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 1hco_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.169 176.094 0.126 0.000 1.182 1 V CA 0.000 62.333 62.300 0.055 0.000 1.235 1 V CB 0.000 31.844 31.823 0.035 0.000 1.184 2 H N 0.385 119.437 119.070 -0.030 0.000 1.981 2 H HA 0.263 4.792 4.556 -0.044 0.000 0.117 2 H C -0.507 174.794 175.328 -0.044 0.000 1.251 2 H CA 0.301 56.330 56.048 -0.031 0.000 0.856 2 H CB 0.327 30.075 29.762 -0.023 0.000 0.469 2 H HN 0.758 nan 8.280 nan 0.000 0.213 3 L N 3.089 124.285 121.223 -0.045 0.000 2.277 3 L HA -0.137 4.177 4.340 -0.043 0.000 0.426 3 L C -0.091 176.627 176.870 -0.254 0.000 1.004 3 L CA 1.629 56.388 54.840 -0.134 0.000 1.153 3 L CB -0.954 41.035 42.059 -0.117 0.000 0.484 3 L HN 0.781 nan 8.230 nan 0.000 0.512 4 T N 1.770 116.177 114.554 -0.246 0.000 2.845 4 T HA 0.494 4.818 4.350 -0.043 0.000 0.288 4 T C -0.802 173.795 174.700 -0.172 0.000 0.980 4 T CA -1.265 60.675 62.100 -0.266 0.000 1.071 4 T CB 1.871 70.610 68.868 -0.214 0.000 0.941 4 T HN 0.564 nan 8.240 nan 0.000 0.487 5 P HA -0.383 nan 4.420 nan 0.000 0.227 5 P C 1.104 178.343 177.300 -0.102 0.000 1.106 5 P CA 2.344 65.379 63.100 -0.108 0.000 0.998 5 P CB -0.059 31.589 31.700 -0.087 0.000 0.769 6 E N -0.475 119.667 120.200 -0.097 0.000 2.533 6 E HA -0.115 4.209 4.350 -0.043 0.000 0.201 6 E C 1.530 178.070 176.600 -0.101 0.000 1.097 6 E CA 0.585 56.932 56.400 -0.088 0.000 0.887 6 E CB -0.323 29.332 29.700 -0.074 0.000 0.855 6 E HN 0.455 nan 8.360 nan 0.000 0.540 7 E N 0.502 120.629 120.200 -0.123 0.000 2.290 7 E HA 0.003 4.327 4.350 -0.043 0.000 0.195 7 E C 1.532 178.035 176.600 -0.161 0.000 0.938 7 E CA -0.463 55.851 56.400 -0.143 0.000 1.018 7 E CB 0.049 29.665 29.700 -0.141 0.000 1.042 7 E HN -0.084 nan 8.360 nan 0.000 0.483 8 K N 1.135 121.442 120.400 -0.154 0.000 2.159 8 K HA -0.268 4.026 4.320 -0.043 0.000 0.217 8 K C 2.204 178.723 176.600 -0.135 0.000 1.048 8 K CA 2.225 58.424 56.287 -0.147 0.000 0.941 8 K CB -0.797 31.631 32.500 -0.119 0.000 0.738 8 K HN 0.240 nan 8.250 nan 0.000 0.469 9 S N -1.021 114.613 115.700 -0.110 0.000 2.461 9 S HA 0.096 4.540 4.470 -0.043 0.000 0.228 9 S C 1.974 176.528 174.600 -0.078 0.000 1.005 9 S CA 0.886 59.036 58.200 -0.083 0.000 0.942 9 S CB 0.197 63.358 63.200 -0.065 0.000 0.776 9 S HN 0.315 nan 8.310 nan 0.000 0.514 10 A N 1.020 123.778 122.820 -0.104 0.000 1.935 10 A HA 0.285 4.579 4.320 -0.043 0.000 0.214 10 A C 2.296 179.827 177.584 -0.088 0.000 1.178 10 A CA 0.977 52.960 52.037 -0.089 0.000 0.640 10 A CB -0.869 18.064 19.000 -0.111 0.000 0.825 10 A HN 0.400 nan 8.150 nan 0.000 0.447 11 V N -0.718 119.079 119.914 -0.195 0.000 2.229 11 V HA -0.204 3.890 4.120 -0.043 0.000 0.243 11 V C 2.729 178.784 176.094 -0.066 0.000 1.042 11 V CA 2.606 64.719 62.300 -0.311 0.000 1.000 11 V CB -0.809 30.679 31.823 -0.558 0.000 0.637 11 V HN 0.549 nan 8.190 nan 0.000 0.446 12 T N -0.006 114.500 114.554 -0.080 0.000 2.778 12 T HA -0.185 4.139 4.350 -0.043 0.000 0.269 12 T C 1.423 176.180 174.700 0.096 0.000 1.050 12 T CA 1.556 63.660 62.100 0.007 0.000 1.137 12 T CB -0.304 68.548 68.868 -0.027 0.000 0.860 12 T HN 0.534 nan 8.240 nan 0.000 0.468 13 A N -0.429 122.423 122.820 0.052 0.000 2.337 13 A HA 0.465 4.759 4.320 -0.043 0.000 0.227 13 A C 1.808 179.406 177.584 0.024 0.000 1.259 13 A CA 0.016 52.081 52.037 0.047 0.000 0.870 13 A CB -0.214 18.785 19.000 -0.002 0.000 0.927 13 A HN 0.527 nan 8.150 nan 0.000 0.497 14 L N -2.524 118.754 121.223 0.092 0.000 2.541 14 L HA 0.131 4.445 4.340 -0.043 0.000 0.187 14 L C 2.063 179.021 176.870 0.147 0.000 1.098 14 L CA 0.193 54.979 54.840 -0.090 0.000 0.846 14 L CB -0.373 41.700 42.059 0.024 0.000 1.151 14 L HN 0.670 nan 8.230 nan 0.000 0.492 15 W N 1.264 122.638 121.300 0.124 0.000 2.258 15 W HA -0.264 4.369 4.660 -0.045 0.000 0.302 15 W C 1.324 177.919 176.519 0.127 0.000 1.241 15 W CA 1.408 58.851 57.345 0.163 0.000 1.246 15 W CB -0.117 29.442 29.460 0.165 0.000 1.134 15 W HN 0.410 nan 8.180 nan 0.000 0.531 16 G N -0.936 107.991 108.800 0.211 0.000 3.434 16 G HA2 0.003 3.937 3.960 -0.043 0.000 0.258 16 G HA3 0.003 3.937 3.960 -0.043 0.000 0.258 16 G C 1.099 176.041 174.900 0.070 0.000 1.128 16 G CA -0.203 44.955 45.100 0.098 0.000 0.792 16 G HN 0.096 nan 8.290 nan 0.000 0.539 17 K N -0.014 120.450 120.400 0.107 0.000 2.373 17 K HA 0.215 4.509 4.320 -0.043 0.000 0.200 17 K C 0.047 176.779 176.600 0.221 0.000 1.054 17 K CA -0.040 56.342 56.287 0.158 0.000 1.065 17 K CB 1.023 33.592 32.500 0.115 0.000 0.886 17 K HN 0.085 nan 8.250 nan 0.000 0.546 18 V N 3.457 123.429 119.914 0.096 0.000 2.387 18 V HA -0.007 4.087 4.120 -0.043 0.000 0.260 18 V C 0.519 176.472 176.094 -0.234 0.000 1.054 18 V CA -0.233 62.005 62.300 -0.103 0.000 0.967 18 V CB 0.639 32.191 31.823 -0.451 0.000 1.036 18 V HN 0.233 nan 8.190 nan 0.000 0.481 19 N N 5.672 124.249 118.700 -0.206 0.000 3.085 19 N HA -0.073 4.641 4.740 -0.043 0.000 0.313 19 N C 1.489 176.870 175.510 -0.215 0.000 1.277 19 N CA 0.837 53.779 53.050 -0.180 