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 1si4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKTA VNALWGKVNV DAVGGEALGR LLVVYPWTQR FFESFGDLSS DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLARNFGK EFTPQMQAAY 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 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 2 H N 5.394 124.445 119.070 -0.032 0.000 2.527 2 H HA 0.810 5.367 4.556 0.002 0.000 0.321 2 H C -1.122 174.181 175.328 -0.042 0.000 1.087 2 H CA -0.238 55.790 56.048 -0.033 0.000 1.337 2 H CB 1.175 30.922 29.762 -0.025 0.000 1.440 2 H HN 0.603 nan 8.280 nan 0.000 0.490 3 L N 4.871 125.688 121.223 -0.677 0.000 2.385 3 L HA 0.302 4.643 4.340 0.002 0.000 0.273 3 L C 0.254 176.741 176.870 -0.639 0.000 0.990 3 L CA -1.084 53.454 54.840 -0.504 0.000 0.821 3 L CB 2.196 44.084 42.059 -0.285 0.000 1.279 3 L HN 0.814 nan 8.230 nan 0.000 0.412 4 T N -0.714 113.605 114.554 -0.392 0.000 2.856 4 T HA 0.158 4.509 4.350 0.002 0.000 0.306 4 T C -1.852 172.758 174.700 -0.149 0.000 1.062 4 T CA -1.099 60.884 62.100 -0.195 0.000 1.083 4 T CB 0.963 69.798 68.868 -0.055 0.000 0.984 4 T HN 0.332 nan 8.240 nan 0.000 0.542 5 P HA -0.143 nan 4.420 nan 0.000 0.214 5 P C 1.467 178.726 177.300 -0.068 0.000 1.169 5 P CA 1.336 64.394 63.100 -0.070 0.000 0.908 5 P CB -0.027 31.650 31.700 -0.039 0.000 0.791 6 E N -0.181 119.987 120.200 -0.052 0.000 2.108 6 E HA -0.240 4.111 4.350 0.002 0.000 0.203 6 E C 1.932 178.499 176.600 -0.056 0.000 1.022 6 E CA 1.607 57.980 56.400 -0.044 0.000 0.823 6 E CB -0.859 28.821 29.700 -0.033 0.000 0.744 6 E HN 0.469 nan 8.360 nan 0.000 0.456 7 E N -0.187 119.968 120.200 -0.076 0.000 2.110 7 E HA -0.190 4.161 4.350 0.002 0.000 0.193 7 E C 2.325 178.861 176.600 -0.108 0.000 0.988 7 E CA 1.526 57.872 56.400 -0.090 0.000 0.804 7 E CB -0.211 29.420 29.700 -0.114 0.000 0.745 7 E HN 0.330 nan 8.360 nan 0.000 0.458 8 K N 0.811 121.140 120.400 -0.119 0.000 2.209 8 K HA -0.117 4.204 4.320 0.002 0.000 0.204 8 K C 2.037 178.587 176.600 -0.084 0.000 1.048 8 K CA 1.866 58.080 56.287 -0.122 0.000 0.940 8 K CB -1.060 31.367 32.500 -0.121 0.000 0.729 8 K HN 0.060 nan 8.250 nan 0.000 0.451 9 T N -0.457 114.062 114.554 -0.058 0.000 3.009 9 T HA 0.268 4.619 4.350 0.002 0.000 0.258 9 T C 2.388 177.079 174.700 -0.014 0.000 1.063 9 T CA 0.709 62.790 62.100 -0.032 0.000 1.139 9 T CB 0.043 68.895 68.868 -0.026 0.000 0.890 9 T HN 0.582 nan 8.240 nan 0.000 0.471 10 A N 1.002 123.811 122.820 -0.019 0.000 1.898 10 A HA 0.071 4.392 4.320 0.002 0.000 0.214 10 A C 2.477 180.092 177.584 0.052 0.000 1.183 10 A CA 0.854 52.895 52.037 0.007 0.000 0.622 10 A CB -0.892 18.106 19.000 -0.003 0.000 0.824 10 A HN 0.300 nan 8.150 nan 0.000 0.444 11 V N 0.959 120.877 119.914 0.007 0.000 2.295 11 V HA -0.286 3.835 4.120 0.002 0.000 0.246 11 V C 2.036 178.197 176.094 0.111 0.000 1.049 11 V CA 2.388 64.686 62.300 -0.003 0.000 1.024 11 V CB -1.049 30.561 31.823 -0.356 0.000 0.648 11 V HN 0.661 nan 8.190 nan 0.000 0.447 12 N N -0.160 118.560 118.700 0.034 0.000 2.457 12 N HA 0.011 4.753 4.740 0.002 0.000 0.180 12 N C 1.693 177.283 175.510 0.133 0.000 1.050 12 N CA 0.871 53.979 53.050 0.097 0.000 0.906 12 N CB -0.142 38.354 38.487 0.016 0.000 0.968 12 N HN 0.489 nan 8.380 nan 0.000 0.445 13 A N 0.601 123.471 122.820 0.084 0.000 1.935 13 A HA 0.026 4.347 4.320 0.002 0.000 0.214 13 A C 2.045 179.640 177.584 0.020 0.000 1.178 13 A CA 0.576 52.640 52.037 0.046 0.000 0.640 13 A CB -0.391 18.618 19.000 0.015 0.000 0.825 13 A HN 0.246 nan 8.150 nan 0.000 0.447 14 L N -1.449 119.793 121.223 0.033 0.000 2.109 14 L HA -0.038 4.303 4.340 0.002 0.000 0.207 14 L C 2.252 179.070 176.870 -0.087 0.000 1.086 14 L CA 1.426 56.167 54.840 -0.165 0.000 0.760 14 L CB -0.364 41.630 42.059 -0.109 0.000 0.910 14 L HN 0.672 nan 8.230 nan 0.000 0.437 15 W N 0.451 121.766 121.300 0.024 0.000 2.374 15 W HA -0.115 4.546 4.660 0.001 0.000 0.288 15 W C 1.861 178.420 176.519 0.067 0.000 1.218 15 W CA 1.296 58.704 57.345 0.105 0.000 1.245 15 W CB -0.285 29.280 29.460 0.175 0.000 1.126 15 W HN 0.388 nan 8.180 nan 0.000 0.545 16 G N 0.475 109.382 108.800 0.179 0.000 2.559 16 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 16 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 16 G C 1.464 176.373 174.900 0.014 0.000 1.126 16 G CA 0.466 45.620 45.100 0.090 0.000 0.778 16 G HN 0.242 nan 8.290 nan 0.000 0.543 17 K N -0.171 120.221 120.400 -0.013 0.000 2.367 17 K HA 0.205 4.526 4.320 0.002 0.000 0.194 17 K C 0.212 176.905 176.600 0.156 0.000 1.027 17 K CA -0.291 56.027 56.287 0.052 0.000 1.075 17 K CB 1.035 33.554 32.500 0.033 0.000 0.845 17 K HN 0.101 nan 8.250 nan 0.000 0.529 18 V N 3.344 123.271 119.914 0.022 0.000 2.529 18 V HA -0.060 4.061 4.120 0.002 0.000 0.292 18 V C 0.495 176.497 176.094 -0.154 0.000 1.028 18 V CA -0.321 61.927 62.300 -0.087 0.000 1.074 18 V CB 0.460 31.927 31.823 -0.593 0.000 0.958 18 V HN 0.296 nan 8.190 nan 0.000 0.481 19 N N 4.415 123.032 118.700 -0.138 0.000 2.405 19 N HA 0.017 4.758 4.740 0.002 0.000 0.260 