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 1bz1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLSPADKTN VKAAWGKVGA HAGEYGAEAL ERMFLSFPTT KTYFPHFDLS DATA SEQUENCE HGSAQVKGHG KKVADALTNA VAHVDDMPNA LSALSDLHAH KLRVDPVNFK DATA SEQUENCE LLSHCLLVTL AAHLPAEFTP AVHASLDKFL ASVSTVLTSK YR 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 V N 4.761 124.672 119.914 -0.005 0.000 2.427 2 V HA 0.549 4.669 4.120 0.000 0.000 0.286 2 V C -0.123 175.980 176.094 0.014 0.000 1.034 2 V CA -0.641 61.661 62.300 0.004 0.000 0.893 2 V CB 1.962 33.785 31.823 -0.000 0.000 0.982 2 V HN 0.783 nan 8.190 nan 0.000 0.452 3 L N 5.473 126.711 121.223 0.026 0.000 2.295 3 L HA 0.325 4.665 4.340 0.000 0.000 0.288 3 L C 0.930 177.814 176.870 0.022 0.000 1.079 3 L CA 0.053 54.916 54.840 0.038 0.000 0.830 3 L CB 1.359 43.458 42.059 0.066 0.000 1.200 3 L HN 0.872 nan 8.230 nan 0.000 0.438 4 S N 3.868 119.577 115.700 0.015 0.000 2.596 4 S HA 0.236 4.706 4.470 0.000 0.000 0.260 4 S C -1.778 172.825 174.600 0.005 0.000 1.336 4 S CA -1.027 57.177 58.200 0.007 0.000 0.993 4 S CB 0.796 63.998 63.200 0.003 0.000 0.923 4 S HN 0.393 nan 8.310 nan 0.000 0.567 5 P HA 0.014 nan 4.420 nan 0.000 0.218 5 P C 1.444 178.742 177.300 -0.005 0.000 1.149 5 P CA 1.732 64.830 63.100 -0.002 0.000 0.817 5 P CB -0.248 31.451 31.700 -0.003 0.000 0.785 6 A N -0.319 122.498 122.820 -0.004 0.000 1.929 6 A HA -0.175 4.145 4.320 0.000 0.000 0.216 6 A C 1.997 179.577 177.584 -0.006 0.000 1.176 6 A CA 1.688 53.722 52.037 -0.006 0.000 0.628 6 A CB -1.241 17.755 19.000 -0.006 0.000 0.816 6 A HN 0.065 nan 8.150 nan 0.000 0.444 7 D N 0.076 120.476 120.400 -0.001 0.000 2.097 7 D HA -0.120 4.520 4.640 0.000 0.000 0.195 7 D C 1.894 178.185 176.300 -0.015 0.000 0.989 7 D CA 1.269 55.271 54.000 0.004 0.000 0.827 7 D CB -0.229 40.585 40.800 0.023 0.000 0.966 7 D HN 0.459 nan 8.370 nan 0.000 0.456 8 K N 0.111 120.502 120.400 -0.015 0.000 2.057 8 K HA -0.080 4.240 4.320 0.000 0.000 0.207 8 K C 2.178 178.749 176.600 -0.049 0.000 1.049 8 K CA 1.139 57.404 56.287 -0.038 0.000 0.931 8 K CB -0.221 32.267 32.500 -0.020 0.000 0.714 8 K HN 0.066 nan 8.250 nan 0.000 0.440 9 T N 1.581 116.119 114.554 -0.027 0.000 2.708 9 T HA -0.109 4.242 4.350 0.000 0.000 0.266 9 T C 1.603 176.293 174.700 -0.017 0.000 1.037 9 T CA 1.361 63.449 62.100 -0.019 0.000 1.146 9 T CB -0.244 68.618 68.868 -0.010 0.000 0.865 9 T HN 0.202 nan 8.240 nan 0.000 0.435 10 N N 0.901 119.591 118.700 -0.016 0.000 2.084 10 N HA -0.066 4.674 4.740 0.000 0.000 0.190 10 N C 2.018 177.524 175.510 -0.008 0.000 1.030 10 N CA 0.833 53.879 53.050 -0.005 0.000 0.849 10 N CB -0.853 37.632 38.487 -0.004 0.000 1.012 10 N HN 0.199 nan 8.380 nan 0.000 0.423 11 V N 1.872 121.747 119.914 -0.065 0.000 2.295 11 V HA -0.214 3.906 4.120 0.000 0.000 0.246 11 V C 2.183 178.224 176.094 -0.088 0.000 1.049 11 V CA 1.572 63.776 62.300 -0.160 0.000 1.024 11 V CB -0.395 31.164 31.823 -0.439 0.000 0.648 11 V HN 0.334 nan 8.190 nan 0.000 0.447 12 K N 0.279 120.633 120.400 -0.077 0.000 2.097 12 K HA -0.114 4.207 4.320 0.000 0.000 0.206 12 K C 2.309 178.943 176.600 0.055 0.000 1.049 12 K CA 1.443 57.727 56.287 -0.005 0.000 0.933 12 K CB -0.418 32.069 32.500 -0.022 0.000 0.717 12 K HN 0.477 nan 8.250 nan 0.000 0.442 13 A N 1.703 124.546 122.820 0.038 0.000 1.877 13 A HA -0.104 4.216 4.320 0.000 0.000 0.216 13 A C 2.411 180.044 177.584 0.081 0.000 1.186 13 A CA 1.853 53.920 52.037 0.050 0.000 0.620 13 A CB -0.671 18.350 19.000 0.035 0.000 0.822 13 A HN 0.325 nan 8.150 nan 0.000 0.443 14 A N -1.753 121.133 122.820 0.110 0.000 1.873 14 A HA -0.155 4.166 4.320 0.000 0.000 0.215 14 A C 2.152 179.846 177.584 0.184 0.000 1.186 14 A CA 1.217 53.346 52.037 0.153 0.000 0.616 14 A CB -0.886 18.230 19.000 0.195 0.000 0.823 14 A HN 0.810 nan 8.150 nan 0.000 0.442 15 W N 0.798 122.099 121.300 0.002 0.000 2.374 15 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 15 W C 2.096 178.625 176.519 0.016 0.000 1.218 15 W CA 1.218 58.567 57.345 0.008 0.000 1.245 15 W CB -0.274 29.155 29.460 -0.052 0.000 1.126 15 W HN 0.423 nan 8.180 nan 0.000 0.545 16 G N 0.965 109.837 108.800 0.120 0.000 2.459 16 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 16 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 16 G C 1.599 176.483 174.900 -0.027 0.000 1.183 16 G CA 0.975 46.099 45.100 0.041 0.000 0.776 16 G HN 0.100 nan 8.290 nan 0.000 0.552 17 K N 0.117 120.513 120.400 -0.006 0.000 2.209 17 K HA -0.001 4.319 4.320 0.000 0.000 0.204 17 K C 2.621 179.203 176.600 -0.029 0.000 1.048 17 K CA 0.695 56.983 56.287 0.002 0.000 0.940 17 K CB -0.402 32.121 32.500 0.037 0.000 0.729 17 K HN 0.274 nan 8.250 nan 0.000 0.451 18 V N 0.601 120.423 119.914 -0.154 0.000 2.261 18 V HA -0.226 3.894 4.120 0.000 0.000 0.246 18 V C 1.914 177.845 176.094 -0.272 0.000 1.047 18 V CA 1.974 64.113 62.300 -0.268 0.000 1.015 18 V CB -1.119 30.249 31.823 -0.757 0.000 0.642 18 V HN 0.652 nan 8.190 nan 0.000 0.446 19 G N 0.112 108.713 108.800 -0.333 0.000 2.665 19 G HA2 -0.420 3.540 3.960 0.000 0.000 0.326 19 G HA3 -0.420 3.540 3.960 0.000 0.000 0.326 19 G C 1.306 176.009 174.900 -0.328 0.000 1.231 19 G CA 1.240 46.191 45.100 -0.249 0.000 0.992 19 G HN 1.124 nan 8.290 nan 0.000 0.549 20 A N -1.091 121.499 122.820 -0.383 0.000 1.972 20 A HA -0.018 4.302 4.320 0.000 0.000 0.219 20 A C 1.880 179.069 177.584 -0.658 0.000 1.169 20 A CA 2.184 53.921 52.037 -0.500 0.000 0.635 20 A CB -0.667 17.986 19.000 -0.577 0.000 0.810 20 A HN 0.803 nan 8.150 nan 0.000 0.446 21 H N -0.414 118.366 119.070 -0.484 0.000 2.556 21 H HA 0.244 4.800 4.556 0.000 0.000 0.268 21 H C 2.241 177.000 175.328 -0.948 0.000 0.996 21 H CA 0.615 56.197 56.048 -0.777 0.000 1.157 21 H CB -0.382 28.615 29.762 -1.275 0.000 1.355 21 H HN 0.565 nan 8.280 nan 0.000 0.597 22 A N 1.333 123.794 122.820 -0.599 0.000 1.903 22 A HA -0.192 4.129 4.320 0.000 0.000 0.219 22 A C 2.825 180.290 177.584 -0.199 0.000 1.191 22 A CA 1.852 53.636 52.037 -0.422 0.000 0.638 22 A CB -1.217 17.622 19.000 -0.268 0.000 0.823 22 A HN 0.480 nan 8.150 nan 0.000 0.451 23 G N -0.753 107.952 108.800 -0.159 0.000 2.418 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 23 G C 1.496 176.365 174.900 -0.052 0.000 1.158 23 G CA 1.131 46.193 45.100 -0.065 0.000 0.771 23 G HN 0.720 nan 8.290 nan 0.000 0.545 24 E N -0.602 119.530 120.200 -0.112 0.000 2.110 24 E HA -0.170 4.180 4.350 0.000 0.000 0.193 24 E C 2.046 178.708 176.600 0.104 0.000 0.988 24 E CA 0.837 57.222 56.400 -0.025 0.000 0.804 24 E CB -0.214 29.456 29.700 -0.050 0.000 0.745 24 E HN 0.488 nan 8.360 nan 0.000 0.458 25 Y N 0.123 120.350 120.300 -0.121 0.000 2.314 25 Y HA 0.094 4.644 4.550 0.000 0.000 0.293 25 Y C 2.493 178.368 175.900 -0.041 0.000 1.129 25 Y CA 0.855 58.870 58.100 -0.142 0.000 1.201 25 Y CB -1.145 37.184 38.460 -0.218 0.000 0.999 25 Y HN 0.163 nan 8.280 nan 0.000 0.541 26 G N -0.218 108.668 108.800 0.143 0.000 2.402 26 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 26 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 26 G C 1.960 176.901 174.900 0.068 0.000 1.162 26 G CA 1.104 46.268 45.100 0.107 0.000 0.777 26 G HN 0.429 nan 8.290 nan 0.000 0.539 27 A N 0.577 123.439 122.820 0.069 0.000 1.898 27 A HA 0.005 4.325 4.320 0.000 0.000 0.216 27 A C 2.140 179.765 177.584 0.067 0.000 1.181 27 A CA 1.964 54.043 52.037 0.070 0.000 0.620 27 A CB -0.445 18.595 19.000 0.066 0.000 0.819 27 A HN 0.465 nan 8.150 nan 0.000 0.442 28 E N -0.090 120.159 120.200 0.082 0.000 2.077 28 E HA -0.139 4.211 4.350 0.000 0.000 0.193 28 E C 2.157 178.771 176.600 0.025 0.000 0.989 28 E CA 1.012 57.459 56.400 0.078 0.000 0.800 28 E CB -0.247 29.514 29.700 0.102 0.000 0.746 28 E HN 0.534 nan 8.360 nan 0.000 0.452 29 A N 1.068 123.897 122.820 0.015 0.000 1.908 29 A HA -0.173 4.147 4.320 0.000 0.000 0.218 29 A C 2.203 179.727 177.584 -0.100 0.000 1.181 29 A CA 1.194 53.215 52.037 -0.026 0.000 0.627 29 A CB -0.677 18.330 19.000 0.012 0.000 0.818 29 A HN 0.306 nan 8.150 nan 0.000 0.445 30 L N -0.960 120.182 121.223 -0.136 0.000 2.046 30 L HA -0.217 4.123 4.340 0.000 0.000 0.208 30 L C 2.687 179.264 176.870 -0.489 0.000 1.077 30 L CA 1.886 56.489 54.840 -0.395 0.000 0.747 30 L CB -0.503 41.423 42.059 -0.221 0.000 0.896 30 L HN 0.612 nan 8.230 nan 0.000 0.432 31 E N 0.370 120.509 120.200 -0.101 0.000 2.058 31 E HA -0.253 4.097 4.350 0.000 0.000 0.194 31 E C 2.359 178.963 176.600 0.008 0.000 0.997 31 E CA 1.235 57.674 56.400 0.065 0.000 0.801 31 E CB 0.080 29.866 29.700 0.144 0.000 0.746 31 E HN 0.342 nan 8.360 nan 0.000 0.450 32 R N -0.011 120.464 120.500 -0.041 0.000 2.091 32 R HA -0.157 4.183 4.340 0.000 0.000 0.238 32 R C 2.583 178.855 176.300 -0.047 0.000 1.136 32 R CA 1.820 57.893 56.100 -0.045 0.000 0.959 32 R CB -0.386 29.883 30.300 -0.052 0.000 0.856 32 R HN 0.364 nan 8.270 nan 0.000 0.437 33 M N 0.101 119.648 119.600 -0.088 0.000 2.086 33 M HA -0.172 4.308 4.480 0.000 0.000 0.261 33 M C 1.460 177.779 176.300 0.032 0.000 1.067 33 M CA 1.835 57.129 55.300 -0.010 0.000 1.116 33 M CB -0.053 32.447 32.600 -0.167 0.000 1.348 33 M HN 0.015 nan 8.290 nan 0.000 0.407 34 F N 0.641 120.637 119.950 0.076 0.000 2.171 34 F HA -0.135 4.392 4.527 0.000 0.000 0.300 34 F C 2.087 177.904 175.800 0.029 0.000 1.090 34 F CA 1.101 59.134 58.000 0.056 0.000 1.293 34 F CB -1.074 37.934 39.000 0.013 0.000 1.013 34 F HN 0.156 nan 8.300 nan 0.000 0.486 35 L N -1.357 119.959 121.223 0.154 0.000 2.072 35 L HA -0.134 4.206 4.340 0.000 0.000 0.205 35 L C 2.352 179.183 176.870 -0.064 0.000 1.079 35 L CA 1.168 56.035 54.840 0.045 0.000 0.752 35 L CB -0.749 41.316 42.059 0.011 0.000 0.906 35 L HN 0.027 nan 8.230 nan 0.000 0.436 36 S N -0.797 114.787 115.700 -0.192 0.000 2.425 36 S HA 0.062 4.532 4.470 0.000 0.000 