0.000 1.150 19 N CB -0.283 38.119 38.487 -0.142 0.000 1.437 19 N HN 0.642 nan 8.380 nan 0.000 0.558 20 V N 0.800 120.554 119.914 -0.267 0.000 2.352 20 V HA -0.428 3.666 4.120 -0.043 0.000 0.242 20 V C 1.645 177.648 176.094 -0.152 0.000 1.032 20 V CA 2.777 64.934 62.300 -0.238 0.000 1.108 20 V CB -1.149 30.572 31.823 -0.171 0.000 0.838 20 V HN 0.423 nan 8.190 nan 0.000 0.488 21 D N 0.235 120.577 120.400 -0.097 0.000 2.369 21 D HA -0.135 4.479 4.640 -0.043 0.000 0.213 21 D C 1.710 177.974 176.300 -0.060 0.000 0.982 21 D CA 1.768 55.732 54.000 -0.059 0.000 0.931 21 D CB -0.222 40.555 40.800 -0.039 0.000 0.889 21 D HN 0.913 nan 8.370 nan 0.000 0.487 22 E N -1.286 118.857 120.200 -0.095 0.000 2.876 22 E HA 0.132 4.456 4.350 -0.043 0.000 0.208 22 E C 0.692 177.208 176.600 -0.140 0.000 0.981 22 E CA 0.029 56.379 56.400 -0.084 0.000 1.174 22 E CB 1.245 30.909 29.700 -0.058 0.000 1.047 22 E HN 0.108 nan 8.360 nan 0.000 0.477 23 V N -0.478 119.319 119.914 -0.195 0.000 3.102 23 V HA 0.071 4.165 4.120 -0.043 0.000 0.225 23 V C 2.199 178.191 176.094 -0.171 0.000 1.301 23 V CA 1.116 63.245 62.300 -0.285 0.000 1.308 23 V CB -0.094 31.465 31.823 -0.440 0.000 1.129 23 V HN 0.353 nan 8.190 nan 0.000 0.502 24 G N 1.125 109.843 108.800 -0.137 0.000 2.663 24 G HA2 -0.301 3.633 3.960 -0.043 0.000 0.222 24 G HA3 -0.301 3.633 3.960 -0.043 0.000 0.222 24 G C 1.349 176.228 174.900 -0.035 0.000 1.146 24 G CA 1.530 46.594 45.100 -0.060 0.000 0.764 24 G HN 0.694 nan 8.290 nan 0.000 0.608 25 G N -0.949 107.830 108.800 -0.035 0.000 3.189 25 G HA2 0.283 4.217 3.960 -0.043 0.000 0.225 25 G HA3 0.283 4.217 3.960 -0.043 0.000 0.225 25 G C 1.203 176.088 174.900 -0.024 0.000 1.159 25 G CA 0.602 45.694 45.100 -0.014 0.000 0.763 25 G HN 0.431 nan 8.290 nan 0.000 0.549 26 E N 0.435 120.610 120.200 -0.041 0.000 2.340 26 E HA 0.142 4.466 4.350 -0.043 0.000 0.194 26 E C 2.428 178.999 176.600 -0.047 0.000 0.996 26 E CA 0.585 56.971 56.400 -0.024 0.000 0.869 26 E CB 0.322 30.039 29.700 0.029 0.000 0.835 26 E HN 0.321 nan 8.360 nan 0.000 0.493 27 A N 1.182 123.968 122.820 -0.056 0.000 1.935 27 A HA -0.017 4.277 4.320 -0.043 0.000 0.214 27 A C 2.086 179.649 177.584 -0.035 0.000 1.178 27 A CA 0.370 52.377 52.037 -0.050 0.000 0.640 27 A CB -0.285 18.681 19.000 -0.057 0.000 0.825 27 A HN 0.280 nan 8.150 nan 0.000 0.447 28 L N -0.575 120.629 121.223 -0.032 0.000 2.162 28 L HA 0.022 4.336 4.340 -0.043 0.000 0.205 28 L C 2.312 179.116 176.870 -0.109 0.000 1.086 28 L CA 1.519 56.322 54.840 -0.062 0.000 0.778 28 L CB -1.214 40.827 42.059 -0.030 0.000 0.928 28 L HN 0.431 nan 8.230 nan 0.000 0.446 29 G N 0.256 109.012 108.800 -0.074 0.000 2.771 29 G HA2 -0.345 3.589 3.960 -0.043 0.000 0.214 29 G HA3 -0.345 3.589 3.960 -0.043 0.000 0.214 29 G C 1.384 176.219 174.900 -0.108 0.000 1.331 29 G CA 0.769 45.822 45.100 -0.079 0.000 0.812 29 G HN 0.253 nan 8.290 nan 0.000 0.628 30 R N -0.261 120.176 120.500 -0.105 0.000 2.372 30 R HA -0.103 4.211 4.340 -0.043 0.000 0.254 30 R C 2.337 178.534 176.300 -0.172 0.000 1.202 30 R CA 1.115 57.132 56.100 -0.140 0.000 1.042 30 R CB -0.438 29.783 30.300 -0.132 0.000 0.863 30 R HN 0.435 nan 8.270 nan 0.000 0.488 31 L N -0.658 120.493 121.223 -0.120 0.000 2.202 31 L HA 0.067 4.381 4.340 -0.043 0.000 0.205 31 L C 1.320 178.104 176.870 -0.143 0.000 1.083 31 L CA 1.265 56.065 54.840 -0.067 0.000 0.790 31 L CB 0.125 42.191 42.059 0.012 0.000 0.942 31 L HN 0.097 nan 8.230 nan 0.000 0.452 32 L N -1.770 119.346 121.223 -0.177 0.000 2.492 32 L HA 0.043 4.357 4.340 -0.043 0.000 0.223 32 L C 1.920 178.684 176.870 -0.177 0.000 1.132 32 L CA -0.059 54.672 54.840 -0.181 0.000 0.850 32 L CB -0.395 41.549 42.059 -0.192 0.000 0.966 32 L HN 0.072 nan 8.230 nan 0.000 0.454 33 V N -0.912 118.882 119.914 -0.199 0.000 2.581 33 V HA -0.066 4.028 4.120 -0.043 0.000 0.240 33 V C 2.258 178.191 176.094 -0.269 0.000 1.054 33 V CA 1.012 63.197 62.300 -0.191 0.000 1.076 33 V CB 0.632 32.357 31.823 -0.163 0.000 0.748 33 V HN 0.203 nan 8.190 nan 0.000 0.474 34 V N -1.682 117.986 119.914 -0.410 0.000 2.407 34 V HA -0.060 4.034 4.120 -0.043 0.000 0.245 34 V C 0.979 176.618 176.094 -0.758 0.000 1.041 34 V CA 1.167 63.080 62.300 -0.645 0.000 1.040 34 V CB -0.746 30.498 31.823 -0.966 0.000 0.671 34 V HN 0.562 nan 8.190 nan 0.000 0.455 35 Y N 1.478 121.536 120.300 -0.404 0.000 2.836 35 Y HA 0.424 4.964 4.550 -0.017 0.000 0.359 35 Y C -1.451 173.838 175.900 -1.018 0.000 1.060 35 Y CA -3.598 53.975 58.100 -0.880 0.000 1.161 35 Y CB -0.209 37.730 38.460 -0.869 0.000 1.225 35 Y HN 0.139 nan 8.280 nan 0.000 0.621 36 P HA -0.258 nan 4.420 nan 0.000 0.218 36 P C 1.072 178.335 177.300 -0.061 0.000 1.147 36 P CA 2.070 65.024 63.100 -0.243 0.000 0.827 36 P CB -0.031 31.619 31.700 -0.083 0.000 0.778 37 W N 1.166 122.558 121.300 0.155 0.000 2.374 37 W HA -0.137 4.504 4.660 -0.032 0.000 0.288 37 W C 1.967 178.649 176.519 0.271 0.000 1.218 37 W CA 1.737 59.179 57.345 0.162 0.000 1.245 37 W CB -2.731 26.816 29.460 0.144 0.000 1.126 37 W HN -0.012 nan 