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_D 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 0.000 176.118 176.094 0.039 0.000 1.182 1 V CA 0.000 62.317 62.300 0.029 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 H N 5.873 124.925 119.070 -0.029 0.000 2.467 2 H HA 0.796 5.352 4.556 -0.001 0.000 0.326 2 H C -1.616 173.685 175.328 -0.045 0.000 1.094 2 H CA -0.443 55.585 56.048 -0.033 0.000 1.253 2 H CB 1.760 31.507 29.762 -0.026 0.000 1.439 2 H HN 0.595 nan 8.280 nan 0.000 0.479 3 L N 4.368 125.375 121.223 -0.361 0.000 2.410 3 L HA 0.195 4.535 4.340 -0.001 0.000 0.270 3 L C 0.657 177.288 176.870 -0.400 0.000 0.983 3 L CA -0.959 53.764 54.840 -0.195 0.000 0.822 3 L CB 2.314 44.265 42.059 -0.181 0.000 1.285 3 L HN 0.705 nan 8.230 nan 0.000 0.409 4 T N -0.925 113.584 114.554 -0.075 0.000 2.748 4 T HA 0.183 4.533 4.350 -0.001 0.000 0.304 4 T C -1.935 172.715 174.700 -0.083 0.000 1.041 4 T CA -1.202 60.903 62.100 0.007 0.000 1.033 4 T CB 0.855 69.769 68.868 0.077 0.000 0.995 4 T HN 0.310 nan 8.240 nan 0.000 0.536 5 P HA -0.088 nan 4.420 nan 0.000 0.215 5 P C 1.383 178.650 177.300 -0.055 0.000 1.157 5 P CA 1.189 64.253 63.100 -0.061 0.000 0.874 5 P CB -0.008 31.670 31.700 -0.036 0.000 0.790 6 E N -0.284 119.894 120.200 -0.038 0.000 2.085 6 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 6 E C 1.932 178.499 176.600 -0.055 0.000 0.994 6 E CA 1.275 57.652 56.400 -0.038 0.000 0.801 6 E CB -0.757 28.927 29.700 -0.027 0.000 0.743 6 E HN 0.435 nan 8.360 nan 0.000 0.453 7 E N 0.623 120.784 120.200 -0.065 0.000 2.051 7 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 7 E C 2.044 178.570 176.600 -0.123 0.000 0.991 7 E CA 1.124 57.468 56.400 -0.093 0.000 0.799 7 E CB -0.117 29.528 29.700 -0.091 0.000 0.748 7 E HN 0.069 nan 8.360 nan 0.000 0.449 8 K N 0.090 120.415 120.400 -0.124 0.000 2.103 8 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 8 K C 2.153 178.693 176.600 -0.100 0.000 1.048 8 K CA 1.618 57.825 56.287 -0.132 0.000 0.930 8 K CB -0.025 32.397 32.500 -0.129 0.000 0.716 8 K HN 0.018 nan 8.250 nan 0.000 0.444 9 T N -0.281 114.228 114.554 -0.075 0.000 2.896 9 T HA -0.009 4.341 4.350 -0.001 0.000 0.263 9 T C 1.717 176.394 174.700 -0.037 0.000 1.050 9 T CA 1.097 63.168 62.100 -0.048 0.000 1.140 9 T CB -0.041 68.803 68.868 -0.040 0.000 0.877 9 T HN 0.307 nan 8.240 nan 0.000 0.457 10 A N 0.710 123.501 122.820 -0.049 0.000 1.970 10 A HA 0.119 4.438 4.320 -0.001 0.000 0.216 10 A C 2.453 180.028 177.584 -0.016 0.000 1.170 10 A CA 0.641 52.657 52.037 -0.034 0.000 0.645 10 A CB -0.657 18.317 19.000 -0.045 0.000 0.816 10 A HN 0.321 nan 8.150 nan 0.000 0.447 11 V N 1.320 121.183 119.914 -0.086 0.000 2.223 11 V HA -0.276 3.844 4.120 -0.001 0.000 0.244 11 V C 2.279 178.409 176.094 0.059 0.000 1.045 11 V CA 2.130 64.335 62.300 -0.157 0.000 1.000 11 V CB -0.993 30.595 31.823 -0.392 0.000 0.635 11 V HN 0.561 nan 8.190 nan 0.000 0.445 12 N N 0.813 119.523 118.700 0.017 0.000 2.091 12 N HA -0.231 4.509 4.740 -0.001 0.000 0.193 12 N C 1.871 177.473 175.510 0.154 0.000 1.021 12 N CA 1.905 55.018 53.050 0.105 0.000 0.862 12 N CB -0.615 37.893 38.487 0.035 0.000 1.018 12 N HN 0.529 nan 8.380 nan 0.000 0.429 13 A N 1.022 123.888 122.820 0.077 0.000 1.908 13 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 13 A C 2.351 179.945 177.584 0.016 0.000 1.181 13 A CA 1.135 53.195 52.037 0.039 0.000 0.627 13 A CB -0.701 18.300 19.000 0.001 0.000 0.818 13 A HN 0.226 nan 8.150 nan 0.000 0.445 14 L N -1.677 119.559 121.223 0.022 0.000 2.095 14 L HA -0.041 4.298 4.340 -0.001 0.000 0.204 14 L C 2.300 179.197 176.870 0.045 0.000 1.080 14 L CA 1.391 56.124 54.840 -0.179 0.000 0.759 14 L CB -0.444 41.532 42.059 -0.139 0.000 0.914 14 L HN 0.695 nan 8.230 nan 0.000 0.439 15 W N 0.203 121.569 121.300 0.110 0.000 2.364 15 W HA -0.150 4.509 4.660 -0.001 0.000 0.281 15 W C 1.758 178.347 176.519 0.118 0.000 1.219 15 W CA 1.234 58.681 57.345 0.169 0.000 1.220 15 W CB -0.175 29.402 29.460 0.194 0.000 1.127 15 W HN 0.365 nan 8.180 nan 0.000 0.556 16 G N 0.327 109.235 108.800 0.180 0.000 2.572 16 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 16 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 16 G C 1.435 176.352 174.900 0.027 0.000 1.133 16 G CA 0.391 45.541 45.100 0.084 0.000 0.791 16 G HN 0.211 nan 8.290 nan 0.000 0.538 17 K N -0.095 