0.225 36 S C 0.280 174.434 174.600 -0.745 0.000 1.024 36 S CA 0.696 58.561 58.200 -0.557 0.000 0.951 36 S CB 0.076 62.751 63.200 -0.874 0.000 0.796 36 S HN 0.164 nan 8.310 nan 0.000 0.498 37 F N 1.442 121.446 119.950 0.091 0.000 2.564 37 F HA 0.390 4.917 4.527 -0.000 0.000 0.361 37 F C -2.098 173.786 175.800 0.140 0.000 1.161 37 F CA -2.666 55.394 58.000 0.099 0.000 1.198 37 F CB 1.115 40.169 39.000 0.091 0.000 1.424 37 F HN -0.052 nan 8.300 nan 0.000 0.517 38 P HA -0.174 nan 4.420 nan 0.000 0.221 38 P C 1.635 179.060 177.300 0.207 0.000 1.145 38 P CA 1.612 64.829 63.100 0.195 0.000 0.795 38 P CB -0.196 31.572 31.700 0.113 0.000 0.775 39 T N -2.684 111.997 114.554 0.212 0.000 2.929 39 T HA -0.142 4.208 4.350 0.000 0.000 0.271 39 T C 1.721 176.563 174.700 0.236 0.000 1.085 39 T CA 1.981 64.186 62.100 0.175 0.000 1.125 39 T CB -1.827 67.131 68.868 0.150 0.000 0.874 39 T HN 0.268 nan 8.240 nan 0.000 0.494 40 T N -0.049 114.716 114.554 0.351 0.000 3.007 40 T HA 0.046 4.396 4.350 0.000 0.000 0.270 40 T C 1.762 176.825 174.700 0.605 0.000 1.107 40 T CA 0.628 63.030 62.100 0.504 0.000 1.118 40 T CB -0.467 68.675 68.868 0.456 0.000 0.889 40 T HN 0.468 nan 8.240 nan 0.000 0.506 41 K N 1.327 121.966 120.400 0.398 0.000 2.362 41 K HA -0.047 4.273 4.320 0.000 0.000 0.200 41 K C 2.610 179.296 176.600 0.144 0.000 1.046 41 K CA 1.470 57.876 56.287 0.198 0.000 0.952 41 K CB -0.451 32.062 32.500 0.023 0.000 0.753 41 K HN 0.685 nan 8.250 nan 0.000 0.466 42 T N -1.576 113.007 114.554 0.049 0.000 2.977 42 T HA -0.173 4.177 4.350 0.000 0.000 0.271 42 T C 1.459 175.980 174.700 -0.299 0.000 1.105 42 T CA 0.980 62.978 62.100 -0.170 0.000 1.116 42 T CB -0.329 68.354 68.868 -0.308 0.000 0.878 42 T HN 0.204 nan 8.240 nan 0.000 0.509 43 Y N -0.025 120.273 120.300 -0.003 0.000 2.466 43 Y HA 0.431 4.981 4.550 0.000 0.000 0.272 43 Y C 0.354 175.939 175.900 -0.525 0.000 1.169 43 Y CA -0.885 57.051 58.100 -0.273 0.000 1.285 43 Y CB 0.120 38.343 38.460 -0.396 0.000 1.078 43 Y HN 0.244 nan 8.280 nan 0.000 0.523 44 F N 0.227 120.166 119.950 -0.018 0.000 2.623 44 F HA 0.338 4.865 4.527 0.000 0.000 0.361 44 F C -1.829 173.917 175.800 -0.090 0.000 1.469 44 F CA -2.217 55.649 58.000 -0.223 0.000 1.126 44 F CB 0.654 39.268 39.000 -0.643 0.000 1.221 44 F HN -0.136 nan 8.300 nan 0.000 0.536 45 P HA -0.185 nan 4.420 nan 0.000 0.223 45 P C 1.053 178.481 177.300 0.213 0.000 1.151 45 P CA 1.561 64.747 63.100 0.144 0.000 0.787 45 P CB -0.094 31.651 31.700 0.074 0.000 0.788 46 H N -3.023 116.108 119.070 0.102 0.000 2.539 46 H HA 0.231 4.787 4.556 0.000 0.000 0.269 46 H C 0.049 175.586 175.328 0.348 0.000 0.980 46 H CA -0.680 55.474 56.048 0.177 0.000 1.152 46 H CB -0.788 29.072 29.762 0.163 0.000 1.407 46 H HN 0.007 nan 8.280 nan 0.000 0.564 47 F N 1.803 121.605 119.950 -0.246 0.000 2.470 47 F HA 0.258 4.785 4.527 0.000 0.000 0.329 47 F C 0.387 176.108 175.800 -0.131 0.000 1.072 47 F CA -1.863 56.005 58.000 -0.220 0.000 0.989 47 F CB 1.461 40.307 39.000 -0.257 0.000 1.193 47 F HN -0.034 nan 8.300 nan 0.000 0.481 48 D N 2.793 123.192 120.400 -0.003 0.000 2.365 48 D HA 0.184 4.824 4.640 0.000 0.000 0.237 48 D C 0.268 176.552 176.300 -0.026 0.000 1.190 48 D CA 0.142 54.124 54.000 -0.029 0.000 0.867 48 D CB 0.488 41.251 40.800 -0.062 0.000 1.050 48 D HN 0.488 nan 8.370 nan 0.000 0.491 49 L N 2.747 123.947 121.223 -0.039 0.000 2.653 49 L HA 0.083 4.424 4.340 0.000 0.000 0.231 49 L C 0.995 177.866 176.870 0.000 0.000 1.153 49 L CA -0.271 54.521 54.840 -0.080 0.000 0.933 49 L CB -0.336 41.557 42.059 -0.275 0.000 1.175 49 L HN 0.300 nan 8.230 nan 0.000 0.473 50 S N -2.014 113.692 115.700 0.011 0.000 2.593 50 S HA 0.050 4.520 4.470 0.000 0.000 0.269 50 S C 0.076 174.722 174.600 0.077 0.000 1.334 50 S CA -0.559 57.669 58.200 0.047 0.000 1.015 50 S CB 0.682 63.900 63.200 0.030 0.000 0.912 50 S HN 0.282 nan 8.310 nan 0.000 0.541 51 H N 0.813 119.899 119.070 0.027 0.000 3.034 51 H HA 0.358 4.915 4.556 0.000 0.000 0.324 51 H C 1.619 176.961 175.328 0.023 0.000 1.015 51 H CA 1.521 57.589 56.048 0.033 0.000 1.429 51 H CB -0.283 29.495 29.762 0.025 0.000 1.429 51 H HN 1.184 nan 8.280 nan 0.000 0.585 52 G N 2.992 111.482 108.800 -0.516 0.000 2.176 52 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 52 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 52 G C 0.542 175.345 174.900 -0.161 0.000 0.979 52 G CA 0.485 45.360 45.100 -0.375 0.000 0.641 52 G HN 0.966 nan 8.290 nan 0.000 0.530 53 S N 0.543 116.184 115.700 -0.099 0.000 2.563 53 S HA 0.464 4.934 4.470 0.000 0.000 0.294 53 S C 1.867 176.417 174.600 -0.083 0.000 1.279 53 S CA 0.756 58.909 58.200 -0.077 0.000 1.069 53 S CB 0.936 64.100 63.200 -0.060 0.000 0.828 53 S HN 1.718 nan 8.310 nan 0.000 0.497 54 A N 4.507 127.270 122.820 -0.095 0.000 2.015 54 A HA -0.061 4.259 4.320 0.000 0.000 0.219 54 A C 2.146 179.660 177.584 -0.116 0.000 1.163 