8.180 nan 0.000 0.545 38 T N -1.431 113.207 114.554 0.140 0.000 2.918 38 T HA -0.285 4.039 4.350 -0.043 0.000 0.271 38 T C 1.570 176.567 174.700 0.495 0.000 1.104 38 T CA 1.839 64.154 62.100 0.359 0.000 1.114 38 T CB -0.598 68.310 68.868 0.067 0.000 0.855 38 T HN 0.500 nan 8.240 nan 0.000 0.518 39 Q N 0.579 120.541 119.800 0.270 0.000 2.084 39 Q HA -0.062 4.252 4.340 -0.043 0.000 0.202 39 Q C 2.546 178.702 176.000 0.260 0.000 0.978 39 Q CA 1.261 57.208 55.803 0.239 0.000 0.844 39 Q CB -0.262 28.542 28.738 0.110 0.000 0.898 39 Q HN 0.597 nan 8.270 nan 0.000 0.426 40 R N 0.231 120.832 120.500 0.169 0.000 2.178 40 R HA -0.214 4.101 4.340 -0.043 0.000 0.257 40 R C 1.254 177.447 176.300 -0.178 0.000 1.163 40 R CA 1.787 57.843 56.100 -0.074 0.000 0.981 40 R CB -0.216 29.913 30.300 -0.286 0.000 0.878 40 R HN 0.210 nan 8.270 nan 0.000 0.454 41 F N -1.418 118.551 119.950 0.032 0.000 2.797 41 F HA 0.152 4.651 4.527 -0.046 0.000 0.302 41 F C 0.225 175.673 175.800 -0.587 0.000 1.130 41 F CA 0.132 57.985 58.000 -0.245 0.000 1.387 41 F CB 0.421 39.187 39.000 -0.391 0.000 1.107 41 F HN -0.089 nan 8.300 nan 0.000 0.577 42 F N -0.388 119.552 119.950 -0.017 0.000 2.688 42 F HA 0.267 4.766 4.527 -0.047 0.000 0.376 42 F C 0.928 176.702 175.800 -0.043 0.000 1.428 42 F CA -0.647 57.206 58.000 -0.245 0.000 1.156 42 F CB -0.228 38.453 39.000 -0.532 0.000 1.141 42 F HN -0.032 nan 8.300 nan 0.000 0.521 43 E N -0.534 119.744 120.200 0.129 0.000 2.479 43 E HA -0.064 4.260 4.350 -0.043 0.000 0.193 43 E C 2.082 178.784 176.600 0.171 0.000 1.049 43 E CA 0.655 57.140 56.400 0.142 0.000 0.870 43 E CB 0.218 29.958 29.700 0.066 0.000 0.944 43 E HN 0.347 nan 8.360 nan 0.000 0.492 44 S N 0.052 115.871 115.700 0.197 0.000 2.515 44 S HA -0.031 4.413 4.470 -0.043 0.000 0.231 44 S C 1.403 176.225 174.600 0.369 0.000 0.987 44 S CA 0.398 58.725 58.200 0.211 0.000 0.936 44 S CB -0.333 62.968 63.200 0.169 0.000 0.766 44 S HN 0.283 nan 8.310 nan 0.000 0.528 45 F N 1.656 121.653 119.950 0.079 0.000 2.789 45 F HA 0.382 4.885 4.527 -0.039 0.000 0.300 45 F C 1.670 177.505 175.800 0.059 0.000 1.132 45 F CA 0.167 58.217 58.000 0.083 0.000 1.404 45 F CB 0.451 39.529 39.000 0.130 0.000 1.114 45 F HN 0.577 nan 8.300 nan 0.000 0.584 46 G N 0.270 109.187 108.800 0.194 0.000 2.316 46 G HA2 -0.144 3.790 3.960 -0.043 0.000 0.349 46 G HA3 -0.144 3.790 3.960 -0.043 0.000 0.349 46 G C -1.880 173.078 174.900 0.096 0.000 1.274 46 G CA -0.961 44.195 45.100 0.094 0.000 1.018 46 G HN -0.016 nan 8.290 nan 0.000 0.486 47 D N 0.054 120.490 120.400 0.060 0.000 2.312 47 D HA 0.563 5.177 4.640 -0.043 0.000 0.252 47 D C 1.137 177.472 176.300 0.059 0.000 1.150 47 D CA -0.140 53.889 54.000 0.047 0.000 0.870 47 D CB 0.673 41.488 40.800 0.026 0.000 1.153 47 D HN 0.459 nan 8.370 nan 0.000 0.457 48 L N 2.999 124.255 121.223 0.055 0.000 3.358 48 L HA 0.174 4.488 4.340 -0.043 0.000 0.301 48 L C 1.391 178.273 176.870 0.020 0.000 1.276 48 L CA -0.209 54.658 54.840 0.046 0.000 1.028 48 L CB 0.381 42.482 42.059 0.069 0.000 1.421 48 L HN 0.301 nan 8.230 nan 0.000 0.604 49 S N -0.179 115.531 115.700 0.017 0.000 2.528 49 S HA 0.039 4.483 4.470 -0.043 0.000 0.219 49 S C 0.827 175.424 174.600 -0.005 0.000 0.985 49 S CA 0.716 58.920 58.200 0.006 0.000 0.914 49 S CB 0.124 63.330 63.200 0.010 0.000 0.776 49 S HN 0.567 nan 8.310 nan 0.000 0.526 50 T N -0.967 113.581 114.554 -0.010 0.000 2.916 50 T HA 0.473 4.797 4.350 -0.043 0.000 0.305 50 T C -2.461 172.224 174.700 -0.024 0.000 1.119 50 T CA -1.636 60.454 62.100 -0.017 0.000 1.008 50 T CB 1.847 70.707 68.868 -0.012 0.000 1.129 50 T HN -0.210 nan 8.240 nan 0.000 0.480 51 P HA -0.073 nan 4.420 nan 0.000 0.217 51 P C 0.799 178.076 177.300 -0.037 0.000 1.148 51 P CA 1.135 64.207 63.100 -0.046 0.000 0.828 51 P CB 0.117 31.781 31.700 -0.061 0.000 0.783 52 D N 0.199 120.581 120.400 -0.029 0.000 2.178 52 D HA -0.068 4.546 4.640 -0.043 0.000 0.202 52 D C 1.795 178.086 176.300 -0.016 0.000 0.974 52 D CA 1.282 55.268 54.000 -0.023 0.000 0.841 52 D CB -0.540 40.248 40.800 -0.020 0.000 0.953 52 D HN 0.157 nan 8.370 nan 0.000 0.478 53 A N 0.248 123.061 122.820 -0.011 0.000 2.252 53 A HA 0.153 4.447 4.320 -0.043 0.000 0.207 53 A C 1.884 179.473 177.584 0.007 0.000 1.194 53 A CA 0.248 52.284 52.037 -0.002 0.000 0.809 53 A CB 0.033 19.035 19.000 0.003 0.000 0.814 53 A HN 0.088 nan 8.150 nan 0.000 0.482 54 V N -1.305 118.608 119.914 -0.001 0.000 3.050 54 V HA -0.032 4.062 4.120 -0.043 0.000 0.223 54 V C 1.980 178.075 176.094 0.003 0.000 1.162 54 V CA 0.589 62.893 62.300 0.007 0.000 1.247 54 V CB -0.728 31.083 31.823 -0.020 0.000 1.125 54 V HN 0.423 nan 8.190 nan 0.000 0.508 55 M N 1.372 120.963 119.600 -0.016 0.000 2.693 55 M HA -0.074 4.380 4.480 -0.043 0.000 0.252 55 M C 1.116 177.412 176.300 -0.006 0.000 1.068 55 M CA 1.408 56.699 55.300 -0.015 0.000 1.042 55 M CB -1.713 30.871 32.600 -0.026 0.000 1.363 55 M HN 0.531 nan 8.290 nan 0.000 0.512 56 G N 0.242 109.041 108.800 -0.002 0.000 4.988 56 G HA2 0.117 4.051 3.960 -0.043 0.000 