19 N C 0.936 176.361 175.510 -0.143 0.000 1.152 19 N CA -0.048 52.930 53.050 -0.120 0.000 0.948 19 N CB 1.679 40.096 38.487 -0.117 0.000 1.111 19 N HN 0.586 nan 8.380 nan 0.000 0.485 20 V N 0.483 120.329 119.914 -0.113 0.000 3.078 20 V HA -0.015 4.106 4.120 0.002 0.000 0.265 20 V C 0.815 176.879 176.094 -0.051 0.000 1.122 20 V CA 1.218 63.466 62.300 -0.087 0.000 1.141 20 V CB -0.149 31.651 31.823 -0.039 0.000 0.735 20 V HN 0.443 nan 8.190 nan 0.000 0.498 21 D N 0.391 120.760 120.400 -0.052 0.000 2.360 21 D HA 0.371 5.012 4.640 0.002 0.000 0.210 21 D C 1.766 178.039 176.300 -0.046 0.000 1.047 21 D CA 1.175 55.153 54.000 -0.036 0.000 0.854 21 D CB 1.259 42.041 40.800 -0.030 0.000 0.936 21 D HN 0.618 nan 8.370 nan 0.000 0.514 22 A N 0.055 122.832 122.820 -0.072 0.000 1.995 22 A HA 0.100 4.421 4.320 0.002 0.000 0.200 22 A C 2.150 179.677 177.584 -0.095 0.000 1.566 22 A CA 0.089 52.078 52.037 -0.081 0.000 0.895 22 A CB -0.270 18.672 19.000 -0.097 0.000 1.046 22 A HN 0.015 nan 8.150 nan 0.000 0.523 23 V N 0.987 120.821 119.914 -0.134 0.000 2.317 23 V HA -0.271 3.850 4.120 0.002 0.000 0.251 23 V C 2.733 178.768 176.094 -0.100 0.000 1.065 23 V CA 2.345 64.551 62.300 -0.156 0.000 1.049 23 V CB -1.514 30.170 31.823 -0.231 0.000 0.651 23 V HN 0.586 nan 8.190 nan 0.000 0.450 24 G N -0.189 108.577 108.800 -0.056 0.000 2.402 24 G HA2 -0.112 3.849 3.960 0.002 0.000 0.216 24 G HA3 -0.112 3.849 3.960 0.002 0.000 0.216 24 G C 1.609 176.511 174.900 0.002 0.000 1.162 24 G CA 0.853 45.956 45.100 0.005 0.000 0.777 24 G HN 0.607 nan 8.290 nan 0.000 0.539 25 G N 0.162 108.955 108.800 -0.012 0.000 2.422 25 G HA2 -0.132 3.829 3.960 0.002 0.000 0.218 25 G HA3 -0.132 3.829 3.960 0.002 0.000 0.218 25 G C 1.523 176.404 174.900 -0.031 0.000 1.140 25 G CA 1.108 46.202 45.100 -0.009 0.000 0.775 25 G HN 0.517 nan 8.290 nan 0.000 0.545 26 E N 0.336 120.503 120.200 -0.055 0.000 2.047 26 E HA -0.024 4.327 4.350 0.002 0.000 0.191 26 E C 2.825 179.390 176.600 -0.059 0.000 0.987 26 E CA 0.843 57.201 56.400 -0.069 0.000 0.799 26 E CB -0.167 29.472 29.700 -0.102 0.000 0.752 26 E HN 0.331 nan 8.360 nan 0.000 0.449 27 A N 1.024 123.812 122.820 -0.053 0.000 1.902 27 A HA -0.168 4.153 4.320 0.002 0.000 0.217 27 A C 2.112 179.697 177.584 0.002 0.000 1.181 27 A CA 1.201 53.218 52.037 -0.033 0.000 0.623 27 A CB -0.604 18.372 19.000 -0.041 0.000 0.818 27 A HN 0.356 nan 8.150 nan 0.000 0.443 28 L N -0.004 121.224 121.223 0.008 0.000 2.056 28 L HA 0.041 4.382 4.340 0.002 0.000 0.207 28 L C 2.408 179.248 176.870 -0.051 0.000 1.078 28 L CA 2.203 57.040 54.840 -0.005 0.000 0.749 28 L CB -1.042 41.008 42.059 -0.014 0.000 0.901 28 L HN 0.301 nan 8.230 nan 0.000 0.433 29 G N -0.771 107.999 108.800 -0.049 0.000 2.421 29 G HA2 -0.255 3.706 3.960 0.002 0.000 0.216 29 G HA3 -0.255 3.706 3.960 0.002 0.000 0.216 29 G C 1.741 176.609 174.900 -0.053 0.000 1.171 29 G CA 0.751 45.818 45.100 -0.055 0.000 0.775 29 G HN 0.375 nan 8.290 nan 0.000 0.543 30 R N -0.488 119.984 120.500 -0.047 0.000 2.081 30 R HA -0.017 4.324 4.340 0.002 0.000 0.235 30 R C 2.522 178.797 176.300 -0.041 0.000 1.131 30 R CA 1.184 57.251 56.100 -0.054 0.000 0.960 30 R CB -0.585 29.686 30.300 -0.050 0.000 0.856 30 R HN 0.385 nan 8.270 nan 0.000 0.436 31 L N 1.299 122.536 121.223 0.023 0.000 2.012 31 L HA -0.182 4.159 4.340 0.002 0.000 0.210 31 L C 2.028 178.905 176.870 0.011 0.000 1.073 31 L CA 1.717 56.622 54.840 0.109 0.000 0.748 31 L CB -0.356 41.776 42.059 0.122 0.000 0.891 31 L HN 0.143 nan 8.230 nan 0.000 0.431 32 L N -1.562 119.643 121.223 -0.030 0.000 2.131 32 L HA -0.194 4.147 4.340 0.002 0.000 0.210 32 L C 2.328 179.146 176.870 -0.087 0.000 1.092 32 L CA 1.011 55.821 54.840 -0.050 0.000 0.759 32 L CB -0.660 41.371 42.059 -0.048 0.000 0.903 32 L HN 0.212 nan 8.230 nan 0.000 0.435 33 V N -1.157 118.696 119.914 -0.102 0.000 2.379 33 V HA -0.127 3.994 4.120 0.002 0.000 0.243 33 V C 2.304 178.278 176.094 -0.200 0.000 1.035 33 V CA 0.925 63.154 62.300 -0.119 0.000 1.035 33 V CB 0.286 32.050 31.823 -0.098 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.377 118.357 119.914 -0.301 0.000 2.453 34 V HA -0.095 4.026 4.120 0.002 0.000 0.247 34 V C 0.738 176.323 176.094 -0.848 0.000 1.048 34 V CA 1.277 63.234 62.300 -0.572 0.000 1.049 34 V CB -0.576 30.795 31.823 -0.754 0.000 0.672 34 V HN 0.612 nan 8.190 nan 0.000 0.457 35 Y N -0.974 119.106 120.300 -0.366 0.000 2.837 35 Y HA 0.395 4.946 4.550 0.002 0.000 0.356 35 Y C -1.662 173.702 175.900 -0.893 0.000 1.035 35 Y CA -2.968 54.611 58.100 -0.869 0.000 1.165 35 Y CB 0.376 38.187 38.460 -1.081 0.000 1.147 35 Y HN 0.118 nan 8.280 nan 0.000 0.628 36 P HA -0.307 nan 4.420 nan 0.000 0.225 36 P C 1.477 178.767 177.300 -0.017 0.000 1.154 36 P CA 2.803 65.846 63.100 -0.096 0.000 0.933 36 P CB -0.093 31.643 31.700 0.059 0.000 0.790 37 W N -0.055 121.332 121.300 0.145 0.000 2.359 37 W HA -0.164 4.497 4.660 0.001 0.000 0.275 37 W C 1.493 178.146 176.519 0.224 0.000 1.217 37 W CA 1.760 59.187 57.345 0.137 0.000 1.196 37 W CB -2.636 26.898 29.460 