000 0.755 92 E HN 0.363 nan 8.360 nan 0.000 0.453 93 L N 1.250 122.476 121.223 0.005 0.000 2.093 93 L HA -0.173 4.167 4.340 0.000 0.000 0.208 93 L C 2.413 179.284 176.870 0.003 0.000 1.085 93 L CA 0.956 55.796 54.840 -0.000 0.000 0.755 93 L CB -0.415 41.638 42.059 -0.010 0.000 0.904 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 N N 0.653 119.356 118.700 0.004 0.000 2.149 94 N HA -0.260 4.480 4.740 0.000 0.000 0.188 94 N C 1.806 177.320 175.510 0.006 0.000 1.019 94 N CA 1.555 54.608 53.050 0.005 0.000 0.857 94 N CB -0.004 38.487 38.487 0.005 0.000 0.997 94 N HN 0.177 nan 8.380 nan 0.000 0.426 95 K N -0.382 120.022 120.400 0.008 0.000 2.031 95 K HA -0.079 4.241 4.320 0.000 0.000 0.205 95 K C 1.961 178.567 176.600 0.010 0.000 1.049 95 K CA 0.874 57.166 56.287 0.009 0.000 0.939 95 K CB -0.288 32.218 32.500 0.010 0.000 0.717 95 K HN 0.207 nan 8.250 nan 0.000 0.438 96 L N 1.355 122.584 121.223 0.011 0.000 2.079 96 L HA -0.086 4.254 4.340 0.000 0.000 0.210 96 L C 1.271 178.147 176.870 0.010 0.000 1.081 96 L CA 1.661 56.508 54.840 0.012 0.000 0.752 96 L CB -0.086 41.981 42.059 0.013 0.000 0.896 96 L HN 0.193 nan 8.230 nan 0.000 0.433 97 L N -0.532 120.696 121.223 0.008 0.000 2.912 97 L HA 0.257 4.597 4.340 0.000 0.000 0.240 97 L C 1.909 178.784 176.870 0.008 0.000 1.262 97 L CA 0.276 55.121 54.840 0.008 0.000 1.058 97 L CB -0.748 41.314 42.059 0.006 0.000 1.383 97 L HN 0.297 nan 8.230 nan 0.000 0.512 98 G N 0.308 109.113 108.800 0.008 0.000 2.448 98 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 98 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 98 G C 1.386 176.290 174.900 0.007 0.000 1.127 98 G CA 0.252 45.356 45.100 0.007 0.000 0.766 98 G HN 0.223 nan 8.290 nan 0.000 0.552 99 R N -0.105 120.400 120.500 0.008 0.000 2.700 99 R HA 0.363 4.703 4.340 0.000 0.000 0.377 99 R C -0.827 175.478 176.300 0.009 0.000 1.130 99 R CA -0.121 55.984 56.100 0.008 0.000 1.055 99 R CB 0.627 30.932 30.300 0.009 0.000 1.387 99 R HN 0.184 nan 8.270 nan 0.000 0.580 100 V N 0.656 120.575 119.914 0.008 0.000 2.628 100 V HA 0.419 4.539 4.120 0.000 0.000 0.306 100 V C 0.064 176.162 176.094 0.006 0.000 1.045 100 V CA -0.479 61.826 62.300 0.008 0.000 0.905 100 V CB 2.469 34.297 31.823 0.009 0.000 0.997 100 V HN 0.080 nan 8.190 nan 0.000 0.436 101 T N 5.473 120.030 114.554 0.006 0.000 2.770 101 T HA 0.572 4.922 4.350 0.000 0.000 0.283 101 T C -0.248 174.453 174.700 0.002 0.000 0.988 101 T CA -0.092 62.010 62.100 0.003 0.000 0.957 101 T CB 0.714 69.584 68.868 0.003 0.000 0.930 101 T HN 0.372 nan 8.240 nan 0.000 0.443 102 I N 3.349 123.919 120.570 0.000 0.000 2.301 102 I HA 0.375 4.545 4.170 0.000 0.000 0.292 102 I C 1.015 177.128 176.117 -0.007 0.000 1.046 102 I CA -0.712 60.587 61.300 -0.002 0.000 1.282 102 I CB 0.724 38.722 38.000 -0.003 0.000 1.409 102 I HN 0.670 nan 8.210 nan 0.000 0.484 103 A N 6.071 128.887 122.820 -0.007 0.000 2.531 103 A HA 0.048 4.368 4.320 0.000 0.000 0.236 103 A C 0.955 178.529 177.584 -0.017 0.000 1.062 103 A CA 0.063 52.094 52.037 -0.010 0.000 0.760 103 A CB 0.150 19.145 19.000 -0.008 0.000 0.995 103 A HN 0.817 nan 8.150 nan 0.000 0.501 104 Q N -0.128 119.661 119.800 -0.019 0.000 2.480 104 Q HA -0.213 4.127 4.340 0.000 0.000 0.265 104 Q C 1.054 177.033 176.000 -0.035 0.000 1.072 104 Q CA 1.369 57.156 55.803 -0.027 0.000 1.018 104 Q CB -2.017 26.701 28.738 -0.033 0.000 1.433 104 Q HN 1.237 nan 8.270 nan 0.000 0.513 105 G N -0.967 107.818 108.800 -0.025 0.000 2.662 105 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 105 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 105 G C 0.891 175.779 174.900 -0.019 0.000 1.141 105 G CA 0.980 46.065 45.100 -0.025 0.000 0.797 105 G HN 0.923 nan 8.290 nan 0.000 0.531 106 G N -0.912 107.880 108.800 -0.014 0.000 2.645 106 G HA2 0.108 4.068 3.960 0.000 0.000 0.246 106 G HA3 0.108 4.068 3.960 0.000 0.000 0.246 106 G C 0.047 174.945 174.900 -0.003 0.000 1.322 106 G CA 0.691 45.786 45.100 -0.009 0.000 0.898 106 G HN 1.551 nan 8.290 nan 0.000 0.573 107 V N -2.662 117.252 119.914 -0.000 0.000 3.141 107 V HA 0.855 4.975 4.120 0.000 0.000 0.312 107 V C 0.675 176.772 176.094 0.006 0.000 1.157 107 V CA -1.269 61.033 62.300 0.003 0.000 1.041 107 V CB 1.686 33.510 31.823 0.002 0.000 1.071 107 V HN 1.085 nan 8.190 nan 0.000 0.441 108 L N 1.397 122.624 121.223 0.007 0.000 2.417 108 L HA 0.452 4.792 4.340 0.000 0.000 0.268 108 L C -2.115 174.759 176.870 0.007 0.000 1.158 108 L CA -1.369 53.476 54.840 0.009 0.000 0.819 108 L CB 0.527 42.591 42.059 0.008 0.000 1.112 108 L HN 0.495 nan 8.230 nan 0.000 0.458 109 P HA 0.107 nan 4.420 nan 0.000 0.267 109 P C -0.937 176.367 177.300 0.006 0.000 1.205 109 P CA 0.144 63.248 63.100 0.007 0.000 0.765 109 P CB 0.322 32.027 31.700 0.008 0.000 0.828 110 N N 2.983 121.686 118.700 0.005 0.000 2.839 110 N HA 0.226 4.967 4.740 0.000 0.000 0.258 110 N C -1.633 173.879 175.510 0.003 0.000 1.150 110 N CA -0.327 52.725 53.050 0.004 0.000 0.957 110 N CB 0.896 39.385 38.487 0.004 0.000 1.560 110 N HN 0.175 nan 8.380 nan 0.000 0.588 111 I N 2.520 123.092 120.570 0.003 0.000 2.406 111 I HA 0.232 4.402 4.170 0.000 0.000 0.290 111 I C 0.009 176.127 176.117 0.002 0.000 0.999 111 I CA -0.837 60.464 61.300 0.003 0.000 1.124 111 I CB 1.869 39.871 38.000 0.002 0.000 1.289 111 I HN 0.328 nan 8.210 nan 0.000 0.441 112 Q N 3.644 123.445 119.800 0.002 0.000 2.300 112 Q HA 0.012 4.352 4.340 0.000 0.000 0.280 112 Q C 1.454 177.455 176.000 0.002 0.000 1.033 112 Q CA 0.183 55.987 55.803 0.002 0.000 0.903 112 Q CB 1.016 29.755 28.738 0.002 0.000 1.195 112 Q HN 0.916 nan 8.270 nan 0.000 0.386 113 S N 1.702 117.403 115.700 0.002 0.000 2.380 113 S HA -0.202 4.268 4.470 0.000 0.000 0.229 113 S C 1.695 176.296 174.600 0.001 0.000 1.043 113 S CA 1.587 59.788 58.200 0.002 0.000 1.038 113 S CB -0.478 62.723 63.200 0.002 0.000 0.872 113 S HN 0.483 nan 8.310 nan 0.000 0.456 114 V N 1.392 121.307 119.914 0.001 0.000 2.828 114 V HA 0.005 4.125 4.120 0.000 0.000 0.260 114 V C 1.981 178.076 176.094 0.001 0.000 1.101 114 V CA 1.603 63.904 62.300 0.001 0.000 1.123 114 V CB -0.631 31.193 31.823 0.001 0.000 0.704 114 V HN 0.633 nan 8.190 nan 0.000 0.493 115 L N -0.807 120.417 121.223 0.001 0.000 2.509 115 L HA 0.187 4.527 4.340 0.000 0.000 0.222 115 L C 0.878 177.749 176.870 0.001 0.000 1.123 115 L CA 0.018 54.859 54.840 0.001 0.000 0.856 115 L CB -0.211 41.849 42.059 0.002 0.000 0.985 115 L HN 0.198 nan 8.230 nan 0.000 0.456 116 L N 0.730 121.954 121.223 0.001 0.000 2.439 116 L HA 0.162 4.502 4.340 0.000 0.000 0.269 116 L C -1.808 175.063 176.870 0.001 0.000 1.179 116 L CA -1.846 52.995 54.840 0.001 