120.335 120.400 0.051 0.000 2.404 17 K HA 0.214 4.534 4.320 -0.001 0.000 0.194 17 K C 0.189 176.905 176.600 0.194 0.000 1.023 17 K CA -0.293 56.071 56.287 0.128 0.000 1.094 17 K CB 0.981 33.586 32.500 0.175 0.000 0.841 17 K HN 0.090 nan 8.250 nan 0.000 0.523 18 V N 3.382 123.331 119.914 0.057 0.000 2.450 18 V HA -0.061 4.059 4.120 -0.001 0.000 0.281 18 V C 0.503 176.475 176.094 -0.204 0.000 1.019 18 V CA -0.445 61.782 62.300 -0.122 0.000 1.062 18 V CB 0.203 31.705 31.823 -0.534 0.000 0.979 18 V HN 0.323 nan 8.190 nan 0.000 0.477 19 N N 4.720 123.315 118.700 -0.175 0.000 2.380 19 N HA -0.059 4.681 4.740 -0.001 0.000 0.292 19 N C 1.242 176.653 175.510 -0.165 0.000 1.302 19 N CA 0.286 53.248 53.050 -0.147 0.000 1.007 19 N CB 1.134 39.532 38.487 -0.148 0.000 1.408 19 N HN 0.706 nan 8.380 nan 0.000 0.487 20 V N 0.014 119.837 119.914 -0.152 0.000 2.982 20 V HA -0.100 4.020 4.120 -0.001 0.000 0.265 20 V C 0.915 176.963 176.094 -0.078 0.000 1.122 20 V CA 1.511 63.733 62.300 -0.131 0.000 1.143 20 V CB -0.109 31.664 31.823 -0.083 0.000 0.726 20 V HN 0.403 nan 8.190 nan 0.000 0.507 21 D N -0.241 120.115 120.400 -0.073 0.000 2.398 21 D HA 0.454 5.094 4.640 -0.001 0.000 0.210 21 D C 1.635 177.900 176.300 -0.058 0.000 1.094 21 D CA 1.019 54.989 54.000 -0.050 0.000 0.839 21 D CB 1.457 42.233 40.800 -0.040 0.000 0.963 21 D HN 0.635 nan 8.370 nan 0.000 0.506 22 A N -0.234 122.535 122.820 -0.084 0.000 2.048 22 A HA 0.118 4.438 4.320 -0.001 0.000 0.197 22 A C 1.974 179.496 177.584 -0.103 0.000 1.486 22 A CA 0.079 52.063 52.037 -0.088 0.000 1.029 22 A CB 0.150 19.090 19.000 -0.101 0.000 1.101 22 A HN 0.033 nan 8.150 nan 0.000 0.470 23 V N 0.440 120.272 119.914 -0.136 0.000 2.453 23 V HA -0.081 4.039 4.120 -0.001 0.000 0.247 23 V C 2.738 178.774 176.094 -0.096 0.000 1.048 23 V CA 2.067 64.274 62.300 -0.154 0.000 1.049 23 V CB -1.106 30.582 31.823 -0.226 0.000 0.672 23 V HN 0.541 nan 8.190 nan 0.000 0.457 24 G N 0.302 109.065 108.800 -0.061 0.000 2.418 24 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.217 24 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.217 24 G C 1.623 176.528 174.900 0.007 0.000 1.158 24 G CA 0.913 46.016 45.100 0.005 0.000 0.771 24 G HN 0.569 nan 8.290 nan 0.000 0.545 25 G N 0.227 109.021 108.800 -0.011 0.000 2.408 25 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.217 25 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.217 25 G C 1.529 176.415 174.900 -0.024 0.000 1.150 25 G CA 1.083 46.180 45.100 -0.004 0.000 0.776 25 G HN 0.533 nan 8.290 nan 0.000 0.542 26 E N 0.364 120.535 120.200 -0.048 0.000 2.152 26 E HA 0.059 4.408 4.350 -0.001 0.000 0.192 26 E C 2.646 179.214 176.600 -0.052 0.000 0.983 26 E CA 0.776 57.139 56.400 -0.062 0.000 0.818 26 E CB -0.128 29.516 29.700 -0.093 0.000 0.758 26 E HN 0.347 nan 8.360 nan 0.000 0.467 27 A N 1.054 123.850 122.820 -0.039 0.000 1.872 27 A HA -0.111 4.209 4.320 -0.001 0.000 0.214 27 A C 2.091 179.682 177.584 0.012 0.000 1.187 27 A CA 0.965 52.993 52.037 -0.014 0.000 0.614 27 A CB -0.611 18.390 19.000 0.002 0.000 0.826 27 A HN 0.357 nan 8.150 nan 0.000 0.442 28 L N 0.251 121.483 121.223 0.016 0.000 2.046 28 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 28 L C 2.357 179.191 176.870 -0.060 0.000 1.077 28 L CA 2.183 57.017 54.840 -0.009 0.000 0.747 28 L CB -1.063 40.992 42.059 -0.006 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 G N -0.670 108.101 108.800 -0.048 0.000 2.511 29 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.216 29 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.216 29 G C 1.724 176.589 174.900 -0.059 0.000 1.218 29 G CA 0.895 45.961 45.100 -0.057 0.000 0.788 29 G HN 0.377 nan 8.290 nan 0.000 0.560 30 R N -0.413 120.056 120.500 -0.051 0.000 2.133 30 R HA -0.102 4.237 4.340 -0.001 0.000 0.247 30 R C 2.564 178.835 176.300 -0.048 0.000 1.151 30 R CA 1.348 57.413 56.100 -0.059 0.000 0.971 30 R CB -0.540 29.729 30.300 -0.052 0.000 0.866 30 R HN 0.387 nan 8.270 nan 0.000 0.447 31 L N 0.534 121.763 121.223 0.011 0.000 2.046 31 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 31 L C 1.813 178.687 176.870 0.007 0.000 1.077 31 L CA 1.597 56.493 54.840 0.093 0.000 0.747 31 L CB -0.267 41.850 42.059 0.097 0.000 0.896 31 L HN 0.072 nan 8.230 nan 0.000 0.432 32 L N -1.443 119.751 121.223 -0.049 0.000 2.131 32 