0.124 0.000 1.129 37 W HN -0.002 nan 8.180 nan 0.000 0.566 38 T N -1.767 112.731 114.554 -0.094 0.000 3.113 38 T HA -0.106 4.245 4.350 0.002 0.000 0.263 38 T C 1.469 176.432 174.700 0.437 0.000 1.143 38 T CA 1.339 63.613 62.100 0.289 0.000 1.090 38 T CB -0.437 68.490 68.868 0.099 0.000 0.922 38 T HN 0.502 nan 8.240 nan 0.000 0.521 39 Q N 0.342 120.289 119.800 0.245 0.000 2.297 39 Q HA 0.090 4.431 4.340 0.002 0.000 0.204 39 Q C 2.465 178.562 176.000 0.162 0.000 0.962 39 Q CA 0.506 56.444 55.803 0.226 0.000 0.879 39 Q CB -0.149 28.658 28.738 0.115 0.000 0.947 39 Q HN 0.520 nan 8.270 nan 0.000 0.462 40 R N 0.144 120.680 120.500 0.060 0.000 2.152 40 R HA -0.114 4.227 4.340 0.002 0.000 0.232 40 R C 1.042 177.172 176.300 -0.283 0.000 1.117 40 R CA 1.054 57.059 56.100 -0.160 0.000 0.981 40 R CB 0.030 30.137 30.300 -0.323 0.000 0.870 40 R HN 0.223 nan 8.270 nan 0.000 0.451 41 F N -1.112 118.741 119.950 -0.162 0.000 2.780 41 F HA 0.078 4.606 4.527 0.002 0.000 0.299 41 F C 0.418 175.727 175.800 -0.819 0.000 1.146 41 F CA 0.356 58.077 58.000 -0.466 0.000 1.428 41 F CB 0.370 39.010 39.000 -0.600 0.000 1.115 41 F HN -0.071 nan 8.300 nan 0.000 0.583 42 F N -0.588 119.294 119.950 -0.113 0.000 2.835 42 F HA 0.191 4.719 4.527 0.002 0.000 0.342 42 F C 1.458 177.134 175.800 -0.206 0.000 1.202 42 F CA -0.890 56.839 58.000 -0.451 0.000 1.240 42 F CB -0.404 38.167 39.000 -0.715 0.000 1.005 42 F HN -0.094 nan 8.300 nan 0.000 0.507 43 E N -0.174 120.048 120.200 0.037 0.000 2.333 43 E HA -0.165 4.186 4.350 0.002 0.000 0.198 43 E C 1.587 178.269 176.600 0.137 0.000 1.007 43 E CA 1.614 58.060 56.400 0.077 0.000 0.845 43 E CB -0.491 29.222 29.700 0.022 0.000 0.766 43 E HN 0.268 nan 8.360 nan 0.000 0.507 44 S N -1.041 114.783 115.700 0.207 0.000 2.575 44 S HA 0.142 4.613 4.470 0.002 0.000 0.215 44 S C 0.899 175.715 174.600 0.360 0.000 0.966 44 S CA -0.488 57.855 58.200 0.238 0.000 0.911 44 S CB -0.344 62.981 63.200 0.209 0.000 0.780 44 S HN 0.144 nan 8.310 nan 0.000 0.514 45 F N 2.939 122.942 119.950 0.088 0.000 2.748 45 F HA 0.379 4.907 4.527 0.002 0.000 0.299 45 F C 1.935 177.764 175.800 0.048 0.000 1.154 45 F CA -0.189 57.855 58.000 0.074 0.000 1.446 45 F CB -0.604 38.453 39.000 0.094 0.000 1.112 45 F HN 0.502 nan 8.300 nan 0.000 0.584 46 G N -0.066 108.861 108.800 0.212 0.000 2.578 46 G HA2 -0.261 3.700 3.960 0.002 0.000 0.232 46 G HA3 -0.261 3.700 3.960 0.002 0.000 0.232 46 G C -0.747 174.214 174.900 0.102 0.000 1.176 46 G CA -0.250 44.922 45.100 0.120 0.000 0.968 46 G HN 0.170 nan 8.290 nan 0.000 0.583 47 D N 1.461 121.905 120.400 0.074 0.000 2.336 47 D HA 0.538 5.179 4.640 0.002 0.000 0.249 47 D C 1.033 177.368 176.300 0.058 0.000 1.213 47 D CA 0.068 54.102 54.000 0.057 0.000 0.870 47 D CB 0.198 41.020 40.800 0.036 0.000 1.076 47 D HN 0.454 nan 8.370 nan 0.000 0.483 48 L N 2.908 124.165 121.223 0.056 0.000 3.366 48 L HA 0.110 4.451 4.340 0.002 0.000 0.304 48 L C 1.356 178.244 176.870 0.031 0.000 1.292 48 L CA -0.173 54.694 54.840 0.045 0.000 1.012 48 L CB 0.356 42.451 42.059 0.060 0.000 1.414 48 L HN 0.330 nan 8.230 nan 0.000 0.603 49 S N -1.289 114.427 115.700 0.027 0.000 2.650 49 S HA 0.144 4.615 4.470 0.002 0.000 0.219 49 S C 0.599 175.205 174.600 0.011 0.000 0.960 49 S CA 0.191 58.403 58.200 0.020 0.000 0.925 49 S CB -0.157 63.055 63.200 0.020 0.000 0.775 49 S HN 0.464 nan 8.310 nan 0.000 0.525 50 S N -1.263 114.440 115.700 0.006 0.000 2.597 50 S HA 0.467 4.938 4.470 0.002 0.000 0.274 50 S C -3.012 171.582 174.600 -0.010 0.000 1.132 50 S CA -0.935 57.263 58.200 -0.003 0.000 0.835 50 S CB 0.781 63.979 63.200 -0.003 0.000 1.092 50 S HN -0.074 nan 8.310 nan 0.000 0.457 51 P HA -0.095 nan 4.420 nan 0.000 0.214 51 P C 0.727 178.013 177.300 -0.024 0.000 1.163 51 P CA 1.697 64.781 63.100 -0.028 0.000 0.889 51 P CB -0.117 31.562 31.700 -0.034 0.000 0.790 52 D N -0.975 119.414 120.400 -0.020 0.000 2.144 52 D HA -0.129 4.512 4.640 0.002 0.000 0.199 52 D C 1.936 178.230 176.300 -0.011 0.000 0.984 52 D CA 1.575 55.564 54.000 -0.018 0.000 0.834 52 D CB -0.805 39.986 40.800 -0.016 0.000 0.955 52 D HN 0.098 nan 8.370 nan 0.000 0.465 53 A N 0.569 123.386 122.820 -0.005 0.000 1.898 53 A HA -0.093 4.228 4.320 0.002 0.000 0.216 53 A C 2.527 180.116 177.584 0.009 0.000 1.181 53 A CA 0.992 53.031 52.037 0.004 0.000 0.620 53 A CB -0.615 18.391 19.000 0.010 0.000 0.819 53 A HN 0.138 nan 8.150 nan 0.000 0.442 54 V N 0.072 119.987 119.914 0.003 0.000 2.270 54 V HA -0.254 3.867 4.120 0.002 0.000 0.245 54 V C 2.635 178.725 176.094 -0.005 0.000 1.043 54 V CA 1.974 64.275 62.300 0.003 0.000 1.014 54 V CB -0.651 31.165 31.823 -0.012 0.000 0.645 54 V HN 0.496 nan 8.190 nan 0.000 0.447 55 M N 0.505 120.094 119.600 -0.017 0.000 2.296 55 M HA -0.011 4.470 4.480 0.002 0.000 0.265 55 M C 2.131 178.421 176.300 -0.018 0.000 1.064 55 M CA 1.810 57.096 55.300 -0.024 0.000 1.109 55 M CB -1.645 30.935 32.600 -0.034 0.000 1.396 55 M HN 0.441 nan 8.290 nan 0.000 0.430 56 G N -0.095 108.698 108.800 -0.012 0.000 2.744 56 G HA2 -0.090 3.871 3.960 0.002 