54 A CA 1.359 53.344 52.037 -0.087 0.000 0.646 54 A CB -0.504 18.449 19.000 -0.077 0.000 0.806 54 A HN 0.954 nan 8.150 nan 0.000 0.448 55 Q N -0.590 119.080 119.800 -0.218 0.000 2.079 55 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 55 Q C 2.086 177.946 176.000 -0.234 0.000 0.974 55 Q CA 1.601 57.139 55.803 -0.443 0.000 0.840 55 Q CB -0.258 27.918 28.738 -0.936 0.000 0.898 55 Q HN 0.501 nan 8.270 nan 0.000 0.430 56 V N 1.303 121.187 119.914 -0.050 0.000 2.358 56 V HA -0.249 3.872 4.120 0.000 0.000 0.246 56 V C 2.012 178.199 176.094 0.155 0.000 1.047 56 V CA 1.701 64.117 62.300 0.194 0.000 1.035 56 V CB -0.405 31.533 31.823 0.192 0.000 0.658 56 V HN 0.296 nan 8.190 nan 0.000 0.452 57 K N 0.318 120.754 120.400 0.059 0.000 2.097 57 K HA -0.102 4.219 4.320 0.000 0.000 0.206 57 K C 2.264 178.899 176.600 0.060 0.000 1.049 57 K CA 1.476 57.789 56.287 0.044 0.000 0.933 57 K CB -0.617 31.884 32.500 0.001 0.000 0.717 57 K HN 0.552 nan 8.250 nan 0.000 0.442 58 G N 0.597 109.432 108.800 0.057 0.000 2.402 58 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 58 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 58 G C 1.345 176.346 174.900 0.167 0.000 1.162 58 G CA 1.062 46.209 45.100 0.078 0.000 0.777 58 G HN 0.324 nan 8.290 nan 0.000 0.539 59 H N 0.808 119.972 119.070 0.158 0.000 2.357 59 H HA 0.034 4.590 4.556 0.000 0.000 0.301 59 H C 2.696 178.139 175.328 0.191 0.000 1.082 59 H CA 1.707 57.913 56.048 0.264 0.000 1.342 59 H CB -0.601 29.447 29.762 0.477 0.000 1.389 59 H HN 0.221 nan 8.280 nan 0.000 0.511 60 G N 0.862 109.713 108.800 0.085 0.000 2.440 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 60 G C 1.819 176.719 174.900 0.002 0.000 1.154 60 G CA 0.753 45.863 45.100 0.016 0.000 0.767 60 G HN 0.277 nan 8.290 nan 0.000 0.552 61 K N 0.769 121.182 120.400 0.022 0.000 2.057 61 K HA -0.025 4.295 4.320 0.000 0.000 0.206 61 K C 2.518 179.136 176.600 0.030 0.000 1.050 61 K CA 1.004 57.306 56.287 0.025 0.000 0.935 61 K CB -0.257 32.258 32.500 0.024 0.000 0.715 61 K HN 0.273 nan 8.250 nan 0.000 0.439 62 K N 0.272 120.682 120.400 0.017 0.000 2.057 62 K HA -0.086 4.234 4.320 0.000 0.000 0.207 62 K C 2.116 178.720 176.600 0.006 0.000 1.049 62 K CA 1.128 57.432 56.287 0.028 0.000 0.931 62 K CB -0.085 32.458 32.500 0.072 0.000 0.714 62 K HN -0.056 nan 8.250 nan 0.000 0.440 63 V N 1.431 121.298 119.914 -0.080 0.000 2.307 63 V HA -0.232 3.889 4.120 0.000 0.000 0.245 63 V C 2.413 178.554 176.094 0.079 0.000 1.045 63 V CA 2.014 64.297 62.300 -0.028 0.000 1.024 63 V CB -0.662 31.104 31.823 -0.095 0.000 0.651 63 V HN 0.334 nan 8.190 nan 0.000 0.449 64 A N -0.051 122.838 122.820 0.115 0.000 1.902 64 A HA -0.254 4.066 4.320 0.000 0.000 0.217 64 A C 1.968 179.710 177.584 0.263 0.000 1.181 64 A CA 2.064 54.249 52.037 0.248 0.000 0.623 64 A CB -0.637 18.480 19.000 0.195 0.000 0.818 64 A HN 0.545 nan 8.150 nan 0.000 0.443 65 D N 0.082 120.576 120.400 0.156 0.000 2.144 65 D HA -0.033 4.607 4.640 0.000 0.000 0.199 65 D C 2.189 178.565 176.300 0.127 0.000 0.984 65 D CA 1.441 55.526 54.000 0.142 0.000 0.834 65 D CB -0.429 40.428 40.800 0.095 0.000 0.955 65 D HN 0.433 nan 8.370 nan 0.000 0.465 66 A N 0.547 123.426 122.820 0.098 0.000 1.933 66 A HA -0.129 4.191 4.320 0.000 0.000 0.218 66 A C 2.050 179.661 177.584 0.045 0.000 1.175 66 A CA 0.836 52.914 52.037 0.069 0.000 0.628 66 A CB -0.445 18.593 19.000 0.064 0.000 0.814 66 A HN 0.124 nan 8.150 nan 0.000 0.444 67 L N -0.292 120.958 121.223 0.044 0.000 2.056 67 L HA -0.087 4.253 4.340 0.000 0.000 0.207 67 L C 2.675 179.436 176.870 -0.181 0.000 1.078 67 L CA 2.342 57.129 54.840 -0.089 0.000 0.749 67 L CB -1.626 40.352 42.059 -0.135 0.000 0.901 67 L HN 0.362 nan 8.230 nan 0.000 0.433 68 T N -0.517 114.076 114.554 0.066 0.000 2.720 68 T HA -0.216 4.134 4.350 0.000 0.000 0.268 68 T C 1.720 176.476 174.700 0.093 0.000 1.037 68 T CA 1.676 63.880 62.100 0.173 0.000 1.144 68 T CB -0.289 68.818 68.868 0.397 0.000 0.864 68 T HN 0.311 nan 8.240 nan 0.000 0.444 69 N N 1.331 120.099 118.700 0.114 0.000 2.223 69 N HA -0.029 4.711 4.740 0.000 0.000 0.185 69 N C 1.822 177.448 175.510 0.193 0.000 1.016 69 N CA 1.391 54.538 53.050 0.162 0.000 0.863 69 N CB -0.379 38.168 38.487 0.100 0.000 0.983 69 N HN 0.362 nan 8.380 nan 0.000 0.429 70 A N -0.171 122.712 122.820 0.104 0.000 1.898 70 A HA -0.010 4.310 4.320 0.000 0.000 0.216 70 A C 2.376 180.067 177.584 0.178 0.000 1.181 70 A CA 1.393 53.512 52.037 0.137 0.000 0.620 70 A CB -0.755 18.298 19.000 0.088 0.000 0.819 70 A HN 0.171 nan 8.150 nan 0.000 0.442 71 V N -0.024 119.911 119.914 0.035 0.000 2.343 71 V HA -0.240 3.880 4.120 0.000 0.000 0.247 71 V C 3.044 179.107 176.094 -0.053 0.000 1.051 71 V CA 1.873 64.089 62.300 -0.140 0.000 1.036 71 V CB -1.235 30.353 31.823 -0.391 0.000 0.654 71 V HN 0.594 nan 8.190 nan 0.000 0.451 72 A N -1.284 121.531 122.820 -0.009 0.000 1.978 