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 32 L C 2.280 179.093 176.870 -0.095 0.000 1.092 32 L CA 1.213 56.011 54.840 -0.070 0.000 0.759 32 L CB -0.884 41.122 42.059 -0.088 0.000 0.903 32 L HN 0.114 nan 8.230 nan 0.000 0.435 33 V N -1.804 118.045 119.914 -0.108 0.000 2.283 33 V HA -0.151 3.969 4.120 -0.001 0.000 0.239 33 V C 2.313 178.287 176.094 -0.201 0.000 1.035 33 V CA 1.138 63.365 62.300 -0.122 0.000 1.018 33 V CB -0.270 31.492 31.823 -0.103 0.000 0.658 33 V HN 0.126 nan 8.190 nan 0.000 0.459 34 V N -0.907 118.822 119.914 -0.308 0.000 2.453 34 V HA -0.215 3.905 4.120 -0.001 0.000 0.252 34 V C 0.823 176.426 176.094 -0.818 0.000 1.068 34 V CA 1.670 63.621 62.300 -0.582 0.000 1.070 34 V CB -0.774 30.558 31.823 -0.818 0.000 0.664 34 V HN 0.662 nan 8.190 nan 0.000 0.461 35 Y N -1.664 118.451 120.300 -0.309 0.000 2.658 35 Y HA 0.381 4.931 4.550 -0.001 0.000 0.362 35 Y C -1.586 173.790 175.900 -0.873 0.000 1.017 35 Y CA -3.075 54.552 58.100 -0.788 0.000 1.134 35 Y CB 0.307 38.192 38.460 -0.957 0.000 1.144 35 Y HN 0.136 nan 8.280 nan 0.000 0.655 36 P HA -0.304 nan 4.420 nan 0.000 0.221 36 P C 1.535 178.823 177.300 -0.020 0.000 1.160 36 P CA 2.931 65.987 63.100 -0.073 0.000 0.933 36 P CB -0.093 31.662 31.700 0.093 0.000 0.793 37 W N -0.038 121.338 121.300 0.126 0.000 2.321 37 W HA -0.231 4.428 4.660 -0.001 0.000 0.285 37 W C 1.704 178.321 176.519 0.163 0.000 1.213 37 W CA 1.904 59.309 57.345 0.100 0.000 1.205 37 W CB -2.733 26.780 29.460 0.089 0.000 1.134 37 W HN 0.009 nan 8.180 nan 0.000 0.549 38 T N -1.541 112.876 114.554 -0.229 0.000 2.977 38 T HA -0.223 4.127 4.350 -0.001 0.000 0.271 38 T C 1.542 176.465 174.700 0.372 0.000 1.105 38 T CA 1.665 63.875 62.100 0.184 0.000 1.116 38 T CB -0.612 68.254 68.868 -0.002 0.000 0.878 38 T HN 0.536 nan 8.240 nan 0.000 0.509 39 Q N 0.608 120.517 119.800 0.183 0.000 2.226 39 Q HA -0.042 4.297 4.340 -0.001 0.000 0.204 39 Q C 2.474 178.545 176.000 0.119 0.000 0.975 39 Q CA 1.115 57.035 55.803 0.195 0.000 0.866 39 Q CB -0.276 28.515 28.738 0.087 0.000 0.915 39 Q HN 0.590 nan 8.270 nan 0.000 0.440 40 R N 0.278 120.770 120.500 -0.013 0.000 2.159 40 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 40 R C 1.110 177.200 176.300 -0.350 0.000 1.131 40 R CA 1.150 57.127 56.100 -0.204 0.000 0.982 40 R CB -0.042 30.066 30.300 -0.321 0.000 0.868 40 R HN 0.191 nan 8.270 nan 0.000 0.453 41 F N -1.077 118.727 119.950 -0.243 0.000 2.780 41 F HA 0.107 4.634 4.527 0.001 0.000 0.299 41 F C 0.321 175.612 175.800 -0.848 0.000 1.146 41 F CA 0.308 57.972 58.000 -0.560 0.000 1.428 41 F CB 0.393 38.905 39.000 -0.813 0.000 1.115 41 F HN -0.073 nan 8.300 nan 0.000 0.583 42 F N -0.477 119.419 119.950 -0.091 0.000 2.881 42 F HA 0.251 4.778 4.527 -0.001 0.000 0.343 42 F C 1.186 176.905 175.800 -0.135 0.000 1.233 42 F CA -0.812 56.981 58.000 -0.346 0.000 1.262 42 F CB -0.591 37.997 39.000 -0.687 0.000 0.980 42 F HN -0.041 nan 8.300 nan 0.000 0.506 43 E N -0.061 120.171 120.200 0.053 0.000 2.409 43 E HA -0.134 4.216 4.350 -0.001 0.000 0.198 43 E C 1.878 178.559 176.600 0.135 0.000 1.024 43 E CA 1.309 57.753 56.400 0.074 0.000 0.861 43 E CB 0.029 29.738 29.700 0.015 0.000 0.788 43 E HN 0.408 nan 8.360 nan 0.000 0.521 44 S N -0.468 115.363 115.700 0.218 0.000 2.535 44 S HA 0.049 4.519 4.470 -0.001 0.000 0.214 44 S C 1.289 176.097 174.600 0.347 0.000 0.980 44 S CA -0.285 58.062 58.200 0.247 0.000 0.907 44 S CB -0.067 63.270 63.200 0.229 0.000 0.790 44 S HN 0.058 nan 8.310 nan 0.000 0.510 45 F N 2.933 122.930 119.950 0.078 0.000 2.748 45 F HA 0.409 4.935 4.527 -0.001 0.000 0.299 45 F C 1.913 177.734 175.800 0.035 0.000 1.154 45 F CA -0.085 57.949 58.000 0.057 0.000 1.446 45 F CB -0.516 38.522 39.000 0.064 0.000 1.112 45 F HN 0.524 nan 8.300 nan 0.000 0.584 46 G N -0.239 108.682 108.800 0.203 0.000 2.501 46 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.213 46 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.213 46 G C -0.972 173.988 174.900 0.099 0.000 1.158 46 G CA -0.380 44.787 45.100 0.112 0.000 1.079 46 G HN 0.147 nan 8.290 nan 0.000 0.586 47 D N 0.965 121.407 120.400 0.071 0.000 2.351 47 D HA 0.565 5.205 4.640 -0.001 0.000 0.251 47 D C 1.055 177.389 176.300 0.057 0.000 1.137 47 D CA 0.116 54.148 54.000 0.053 0.000 0.879 47 D CB 0.563 41.383 40.800 0.034 0.000 1.181 47 D HN 0.554 nan 8.370 nan 0.000 0.448 48 L N 2.639 123.889 