0.000 0.211 56 G HA3 -0.090 3.871 3.960 0.002 0.000 0.211 56 G C 0.756 175.654 174.900 -0.004 0.000 1.146 56 G CA -0.274 44.820 45.100 -0.011 0.000 0.787 56 G HN 0.420 nan 8.290 nan 0.000 0.534 57 N N 1.494 120.198 118.700 0.008 0.000 2.374 57 N HA 0.017 4.758 4.740 0.002 0.000 0.269 57 N C -1.349 174.165 175.510 0.007 0.000 1.310 57 N CA -0.893 52.168 53.050 0.019 0.000 0.877 57 N CB 1.640 40.160 38.487 0.054 0.000 1.096 57 N HN -0.056 nan 8.380 nan 0.000 0.484 58 P HA -0.166 nan 4.420 nan 0.000 0.215 58 P C 0.793 178.059 177.300 -0.058 0.000 1.157 58 P CA 1.869 64.948 63.100 -0.035 0.000 0.874 58 P CB 0.253 31.925 31.700 -0.046 0.000 0.790 59 K N -0.881 119.447 120.400 -0.119 0.000 2.217 59 K HA -0.031 4.290 4.320 0.002 0.000 0.202 59 K C 1.935 178.526 176.600 -0.014 0.000 1.051 59 K CA 0.872 56.988 56.287 -0.285 0.000 0.952 59 K CB -0.617 31.390 32.500 -0.821 0.000 0.736 59 K HN 0.036 nan 8.250 nan 0.000 0.453 60 V N 2.015 122.009 119.914 0.134 0.000 2.307 60 V HA -0.234 3.887 4.120 0.002 0.000 0.245 60 V C 2.041 178.199 176.094 0.106 0.000 1.045 60 V CA 1.661 64.062 62.300 0.169 0.000 1.024 60 V CB -0.330 31.534 31.823 0.068 0.000 0.651 60 V HN 0.275 nan 8.190 nan 0.000 0.449 61 K N 0.356 120.786 120.400 0.050 0.000 2.063 61 K HA -0.159 4.162 4.320 0.002 0.000 0.208 61 K C 2.292 178.919 176.600 0.044 0.000 1.048 61 K CA 1.558 57.862 56.287 0.028 0.000 0.928 61 K CB -0.425 32.076 32.500 0.002 0.000 0.713 61 K HN 0.477 nan 8.250 nan 0.000 0.442 62 A N 0.919 123.767 122.820 0.046 0.000 1.873 62 A HA -0.210 4.111 4.320 0.002 0.000 0.215 62 A C 1.964 179.620 177.584 0.119 0.000 1.186 62 A CA 1.727 53.797 52.037 0.054 0.000 0.616 62 A CB -0.728 18.279 19.000 0.011 0.000 0.823 62 A HN 0.350 nan 8.150 nan 0.000 0.442 63 H N -0.428 118.705 119.070 0.104 0.000 2.423 63 H HA 0.040 4.597 4.556 0.002 0.000 0.297 63 H C 2.099 177.520 175.328 0.155 0.000 1.075 63 H CA 1.402 57.565 56.048 0.192 0.000 1.342 63 H CB -0.385 29.607 29.762 0.384 0.000 1.395 63 H HN 0.371 nan 8.280 nan 0.000 0.530 64 G N 0.210 109.083 108.800 0.121 0.000 2.448 64 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 64 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 64 G C 1.539 176.466 174.900 0.044 0.000 1.127 64 G CA 0.557 45.695 45.100 0.063 0.000 0.766 64 G HN 0.374 nan 8.290 nan 0.000 0.552 65 K N 0.327 120.748 120.400 0.034 0.000 2.097 65 K HA -0.010 4.311 4.320 0.002 0.000 0.205 65 K C 2.473 179.100 176.600 0.045 0.000 1.050 65 K CA 1.021 57.331 56.287 0.038 0.000 0.938 65 K CB -0.090 32.428 32.500 0.029 0.000 0.718 65 K HN 0.203 nan 8.250 nan 0.000 0.442 66 K N 0.557 120.952 120.400 -0.008 0.000 2.148 66 K HA -0.068 4.253 4.320 0.002 0.000 0.204 66 K C 2.012 178.613 176.600 0.002 0.000 1.050 66 K CA 0.836 57.106 56.287 -0.029 0.000 0.942 66 K CB 0.036 32.468 32.500 -0.113 0.000 0.724 66 K HN -0.079 nan 8.250 nan 0.000 0.446 67 V N 1.320 121.234 119.914 0.001 0.000 2.379 67 V HA -0.202 3.919 4.120 0.002 0.000 0.245 67 V C 2.087 178.395 176.094 0.358 0.000 1.044 67 V CA 1.261 63.653 62.300 0.152 0.000 1.036 67 V CB -0.298 31.640 31.823 0.191 0.000 0.664 67 V HN 0.229 nan 8.190 nan 0.000 0.453 68 L N 1.268 122.681 121.223 0.316 0.000 2.083 68 L HA -0.036 4.305 4.340 0.002 0.000 0.209 68 L C 2.345 179.492 176.870 0.461 0.000 1.083 68 L CA 2.340 57.437 54.840 0.429 0.000 0.752 68 L CB -1.195 41.003 42.059 0.231 0.000 0.899 68 L HN 0.291 nan 8.230 nan 0.000 0.433 69 G N -1.201 107.766 108.800 0.278 0.000 2.418 69 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 69 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 69 G C 1.609 176.626 174.900 0.195 0.000 1.158 69 G CA 0.754 45.987 45.100 0.222 0.000 0.771 69 G HN 0.607 nan 8.290 nan 0.000 0.545 70 A N 0.089 123.002 122.820 0.156 0.000 1.972 70 A HA 0.140 4.461 4.320 0.002 0.000 0.219 70 A C 2.138 179.808 177.584 0.144 0.000 1.169 70 A CA 1.207 53.284 52.037 0.067 0.000 0.635 70 A CB -0.471 18.554 19.000 0.042 0.000 0.810 70 A HN 0.297 nan 8.150 nan 0.000 0.446 71 F N 0.581 120.664 119.950 0.223 0.000 2.259 71 F HA -0.085 4.443 4.527 0.002 0.000 0.298 71 F C 2.714 178.522 175.800 0.013 0.000 1.088 71 F CA 1.604 59.700 58.000 0.160 0.000 1.358 71 F CB -0.150 38.979 39.000 0.214 0.000 1.040 71 F HN 0.153 nan 8.300 nan 0.000 0.505 72 S N -0.540 115.358 115.700 0.330 0.000 2.387 72 S HA -0.156 4.315 4.470 0.002 0.000 0.226 72 S C 1.503 176.157 174.600 0.089 0.000 1.026 72 S CA 1.195 59.507 58.200 0.186 0.000 0.972 72 S CB -0.290 63.192 63.200 0.470 0.000 0.814 72 S HN 0.290 nan 8.310 nan 0.000 0.477 73 D N 1.375 121.848 120.400 0.122 0.000 2.178 73 D HA -0.003 4.638 4.640 0.002 0.000 0.201 73 D C 2.063 178.448 176.300 0.141 0.000 0.980 73 D CA 1.072 55.128 54.000 0.093 0.000 0.842 73 D CB -0.616 40.166 40.800 -0.031 0.000 0.948 73 D HN 0.452 nan 8.370 nan 0.000 0.472 74 G N 0.310 109.206 108.800 0.160 0.000 2.394 74 G HA2 -0.160 3.801 3.960 0.002 0.000 0.214 74 G HA3 -0.160 3.801 3.960 0.002 0.000 0.214 74 G C 1.677 176.619 174.900 0.069 0.000 1.176 74 G CA -0.025 