0.227 56 G HA3 0.117 4.051 3.960 -0.043 0.000 0.227 56 G C -0.527 174.372 174.900 -0.002 0.000 0.955 56 G CA -0.456 44.642 45.100 -0.004 0.000 0.784 56 G HN 0.270 nan 8.290 nan 0.000 0.537 57 N N 0.842 119.547 118.700 0.008 0.000 2.400 57 N HA 0.407 5.121 4.740 -0.043 0.000 0.288 57 N C -2.112 173.393 175.510 -0.009 0.000 1.024 57 N CA -1.845 51.206 53.050 0.001 0.000 0.894 57 N CB 3.314 41.831 38.487 0.051 0.000 1.173 57 N HN -0.171 nan 8.380 nan 0.000 0.487 58 P HA 0.114 nan 4.420 nan 0.000 0.235 58 P C 0.800 178.069 177.300 -0.052 0.000 1.177 58 P CA 0.695 63.775 63.100 -0.033 0.000 0.785 58 P CB 0.563 32.235 31.700 -0.047 0.000 0.885 59 K N -0.737 119.583 120.400 -0.133 0.000 2.365 59 K HA 0.102 4.396 4.320 -0.043 0.000 0.197 59 K C 1.381 177.992 176.600 0.019 0.000 1.042 59 K CA 0.685 56.783 56.287 -0.313 0.000 0.987 59 K CB -0.074 31.872 32.500 -0.923 0.000 0.779 59 K HN 0.098 nan 8.250 nan 0.000 0.484 60 V N 1.434 121.471 119.914 0.205 0.000 3.431 60 V HA -0.086 4.008 4.120 -0.043 0.000 0.253 60 V C 2.142 178.352 176.094 0.194 0.000 1.184 60 V CA 0.889 63.404 62.300 0.359 0.000 1.104 60 V CB 0.140 32.096 31.823 0.222 0.000 0.799 60 V HN 0.309 nan 8.190 nan 0.000 0.462 61 K N 1.367 121.836 120.400 0.115 0.000 2.186 61 K HA 0.087 4.381 4.320 -0.043 0.000 0.202 61 K C 1.982 178.635 176.600 0.088 0.000 1.052 61 K CA 1.395 57.724 56.287 0.069 0.000 0.965 61 K CB -0.214 32.305 32.500 0.031 0.000 0.746 61 K HN 0.279 nan 8.250 nan 0.000 0.457 62 A N 1.030 123.919 122.820 0.115 0.000 1.897 62 A HA -0.139 4.155 4.320 -0.043 0.000 0.215 62 A C 1.997 179.701 177.584 0.201 0.000 1.181 62 A CA 1.521 53.634 52.037 0.126 0.000 0.620 62 A CB -0.856 18.205 19.000 0.101 0.000 0.821 62 A HN 0.586 nan 8.150 nan 0.000 0.443 63 H N -0.281 118.914 119.070 0.208 0.000 2.428 63 H HA 0.055 4.584 4.556 -0.045 0.000 0.296 63 H C 2.030 177.466 175.328 0.180 0.000 1.062 63 H CA 1.389 57.584 56.048 0.245 0.000 1.350 63 H CB -0.368 29.629 29.762 0.393 0.000 1.403 63 H HN 0.346 nan 8.280 nan 0.000 0.533 64 G N 0.182 109.064 108.800 0.136 0.000 2.509 64 G HA2 -0.194 3.740 3.960 -0.043 0.000 0.218 64 G HA3 -0.194 3.740 3.960 -0.043 0.000 0.218 64 G C 1.659 176.572 174.900 0.021 0.000 1.124 64 G CA 0.248 45.378 45.100 0.049 0.000 0.776 64 G HN 0.309 nan 8.290 nan 0.000 0.547 65 K N -0.002 120.416 120.400 0.029 0.000 2.116 65 K HA 0.005 4.299 4.320 -0.043 0.000 0.203 65 K C 2.421 179.039 176.600 0.029 0.000 1.052 65 K CA 0.652 56.953 56.287 0.023 0.000 0.952 65 K CB 0.021 32.537 32.500 0.028 0.000 0.729 65 K HN -0.005 nan 8.250 nan 0.000 0.446 66 K N 0.566 120.970 120.400 0.006 0.000 2.057 66 K HA -0.068 4.226 4.320 -0.043 0.000 0.207 66 K C 1.744 178.358 176.600 0.023 0.000 1.049 66 K CA 0.849 57.135 56.287 -0.001 0.000 0.931 66 K CB -0.302 32.161 32.500 -0.062 0.000 0.714 66 K HN -0.066 nan 8.250 nan 0.000 0.440 67 V N 0.792 120.706 119.914 -0.001 0.000 3.380 67 V HA -0.027 4.067 4.120 -0.043 0.000 0.268 67 V C 1.820 178.086 176.094 0.286 0.000 1.168 67 V CA 0.793 63.160 62.300 0.111 0.000 1.156 67 V CB -0.229 31.659 31.823 0.108 0.000 0.785 67 V HN 0.243 nan 8.190 nan 0.000 0.487 68 L N -0.133 121.219 121.223 0.215 0.000 2.416 68 L HA 0.171 4.485 4.340 -0.043 0.000 0.216 68 L C 2.386 179.454 176.870 0.329 0.000 1.098 68 L CA 1.119 56.118 54.840 0.266 0.000 0.840 68 L CB -0.748 41.331 42.059 0.033 0.000 0.981 68 L HN 0.450 nan 8.230 nan 0.000 0.462 69 G N 0.691 109.616 108.800 0.209 0.000 2.777 69 G HA2 -0.382 3.552 3.960 -0.043 0.000 0.217 69 G HA3 -0.382 3.552 3.960 -0.043 0.000 0.217 69 G C 1.297 176.338 174.900 0.235 0.000 1.295 69 G CA 0.904 46.111 45.100 0.179 0.000 0.800 69 G HN 0.465 nan 8.290 nan 0.000 0.637 70 A N -0.932 122.017 122.820 0.217 0.000 2.250 70 A HA 0.480 4.774 4.320 -0.043 0.000 0.208 70 A C 1.705 179.437 177.584 0.246 0.000 1.254 70 A CA 0.339 52.505 52.037 0.214 0.000 0.858 70 A CB -0.407 18.721 19.000 0.213 0.000 0.820 70 A HN 0.370 nan 8.150 nan 0.000 0.484 71 F N -1.359 118.751 119.950 0.267 0.000 2.437 71 F HA -0.002 4.496 4.527 -0.048 0.000 0.288 71 F C 2.528 178.438 175.800 0.184 0.000 1.085 71 F CA 1.090 59.233 58.000 0.239 0.000 1.430 71 F CB 0.228 39.422 39.000 0.322 0.000 1.120 71 F HN 0.206 nan 8.300 nan 0.000 0.556 72 S N -0.299 115.711 115.700 0.515 0.000 2.368 72 S HA -0.219 4.225 4.470 -0.043 0.000 0.225 72 S C 1.674 176.394 174.600 0.199 0.000 1.030 72 S CA 1.425 59.887 58.200 0.436 0.000 0.999 72 S CB -0.335 63.141 63.200 0.461 0.000 0.844 72 S HN 0.356 nan 8.310 nan 0.000 0.459 73 D N 0.418 120.899 120.400 0.136 0.000 2.264 73 D HA -0.025 4.589 4.640 -0.043 0.000 0.208 73 D C 1.857 178.128 176.300 -0.048 0.000 0.966 73 D CA 0.903 54.919 54.000 0.027 0.000 0.864 73 D CB -0.050 40.709 40.800 -0.067 0.000 0.933 73 D HN 0.479 nan 8.370 nan 0.000 0.499 74 G N 0.676 109.450 108.800 -0.043 0.000 2.524 74 G HA2 -0.141 3.793 3.960 -0.043 0.000 0.210 74 G HA3 -0.141 3.793 3.960 -0.043 0.000 0.210 74 G C 1.464 176.339 174.900 -0.042 0.000 1.187 74 G CA -0.173 44.880 