0.000 0.828 116 L CB -0.188 41.872 42.059 0.001 0.000 1.106 116 L HN -0.199 nan 8.230 nan 0.000 0.467 117 P HA -0.080 nan 4.420 nan 0.000 0.266 117 P C -0.998 176.302 177.300 0.001 0.000 1.180 117 P CA 0.113 63.214 63.100 0.001 0.000 0.765 117 P CB 0.206 31.907 31.700 0.001 0.000 0.806 118 K N 1.929 122.329 120.400 0.001 0.000 4.672 118 K HA -0.262 4.058 4.320 0.000 0.000 0.423 118 K C 0.388 176.988 176.600 0.001 0.000 1.135 118 K CA 0.936 57.224 56.287 0.001 0.000 1.181 118 K CB -1.993 30.508 32.500 0.001 0.000 1.617 118 K HN 0.583 nan 8.250 nan 0.000 0.416 119 K N -0.464 119.937 120.400 0.001 0.000 11.155 119 K HA -0.318 4.002 4.320 0.000 0.000 0.529 119 K C -0.729 175.872 176.600 0.001 0.000 0.388 119 K CA 2.596 58.884 56.287 0.001 0.000 1.934 119 K CB -1.311 31.190 32.500 0.001 0.000 0.783 119 K HN 1.026 nan 8.250 nan 0.000 1.245 120 T N 0.423 114.978 114.554 0.001 0.000 4.328 120 T HA 0.234 4.585 4.350 0.000 0.000 0.356 120 T C -2.060 172.640 174.700 0.001 0.000 0.889 120 T CA -0.524 61.576 62.100 0.001 0.000 0.998 120 T CB 1.291 70.159 68.868 0.001 0.000 1.122 120 T HN 0.383 nan 8.240 nan 0.000 0.467 121 E N 2.084 122.285 120.200 0.001 0.000 2.639 121 E HA 0.176 4.526 4.350 0.000 0.000 0.378 121 E C 0.786 177.386 176.600 0.001 0.000 1.002 121 E CA -0.138 56.263 56.400 0.001 0.000 0.747 121 E CB 1.424 31.124 29.700 0.001 0.000 1.571 121 E HN 0.473 nan 8.360 nan 0.000 0.382 122 S N 2.557 118.258 115.700 0.001 0.000 2.393 122 S HA -0.248 4.222 4.470 0.000 0.000 0.235 122 S C 1.176 175.777 174.600 0.001 0.000 1.061 122 S CA 2.583 60.784 58.200 0.001 0.000 1.129 122 S CB -0.144 63.057 63.200 0.001 0.000 1.011 122 S HN 0.874 nan 8.310 nan 0.000 0.436 123 S N -0.249 115.452 115.700 0.001 0.000 3.525 123 S HA -0.210 4.260 4.470 0.000 0.000 0.629 123 S C -0.710 173.891 174.600 0.001 0.000 2.621 123 S CA 1.608 59.809 58.200 0.001 0.000 3.752 123 S CB -1.665 61.536 63.200 0.001 0.000 0.260 123 S HN 1.053 nan 8.310 nan 0.000 1.214 124 K N -0.598 119.803 120.400 0.001 0.000 7.484 124 K HA -0.083 4.237 4.320 0.000 0.000 0.590 124 K C 0.159 176.760 176.600 0.001 0.000 2.588 124 K CA 1.010 57.298 56.287 0.001 0.000 2.018 124 K CB -1.687 30.814 32.500 0.001 0.000 2.133 124 K HN 1.030 nan 8.250 nan 0.000 0.239 125 S N 0.026 115.726 115.700 0.001 0.000 2.661 125 S HA 0.082 4.552 4.470 0.000 0.000 0.275 125 S C 1.197 175.797 174.600 0.001 0.000 1.075 125 S CA 0.701 58.901 58.200 0.001 0.000 1.251 125 S CB 0.282 63.483 63.200 0.000 0.000 1.167 125 S HN 0.517 nan 8.310 nan 0.000 0.648 126 K N 1.698 122.099 120.400 0.001 0.000 1.963 126 K HA -0.027 4.293 4.320 0.000 0.000 0.216 126 K C 1.514 178.115 176.600 0.001 0.000 1.045 126 K CA 2.152 58.439 56.287 0.001 0.000 0.954 126 K CB -0.319 32.181 32.500 0.001 0.000 0.732 126 K HN 0.399 nan 8.250 nan 0.000 0.442 127 S N -0.532 115.169 115.700 0.001 0.000 2.554 127 S HA 0.240 4.710 4.470 0.000 0.000 0.226 127 S C 0.332 174.933 174.600 0.001 0.000 0.980 127 S CA -0.642 57.558 58.200 0.001 0.000 0.939 127 S CB 0.517 63.718 63.200 0.002 0.000 0.832 127 S HN 0.085 nan 8.310 nan 0.000 0.486 128 K N 0.000 120.401 120.400 0.001 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.288 56.287 0.001 0.000 0.838 128 K CB 0.000 32.501 32.500 0.001 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543