45.225 45.100 0.251 0.000 0.786 74 G HN 0.260 nan 8.290 nan 0.000 0.533 75 L N 0.702 121.885 121.223 -0.066 0.000 2.351 75 L HA -0.112 4.229 4.340 0.002 0.000 0.220 75 L C 3.015 179.789 176.870 -0.160 0.000 1.127 75 L CA 0.860 55.588 54.840 -0.187 0.000 0.786 75 L CB -0.067 41.770 42.059 -0.370 0.000 0.914 75 L HN 0.353 nan 8.230 nan 0.000 0.443 76 A N -2.460 120.273 122.820 -0.146 0.000 2.220 76 A HA 0.021 4.342 4.320 0.002 0.000 0.211 76 A C 0.894 178.131 177.584 -0.579 0.000 1.176 76 A CA 0.263 52.102 52.037 -0.329 0.000 0.834 76 A CB -0.010 18.782 19.000 -0.348 0.000 0.868 76 A HN 0.452 nan 8.150 nan 0.000 0.488 77 H N -0.348 118.702 119.070 -0.035 0.000 2.716 77 H HA 0.272 4.829 4.556 0.002 0.000 0.230 77 H C 0.356 175.685 175.328 0.002 0.000 1.401 77 H CA -0.276 55.758 56.048 -0.022 0.000 1.168 77 H CB 0.047 29.787 29.762 -0.036 0.000 1.935 77 H HN 0.272 nan 8.280 nan 0.000 0.538 78 L N 0.599 121.845 121.223 0.038 0.000 2.456 78 L HA -0.145 4.196 4.340 0.002 0.000 0.224 78 L C 1.781 178.669 176.870 0.030 0.000 1.148 78 L CA 1.224 56.076 54.840 0.020 0.000 0.825 78 L CB -0.045 41.989 42.059 -0.041 0.000 0.937 78 L HN 0.310 nan 8.230 nan 0.000 0.450 79 D N -2.335 118.088 120.400 0.039 0.000 2.360 79 D HA -0.095 4.546 4.640 0.002 0.000 0.210 79 D C 0.934 177.258 176.300 0.040 0.000 1.047 79 D CA 0.231 54.252 54.000 0.036 0.000 0.854 79 D CB -0.145 40.672 40.800 0.027 0.000 0.936 79 D HN 0.134 nan 8.370 nan 0.000 0.514 80 N N -0.040 118.698 118.700 0.064 0.000 2.588 80 N HA 0.192 4.933 4.740 0.002 0.000 0.298 80 N C 0.874 176.416 175.510 0.054 0.000 1.718 80 N CA -0.155 52.919 53.050 0.039 0.000 0.888 80 N CB 0.090 38.593 38.487 0.026 0.000 1.389 80 N HN -0.027 nan 8.380 nan 0.000 0.491 81 L N 0.121 121.397 121.223 0.089 0.000 2.012 81 L HA -0.148 4.193 4.340 0.002 0.000 0.210 81 L C 1.914 178.889 176.870 0.174 0.000 1.073 81 L CA 1.191 56.144 54.840 0.189 0.000 0.748 81 L CB -0.226 41.877 42.059 0.074 0.000 0.891 81 L HN 0.289 nan 8.230 nan 0.000 0.431 82 K N -0.133 120.270 120.400 0.005 0.000 2.209 82 K HA -0.092 4.229 4.320 0.002 0.000 0.204 82 K C 2.052 178.622 176.600 -0.051 0.000 1.048 82 K CA 1.091 57.327 56.287 -0.085 0.000 0.940 82 K CB -0.271 32.048 32.500 -0.301 0.000 0.729 82 K HN 0.428 nan 8.250 nan 0.000 0.451 83 G N 1.267 110.045 108.800 -0.038 0.000 2.425 83 G HA2 -0.224 3.737 3.960 0.002 0.000 0.213 83 G HA3 -0.224 3.737 3.960 0.002 0.000 0.213 83 G C 1.654 176.507 174.900 -0.079 0.000 1.201 83 G CA 1.237 46.305 45.100 -0.053 0.000 0.799 83 G HN 0.364 nan 8.290 nan 0.000 0.534 84 T N -0.786 113.703 114.554 -0.109 0.000 2.759 84 T HA -0.075 4.276 4.350 0.002 0.000 0.269 84 T C 1.814 176.286 174.700 -0.379 0.000 1.042 84 T CA 0.924 62.852 62.100 -0.287 0.000 1.140 84 T CB -0.424 68.206 68.868 -0.396 0.000 0.864 84 T HN 0.123 nan 8.240 nan 0.000 0.455 85 F N 1.152 121.016 119.950 -0.144 0.000 2.692 85 F HA 0.462 4.990 4.527 0.002 0.000 0.303 85 F C 2.465 178.193 175.800 -0.121 0.000 1.114 85 F CA -0.401 57.508 58.000 -0.151 0.000 1.361 85 F CB -0.173 38.710 39.000 -0.195 0.000 1.063 85 F HN 0.138 nan 8.300 nan 0.000 0.550 86 S N 0.201 115.907 115.700 0.010 0.000 2.359 86 S HA -0.244 4.227 4.470 0.002 0.000 0.224 86 S C 2.177 176.776 174.600 -0.002 0.000 1.035 86 S CA 1.675 59.880 58.200 0.008 0.000 1.018 86 S CB -0.006 63.188 63.200 -0.010 0.000 0.876 86 S HN 0.340 nan 8.310 nan 0.000 0.448 87 Q N 1.084 120.867 119.800 -0.027 0.000 2.084 87 Q HA 0.059 4.400 4.340 0.002 0.000 0.202 87 Q C 2.168 178.176 176.000 0.013 0.000 0.978 87 Q CA 1.382 57.173 55.803 -0.020 0.000 0.844 87 Q CB -0.570 28.144 28.738 -0.041 0.000 0.898 87 Q HN 0.524 nan 8.270 nan 0.000 0.426 88 L N -0.369 120.880 121.223 0.042 0.000 2.141 88 L HA -0.120 4.221 4.340 0.002 0.000 0.209 88 L C 2.386 179.375 176.870 0.198 0.000 1.094 88 L CA 1.085 56.019 54.840 0.157 0.000 0.763 88 L CB -0.473 41.682 42.059 0.159 0.000 0.908 88 L HN 0.212 nan 8.230 nan 0.000 0.437 89 S N -0.102 115.629 115.700 0.052 0.000 2.383 89 S HA -0.186 4.285 4.470 0.002 0.000 0.227 89 S C 1.823 176.409 174.600 -0.023 0.000 1.026 89 S CA 1.339 59.529 58.200 -0.016 0.000 0.981 89 S CB -0.038 63.146 63.200 -0.026 0.000 0.818 89 S HN 0.453 nan 8.310 nan 0.000 0.472 90 E N 0.294 120.483 120.200 -0.019 0.000 2.077 90 E HA -0.131 4.220 4.350 0.002 0.000 0.193 90 E C 2.060 178.628 176.600 -0.052 0.000 0.989 90 E CA 1.263 57.633 56.400 -0.051 0.000 0.800 90 E CB -0.257 29.422 29.700 -0.035 0.000 0.746 90 E HN 0.411 nan 8.360 nan 0.000 0.452 91 L N 0.515 121.729 121.223 -0.016 0.000 2.005 91 L HA -0.164 4.177 4.340 0.002 0.000 0.207 91 L C 1.965 178.766 176.870 -0.115 0.000 1.072 91 L CA 2.034 56.830 54.840 -0.075 0.000 0.744 91 L CB -0.395 41.606 42.059 -0.097 0.000 0.895 91 L HN 0.067 nan 8.230 nan 0.000 0.433 92 H N -1.837 117.219 119.070 -0.024 0.000 2.395 92 H HA -0.068 4.489 4.556 0.002 0.000 0.299 92 H C 2.211 177.585 175.328 0.077 0.000 1.070 92 H CA 1.859 57.941 56.048 0.057 0.000 1.356 92 H CB -0.445 29.395 29.762 0.130 0.000 1.401 92 