45.100 -0.078 0.000 0.825 74 G HN 0.192 nan 8.290 nan 0.000 0.558 75 L N 1.021 122.202 121.223 -0.070 0.000 2.483 75 L HA 0.029 4.343 4.340 -0.043 0.000 0.224 75 L C 1.301 178.082 176.870 -0.148 0.000 1.135 75 L CA 1.406 56.112 54.840 -0.224 0.000 0.790 75 L CB -0.138 41.565 42.059 -0.595 0.000 0.911 75 L HN 0.295 nan 8.230 nan 0.000 0.445 76 A N -2.317 120.464 122.820 -0.064 0.000 3.200 76 A HA 0.455 4.750 4.320 -0.043 0.000 0.274 76 A C -0.065 177.521 177.584 0.002 0.000 1.220 76 A CA -0.413 51.596 52.037 -0.048 0.000 0.904 76 A CB -0.323 18.651 19.000 -0.044 0.000 1.415 76 A HN 0.278 nan 8.150 nan 0.000 0.630 77 H N 1.110 120.116 119.070 -0.107 0.000 3.951 77 H HA 0.030 4.560 4.556 -0.043 0.000 0.280 77 H C 0.298 175.549 175.328 -0.128 0.000 1.039 77 H CA -0.026 55.948 56.048 -0.122 0.000 1.125 77 H CB -0.471 29.199 29.762 -0.153 0.000 3.611 77 H HN 0.455 nan 8.280 nan 0.000 0.772 78 L N 0.413 121.636 121.223 -0.000 0.000 2.661 78 L HA -0.113 4.201 4.340 -0.043 0.000 0.236 78 L C 1.916 178.779 176.870 -0.011 0.000 1.176 78 L CA 1.250 56.077 54.840 -0.021 0.000 0.836 78 L CB -0.004 42.033 42.059 -0.038 0.000 0.960 78 L HN 0.110 nan 8.230 nan 0.000 0.455 79 D N -0.652 119.750 120.400 0.004 0.000 2.348 79 D HA -0.013 4.602 4.640 -0.043 0.000 0.211 79 D C 0.354 176.649 176.300 -0.010 0.000 0.998 79 D CA 0.356 54.357 54.000 0.002 0.000 0.873 79 D CB 0.270 41.074 40.800 0.007 0.000 0.925 79 D HN 0.243 nan 8.370 nan 0.000 0.524 80 N N -0.790 117.891 118.700 -0.030 0.000 2.591 80 N HA 0.286 5.000 4.740 -0.043 0.000 0.263 80 N C -0.667 174.788 175.510 -0.091 0.000 1.308 80 N CA -0.564 52.444 53.050 -0.070 0.000 0.837 80 N CB 1.326 39.771 38.487 -0.070 0.000 1.548 80 N HN -0.058 nan 8.380 nan 0.000 0.493 81 L N 1.394 122.551 121.223 -0.110 0.000 3.481 81 L HA 0.480 4.794 4.340 -0.043 0.000 0.338 81 L C 0.807 177.618 176.870 -0.097 0.000 1.039 81 L CA 0.678 55.452 54.840 -0.111 0.000 1.313 81 L CB -0.109 41.949 42.059 -0.003 0.000 2.046 81 L HN 0.462 nan 8.230 nan 0.000 0.609 82 K N 0.425 120.775 120.400 -0.084 0.000 2.209 82 K HA 0.184 4.479 4.320 -0.043 0.000 0.204 82 K C 1.700 178.213 176.600 -0.145 0.000 1.048 82 K CA 1.432 57.653 56.287 -0.109 0.000 0.940 82 K CB -0.502 31.891 32.500 -0.179 0.000 0.729 82 K HN 0.453 nan 8.250 nan 0.000 0.451 83 G N -1.220 107.469 108.800 -0.186 0.000 2.939 83 G HA2 -0.046 3.888 3.960 -0.043 0.000 0.216 83 G HA3 -0.046 3.888 3.960 -0.043 0.000 0.216 83 G C 1.095 175.836 174.900 -0.266 0.000 1.125 83 G CA 0.011 44.999 45.100 -0.187 0.000 0.766 83 G HN 0.178 nan 8.290 nan 0.000 0.541 84 T N 0.681 114.961 114.554 -0.456 0.000 2.904 84 T HA 0.027 4.351 4.350 -0.043 0.000 0.267 84 T C 1.538 175.945 174.700 -0.488 0.000 1.059 84 T CA 0.533 62.255 62.100 -0.629 0.000 1.137 84 T CB -0.276 68.040 68.868 -0.919 0.000 0.879 84 T HN 0.343 nan 8.240 nan 0.000 0.467 85 F N 0.737 120.573 119.950 -0.190 0.000 2.693 85 F HA 0.456 4.960 4.527 -0.038 0.000 0.303 85 F C 2.270 177.985 175.800 -0.142 0.000 1.097 85 F CA -0.557 57.337 58.000 -0.177 0.000 1.330 85 F CB -0.234 38.635 39.000 -0.218 0.000 1.067 85 F HN 0.087 nan 8.300 nan 0.000 0.565 86 A N 1.018 123.859 122.820 0.035 0.000 1.869 86 A HA -0.284 4.010 4.320 -0.043 0.000 0.218 86 A C 2.337 179.930 177.584 0.016 0.000 1.203 86 A CA 2.800 54.842 52.037 0.010 0.000 0.638 86 A CB -1.364 17.624 19.000 -0.021 0.000 0.831 86 A HN 0.394 nan 8.150 nan 0.000 0.450 87 T N -0.543 114.021 114.554 0.016 0.000 2.759 87 T HA -0.111 4.213 4.350 -0.043 0.000 0.269 87 T C 1.746 176.473 174.700 0.045 0.000 1.042 87 T CA 1.581 63.694 62.100 0.022 0.000 1.140 87 T CB -0.463 68.416 68.868 0.018 0.000 0.864 87 T HN 0.302 nan 8.240 nan 0.000 0.455 88 L N 1.395 122.660 121.223 0.069 0.000 2.131 88 L HA 0.036 4.350 4.340 -0.043 0.000 0.206 88 L C 3.039 179.973 176.870 0.106 0.000 1.087 88 L CA 1.181 56.090 54.840 0.116 0.000 0.767 88 L CB -0.529 41.568 42.059 0.063 0.000 0.917 88 L HN 0.368 nan 8.230 nan 0.000 0.441 89 S N -0.531 115.159 115.700 -0.018 0.000 2.406 89 S HA -0.210 4.235 4.470 -0.043 0.000 0.228 89 S C 1.903 176.488 174.600 -0.026 0.000 1.020 89 S CA 1.260 59.426 58.200 -0.057 0.000 0.965 89 S CB -0.098 63.051 63.200 -0.085 0.000 0.798 89 S HN 0.483 nan 8.310 nan 0.000 0.488 90 E N 0.473 120.663 120.200 -0.017 0.000 2.047 90 E HA -0.079 4.245 4.350 -0.043 0.000 0.191 90 E C 2.159 178.738 176.600 -0.035 0.000 0.987 90 E CA 1.083 57.458 56.400 -0.041 0.000 0.799 90 E CB -0.282 29.404 29.700 -0.023 0.000 0.752 90 E HN 0.545 nan 8.360 nan 0.000 0.449 91 L N 0.530 121.763 121.223 0.015 0.000 1.989 91 L HA -0.235 4.080 4.340 -0.043 0.000 0.211 91 L C 2.224 179.078 176.870 -0.026 0.000 1.071 91 L CA 2.070 56.913 54.840 0.005 0.000 0.749 91 L CB -0.504 41.590 42.059 0.058 0.000 0.890 91 L HN 0.326 nan 8.230 nan 0.000 0.431 92 H N -1.743 117.314 119.070 -0.022 0.000 2.428 92 H HA -0.104 4.425 4.556 -0.045 0.000 0.296 92 H C 2.320 177.687 175.328 0.065 0.000 1.062 92 H CA 1.673 57.761 56.048 0.066 0.000 1.350 92 H CB -0.281 