72 A HA -0.204 4.116 4.320 0.000 0.000 0.220 72 A C 1.711 179.103 177.584 -0.319 0.000 1.170 72 A CA 1.515 53.491 52.037 -0.102 0.000 0.636 72 A CB -0.515 18.460 19.000 -0.041 0.000 0.810 72 A HN 0.724 nan 8.150 nan 0.000 0.448 73 H N -1.349 117.732 119.070 0.018 0.000 2.481 73 H HA 0.202 4.758 4.556 0.000 0.000 0.273 73 H C 1.289 176.636 175.328 0.032 0.000 1.145 73 H CA 0.262 56.323 56.048 0.021 0.000 0.964 73 H CB 0.372 30.146 29.762 0.020 0.000 1.722 73 H HN 0.252 nan 8.280 nan 0.000 0.573 74 V N 0.526 120.484 119.914 0.074 0.000 2.688 74 V HA -0.199 3.921 4.120 0.000 0.000 0.256 74 V C 1.370 177.511 176.094 0.079 0.000 1.084 74 V CA 1.962 64.324 62.300 0.103 0.000 1.103 74 V CB 0.032 31.893 31.823 0.063 0.000 0.688 74 V HN 0.429 nan 8.190 nan 0.000 0.480 75 D N -0.622 119.810 120.400 0.053 0.000 2.333 75 D HA 0.014 4.654 4.640 0.000 0.000 0.208 75 D C 0.521 176.852 176.300 0.052 0.000 0.984 75 D CA 0.837 54.862 54.000 0.042 0.000 0.873 75 D CB 0.333 41.146 40.800 0.022 0.000 0.935 75 D HN 0.561 nan 8.370 nan 0.000 0.521 76 D N -0.041 120.409 120.400 0.083 0.000 2.938 76 D HA 0.167 4.808 4.640 0.000 0.000 0.369 76 D C 1.297 177.642 176.300 0.076 0.000 1.301 76 D CA -0.106 53.942 54.000 0.080 0.000 0.805 76 D CB 0.130 40.995 40.800 0.109 0.000 1.161 76 D HN -0.177 nan 8.370 nan 0.000 0.474 77 M N 0.090 119.721 119.600 0.053 0.000 2.132 77 M HA 0.007 4.487 4.480 0.000 0.000 0.263 77 M C -0.827 175.462 176.300 -0.018 0.000 1.065 77 M CA 1.495 56.808 55.300 0.022 0.000 1.122 77 M CB -0.897 31.704 32.600 0.001 0.000 1.365 77 M HN 0.137 nan 8.290 nan 0.000 0.411 78 P HA -0.132 nan 4.420 nan 0.000 0.215 78 P C 0.829 178.114 177.300 -0.026 0.000 1.153 78 P CA 1.402 64.484 63.100 -0.030 0.000 0.853 78 P CB -0.162 31.523 31.700 -0.024 0.000 0.788 79 N N -0.478 118.210 118.700 -0.020 0.000 2.171 79 N HA -0.085 4.655 4.740 0.000 0.000 0.184 79 N C 1.673 177.145 175.510 -0.062 0.000 1.021 79 N CA 1.278 54.311 53.050 -0.028 0.000 0.854 79 N CB -0.824 37.654 38.487 -0.015 0.000 0.994 79 N HN -0.092 nan 8.380 nan 0.000 0.426 80 A N 0.333 123.096 122.820 -0.096 0.000 1.940 80 A HA -0.034 4.286 4.320 0.000 0.000 0.219 80 A C 1.788 179.310 177.584 -0.104 0.000 1.176 80 A CA 1.083 53.007 52.037 -0.188 0.000 0.631 80 A CB -0.616 18.234 19.000 -0.250 0.000 0.814 80 A HN 0.382 nan 8.150 nan 0.000 0.446 81 L N -0.688 120.499 121.223 -0.060 0.000 2.700 81 L HA 0.118 4.458 4.340 0.000 0.000 0.234 81 L C 2.170 179.032 176.870 -0.012 0.000 1.156 81 L CA 0.283 55.103 54.840 -0.034 0.000 0.946 81 L CB -0.017 42.012 42.059 -0.050 0.000 1.216 81 L HN 0.388 nan 8.230 nan 0.000 0.493 82 S N 1.135 116.827 115.700 -0.013 0.000 2.359 82 S HA -0.267 4.204 4.470 0.000 0.000 0.223 82 S C 2.201 176.819 174.600 0.031 0.000 1.039 82 S CA 1.905 60.109 58.200 0.006 0.000 1.042 82 S CB 0.092 63.293 63.200 0.002 0.000 0.915 82 S HN 0.555 nan 8.310 nan 0.000 0.439 83 A N 0.884 123.723 122.820 0.031 0.000 1.969 83 A HA 0.092 4.412 4.320 0.000 0.000 0.218 83 A C 2.190 179.824 177.584 0.084 0.000 1.169 83 A CA 1.117 53.185 52.037 0.052 0.000 0.635 83 A CB -0.591 18.433 19.000 0.040 0.000 0.810 83 A HN 0.571 nan 8.150 nan 0.000 0.445 84 L N -0.598 120.683 121.223 0.097 0.000 2.156 84 L HA -0.112 4.228 4.340 0.000 0.000 0.208 84 L C 2.736 179.745 176.870 0.230 0.000 1.095 84 L CA 1.308 56.261 54.840 0.188 0.000 0.770 84 L CB -0.355 41.796 42.059 0.154 0.000 0.914 84 L HN 0.350 nan 8.230 nan 0.000 0.439 85 S N -0.308 115.455 115.700 0.104 0.000 2.368 85 S HA -0.167 4.303 4.470 0.000 0.000 0.224 85 S C 1.459 176.102 174.600 0.071 0.000 1.029 85 S CA 1.187 59.432 58.200 0.075 0.000 0.988 85 S CB -0.204 63.007 63.200 0.017 0.000 0.838 85 S HN 0.430 nan 8.310 nan 0.000 0.462 86 D N 1.389 121.835 120.400 0.077 0.000 2.104 86 D HA -0.081 4.559 4.640 0.000 0.000 0.194 86 D C 1.942 178.273 176.300 0.052 0.000 0.994 86 D CA 0.672 54.733 54.000 0.101 0.000 0.830 86 D CB -0.552 40.332 40.800 0.141 0.000 0.959 86 D HN 0.208 nan 8.370 nan 0.000 0.452 87 L N 0.574 121.840 121.223 0.073 0.000 2.012 87 L HA -0.208 4.132 4.340 0.000 0.000 0.210 87 L C 2.054 178.880 176.870 -0.073 0.000 1.073 87 L CA 1.992 56.835 54.840 0.005 0.000 0.748 87 L CB -0.662 41.399 42.059 0.004 0.000 0.891 87 L HN 0.057 nan 8.230 nan 0.000 0.431 88 H N -0.756 118.318 119.070 0.006 0.000 2.357 88 H HA 0.082 4.638 4.556 0.000 0.000 0.301 88 H C 2.149 177.324 175.328 -0.256 0.000 1.082 88 H CA 1.376 57.447 56.048 0.038 0.000 1.342 88 H CB -0.479 29.458 29.762 0.291 0.000 1.389 88 H HN 0.498 nan 8.280 nan 0.000 0.511 89 A N 0.523 123.146 122.820 -0.327 0.000 1.873 89 A HA -0.172 4.148 4.320 0.000 0.000 0.215 89 A C 1.528 178.620 177.584 -0.820 0.000 1.186 89 A CA 1.748 53.214 52.037 -0.952 0.000 0.616 89 A CB -0.271 18.250 19.000 -0.800 0.000 0.823 89 A HN 0.479 nan 8.150 nan 0.000 0.442 90 H N -1.909 117.046 119.070 -0.191 