121.223 0.046 0.000 3.573 48 L HA 0.058 4.397 4.340 -0.001 0.000 0.335 48 L C 1.597 178.480 176.870 0.022 0.000 1.321 48 L CA -0.142 54.719 54.840 0.036 0.000 1.009 48 L CB 0.202 42.288 42.059 0.046 0.000 1.417 48 L HN 0.359 nan 8.230 nan 0.000 0.619 49 S N -0.782 114.930 115.700 0.020 0.000 2.474 49 S HA 0.002 4.471 4.470 -0.001 0.000 0.235 49 S C 0.870 175.474 174.600 0.007 0.000 0.997 49 S CA 0.574 58.782 58.200 0.014 0.000 0.949 49 S CB -0.142 63.067 63.200 0.014 0.000 0.766 49 S HN 0.486 nan 8.310 nan 0.000 0.517 50 S N -0.665 115.037 115.700 0.003 0.000 2.607 50 S HA 0.612 5.082 4.470 -0.001 0.000 0.273 50 S C -2.920 171.674 174.600 -0.011 0.000 1.148 50 S CA -1.361 56.836 58.200 -0.005 0.000 0.833 50 S CB 1.408 64.605 63.200 -0.004 0.000 1.130 50 S HN -0.090 nan 8.310 nan 0.000 0.470 51 P HA -0.040 nan 4.420 nan 0.000 0.216 51 P C 0.431 177.717 177.300 -0.025 0.000 1.150 51 P CA 1.276 64.360 63.100 -0.028 0.000 0.837 51 P CB -0.027 31.653 31.700 -0.033 0.000 0.786 52 D N -1.188 119.200 120.400 -0.020 0.000 2.224 52 D HA -0.039 4.601 4.640 -0.001 0.000 0.205 52 D C 1.944 178.237 176.300 -0.012 0.000 0.965 52 D CA 1.108 55.097 54.000 -0.018 0.000 0.852 52 D CB -0.629 40.161 40.800 -0.016 0.000 0.947 52 D HN 0.060 nan 8.370 nan 0.000 0.494 53 A N 0.426 123.243 122.820 -0.006 0.000 1.897 53 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 53 A C 2.454 180.041 177.584 0.005 0.000 1.181 53 A CA 0.897 52.935 52.037 0.002 0.000 0.620 53 A CB -0.664 18.340 19.000 0.008 0.000 0.821 53 A HN 0.116 nan 8.150 nan 0.000 0.443 54 V N 0.174 120.088 119.914 -0.001 0.000 2.261 54 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 54 V C 2.681 178.770 176.094 -0.008 0.000 1.047 54 V CA 2.114 64.412 62.300 -0.003 0.000 1.015 54 V CB -0.670 31.141 31.823 -0.021 0.000 0.642 54 V HN 0.498 nan 8.190 nan 0.000 0.446 55 M N 0.525 120.114 119.600 -0.019 0.000 2.213 55 M HA -0.031 4.449 4.480 -0.001 0.000 0.263 55 M C 2.113 178.403 176.300 -0.017 0.000 1.062 55 M CA 1.867 57.153 55.300 -0.024 0.000 1.105 55 M CB -1.765 30.815 32.600 -0.034 0.000 1.385 55 M HN 0.424 nan 8.290 nan 0.000 0.417 56 G N -0.018 108.775 108.800 -0.012 0.000 2.985 56 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.209 56 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.209 56 G C 0.654 175.552 174.900 -0.002 0.000 1.165 56 G CA -0.263 44.831 45.100 -0.010 0.000 0.776 56 G HN 0.412 nan 8.290 nan 0.000 0.541 57 N N 1.149 119.854 118.700 0.009 0.000 2.468 57 N HA 0.101 4.841 4.740 -0.001 0.000 0.265 57 N C -1.505 174.011 175.510 0.010 0.000 1.199 57 N CA -1.254 51.807 53.050 0.020 0.000 0.928 57 N CB 1.978 40.496 38.487 0.052 0.000 1.059 57 N HN -0.126 nan 8.380 nan 0.000 0.467 58 P HA -0.073 nan 4.420 nan 0.000 0.216 58 P C 0.674 177.941 177.300 -0.055 0.000 1.153 58 P CA 1.614 64.697 63.100 -0.029 0.000 0.848 58 P CB 0.306 31.984 31.700 -0.037 0.000 0.787 59 K N -0.901 119.432 120.400 -0.111 0.000 2.365 59 K HA -0.018 4.301 4.320 -0.001 0.000 0.199 59 K C 1.749 178.282 176.600 -0.112 0.000 1.045 59 K CA 0.657 56.759 56.287 -0.309 0.000 0.962 59 K CB -0.376 31.711 32.500 -0.689 0.000 0.759 59 K HN 0.025 nan 8.250 nan 0.000 0.469 60 V N 1.230 121.214 119.914 0.116 0.000 2.446 60 V HA -0.169 3.950 4.120 -0.001 0.000 0.244 60 V C 2.242 178.412 176.094 0.127 0.000 1.039 60 V CA 1.396 63.821 62.300 0.209 0.000 1.045 60 V CB -0.201 31.686 31.823 0.106 0.000 0.681 60 V HN 0.255 nan 8.190 nan 0.000 0.459 61 K N 0.529 120.964 120.400 0.058 0.000 2.001 61 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 61 K C 2.230 178.857 176.600 0.045 0.000 1.048 61 K CA 1.550 57.857 56.287 0.032 0.000 0.932 61 K CB -0.363 32.139 32.500 0.004 0.000 0.715 61 K HN 0.384 nan 8.250 nan 0.000 0.437 62 A N 0.384 123.225 122.820 0.034 0.000 1.940 62 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 62 A C 1.965 179.610 177.584 0.102 0.000 1.176 62 A CA 2.049 54.109 52.037 0.038 0.000 0.631 62 A CB -0.865 18.132 19.000 -0.006 0.000 0.814 62 A HN 0.571 nan 8.150 nan 0.000 0.446 63 H N -0.728 118.374 119.070 0.054 0.000 2.372 63 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 63 H C 2.210 177.625 175.328 0.144 0.000 1.065 63 H CA 1.603 57.740 56.048 0.148 0.000 1.364 63 H CB -0.578 29.386 29.762 0.338 0.000 1.406 63 H HN 0.332 nan 8.280 nan 0.000 0.521 64 G N 0.513 109.391 