29.604 29.762 0.205 0.000 1.403 92 H HN 0.384 nan 8.280 nan 0.000 0.533 93 C N 0.350 119.690 119.300 0.066 0.000 2.544 93 C HA -0.029 4.405 4.460 -0.043 0.000 0.280 93 C C 1.095 175.931 174.990 -0.258 0.000 1.295 93 C CA 0.965 59.873 59.018 -0.183 0.000 1.702 93 C CB -0.332 27.087 27.740 -0.535 0.000 2.090 93 C HN 0.719 nan 8.230 nan 0.000 0.493 94 D N -0.813 119.437 120.400 -0.250 0.000 2.525 94 D HA 0.143 4.757 4.640 -0.043 0.000 0.229 94 D C 1.080 177.185 176.300 -0.325 0.000 1.202 94 D CA 0.187 54.054 54.000 -0.221 0.000 0.828 94 D CB -0.045 40.689 40.800 -0.109 0.000 1.008 94 D HN 0.197 nan 8.370 nan 0.000 0.493 95 K N -0.335 119.782 120.400 -0.472 0.000 2.665 95 K HA 0.339 4.633 4.320 -0.043 0.000 0.197 95 K C 1.229 177.585 176.600 -0.406 0.000 1.463 95 K CA 0.310 56.387 56.287 -0.351 0.000 1.107 95 K CB 0.764 33.160 32.500 -0.173 0.000 1.584 95 K HN 0.130 nan 8.250 nan 0.000 0.558 96 L N 0.264 121.268 121.223 -0.365 0.000 2.749 96 L HA 0.225 4.539 4.340 -0.043 0.000 0.242 96 L C -0.502 176.450 176.870 0.137 0.000 1.103 96 L CA -0.079 54.727 54.840 -0.058 0.000 0.906 96 L CB 0.143 42.186 42.059 -0.028 0.000 1.228 96 L HN 0.271 nan 8.230 nan 0.000 0.517 97 H N -0.296 118.873 119.070 0.164 0.000 2.748 97 H HA -0.097 4.432 4.556 -0.046 0.000 0.322 97 H C -0.110 175.367 175.328 0.249 0.000 1.208 97 H CA 0.006 56.188 56.048 0.223 0.000 1.151 97 H CB -2.079 27.796 29.762 0.188 0.000 1.505 97 H HN 0.056 nan 8.280 nan 0.000 0.429 98 V N 1.259 121.294 119.914 0.201 0.000 2.686 98 V HA 0.022 4.117 4.120 -0.043 0.000 0.295 98 V C 1.211 177.260 176.094 -0.075 0.000 1.055 98 V CA -0.137 62.115 62.300 -0.080 0.000 1.050 98 V CB 1.928 33.587 31.823 -0.274 0.000 0.984 98 V HN 0.423 nan 8.190 nan 0.000 0.482 99 D N 5.292 125.584 120.400 -0.179 0.000 2.345 99 D HA 0.160 4.774 4.640 -0.043 0.000 0.247 99 D C -1.882 174.089 176.300 -0.548 0.000 1.108 99 D CA -1.618 52.205 54.000 -0.296 0.000 0.894 99 D CB 2.199 42.877 40.800 -0.204 0.000 1.203 99 D HN 0.221 nan 8.370 nan 0.000 0.430 100 P HA -0.103 nan 4.420 nan 0.000 0.226 100 P C 0.529 177.683 177.300 -0.243 0.000 1.146 100 P CA 0.926 63.760 63.100 -0.443 0.000 0.773 100 P CB 0.161 31.764 31.700 -0.161 0.000 0.772 101 E N -1.024 119.039 120.200 -0.228 0.000 2.463 101 E HA 0.037 4.361 4.350 -0.043 0.000 0.193 101 E C 0.967 177.522 176.600 -0.074 0.000 1.041 101 E CA 0.230 56.573 56.400 -0.096 0.000 0.879 101 E CB -0.657 28.987 29.700 -0.094 0.000 0.997 101 E HN 0.161 nan 8.360 nan 0.000 0.478 102 N N -0.875 117.729 118.700 -0.161 0.000 2.280 102 N HA 0.096 4.810 4.740 -0.043 0.000 0.192 102 N C 0.125 175.676 175.510 0.069 0.000 1.109 102 N CA -0.029 52.998 53.050 -0.038 0.000 0.855 102 N CB 0.249 38.708 38.487 -0.046 0.000 0.974 102 N HN 0.097 nan 8.380 nan 0.000 0.482 103 F N 0.566 120.530 119.950 0.024 0.000 2.473 103 F HA 0.205 4.710 4.527 -0.036 0.000 0.294 103 F C 2.019 177.839 175.800 0.033 0.000 1.103 103 F CA 0.525 58.529 58.000 0.008 0.000 1.442 103 F CB 0.005 38.991 39.000 -0.024 0.000 1.097 103 F HN -0.111 nan 8.300 nan 0.000 0.547 104 R N -0.383 120.236 120.500 0.199 0.000 2.173 104 R HA 0.125 4.439 4.340 -0.043 0.000 0.208 104 R C 2.147 178.509 176.300 0.102 0.000 1.035 104 R CA 0.328 56.512 56.100 0.140 0.000 1.004 104 R CB -0.184 30.171 30.300 0.091 0.000 0.917 104 R HN 0.206 nan 8.270 nan 0.000 0.462 105 L N -0.105 121.145 121.223 0.045 0.000 2.056 105 L HA -0.137 4.177 4.340 -0.043 0.000 0.207 105 L C 1.955 178.894 176.870 0.115 0.000 1.078 105 L CA 0.724 55.538 54.840 -0.044 0.000 0.749 105 L CB -0.458 41.401 42.059 -0.334 0.000 0.901 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 L N 0.451 121.768 121.223 0.157 0.000 2.141 106 L HA -0.045 4.269 4.340 -0.043 0.000 0.209 106 L C 2.173 179.162 176.870 0.198 0.000 1.094 106 L CA 1.972 56.929 54.840 0.195 0.000 0.763 106 L CB -1.079 41.125 42.059 0.243 0.000 0.908 106 L HN 0.126 nan 8.230 nan 0.000 0.437 107 G N -1.468 107.473 108.800 0.235 0.000 2.492 107 G HA2 -0.166 3.768 3.960 -0.043 0.000 0.214 107 G HA3 -0.166 3.768 3.960 -0.043 0.000 0.214 107 G C 1.465 176.450 174.900 0.141 0.000 1.147 107 G CA 0.387 45.636 45.100 0.248 0.000 0.809 107 G HN 0.464 nan 8.290 nan 0.000 0.533 108 N N 0.168 118.957 118.700 0.149 0.000 2.084 108 N HA -0.143 4.571 4.740 -0.043 0.000 0.190 108 N C 2.403 177.980 175.510 0.112 0.000 1.030 108 N CA 1.563 54.694 53.050 0.134 0.000 0.849 108 N CB -0.041 38.526 38.487 0.134 0.000 1.012 108 N HN 0.231 nan 8.380 nan 0.000 0.423 109 V N 0.950 120.938 119.914 0.123 0.000 2.871 109 V HA -0.019 4.075 4.120 -0.043 0.000 0.256 109 V C 1.810 177.903 176.094 -0.001 0.000 1.082 109 V CA 0.887 63.234 62.300 0.078 0.000 1.105 109 V CB -0.430 31.463 31.823 0.117 0.000 0.713 109 V HN 0.307 nan 8.190 nan 0.000 0.473 110 L N -0.245 120.969 121.223 -0.016 0.000 2.141 110 L HA -0.052 4.262 4.340 -0.043 0.000 0.209 110 L C 2.422 179.214 176.870 -0.131 0.000 1.094 110 L CA 1.959 56.732 54.840 -0.111 0.000 0.763 110 L CB -0.138 41.788 42.059 -0.223 0.000 