0.000 2.639 90 H HA 0.187 4.744 4.556 0.000 0.000 0.267 90 H C 1.757 177.015 175.328 -0.117 0.000 0.958 90 H CA 1.255 57.222 56.048 -0.136 0.000 1.221 90 H CB 0.376 30.091 29.762 -0.079 0.000 1.446 90 H HN 0.593 nan 8.280 nan 0.000 0.512 91 K N 0.689 121.059 120.400 -0.050 0.000 2.363 91 K HA 0.134 4.454 4.320 0.000 0.000 0.215 91 K C 1.888 178.428 176.600 -0.099 0.000 1.179 91 K CA 0.024 56.274 56.287 -0.061 0.000 0.856 91 K CB 0.365 32.833 32.500 -0.054 0.000 1.371 91 K HN -0.022 nan 8.250 nan 0.000 0.455 92 L N 1.063 122.201 121.223 -0.142 0.000 2.027 92 L HA 0.013 4.353 4.340 0.000 0.000 0.206 92 L C 0.585 177.416 176.870 -0.066 0.000 1.074 92 L CA 0.955 55.710 54.840 -0.140 0.000 0.745 92 L CB -0.424 41.484 42.059 -0.250 0.000 0.898 92 L HN 0.299 nan 8.230 nan 0.000 0.433 93 R N -0.296 120.141 120.500 -0.105 0.000 3.264 93 R HA -0.134 4.206 4.340 0.000 0.000 0.251 93 R C -0.668 175.702 176.300 0.116 0.000 0.971 93 R CA -0.210 55.830 56.100 -0.100 0.000 0.658 93 R CB -1.967 28.273 30.300 -0.098 0.000 1.095 93 R HN 0.096 nan 8.270 nan 0.000 0.443 94 V N 1.304 121.296 119.914 0.131 0.000 2.521 94 V HA -0.016 4.105 4.120 0.000 0.000 0.286 94 V C 1.216 177.445 176.094 0.226 0.000 1.034 94 V CA -0.039 62.186 62.300 -0.125 0.000 1.045 94 V CB 1.127 32.762 31.823 -0.314 0.000 0.974 94 V HN 0.224 nan 8.190 nan 0.000 0.480 95 D N 6.774 127.290 120.400 0.195 0.000 2.493 95 D HA 0.020 4.660 4.640 0.000 0.000 0.240 95 D C -1.514 174.896 176.300 0.185 0.000 1.142 95 D CA -1.107 53.038 54.000 0.242 0.000 0.872 95 D CB 1.845 42.786 40.800 0.235 0.000 1.173 95 D HN 0.272 nan 8.370 nan 0.000 0.467 96 P HA -0.160 nan 4.420 nan 0.000 0.217 96 P C 1.641 179.026 177.300 0.141 0.000 1.148 96 P CA 0.399 63.538 63.100 0.065 0.000 0.828 96 P CB 0.290 31.890 31.700 -0.165 0.000 0.783 97 V N -0.207 119.752 119.914 0.075 0.000 2.380 97 V HA -0.320 3.801 4.120 0.000 0.000 0.251 97 V C 1.769 177.870 176.094 0.011 0.000 1.063 97 V CA 2.265 64.586 62.300 0.034 0.000 1.055 97 V CB -1.402 30.442 31.823 0.034 0.000 0.657 97 V HN 0.193 nan 8.190 nan 0.000 0.455 98 N N -0.584 118.113 118.700 -0.006 0.000 2.289 98 N HA -0.127 4.613 4.740 0.000 0.000 0.184 98 N C 1.559 176.949 175.510 -0.200 0.000 1.016 98 N CA 1.221 54.193 53.050 -0.130 0.000 0.872 98 N CB -0.307 38.050 38.487 -0.217 0.000 0.973 98 N HN 0.476 nan 8.380 nan 0.000 0.433 99 F N 1.755 121.638 119.950 -0.111 0.000 2.216 99 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 99 F C 2.352 178.092 175.800 -0.099 0.000 1.085 99 F CA 0.928 58.859 58.000 -0.115 0.000 1.326 99 F CB -0.236 38.669 39.000 -0.159 0.000 1.027 99 F HN 0.101 nan 8.300 nan 0.000 0.497 100 K N 1.118 121.549 120.400 0.051 0.000 2.097 100 K HA -0.132 4.188 4.320 0.000 0.000 0.205 100 K C 1.819 178.385 176.600 -0.057 0.000 1.050 100 K CA 1.524 57.807 56.287 -0.007 0.000 0.938 100 K CB -0.687 31.789 32.500 -0.040 0.000 0.718 100 K HN 0.338 nan 8.250 nan 0.000 0.442 101 L N 1.007 122.130 121.223 -0.166 0.000 2.056 101 L HA -0.088 4.252 4.340 0.000 0.000 0.207 101 L C 2.734 179.569 176.870 -0.058 0.000 1.078 101 L CA 0.803 55.462 54.840 -0.301 0.000 0.749 101 L CB -0.542 41.197 42.059 -0.532 0.000 0.901 101 L HN 0.190 nan 8.230 nan 0.000 0.433 102 L N -0.610 120.581 121.223 -0.053 0.000 2.056 102 L HA -0.178 4.162 4.340 0.000 0.000 0.207 102 L C 2.734 179.626 176.870 0.037 0.000 1.078 102 L CA 1.109 55.937 54.840 -0.019 0.000 0.749 102 L CB -0.038 41.980 42.059 -0.068 0.000 0.901 102 L HN 0.249 nan 8.230 nan 0.000 0.433 103 S N -1.079 114.654 115.700 0.056 0.000 2.359 103 S HA -0.298 4.172 4.470 0.000 0.000 0.224 103 S C 1.796 176.473 174.600 0.127 0.000 1.035 103 S CA 1.659 59.912 58.200 0.089 0.000 1.018 103 S CB -0.486 62.763 63.200 0.081 0.000 0.876 103 S HN 0.619 nan 8.310 nan 0.000 0.448 104 H N 0.660 119.763 119.070 0.055 0.000 2.319 104 H HA -0.098 4.458 4.556 0.000 0.000 0.299 104 H C 2.138 177.524 175.328 0.096 0.000 1.092 104 H CA 1.863 57.965 56.048 0.091 0.000 1.302 104 H CB -0.817 29.002 29.762 0.095 0.000 1.373 104 H HN 0.381 nan 8.280 nan 0.000 0.497 105 C N -0.050 119.239 119.300 -0.019 0.000 2.422 105 C HA -0.057 4.403 4.460 0.000 0.000 0.279 105 C C 2.780 177.718 174.990 -0.087 0.000 1.305 105 C CA 0.517 59.483 59.018 -0.087 0.000 1.757 105 C CB -1.122 26.639 27.740 0.034 0.000 1.962 105 C HN 0.535 nan 8.230 nan 0.000 0.499 106 L N 0.380 121.595 121.223 -0.014 0.000 2.056 106 L HA -0.028 4.312 4.340 0.000 0.000 0.207 106 L C 2.345 179.213 176.870 -0.003 0.000 1.078 106 L CA 1.627 56.491 54.840 0.040 0.000 0.749 106 L CB -1.170 40.959 42.059 0.116 0.000 0.901 106 L HN 0.321 nan 8.230 nan 0.000 0.433 107 L N -1.782 119.432 121.223 -0.015 0.000 2.017 107 L HA -0.222 4.118 4.340 0.000 0.000 0.208 107 L C 2.437 179.122 176.870 -0.308 0.000 1.073 107 L CA 0.866 55.674 54.840 -0.052 0.000 0.745 107 L CB -0.545 41.564 42.059 0.083 