108.800 0.129 0.000 2.475 64 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.220 64 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.220 64 G C 1.695 176.614 174.900 0.033 0.000 1.125 64 G CA 0.901 46.035 45.100 0.057 0.000 0.755 64 G HN 0.432 nan 8.290 nan 0.000 0.565 65 K N 0.482 120.900 120.400 0.030 0.000 2.147 65 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 65 K C 2.385 179.009 176.600 0.039 0.000 1.049 65 K CA 1.159 57.464 56.287 0.030 0.000 0.936 65 K CB -0.115 32.398 32.500 0.023 0.000 0.722 65 K HN 0.245 nan 8.250 nan 0.000 0.446 66 K N -0.015 120.382 120.400 -0.006 0.000 2.155 66 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 66 K C 1.923 178.529 176.600 0.009 0.000 1.052 66 K CA 0.869 57.150 56.287 -0.011 0.000 0.948 66 K CB 0.164 32.620 32.500 -0.073 0.000 0.728 66 K HN -0.037 nan 8.250 nan 0.000 0.448 67 V N 1.482 121.384 119.914 -0.020 0.000 2.307 67 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 67 V C 2.131 178.396 176.094 0.286 0.000 1.045 67 V CA 1.402 63.755 62.300 0.089 0.000 1.024 67 V CB -0.320 31.573 31.823 0.117 0.000 0.651 67 V HN 0.205 nan 8.190 nan 0.000 0.449 68 L N 0.998 122.403 121.223 0.303 0.000 2.083 68 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 68 L C 2.417 179.569 176.870 0.469 0.000 1.083 68 L CA 2.137 57.251 54.840 0.457 0.000 0.752 68 L CB -1.142 41.058 42.059 0.234 0.000 0.899 68 L HN 0.339 nan 8.230 nan 0.000 0.433 69 G N -1.368 107.598 108.800 0.278 0.000 2.440 69 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 69 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 69 G C 1.638 176.681 174.900 0.238 0.000 1.154 69 G CA 0.804 46.044 45.100 0.233 0.000 0.767 69 G HN 0.554 nan 8.290 nan 0.000 0.552 70 A N 0.250 123.198 122.820 0.214 0.000 1.898 70 A HA 0.154 4.474 4.320 -0.001 0.000 0.216 70 A C 2.170 179.916 177.584 0.269 0.000 1.181 70 A CA 1.312 53.478 52.037 0.216 0.000 0.620 70 A CB -0.539 18.552 19.000 0.151 0.000 0.819 70 A HN 0.260 nan 8.150 nan 0.000 0.442 71 F N 0.913 121.018 119.950 0.258 0.000 2.095 71 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 71 F C 2.880 178.702 175.800 0.036 0.000 1.104 71 F CA 1.836 59.932 58.000 0.160 0.000 1.232 71 F CB -0.521 38.578 39.000 0.166 0.000 0.987 71 F HN 0.154 nan 8.300 nan 0.000 0.475 72 S N -0.353 115.568 115.700 0.368 0.000 2.382 72 S HA -0.193 4.276 4.470 -0.001 0.000 0.228 72 S C 1.638 176.294 174.600 0.094 0.000 1.027 72 S CA 1.383 59.710 58.200 0.212 0.000 0.991 72 S CB -0.404 63.116 63.200 0.533 0.000 0.823 72 S HN 0.359 nan 8.310 nan 0.000 0.469 73 D N 1.193 121.670 120.400 0.128 0.000 2.149 73 D HA -0.065 4.575 4.640 -0.001 0.000 0.198 73 D C 2.093 178.395 176.300 0.003 0.000 0.990 73 D CA 1.235 55.265 54.000 0.050 0.000 0.839 73 D CB -0.687 40.096 40.800 -0.028 0.000 0.948 73 D HN 0.491 nan 8.370 nan 0.000 0.460 74 G N 0.532 109.374 108.800 0.069 0.000 2.403 74 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 74 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 74 G C 1.783 176.681 174.900 -0.003 0.000 1.154 74 G CA 0.016 45.185 45.100 0.115 0.000 0.784 74 G HN 0.246 nan 8.290 nan 0.000 0.538 75 L N 0.571 121.733 121.223 -0.101 0.000 2.201 75 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 75 L C 3.109 179.857 176.870 -0.204 0.000 1.105 75 L CA 0.830 55.542 54.840 -0.213 0.000 0.775 75 L CB -0.085 41.726 42.059 -0.414 0.000 0.913 75 L HN 0.322 nan 8.230 nan 0.000 0.440 76 A N -2.169 120.511 122.820 -0.234 0.000 2.178 76 A HA -0.015 4.304 4.320 -0.001 0.000 0.211 76 A C 0.777 177.925 177.584 -0.726 0.000 1.157 76 A CA 0.504 52.279 52.037 -0.437 0.000 0.780 76 A CB -0.105 18.607 19.000 -0.479 0.000 0.828 76 A HN 0.442 nan 8.150 nan 0.000 0.476 77 H N -0.675 118.343 119.070 -0.086 0.000 2.825 77 H HA 0.242 4.798 4.556 -0.001 0.000 0.226 77 H C 0.360 175.643 175.328 -0.076 0.000 1.414 77 H CA -0.354 55.641 56.048 -0.089 0.000 1.198 77 H CB -0.157 29.534 29.762 -0.119 0.000 2.013 77 H HN 0.262 nan 8.280 nan 0.000 0.530 78 L N 0.663 121.877 121.223 -0.014 0.000 2.551 78 L HA -0.171 4.169 4.340 -0.001 0.000 0.230 78 L C 1.554 178.425 176.870 0.003 0.000 1.163 78 L CA 1.393 56.227 54.840 -0.011 0.000 0.826 78 L CB -0.035 41.990 42.059 -0.056 0.000 0.943 78 L HN 0.316 nan 8.230 nan 0.000 0.452 79 D N -2.696 117.710 120.400 0.011 0.000 2.369 79 D HA -0.057 4.583 4.640 -0.001 0.000 0.211 79 D C 0.777 177.081 176.300 0.007 0.000 1.077 79 D CA 0.074 54.079 54.000 0.008 0.000 0.842 79 D CB -0.112 40.690 40.800 0.002 0.000 0.947 79 D HN 0.133 nan 8.370 nan 0.000 0.509 80 N N 0.191 118.897 118.700 0.009 0.000 2.628 80 N HA 0.171 4.911 4.740 -0.001 0.000 0.299 80 N C 0.523 176.005 175.510 -0.047 0.000 1.834 80 N CA -0.162 52.872 53.050 -0.027 0.000 0.871 80 N CB -0.025 38.424 38.487 -0.063 0.000 1.377 80 N HN -0.019 nan 8.380 nan 0.000 0.493 81 L N -0.044 121.181 121.223 0.003 0.000 2.056 81 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 81 L C 1.901 178.831 176.870 0.100 0.000 1.078 81 L CA 1.090 55.971 54.840 0.068 0.000 0.749 81 L CB -0.054 42.098 42.059 0.156 0.000 0.901 81 L HN 0.231 nan 8.230 nan 0.000 0.433 82 K N -0.185 120.244 120.400 0.049 0.000 2.148 82 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 82 K C 2.056 178.693 176.600 0.061 0.000 1.050 82 K CA 1.136 57.471 56.287 0.079 0.000 0.942 82 K CB -0.332 32.191 32.500 0.037 0.000 0.724 82 K HN 0.341 nan 8.250 nan 0.000 0.446 83 G N -0.302 108.491 108.800 -0.012 0.000 2.408 83 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 83 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 83 G C 1.396 176.214 174.900 -0.137 0.000 1.156 83 G CA 0.873 45.940 45.100 -0.056 0.000 0.793 83 G HN 0.198 nan 8.290 nan 0.000 0.535 84 T N 0.712 115.124 114.554 -0.237 0.000 2.867 84 T HA 0.003 4.353 4.350 -0.001 0.000 0.268 84 T C 1.223 175.577 174.700 -0.577 0.000 1.057 84 T CA 0.672 62.489 62.100 -0.471 0.000 1.136 84 T CB -0.201 68.256 68.868 -0.685 0.000 0.874 84 T HN 0.239 nan 8.240 nan 0.000 0.466 85 F N 0.527 120.422 119.950 -0.092 0.000 2.654 85 F HA 0.499 5.026 4.527 -0.000 0.000 0.303 85 F C 2.229 177.970 175.800 -0.099 0.000 1.099 85 F CA -0.534 57.394 58.000 -0.119 0.000 1.270 85 F CB -0.670 38.220 39.000 -0.184 0.000 1.024 85 F HN 0.073 nan 8.300 nan 0.000 0.548 86 S N 0.134 115.861 115.700 0.044 0.000 2.383 86 S HA -0.250 4.219 4.470 -0.001 0.000 0.229 86 S C 1.952 176.552 174.600 0.000 0.000 1.030 86 S CA 1.679 59.888 58.200 0.016 0.000 1.002 86 S CB -0.305 62.889 63.200 -0.010 0.000 0.829 86 S HN 0.308 nan 8.310 nan 0.000 0.467 87 Q N 0.559 120.361 119.800 0.003 0.000 2.079 87 Q HA 0.167 4.507 4.340 -0.001 0.000 0.200 87 Q C 2.014 178.039 176.000 0.042 0.000 0.974 87 Q CA 1.028 56.837 55.803 0.010 0.000 0.840 87 Q CB -0.356 28.385 28.738 0.004 0.000 0.898 87 Q HN 0.667 nan 8.270 nan 0.000 0.430 88 L N -0.303 120.971 121.223 0.085 0.000 2.217 88 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 88 L C 2.340 179.296 176.870 0.143 0.000 1.107 88 L CA 0.782 55.714 54.840 0.153 0.000 0.783 88 L CB -0.339 41.817 42.059 0.162 0.000 0.919 88 L HN 0.218 nan 8.230 nan 0.000 0.442 89 S N -0.117 115.585 115.700 0.003 0.000 2.357 89 S HA -0.147 4.323 4.470 -0.001 0.000 0.221 89 S C 1.804 176.345 174.600 -0.097 0.000 1.031 89 S CA 1.088 59.232 58.200 -0.092 0.000 0.982 89 S CB -0.020 63.103 63.200 -0.127 0.000 0.853 89 S HN 0.469 nan 8.310 nan 0.000 0.458 90 E N 0.650 120.803 120.200 -0.078 0.000 2.153 90 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 90 E C 2.031 178.596 176.600 -0.059 0.000 0.988 90 E CA 0.914 57.256 56.400 -0.096 0.000 0.811 90 E CB -0.294 29.366 29.700 -0.067 0.000 0.746 90 E HN 0.413 nan 8.360 nan 0.000 0.466 91 L N 0.818 122.039 121.223 -0.004 0.000 2.007 91 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 91 L C 2.103 178.956 176.870 -0.028 0.000 1.073 91 L CA 2.010 56.842 54.840 -0.014 0.000 0.744 91 L CB -0.588 41.461 42.059 -0.018 0.000 0.898 91 L HN -0.025 nan 8.230 nan 0.000 0.435 92 H N -1.342 117.728 119.070 0.000 0.000 2.321 92 H HA -0.142 4.413 4.556 -0.001 0.000 0.300 92 H C 2.310 177.673 175.328 0.060 0.000 1.087 92 H CA 2.199 58.288 56.048 0.068 0.000 1.319 92 H CB -0.772 29.088 29.762 0.163 0.000 1.379 92 H HN 0.425 nan 8.280 nan 0.000 0.501 93 C N 0.289 119.608 119.300 0.031 0.000 2.496 93 C HA -0.089 4.371 4.460 -0.001 0.000 0.281 93 C C 2.092 176.966 174.990 -0.193 0.000 1.250 93 C CA 1.100 59.941 59.018 -0.295 0.000 1.717 93 C CB -0.306 26.762 27.740 -1.121 0.000 2.082 93 C HN 0.643 nan 8.230 nan 0.000 0.472 94 D N -0.095 120.179 120.400 -0.211 0.000 2.367 94 D HA 0.004 4.643 4.640 -0.001 0.000 0.207 94 D C 1.984 178.189 176.300 -0.158 0.000 1.034 94 D CA 0.593 54.471 54.000 -0.203 