0.908 110 L HN 0.337 nan 8.230 nan 0.000 0.437 111 V N -0.806 119.071 119.914 -0.062 0.000 2.591 111 V HA -0.247 3.847 4.120 -0.043 0.000 0.249 111 V C 2.600 178.601 176.094 -0.154 0.000 1.053 111 V CA 1.387 63.655 62.300 -0.055 0.000 1.068 111 V CB -0.108 31.793 31.823 0.131 0.000 0.689 111 V HN 0.577 nan 8.190 nan 0.000 0.462 112 C N -0.744 118.510 119.300 -0.077 0.000 2.435 112 C HA -0.068 4.366 4.460 -0.043 0.000 0.279 112 C C 2.609 177.526 174.990 -0.121 0.000 1.321 112 C CA 0.696 59.664 59.018 -0.082 0.000 1.752 112 C CB -0.649 27.066 27.740 -0.043 0.000 1.959 112 C HN 0.431 nan 8.230 nan 0.000 0.500 113 V N 0.381 120.223 119.914 -0.121 0.000 3.129 113 V HA -0.042 4.053 4.120 -0.043 0.000 0.259 113 V C 2.108 178.102 176.094 -0.166 0.000 1.116 113 V CA 1.188 63.444 62.300 -0.073 0.000 1.127 113 V CB -0.396 31.375 31.823 -0.087 0.000 0.742 113 V HN 0.561 nan 8.190 nan 0.000 0.474 114 L N -0.157 120.871 121.223 -0.325 0.000 2.162 114 L HA 0.017 4.331 4.340 -0.043 0.000 0.205 114 L C 2.650 179.186 176.870 -0.556 0.000 1.086 114 L CA 1.302 55.914 54.840 -0.380 0.000 0.778 114 L CB -0.518 41.332 42.059 -0.348 0.000 0.928 114 L HN 0.357 nan 8.230 nan 0.000 0.446 115 A N -1.111 121.196 122.820 -0.854 0.000 1.929 115 A HA -0.253 4.041 4.320 -0.043 0.000 0.216 115 A C 2.207 179.682 177.584 -0.183 0.000 1.176 115 A CA 1.319 52.945 52.037 -0.685 0.000 0.628 115 A CB -0.872 17.826 19.000 -0.503 0.000 0.816 115 A HN 0.498 nan 8.150 nan 0.000 0.444 116 H N -1.514 117.428 119.070 -0.213 0.000 2.387 116 H HA -0.155 4.376 4.556 -0.042 0.000 0.299 116 H C 1.803 177.018 175.328 -0.189 0.000 1.090 116 H CA 1.710 57.667 56.048 -0.152 0.000 1.332 116 H CB -0.138 29.549 29.762 -0.124 0.000 1.386 116 H HN 0.665 nan 8.280 nan 0.000 0.516 117 H N -1.277 117.553 119.070 -0.401 0.000 2.482 117 H HA -0.039 4.491 4.556 -0.044 0.000 0.286 117 H C 1.066 176.097 175.328 -0.495 0.000 1.017 117 H CA 0.807 56.517 56.048 -0.565 0.000 1.322 117 H CB 0.177 29.484 29.762 -0.759 0.000 1.426 117 H HN 0.398 nan 8.280 nan 0.000 0.546 118 F N -0.012 119.937 119.950 -0.002 0.000 2.678 118 F HA 0.193 4.693 4.527 -0.045 0.000 0.305 118 F C 1.884 177.708 175.800 0.040 0.000 1.090 118 F CA -0.008 58.013 58.000 0.036 0.000 1.272 118 F CB 0.704 39.770 39.000 0.109 0.000 1.060 118 F HN 0.152 nan 8.300 nan 0.000 0.576 119 G N 1.777 110.658 108.800 0.134 0.000 2.661 119 G HA2 -0.416 3.518 3.960 -0.043 0.000 0.327 119 G HA3 -0.416 3.518 3.960 -0.043 0.000 0.327 119 G C 1.291 176.292 174.900 0.169 0.000 1.320 119 G CA 0.678 45.842 45.100 0.106 0.000 0.997 119 G HN 0.294 nan 8.290 nan 0.000 0.543 120 K N 0.760 121.236 120.400 0.126 0.000 2.366 120 K HA -0.119 4.175 4.320 -0.043 0.000 0.202 120 K C 1.768 178.451 176.600 0.139 0.000 1.045 120 K CA 1.411 57.771 56.287 0.122 0.000 0.934 120 K CB -0.082 32.466 32.500 0.081 0.000 0.746 120 K HN 0.386 nan 8.250 nan 0.000 0.470 121 E N -0.067 120.234 120.200 0.168 0.000 2.476 121 E HA 0.021 4.345 4.350 -0.043 0.000 0.191 121 E C -0.525 176.190 176.600 0.191 0.000 1.064 121 E CA -0.047 56.435 56.400 0.138 0.000 0.866 121 E CB -0.214 29.542 29.700 0.094 0.000 0.952 121 E HN 0.150 nan 8.360 nan 0.000 0.492 122 F N 1.790 121.798 119.950 0.096 0.000 2.461 122 F HA 0.140 4.639 4.527 -0.046 0.000 0.321 122 F C 0.715 176.570 175.800 0.091 0.000 1.203 122 F CA -0.594 57.477 58.000 0.118 0.000 1.238 122 F CB -0.112 38.990 39.000 0.170 0.000 1.528 122 F HN -0.215 nan 8.300 nan 0.000 0.554 123 T N 0.770 115.345 114.554 0.035 0.000 2.640 123 T HA 0.156 4.480 4.350 -0.043 0.000 0.316 123 T C -1.752 172.916 174.700 -0.052 0.000 1.036 123 T CA -0.963 61.148 62.100 0.018 0.000 1.009 123 T CB 0.569 69.435 68.868 -0.003 0.000 1.017 123 T HN 0.231 nan 8.240 nan 0.000 0.530 124 P HA 0.151 nan 4.420 nan 0.000 0.230 124 P C -1.440 175.820 177.300 -0.066 0.000 1.168 124 P CA 0.602 63.683 63.100 -0.032 0.000 0.793 124 P CB -0.983 30.727 31.700 0.017 0.000 0.851 125 P HA 0.024 nan 4.420 nan 0.000 0.231 125 P C 1.467 178.698 177.300 -0.115 0.000 1.168 125 P CA 0.731 63.790 63.100 -0.068 0.000 0.779 125 P CB -0.174 31.496 31.700 -0.051 0.000 0.844 126 V N 0.462 120.274 119.914 -0.169 0.000 3.541 126 V HA -0.065 4.029 4.120 -0.043 0.000 0.267 126 V C 2.711 178.558 176.094 -0.412 0.000 1.213 126 V CA 1.244 63.396 62.300 -0.247 0.000 1.149 126 V CB -0.839 30.841 31.823 -0.238 0.000 0.822 126 V HN 0.216 nan 8.190 nan 0.000 0.462 127 Q N 1.109 120.658 119.800 -0.420 0.000 2.387 127 Q HA 0.095 4.409 4.340 -0.043 0.000 0.208 127 Q C 2.204 178.179 176.000 -0.041 0.000 0.935 127 Q CA 1.106 56.670 55.803 -0.398 0.000 0.891 127 Q CB -0.273 28.318 28.738 -0.244 0.000 1.007 127 Q HN 0.375 nan 8.270 nan 0.000 0.548 128 A N 1.268 124.060 122.820 -0.047 0.000 2.054 128 A HA -0.201 4.093 4.320 -0.043 0.000 0.223 128 A C 2.206 179.784 177.584 -0.009 0.000 1.169 128 A CA 1.990 54.025 52.037 -0.003 0.000 0.655 128 A CB -0.861 18.126 19.000 -0.021 0.000 0.812 128 A HN 0.622 nan 8.150 nan 0.000 0.462 129 A N -2.777 120.005 122.820 -0.063 0.000 2.081 129 A HA 0.214 4.508 4.320 -0.043 0.000 0.214 129 A C 1.833 179.345 177.584 -0.121 0.000 1.158 129 A CA 0.859 52.823 52.037 -0.121 0.000 0.724 129 A CB -0.389 18.472 19.000 -0.232 0.000 0.826 129 A HN 0.514 nan 8.150 nan 0.000 0.463 130 Y N 0.156 120.447 120.300 -0.015 0.000 2.523 130 Y HA 0.012 4.534 4.550 -0.045 0.000 0.279 130 Y C 2.315 178.272 175.900 0.094 0.000 1.139 130 Y CA 0.865 58.998 58.100 0.054 0.000 1.296 130 Y CB 0.331 38.869 38.460 0.130 0.000 1.045 130 Y HN 0.315 nan 8.280 nan 0.000 0.538 131 Q N -0.117 119.813 119.800 0.218 0.000 2.331 131 Q HA -0.044 4.270 4.340 -0.043 0.000 0.203 131 Q C 1.615 177.696 176.000 0.135 0.000 0.944 131 Q CA 0.748 56.657 55.803 0.177 0.000 0.892 131 Q CB 0.127 28.948 28.738 0.139 0.000 0.983 131 Q HN 0.478 nan 8.270 nan 0.000 0.482 132 K N -0.056 120.402 120.400 0.098 0.000 2.137 132 K HA 0.013 4.307 4.320 -0.043 0.000 0.202 132 K C 2.090 178.733 176.600 0.072 0.000 1.052 132 K CA 0.466 56.792 56.287 0.065 0.000 0.961 132 K CB 0.241 32.755 32.500 0.025 0.000 0.741 132 K HN -0.068 nan 8.250 nan 0.000 0.452 133 V N 1.236 121.195 119.914 0.075 0.000 2.251 133 V HA -0.256 3.838 4.120 -0.043 0.000 0.230 133 V C 2.238 178.430 176.094 0.163 0.000 1.032 133 V CA 1.659 64.011 62.300 0.086 0.000 0.997 133 V CB -0.475 31.384 31.823 0.059 0.000 0.643 133 V HN 0.034 nan 8.190 nan 0.000 0.462 134 V N 0.731 120.811 119.914 0.276 0.000 2.310 134 V HA -0.446 3.648 4.120 -0.043 0.000 0.263 134 V C 2.457 178.662 176.094 0.186 0.000 1.108 134 V CA 2.717 65.203 62.300 0.309 0.000 1.104 134 V CB -1.711 30.299 31.823 0.311 0.000 0.736 134 V HN 0.682 nan 8.190 nan 0.000 0.456 135 A N -0.129 122.777 122.820 0.144 0.000 2.066 135 A HA 0.166 4.460 4.320 -0.043 0.000 0.218 135 A C 2.274 179.908 177.584 0.082 0.000 1.157 135 A CA 1.579 53.680 52.037 0.107 0.000 0.670 135 A CB -0.757 18.299 19.000 0.093 0.000 0.804 135 A HN 0.617 nan 8.150 nan 0.000 0.453 136 G N -0.655 108.194 108.800 0.082 0.000 2.404 136 G HA2 -0.011 3.923 3.960 -0.043 0.000 0.213 136 G HA3 -0.011 3.923 3.960 -0.043 0.000 0.213 136 G C 1.411 176.338 174.900 0.045 0.000 1.189 136 G CA 0.989 46.128 45.100 0.065 0.000 0.796 136 G HN 0.234 nan 8.290 nan 0.000 0.532 137 V N 1.572 121.501 119.914 0.026 0.000 2.568 137 V HA -0.097 3.997 4.120 -0.043 0.000 0.253 137 V C 3.119 179.017 176.094 -0.327 0.000 1.072 137 V CA 1.905 64.130 62.300 -0.124 0.000 1.084 137 V CB -0.396 31.247 31.823 -0.301 0.000 0.676 137 V HN 0.460 nan 8.190 nan 0.000 0.469 138 A N -0.485 122.248 122.820 -0.146 0.000 2.132 138 A HA -0.026 4.268 4.320 -0.043 0.000 0.213 138 A C 1.936 179.510 177.584 -0.017 0.000 1.154 138 A CA 0.844 52.812 52.037 -0.115 0.000 0.753 138 A CB -0.309 18.723 19.000 0.054 0.000 0.826 138 A HN 0.553 nan 8.150 nan 0.000 0.469 139 N N 0.210 118.920 118.700 0.017 0.000 2.415 139 N HA 0.074 4.788 4.740 -0.043 0.000 0.176 139 N C 1.721 177.272 175.510 0.067 0.000 1.042 139 N CA 1.091 54.194 53.050 0.088 0.000 0.902 139 N CB -0.091 38.454 38.487 0.097 0.000 0.986 139 N HN 0.443 nan 8.380 nan 0.000 0.447 140 A N 0.727 123.536 122.820 -0.018 0.000 1.898 140 A HA 0.054 4.348 4.320 -0.043 0.000 0.214 140 A C 2.111 179.624 177.584 -0.118 0.000 1.183 140 A CA 0.740 52.775 52.037 -0.005 0.000 0.622 140 A CB -0.461 18.628 19.000 0.148 0.000 0.824 140 A HN 0.144 nan 8.150 nan 0.000 0.444 141 L N -0.586 120.388 121.223 -0.414 0.000 2.313 141 L HA 0.036 4.350 4.340 -0.043 0.000 0.214 141 L C 2.657 179.403 176.870 -0.206 0.000 1.119 141 L CA 1.037 55.545 54.840 -0.554 0.000 0.809 141 L CB -0.308 41.006 42.059 -1.242 0.000 0.933 141 L HN 0.338 nan 8.230 nan 0.000 0.449 142 A N -1.212 121.618 122.820 0.016 0.000 2.167 142 A HA -0.162 4.132 4.320 -0.043 0.000 0.214 142 A C 1.847 179.518 177.584 0.145 0.000 1.151 142 A CA 0.414 52.651 52.037 0.333 0.000 0.735 142 A CB -0.941 18.325 19.000 0.444 0.000 0.802 142 A HN 0.488 nan 8.150 nan 0.000 0.467 143 H N -0.778 118.218 119.070 -0.123 0.000 2.562 143 H HA 0.003 4.532 4.556 -0.044 0.000 0.292 143 H C 0.784 175.802 175.328 -0.516 0.000 1.092 143 H CA 1.176 56.977 56.048 -0.411 0.000 1.214 143 H CB 0.082 29.726 29.762 -0.195 0.000 1.329 143 H HN 0.123 nan 8.280 nan 0.000 0.625 144 K N -0.444 119.685 120.400 -0.451 0.000 2.676 144 K HA 0.096 4.390 4.320 -0.043 0.000 0.205 144 K C -0.764 175.656 176.600 -0.299 0.000 1.084 144 K CA -0.160 55.907 56.287 -0.367 0.000 1.057 144 K CB -0.200 32.151 32.500 -0.248 0.000 0.791 144 K HN 0.279 nan 8.250 nan 0.000 0.484 145 Y N -0.344 119.911 120.300 -0.074 0.000 2.467 145 Y HA 0.215 4.751 4.550 -0.024 0.000 0.250 145 Y C 0.200 176.313 175.900 0.354 0.000 1.155 145 Y CA -0.357 57.848 58.100 0.175 0.000 1.249 145 Y CB 0.338 38.926 38.460 0.213 0.000 1.146 145 Y HN 0.041 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.070 119.070 0.000 0.000 2.539 146 H HA 0.000 4.529 4.556 -0.045 0.000 0.296 146 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 146 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496