H HN 0.413 nan 8.280 nan 0.000 0.524 93 C N -0.031 119.310 119.300 0.068 0.000 2.564 93 C HA -0.005 4.456 4.460 0.002 0.000 0.281 93 C C 2.081 176.934 174.990 -0.230 0.000 1.314 93 C CA 0.453 59.366 59.018 -0.175 0.000 1.706 93 C CB -0.074 27.189 27.740 -0.796 0.000 2.109 93 C HN 0.577 nan 8.230 nan 0.000 0.502 94 D N 0.674 120.929 120.400 -0.241 0.000 2.213 94 D HA -0.068 4.573 4.640 0.002 0.000 0.205 94 D C 2.209 178.297 176.300 -0.353 0.000 0.961 94 D CA 0.874 54.729 54.000 -0.242 0.000 0.853 94 D CB -0.377 40.339 40.800 -0.140 0.000 0.967 94 D HN 0.434 nan 8.370 nan 0.000 0.496 95 K N 0.459 120.692 120.400 -0.279 0.000 2.168 95 K HA 0.002 4.323 4.320 0.002 0.000 0.201 95 K C 1.626 178.094 176.600 -0.220 0.000 1.049 95 K CA 0.213 56.379 56.287 -0.202 0.000 0.974 95 K CB 0.138 32.574 32.500 -0.106 0.000 0.792 95 K HN 0.001 nan 8.250 nan 0.000 0.463 96 L N 0.819 121.918 121.223 -0.207 0.000 2.202 96 L HA 0.071 4.412 4.340 0.002 0.000 0.205 96 L C 0.003 176.971 176.870 0.164 0.000 1.083 96 L CA 1.313 56.143 54.840 -0.017 0.000 0.790 96 L CB -1.198 40.837 42.059 -0.040 0.000 0.942 96 L HN 0.377 nan 8.230 nan 0.000 0.452 97 H N -2.505 116.690 119.070 0.208 0.000 2.882 97 H HA -0.099 4.458 4.556 0.002 0.000 0.314 97 H C -0.167 175.350 175.328 0.315 0.000 1.270 97 H CA -0.005 56.199 56.048 0.261 0.000 1.165 97 H CB -1.968 27.916 29.762 0.203 0.000 1.436 97 H HN -0.026 nan 8.280 nan 0.000 0.431 98 V N 1.161 121.230 119.914 0.259 0.000 2.389 98 V HA 0.042 4.163 4.120 0.002 0.000 0.264 98 V C 0.899 176.935 176.094 -0.097 0.000 1.049 98 V CA -0.277 62.003 62.300 -0.034 0.000 0.932 98 V CB 1.107 32.839 31.823 -0.151 0.000 1.011 98 V HN 0.418 nan 8.190 nan 0.000 0.475 99 D N 7.033 127.358 120.400 -0.126 0.000 2.488 99 D HA 0.058 4.699 4.640 0.002 0.000 0.238 99 D C -1.418 174.526 176.300 -0.593 0.000 1.138 99 D CA -0.908 52.908 54.000 -0.307 0.000 0.873 99 D CB 1.414 42.104 40.800 -0.184 0.000 1.183 99 D HN 0.267 nan 8.370 nan 0.000 0.458 100 P HA -0.173 nan 4.420 nan 0.000 0.217 100 P C 0.881 177.900 177.300 -0.467 0.000 1.148 100 P CA 0.922 63.602 63.100 -0.700 0.000 0.828 100 P CB 0.177 31.708 31.700 -0.281 0.000 0.783 101 E N -0.084 119.940 120.200 -0.294 0.000 2.209 101 E HA -0.188 4.163 4.350 0.002 0.000 0.196 101 E C 1.591 178.114 176.600 -0.129 0.000 0.993 101 E CA 1.314 57.625 56.400 -0.149 0.000 0.819 101 E CB -0.989 28.647 29.700 -0.108 0.000 0.745 101 E HN 0.222 nan 8.360 nan 0.000 0.477 102 N N -0.461 118.117 118.700 -0.203 0.000 2.331 102 N HA -0.099 4.642 4.740 0.002 0.000 0.180 102 N C 1.217 176.737 175.510 0.016 0.000 1.019 102 N CA 0.732 53.727 53.050 -0.092 0.000 0.881 102 N CB -0.209 38.246 38.487 -0.054 0.000 0.972 102 N HN 0.225 nan 8.380 nan 0.000 0.435 103 F N 1.756 121.707 119.950 0.002 0.000 2.186 103 F HA 0.031 4.559 4.527 0.002 0.000 0.299 103 F C 2.547 178.363 175.800 0.027 0.000 1.090 103 F CA 0.392 58.391 58.000 -0.000 0.000 1.307 103 F CB -0.853 38.125 39.000 -0.037 0.000 1.019 103 F HN -0.005 nan 8.300 nan 0.000 0.489 104 R N 0.729 121.336 120.500 0.178 0.000 2.073 104 R HA -0.132 4.209 4.340 0.002 0.000 0.234 104 R C 2.228 178.574 176.300 0.076 0.000 1.134 104 R CA 1.308 57.476 56.100 0.114 0.000 0.952 104 R CB -0.494 29.843 30.300 0.062 0.000 0.850 104 R HN 0.272 nan 8.270 nan 0.000 0.433 105 L N 0.676 121.895 121.223 -0.007 0.000 2.042 105 L HA -0.222 4.119 4.340 0.002 0.000 0.210 105 L C 2.525 179.412 176.870 0.029 0.000 1.076 105 L CA 0.790 55.568 54.840 -0.104 0.000 0.749 105 L CB -0.533 41.254 42.059 -0.454 0.000 0.893 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 L N 0.393 121.675 121.223 0.099 0.000 2.093 106 L HA -0.055 4.286 4.340 0.002 0.000 0.208 106 L C 2.391 179.358 176.870 0.160 0.000 1.085 106 L CA 1.990 56.927 54.840 0.162 0.000 0.755 106 L CB -1.052 41.153 42.059 0.244 0.000 0.904 106 L HN 0.136 nan 8.230 nan 0.000 0.435 107 G N -0.952 107.972 108.800 0.206 0.000 2.422 107 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 107 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 107 G C 1.444 176.402 174.900 0.098 0.000 1.146 107 G CA 1.054 46.267 45.100 0.187 0.000 0.769 107 G HN 0.570 nan 8.290 nan 0.000 0.547 108 N N -0.264 118.499 118.700 0.104 0.000 2.171 108 N HA -0.063 4.678 4.740 0.002 0.000 0.184 108 N C 2.218 177.771 175.510 0.072 0.000 1.021 108 N CA 0.761 53.869 53.050 0.097 0.000 0.854 108 N CB -0.008 38.543 38.487 0.107 0.000 0.994 108 N HN 0.160 nan 8.380 nan 0.000 0.426 109 V N 1.572 121.535 119.914 0.081 0.000 2.343 109 V HA -0.187 3.934 4.120 0.002 0.000 0.247 109 V C 2.225 178.304 176.094 -0.025 0.000 1.051 109 V CA 1.115 63.448 62.300 0.055 0.000 1.036 109 V CB -0.472 31.410 31.823 0.098 0.000 0.654 109 V HN 0.301 nan 8.190 nan 0.000 0.451 110 L N 0.097 121.289 121.223 -0.052 0.000 2.012 110 L HA -0.147 4.194 4.340 0.002 0.000 0.210 110 L C 2.374 179.154 176.870 -0.151 0.000 1.073 110 L CA 1.939 56.696 54.840 -0.137 0.000 0.748 110 L CB -0.624 41.268 42.059 -0.278 0.000 0.891 110 L HN 0.123 nan 8.230 nan 0.000 0.431 