0.000 0.861 94 D CB -0.183 40.539 40.800 -0.131 0.000 0.943 94 D HN 0.452 nan 8.370 nan 0.000 0.515 95 K N 0.284 120.656 120.400 -0.047 0.000 2.262 95 K HA 0.228 4.547 4.320 -0.001 0.000 0.200 95 K C 2.042 178.771 176.600 0.215 0.000 1.058 95 K CA 0.182 56.510 56.287 0.068 0.000 0.974 95 K CB 0.440 32.958 32.500 0.030 0.000 0.910 95 K HN 0.147 nan 8.250 nan 0.000 0.484 96 L N -0.171 121.163 121.223 0.185 0.000 2.513 96 L HA 0.127 4.467 4.340 -0.001 0.000 0.222 96 L C -0.435 176.726 176.870 0.485 0.000 1.096 96 L CA 0.071 55.071 54.840 0.267 0.000 0.857 96 L CB -0.406 41.687 42.059 0.057 0.000 1.026 96 L HN 0.286 nan 8.230 nan 0.000 0.469 97 H N -1.479 117.701 119.070 0.183 0.000 2.770 97 H HA -0.108 4.448 4.556 -0.000 0.000 0.309 97 H C -0.352 175.147 175.328 0.285 0.000 1.206 97 H CA 0.030 56.224 56.048 0.243 0.000 1.147 97 H CB -2.351 27.527 29.762 0.193 0.000 1.422 97 H HN -0.003 nan 8.280 nan 0.000 0.420 98 V N 0.470 120.544 119.914 0.267 0.000 2.488 98 V HA 0.087 4.206 4.120 -0.001 0.000 0.277 98 V C 1.056 177.135 176.094 -0.025 0.000 1.046 98 V CA -0.345 61.945 62.300 -0.016 0.000 0.986 98 V CB 1.381 33.085 31.823 -0.199 0.000 0.989 98 V HN 0.426 nan 8.190 nan 0.000 0.475 99 D N 5.762 126.115 120.400 -0.078 0.000 2.389 99 D HA 0.210 4.850 4.640 -0.001 0.000 0.247 99 D C -1.512 174.508 176.300 -0.468 0.000 1.128 99 D CA -1.231 52.667 54.000 -0.170 0.000 0.884 99 D CB 1.654 42.407 40.800 -0.078 0.000 1.194 99 D HN 0.281 nan 8.370 nan 0.000 0.441 100 P HA -0.199 nan 4.420 nan 0.000 0.217 100 P C 0.868 177.956 177.300 -0.354 0.000 1.148 100 P CA 0.923 63.743 63.100 -0.466 0.000 0.834 100 P CB 0.195 31.897 31.700 0.004 0.000 0.783 101 E N -0.136 119.940 120.200 -0.206 0.000 2.209 101 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 101 E C 1.614 178.154 176.600 -0.100 0.000 0.993 101 E CA 1.409 57.751 56.400 -0.096 0.000 0.819 101 E CB -0.966 28.700 29.700 -0.057 0.000 0.745 101 E HN 0.226 nan 8.360 nan 0.000 0.477 102 N N -0.492 118.092 118.700 -0.194 0.000 2.331 102 N HA -0.098 4.642 4.740 -0.001 0.000 0.180 102 N C 1.290 176.777 175.510 -0.039 0.000 1.019 102 N CA 0.744 53.721 53.050 -0.122 0.000 0.881 102 N CB -0.224 38.192 38.487 -0.117 0.000 0.972 102 N HN 0.218 nan 8.380 nan 0.000 0.435 103 F N 1.716 121.654 119.950 -0.020 0.000 2.134 103 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 103 F C 2.548 178.346 175.800 -0.004 0.000 1.097 103 F CA 0.571 58.545 58.000 -0.044 0.000 1.264 103 F CB -0.840 38.107 39.000 -0.087 0.000 1.001 103 F HN 0.001 nan 8.300 nan 0.000 0.479 104 R N 0.644 121.250 120.500 0.176 0.000 2.120 104 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 104 R C 2.068 178.406 176.300 0.064 0.000 1.123 104 R CA 1.022 57.189 56.100 0.112 0.000 0.975 104 R CB -0.317 30.029 30.300 0.076 0.000 0.866 104 R HN 0.320 nan 8.270 nan 0.000 0.446 105 L N 0.355 121.570 121.223 -0.012 0.000 2.044 105 L HA -0.165 4.175 4.340 -0.001 0.000 0.205 105 L C 2.442 179.324 176.870 0.020 0.000 1.075 105 L CA 0.539 55.305 54.840 -0.123 0.000 0.747 105 L CB -0.513 41.265 42.059 -0.468 0.000 0.903 105 L HN 0.236 nan 8.230 nan 0.000 0.435 106 L N 0.527 121.799 121.223 0.082 0.000 2.046 106 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 106 L C 2.350 179.326 176.870 0.177 0.000 1.077 106 L CA 2.111 57.044 54.840 0.156 0.000 0.747 106 L CB -1.158 41.028 42.059 0.212 0.000 0.896 106 L HN 0.130 nan 8.230 nan 0.000 0.432 107 G N -0.764 108.165 108.800 0.214 0.000 2.440 107 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 107 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 107 G C 1.456 176.418 174.900 0.104 0.000 1.154 107 G CA 1.148 46.376 45.100 0.213 0.000 0.767 107 G HN 0.596 nan 8.290 nan 0.000 0.552 108 N N -0.335 118.429 118.700 0.108 0.000 2.171 108 N HA -0.057 4.682 4.740 -0.001 0.000 0.184 108 N C 2.257 177.814 175.510 0.078 0.000 1.021 108 N CA 0.772 53.880 53.050 0.098 0.000 0.854 108 N CB -0.014 38.538 38.487 0.109 0.000 0.994 108 N HN 0.159 nan 8.380 nan 0.000 0.426 109 V N 1.699 121.673 119.914 0.099 0.000 2.332 109 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 109 V C 2.241 178.330 176.094 -0.009 0.000 1.055 109 V CA 1.234 63.580 62.300 0.076 0.000 1.038 109 V CB -0.539 31.356 31.823 0.120 0.000 0.651 109 V HN 0.332 nan 8.190 nan 0.000 0.450 110 L N 0.247 121.453 121.223 -0.028 0.000 