0.000 0.894 107 L HN 0.067 nan 8.230 nan 0.000 0.432 108 V N -0.514 119.203 119.914 -0.329 0.000 2.332 108 V HA -0.299 3.821 4.120 0.000 0.000 0.248 108 V C 2.531 178.427 176.094 -0.330 0.000 1.055 108 V CA 2.353 64.438 62.300 -0.359 0.000 1.038 108 V CB -0.873 30.741 31.823 -0.348 0.000 0.651 108 V HN 0.504 nan 8.190 nan 0.000 0.450 109 T N 0.256 114.666 114.554 -0.240 0.000 2.746 109 T HA -0.126 4.224 4.350 0.000 0.000 0.267 109 T C 1.878 176.415 174.700 -0.271 0.000 1.039 109 T CA 1.263 63.250 62.100 -0.189 0.000 1.142 109 T CB -0.296 68.508 68.868 -0.106 0.000 0.866 109 T HN 0.157 nan 8.240 nan 0.000 0.444 110 L N 1.339 122.381 121.223 -0.303 0.000 2.017 110 L HA 0.059 4.399 4.340 0.000 0.000 0.208 110 L C 2.850 179.397 176.870 -0.538 0.000 1.073 110 L CA 1.571 56.219 54.840 -0.321 0.000 0.745 110 L CB -1.527 40.465 42.059 -0.112 0.000 0.894 110 L HN 0.249 nan 8.230 nan 0.000 0.432 111 A N -0.599 121.652 122.820 -0.949 0.000 1.892 111 A HA -0.223 4.097 4.320 0.000 0.000 0.218 111 A C 2.406 179.688 177.584 -0.503 0.000 1.188 111 A CA 2.110 53.497 52.037 -1.084 0.000 0.631 111 A CB -0.965 17.394 19.000 -1.069 0.000 0.822 111 A HN 0.410 nan 8.150 nan 0.000 0.447 112 A N -2.388 120.168 122.820 -0.439 0.000 2.119 112 A HA -0.080 4.240 4.320 0.000 0.000 0.217 112 A C 1.882 179.137 177.584 -0.549 0.000 1.153 112 A CA 1.399 53.181 52.037 -0.426 0.000 0.692 112 A CB -0.568 18.176 19.000 -0.427 0.000 0.799 112 A HN 0.707 nan 8.150 nan 0.000 0.458 113 H N -1.998 116.847 119.070 -0.374 0.000 2.855 113 H HA 0.335 4.891 4.556 0.000 0.000 0.259 113 H C -0.107 175.088 175.328 -0.221 0.000 0.972 113 H CA 0.163 55.995 56.048 -0.359 0.000 1.213 113 H CB 0.554 29.887 29.762 -0.715 0.000 1.451 113 H HN 0.242 nan 8.280 nan 0.000 0.484 114 L N 3.599 124.772 121.223 -0.084 0.000 2.679 114 L HA 0.177 4.517 4.340 0.000 0.000 0.238 114 L C -1.633 175.254 176.870 0.028 0.000 1.330 114 L CA -1.302 53.538 54.840 0.001 0.000 0.935 114 L CB 1.490 43.577 42.059 0.047 0.000 1.243 114 L HN -0.020 nan 8.230 nan 0.000 0.484 115 P HA -0.238 nan 4.420 nan 0.000 0.212 115 P C 1.485 178.829 177.300 0.073 0.000 1.178 115 P CA 1.718 64.833 63.100 0.024 0.000 0.915 115 P CB 0.445 32.137 31.700 -0.014 0.000 0.788 116 A N 0.688 123.539 122.820 0.052 0.000 1.917 116 A HA -0.213 4.107 4.320 0.000 0.000 0.219 116 A C 2.103 179.730 177.584 0.073 0.000 1.182 116 A CA 2.136 54.205 52.037 0.053 0.000 0.633 116 A CB -1.063 17.958 19.000 0.036 0.000 0.819 116 A HN 0.241 nan 8.150 nan 0.000 0.448 117 E N -0.981 119.276 120.200 0.095 0.000 2.216 117 E HA -0.035 4.315 4.350 0.000 0.000 0.192 117 E C 0.530 177.222 176.600 0.153 0.000 0.988 117 E CA 0.123 56.588 56.400 0.108 0.000 0.834 117 E CB -0.599 29.167 29.700 0.111 0.000 0.772 117 E HN 0.540 nan 8.360 nan 0.000 0.479 118 F N 4.111 124.071 119.950 0.017 0.000 2.651 118 F HA 0.039 4.566 4.527 0.000 0.000 0.369 118 F C 0.555 176.381 175.800 0.042 0.000 1.187 118 F CA -0.337 57.675 58.000 0.020 0.000 1.335 118 F CB -0.626 38.361 39.000 -0.023 0.000 1.707 118 F HN -0.203 nan 8.300 nan 0.000 0.637 119 T N -0.006 114.490 114.554 -0.097 0.000 2.788 119 T HA 0.234 4.584 4.350 0.000 0.000 0.287 119 T C -1.516 173.068 174.700 -0.193 0.000 1.007 119 T CA -1.574 60.470 62.100 -0.092 0.000 1.005 119 T CB 1.256 70.100 68.868 -0.040 0.000 1.012 119 T HN 0.067 nan 8.240 nan 0.000 0.530 120 P HA -0.021 nan 4.420 nan 0.000 0.216 120 P C 1.621 178.842 177.300 -0.132 0.000 1.150 120 P CA 1.497 64.532 63.100 -0.109 0.000 0.837 120 P CB -0.316 31.346 31.700 -0.063 0.000 0.786 121 A N -0.702 122.061 122.820 -0.096 0.000 1.898 121 A HA -0.130 4.190 4.320 0.000 0.000 0.216 121 A C 2.328 179.866 177.584 -0.076 0.000 1.181 121 A CA 1.664 53.656 52.037 -0.074 0.000 0.620 121 A CB -1.624 17.348 19.000 -0.047 0.000 0.819 121 A HN 0.039 nan 8.150 nan 0.000 0.442 122 V N -0.421 119.433 119.914 -0.100 0.000 2.427 122 V HA -0.267 3.853 4.120 0.000 0.000 0.248 122 V C 2.396 178.423 176.094 -0.112 0.000 1.051 122 V CA 2.146 64.397 62.300 -0.082 0.000 1.048 122 V CB -1.039 30.748 31.823 -0.060 0.000 0.666 122 V HN 0.865 nan 8.190 nan 0.000 0.456 123 H N 0.376 119.163 119.070 -0.471 0.000 2.319 123 H HA -0.196 4.360 4.556 0.000 0.000 0.299 123 H C 2.254 177.493 175.328 -0.147 0.000 1.092 123 H CA 1.511 57.229 56.048 -0.549 0.000 1.302 123 H CB 0.102 29.383 29.762 -0.802 0.000 1.373 123 H HN 0.412 nan 8.280 nan 0.000 0.497 124 A N 0.248 123.030 122.820 -0.062 0.000 1.877 124 A HA -0.170 4.150 4.320 0.000 0.000 0.216 124 A C 2.616 180.217 177.584 0.028 0.000 1.186 124 A CA 1.777 53.779 52.037 -0.058 0.000 0.620 124 A CB -0.818 18.124 19.000 -0.096 0.000 0.822 124 A HN 0.509 nan 8.150 nan 0.000 0.443 125 S N -0.166 115.552 115.700 0.030 0.000 2.368 125 S HA -0.094 4.376 4.470 0.000 0.000 0.225 125 S C 1.832 176.512 174.600 0.133 0.000 1.030 125 S CA 1.459 59.695 58.200 