111 V N -0.977 118.884 119.914 -0.087 0.000 2.255 111 V HA -0.396 3.725 4.120 0.002 0.000 0.247 111 V C 2.676 178.616 176.094 -0.258 0.000 1.051 111 V CA 2.038 64.268 62.300 -0.116 0.000 1.018 111 V CB -0.900 30.987 31.823 0.108 0.000 0.641 111 V HN 0.679 nan 8.190 nan 0.000 0.445 112 C N -0.682 118.547 119.300 -0.119 0.000 2.401 112 C HA -0.149 4.312 4.460 0.002 0.000 0.276 112 C C 2.760 177.626 174.990 -0.208 0.000 1.233 112 C CA 1.106 60.051 59.018 -0.121 0.000 1.753 112 C CB -0.956 26.756 27.740 -0.047 0.000 2.029 112 C HN 0.457 nan 8.230 nan 0.000 0.478 113 V N 0.753 120.544 119.914 -0.205 0.000 2.343 113 V HA -0.224 3.897 4.120 0.002 0.000 0.247 113 V C 2.333 178.227 176.094 -0.333 0.000 1.051 113 V CA 1.812 63.974 62.300 -0.230 0.000 1.036 113 V CB -0.585 31.125 31.823 -0.189 0.000 0.654 113 V HN 0.565 nan 8.190 nan 0.000 0.451 114 L N -0.075 120.888 121.223 -0.435 0.000 2.046 114 L HA -0.165 4.176 4.340 0.002 0.000 0.208 114 L C 2.711 179.185 176.870 -0.660 0.000 1.077 114 L CA 1.614 56.129 54.840 -0.543 0.000 0.747 114 L CB -0.784 40.788 42.059 -0.812 0.000 0.896 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N -0.220 122.105 122.820 -0.825 0.000 1.930 115 A HA -0.221 4.100 4.320 0.002 0.000 0.217 115 A C 2.439 179.914 177.584 -0.182 0.000 1.175 115 A CA 1.510 53.291 52.037 -0.426 0.000 0.627 115 A CB -0.491 18.411 19.000 -0.163 0.000 0.815 115 A HN 0.315 nan 8.150 nan 0.000 0.443 116 R N -0.410 119.956 120.500 -0.224 0.000 2.073 116 R HA -0.093 4.248 4.340 0.002 0.000 0.229 116 R C 1.489 177.650 176.300 -0.232 0.000 1.120 116 R CA 1.693 57.687 56.100 -0.177 0.000 0.967 116 R CB -0.238 29.962 30.300 -0.167 0.000 0.862 116 R HN 0.592 nan 8.270 nan 0.000 0.436 117 N N -1.095 117.378 118.700 -0.379 0.000 2.457 117 N HA -0.038 4.703 4.740 0.002 0.000 0.180 117 N C 0.229 175.302 175.510 -0.727 0.000 1.050 117 N CA 0.812 53.505 53.050 -0.594 0.000 0.906 117 N CB 0.272 38.258 38.487 -0.836 0.000 0.968 117 N HN 0.145 nan 8.380 nan 0.000 0.445 118 F N -0.888 118.998 119.950 -0.106 0.000 2.728 118 F HA 0.406 4.934 4.527 0.001 0.000 0.314 118 F C 1.814 177.628 175.800 0.022 0.000 1.094 118 F CA 0.062 58.041 58.000 -0.034 0.000 1.217 118 F CB -0.120 38.874 39.000 -0.010 0.000 1.056 118 F HN -0.046 nan 8.300 nan 0.000 0.577 119 G N 1.330 110.219 108.800 0.148 0.000 2.651 119 G HA2 -0.500 3.461 3.960 0.002 0.000 0.315 119 G HA3 -0.500 3.461 3.960 0.002 0.000 0.315 119 G C 1.338 176.338 174.900 0.167 0.000 1.258 119 G CA 0.875 46.053 45.100 0.129 0.000 1.002 119 G HN 0.308 nan 8.290 nan 0.000 0.551 120 K N 0.591 121.061 120.400 0.116 0.000 2.281 120 K HA -0.079 4.242 4.320 0.002 0.000 0.203 120 K C 2.413 179.072 176.600 0.098 0.000 1.046 120 K CA 2.070 58.412 56.287 0.091 0.000 0.938 120 K CB -0.185 32.353 32.500 0.062 0.000 0.737 120 K HN 0.594 nan 8.250 nan 0.000 0.458 121 E N -0.624 119.658 120.200 0.136 0.000 2.107 121 E HA -0.127 4.224 4.350 0.002 0.000 0.191 121 E C -0.123 176.560 176.600 0.140 0.000 0.982 121 E CA 0.281 56.749 56.400 0.114 0.000 0.809 121 E CB 0.075 29.843 29.700 0.113 0.000 0.756 121 E HN 0.173 nan 8.360 nan 0.000 0.459 122 F N 3.014 122.998 119.950 0.056 0.000 2.678 122 F HA 0.010 4.538 4.527 0.001 0.000 0.358 122 F C 0.508 176.331 175.800 0.038 0.000 1.256 122 F CA -0.162 57.862 58.000 0.041 0.000 1.278 122 F CB -0.598 38.436 39.000 0.056 0.000 1.681 122 F HN -0.202 nan 8.300 nan 0.000 0.661 123 T N 1.860 116.319 114.554 -0.159 0.000 2.766 123 T HA 0.207 4.558 4.350 0.002 0.000 0.295 123 T C -1.610 172.941 174.700 -0.249 0.000 1.024 123 T CA -1.435 60.582 62.100 -0.139 0.000 1.018 123 T CB 1.023 69.843 68.868 -0.081 0.000 1.002 123 T HN 0.172 nan 8.240 nan 0.000 0.532 124 P HA -0.048 nan 4.420 nan 0.000 0.220 124 P C 1.458 178.677 177.300 -0.135 0.000 1.148 124 P CA 0.946 63.971 63.100 -0.126 0.000 0.803 124 P CB 0.025 31.691 31.700 -0.056 0.000 0.782 125 Q N -1.808 117.921 119.800 -0.118 0.000 2.083 125 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 125 Q C 2.130 178.063 176.000 -0.113 0.000 0.969 125 Q CA 1.211 56.961 55.803 -0.089 0.000 0.838 125 Q CB -0.866 27.836 28.738 -0.060 0.000 0.900 125 Q HN 0.150 nan 8.270 nan 0.000 0.436 126 M N 0.652 120.145 119.600 -0.179 0.000 2.086 126 M HA -0.210 4.271 4.480 0.002 0.000 0.261 126 M C 2.082 178.245 176.300 -0.229 0.000 1.067 126 M CA 1.798 56.997 55.300 -0.168 0.000 1.116 126 M CB -0.300 32.147 32.600 -0.255 0.000 1.348 126 M HN 0.253 nan 8.290 nan 0.000 0.407 127 Q N -0.596 118.842 119.800 -0.603 0.000 2.050 127 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 127 Q C 1.950 177.935 176.000 -0.025 0.000 0.980 127 Q CA 1.953 57.488 55.803 -0.446 0.000 0.840 127 Q CB -0.315 28.178 28.738 -0.408 0.000 0.898 127 Q HN 0.630 nan 8.270 nan 0.000 0.424 128 A N 1.021 123.808 122.820 -0.056 0.000 1.892 128 A HA -0.207 4.114 4.320 0.002 0.000 0.218 128 A C 2.317 179.914 177.584 0.021 0.000 1.188 128 A CA 2.070 54.106 52.037 -0.001 0.000 0.631 128 A CB -1.119 17.869 19.000 -0.021 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.447 