0.060 0.000 0.999 125 S CB -0.450 62.767 63.200 0.030 0.000 0.844 125 S HN 0.497 nan 8.310 nan 0.000 0.459 126 L N 1.016 122.337 121.223 0.163 0.000 2.093 126 L HA -0.151 4.189 4.340 0.000 0.000 0.208 126 L C 2.376 179.418 176.870 0.287 0.000 1.085 126 L CA 1.371 56.371 54.840 0.266 0.000 0.755 126 L CB -0.526 41.717 42.059 0.306 0.000 0.904 126 L HN 0.264 nan 8.230 nan 0.000 0.435 127 D N 0.149 120.691 120.400 0.238 0.000 2.117 127 D HA -0.189 4.451 4.640 0.000 0.000 0.197 127 D C 2.172 178.549 176.300 0.129 0.000 0.987 127 D CA 1.352 55.468 54.000 0.195 0.000 0.829 127 D CB 0.181 41.098 40.800 0.196 0.000 0.961 127 D HN 0.099 nan 8.370 nan 0.000 0.460 128 K N -0.799 119.670 120.400 0.116 0.000 2.026 128 K HA -0.130 4.190 4.320 0.000 0.000 0.208 128 K C 2.099 178.754 176.600 0.091 0.000 1.048 128 K CA 1.006 57.340 56.287 0.079 0.000 0.929 128 K CB -0.383 32.160 32.500 0.072 0.000 0.713 128 K HN 0.196 nan 8.250 nan 0.000 0.439 129 F N 2.056 122.008 119.950 0.003 0.000 2.069 129 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 129 F C 1.767 177.550 175.800 -0.030 0.000 1.113 129 F CA 1.451 59.438 58.000 -0.021 0.000 1.214 129 F CB -0.354 38.630 39.000 -0.026 0.000 0.978 129 F HN -0.118 nan 8.300 nan 0.000 0.474 130 L N 0.101 121.249 121.223 -0.126 0.000 2.083 130 L HA -0.180 4.160 4.340 0.000 0.000 0.209 130 L C 2.799 179.558 176.870 -0.186 0.000 1.083 130 L CA 1.089 55.798 54.840 -0.218 0.000 0.752 130 L CB -1.264 40.797 42.059 0.003 0.000 0.899 130 L HN 0.297 nan 8.230 nan 0.000 0.433 131 A N -0.563 122.196 122.820 -0.101 0.000 1.933 131 A HA -0.174 4.146 4.320 0.000 0.000 0.218 131 A C 2.516 180.002 177.584 -0.165 0.000 1.175 131 A CA 2.012 53.988 52.037 -0.102 0.000 0.628 131 A CB -0.504 18.466 19.000 -0.051 0.000 0.814 131 A HN 0.381 nan 8.150 nan 0.000 0.444 132 S N -0.395 115.189 115.700 -0.192 0.000 2.368 132 S HA -0.114 4.356 4.470 0.000 0.000 0.224 132 S C 1.896 176.326 174.600 -0.283 0.000 1.029 132 S CA 1.341 59.420 58.200 -0.202 0.000 0.988 132 S CB -0.483 62.620 63.200 -0.161 0.000 0.838 132 S HN 0.341 nan 8.310 nan 0.000 0.462 133 V N 2.018 121.680 119.914 -0.421 0.000 2.287 133 V HA -0.186 3.934 4.120 0.000 0.000 0.248 133 V C 2.453 178.349 176.094 -0.330 0.000 1.053 133 V CA 2.023 64.080 62.300 -0.406 0.000 1.027 133 V CB -1.008 30.497 31.823 -0.529 0.000 0.646 133 V HN 0.440 nan 8.190 nan 0.000 0.447 134 S N -0.335 115.181 115.700 -0.306 0.000 2.370 134 S HA -0.227 4.243 4.470 0.000 0.000 0.226 134 S C 2.057 176.358 174.600 -0.499 0.000 1.033 134 S CA 1.991 59.948 58.200 -0.406 0.000 1.011 134 S CB -0.524 62.535 63.200 -0.235 0.000 0.852 134 S HN 0.692 nan 8.310 nan 0.000 0.457 135 T N 2.170 116.521 114.554 -0.338 0.000 2.720 135 T HA -0.070 4.280 4.350 0.000 0.000 0.268 135 T C 1.950 176.478 174.700 -0.288 0.000 1.037 135 T CA 1.273 63.198 62.100 -0.292 0.000 1.144 135 T CB -0.466 68.286 68.868 -0.193 0.000 0.864 135 T HN 0.187 nan 8.240 nan 0.000 0.444 136 V N 1.609 121.367 119.914 -0.259 0.000 2.261 136 V HA -0.113 4.007 4.120 0.000 0.000 0.246 136 V C 2.509 178.460 176.094 -0.239 0.000 1.047 136 V CA 1.464 63.642 62.300 -0.205 0.000 1.015 136 V CB -0.669 31.054 31.823 -0.167 0.000 0.642 136 V HN 0.460 nan 8.190 nan 0.000 0.446 137 L N 0.657 121.671 121.223 -0.347 0.000 2.187 137 L HA -0.149 4.191 4.340 0.000 0.000 0.213 137 L C 2.283 178.911 176.870 -0.403 0.000 1.100 137 L CA 2.058 56.663 54.840 -0.391 0.000 0.765 137 L CB -0.848 40.883 42.059 -0.548 0.000 0.904 137 L HN 0.631 nan 8.230 nan 0.000 0.437 138 T N -5.683 108.532 114.554 -0.564 0.000 3.054 138 T HA 0.034 4.384 4.350 0.000 0.000 0.255 138 T C 1.758 176.278 174.700 -0.300 0.000 1.035 138 T CA 0.397 62.083 62.100 -0.690 0.000 0.941 138 T CB 0.175 68.416 68.868 -1.045 0.000 1.026 138 T HN 0.312 nan 8.240 nan 0.000 0.533 139 S N 2.048 117.638 115.700 -0.184 0.000 2.419 139 S HA -0.049 4.421 4.470 0.000 0.000 0.235 139 S C 1.578 176.177 174.600 -0.002 0.000 1.019 139 S CA 0.646 58.790 58.200 -0.093 0.000 0.982 139 S CB -0.467 62.681 63.200 -0.085 0.000 0.789 139 S HN 0.544 nan 8.310 nan 0.000 0.490 140 K N -0.546 119.889 120.400 0.059 0.000 2.397 140 K HA 0.317 4.637 4.320 0.000 0.000 0.202 140 K C 0.472 177.119 176.600 0.079 0.000 1.022 140 K CA -0.254 56.075 56.287 0.070 0.000 1.141 140 K CB 0.017 32.544 32.500 0.045 0.000 0.857 140 K HN 0.244 nan 8.250 nan 0.000 0.514 141 Y N 1.646 121.879 120.300 -0.112 0.000 2.224 141 Y HA -0.183 4.368 4.550 0.000 0.000 0.289 141 Y C 1.019 176.907 175.900 -0.020 0.000 1.146 141 Y CA 0.985 59.030 58.100 -0.092 0.000 1.182 141 Y CB 0.060 38.478 38.460 -0.071 0.000 0.983 141 Y HN 0.118 nan 8.280 nan 0.000 0.524 142 R N 0.000 120.588 120.500 0.147 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.159 56.100 0.099 0.000 0.921 142 R CB 0.000 30.354 30.300 0.089 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535