129 A N -1.872 120.950 122.820 0.003 0.000 1.902 129 A HA -0.103 4.218 4.320 0.002 0.000 0.217 129 A C 2.101 179.665 177.584 -0.033 0.000 1.181 129 A CA 1.598 53.613 52.037 -0.036 0.000 0.623 129 A CB -0.788 18.168 19.000 -0.074 0.000 0.818 129 A HN 0.597 nan 8.150 nan 0.000 0.443 130 Y N 0.130 120.443 120.300 0.021 0.000 2.373 130 Y HA -0.148 4.403 4.550 0.002 0.000 0.293 130 Y C 2.756 178.707 175.900 0.087 0.000 1.129 130 Y CA 1.514 59.665 58.100 0.085 0.000 1.226 130 Y CB 0.091 38.688 38.460 0.229 0.000 1.000 130 Y HN 0.338 nan 8.280 nan 0.000 0.549 131 Q N 0.297 120.221 119.800 0.208 0.000 2.119 131 Q HA -0.159 4.182 4.340 0.002 0.000 0.201 131 Q C 1.906 177.964 176.000 0.096 0.000 0.972 131 Q CA 1.210 57.104 55.803 0.152 0.000 0.847 131 Q CB -0.187 28.622 28.738 0.117 0.000 0.903 131 Q HN 0.502 nan 8.270 nan 0.000 0.433 132 K N 0.038 120.471 120.400 0.054 0.000 2.148 132 K HA -0.062 4.259 4.320 0.002 0.000 0.204 132 K C 2.184 178.790 176.600 0.010 0.000 1.050 132 K CA 0.904 57.205 56.287 0.023 0.000 0.942 132 K CB 0.046 32.545 32.500 -0.002 0.000 0.724 132 K HN -0.029 nan 8.250 nan 0.000 0.446 133 V N 1.321 121.233 119.914 -0.003 0.000 2.244 133 V HA -0.233 3.888 4.120 0.002 0.000 0.244 133 V C 2.394 178.523 176.094 0.058 0.000 1.042 133 V CA 1.907 64.196 62.300 -0.017 0.000 1.006 133 V CB -0.531 31.239 31.823 -0.089 0.000 0.641 133 V HN 0.198 nan 8.190 nan 0.000 0.446 134 V N -0.286 119.717 119.914 0.148 0.000 2.332 134 V HA -0.194 3.927 4.120 0.002 0.000 0.248 134 V C 2.501 178.665 176.094 0.117 0.000 1.055 134 V CA 2.016 64.450 62.300 0.223 0.000 1.038 134 V CB -1.658 30.309 31.823 0.241 0.000 0.651 134 V HN 0.408 nan 8.190 nan 0.000 0.450 135 A N 1.324 124.195 122.820 0.085 0.000 1.972 135 A HA 0.075 4.396 4.320 0.002 0.000 0.219 135 A C 2.377 179.970 177.584 0.015 0.000 1.169 135 A CA 1.842 53.915 52.037 0.061 0.000 0.635 135 A CB -1.399 17.637 19.000 0.059 0.000 0.810 135 A HN 0.696 nan 8.150 nan 0.000 0.446 136 G N -0.714 108.079 108.800 -0.013 0.000 2.408 136 G HA2 -0.064 3.897 3.960 0.002 0.000 0.217 136 G HA3 -0.064 3.897 3.960 0.002 0.000 0.217 136 G C 1.456 176.245 174.900 -0.185 0.000 1.150 136 G CA 1.201 46.264 45.100 -0.062 0.000 0.776 136 G HN 0.312 nan 8.290 nan 0.000 0.542 137 V N 1.235 121.000 119.914 -0.249 0.000 2.453 137 V HA -0.009 4.112 4.120 0.002 0.000 0.247 137 V C 3.239 179.010 176.094 -0.538 0.000 1.048 137 V CA 1.784 63.721 62.300 -0.605 0.000 1.049 137 V CB -0.466 30.989 31.823 -0.614 0.000 0.672 137 V HN 0.450 nan 8.190 nan 0.000 0.457 138 A N 0.256 122.946 122.820 -0.216 0.000 1.930 138 A HA -0.231 4.090 4.320 0.002 0.000 0.217 138 A C 2.199 179.784 177.584 0.002 0.000 1.175 138 A CA 1.834 53.828 52.037 -0.072 0.000 0.627 138 A CB -0.737 18.339 19.000 0.127 0.000 0.815 138 A HN 0.589 nan 8.150 nan 0.000 0.443 139 N N 0.514 119.225 118.700 0.019 0.000 2.188 139 N HA -0.136 4.605 4.740 0.002 0.000 0.184 139 N C 1.906 177.456 175.510 0.067 0.000 1.018 139 N CA 1.421 54.562 53.050 0.150 0.000 0.858 139 N CB -0.199 38.370 38.487 0.137 0.000 0.989 139 N HN 0.357 nan 8.380 nan 0.000 0.426 140 A N 1.588 124.333 122.820 -0.125 0.000 1.902 140 A HA -0.039 4.282 4.320 0.002 0.000 0.217 140 A C 2.381 179.857 177.584 -0.179 0.000 1.181 140 A CA 0.682 52.617 52.037 -0.170 0.000 0.623 140 A CB -0.635 18.171 19.000 -0.322 0.000 0.818 140 A HN 0.342 nan 8.150 nan 0.000 0.443 141 L N -1.096 119.910 121.223 -0.361 0.000 2.217 141 L HA -0.104 4.237 4.340 0.002 0.000 0.211 141 L C 2.715 179.481 176.870 -0.174 0.000 1.107 141 L CA 0.936 55.500 54.840 -0.461 0.000 0.783 141 L CB -0.311 41.059 42.059 -1.148 0.000 0.919 141 L HN 0.465 nan 8.230 nan 0.000 0.442 142 A N -1.842 120.991 122.820 0.022 0.000 2.218 142 A HA -0.165 4.156 4.320 0.002 0.000 0.209 142 A C 1.771 179.141 177.584 -0.356 0.000 1.168 142 A CA 0.364 52.495 52.037 0.157 0.000 0.804 142 A CB -0.571 18.569 19.000 0.233 0.000 0.834 142 A HN 0.419 nan 8.150 nan 0.000 0.482 143 H N 1.078 119.902 119.070 -0.410 0.000 2.357 143 H HA -0.155 4.402 4.556 0.002 0.000 0.296 143 H C 1.751 176.947 175.328 -0.219 0.000 1.108 143 H CA 2.147 57.997 56.048 -0.330 0.000 1.273 143 H CB 0.131 29.842 29.762 -0.086 0.000 1.367 143 H HN 0.195 nan 8.280 nan 0.000 0.498 144 K N -0.152 120.075 120.400 -0.289 0.000 2.286 144 K HA -0.174 4.147 4.320 0.002 0.000 0.203 144 K C 1.654 178.048 176.600 -0.344 0.000 1.045 144 K CA 1.238 57.312 56.287 -0.354 0.000 0.935 144 K CB -0.331 31.937 32.500 -0.387 0.000 0.737 144 K HN 0.509 nan 8.250 nan 0.000 0.460 145 Y N -0.504 119.702 120.300 -0.156 0.000 2.436 145 Y HA 0.053 4.604 4.550 0.002 0.000 0.288 145 Y C 1.307 177.216 175.900 0.015 0.000 1.112 145 Y CA 0.032 58.097 58.100 -0.059 0.000 1.220 145 Y CB -0.386 38.058 38.460 -0.027 0.000 1.073 145 Y HN 0.163 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.104 119.070 0.057 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 146 H CB 0.000 29.780 29.762 0.030 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496