2.042 110 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 110 L C 2.359 179.135 176.870 -0.158 0.000 1.076 110 L CA 1.882 56.654 54.840 -0.113 0.000 0.749 110 L CB -0.724 41.201 42.059 -0.223 0.000 0.893 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -0.809 119.042 119.914 -0.104 0.000 2.392 111 V HA -0.371 3.748 4.120 -0.001 0.000 0.249 111 V C 2.652 178.573 176.094 -0.288 0.000 1.059 111 V CA 1.913 64.136 62.300 -0.128 0.000 1.051 111 V CB -0.904 30.973 31.823 0.090 0.000 0.658 111 V HN 0.692 nan 8.190 nan 0.000 0.455 112 C N -0.961 118.242 119.300 -0.161 0.000 2.446 112 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 112 C C 2.709 177.556 174.990 -0.239 0.000 1.275 112 C CA 0.655 59.574 59.018 -0.166 0.000 1.727 112 C CB -0.802 26.896 27.740 -0.069 0.000 2.010 112 C HN 0.444 nan 8.230 nan 0.000 0.486 113 V N 1.066 120.846 119.914 -0.224 0.000 2.332 113 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 113 V C 2.406 178.295 176.094 -0.342 0.000 1.055 113 V CA 1.822 63.979 62.300 -0.238 0.000 1.038 113 V CB -0.685 31.019 31.823 -0.199 0.000 0.651 113 V HN 0.553 nan 8.190 nan 0.000 0.450 114 L N -0.073 120.894 121.223 -0.427 0.000 2.042 114 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 114 L C 2.688 179.174 176.870 -0.639 0.000 1.076 114 L CA 1.728 56.261 54.840 -0.511 0.000 0.749 114 L CB -0.717 40.934 42.059 -0.680 0.000 0.893 114 L HN 0.396 nan 8.230 nan 0.000 0.432 115 A N -0.526 121.768 122.820 -0.877 0.000 1.969 115 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 115 A C 2.408 179.858 177.584 -0.224 0.000 1.169 115 A CA 1.264 52.956 52.037 -0.575 0.000 0.635 115 A CB -0.435 18.334 19.000 -0.386 0.000 0.810 115 A HN 0.290 nan 8.150 nan 0.000 0.445 116 R N -0.287 120.066 120.500 -0.245 0.000 2.073 116 R HA -0.023 4.317 4.340 -0.001 0.000 0.229 116 R C 1.621 177.800 176.300 -0.202 0.000 1.120 116 R CA 1.287 57.282 56.100 -0.174 0.000 0.967 116 R CB -0.199 30.003 30.300 -0.164 0.000 0.862 116 R HN 0.577 nan 8.270 nan 0.000 0.436 117 N N -0.743 117.759 118.700 -0.329 0.000 2.409 117 N HA -0.077 4.663 4.740 -0.001 0.000 0.179 117 N C 0.442 175.623 175.510 -0.550 0.000 1.032 117 N CA 0.853 53.613 53.050 -0.484 0.000 0.898 117 N CB 0.265 38.329 38.487 -0.704 0.000 0.971 117 N HN 0.137 nan 8.380 nan 0.000 0.441 118 F N 0.038 119.934 119.950 -0.091 0.000 2.728 118 F HA 0.297 4.824 4.527 -0.000 0.000 0.314 118 F C 1.796 177.615 175.800 0.031 0.000 1.094 118 F CA 0.052 58.043 58.000 -0.015 0.000 1.217 118 F CB -0.032 38.988 39.000 0.034 0.000 1.056 118 F HN -0.069 nan 8.300 nan 0.000 0.577 119 G N 2.026 110.917 108.800 0.153 0.000 2.622 119 G HA2 -0.451 3.509 3.960 -0.001 0.000 0.307 119 G HA3 -0.451 3.509 3.960 -0.001 0.000 0.307 119 G C 1.269 176.274 174.900 0.176 0.000 1.226 119 G CA 0.697 45.874 45.100 0.129 0.000 0.997 119 G HN 0.478 nan 8.290 nan 0.000 0.551 120 K N 1.227 121.705 120.400 0.130 0.000 2.525 120 K HA 0.245 4.565 4.320 -0.001 0.000 0.192 120 K C 1.815 178.481 176.600 0.110 0.000 1.029 120 K CA 1.665 58.018 56.287 0.110 0.000 1.029 120 K CB 0.256 32.799 32.500 0.071 0.000 0.814 120 K HN 0.602 nan 8.250 nan 0.000 0.503 121 E N 0.256 120.545 120.200 0.148 0.000 2.340 121 E HA -0.027 4.323 4.350 -0.001 0.000 0.194 121 E C -0.369 176.311 176.600 0.133 0.000 0.996 121 E CA -0.112 56.355 56.400 0.111 0.000 0.869 121 E CB 0.177 29.943 29.700 0.110 0.000 0.835 121 E HN 0.359 nan 8.360 nan 0.000 0.493 122 F N 3.033 123.023 119.950 0.066 0.000 2.669 122 F HA 0.108 4.634 4.527 -0.000 0.000 0.353 122 F C 0.302 176.138 175.800 0.060 0.000 1.192 122 F CA -0.294 57.746 58.000 0.067 0.000 1.317 122 F CB -0.534 38.519 39.000 0.088 0.000 1.652 122 F HN -0.172 nan 8.300 nan 0.000 0.608 123 T N 0.740 115.244 114.554 -0.084 0.000 2.724 123 T HA 0.079 4.428 4.350 -0.001 0.000 0.324 123 T C -1.543 173.064 174.700 -0.156 0.000 1.071 123 T CA -1.125 60.930 62.100 -0.075 0.000 1.061 123 T CB 0.737 69.571 68.868 -0.056 0.000 0.990 123 T HN 0.166 nan 8.240 nan 0.000 0.543 124 P HA -0.064 nan 4.420 nan 0.000 0.218 124 P C 1.679 178.921 177.300 -0.097 0.000 1.148 124 P CA 0.940 64.001 63.100 -0.065 0.000 0.822 124 P CB 0.028 31.717 31.700 -0.018 0.000 0.784 125 Q N -1.515 118.230 119.800 -0.091 0.000 2.046 125 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 125 Q C 2.177 178.101 176.000 -0.127 0.000 0.975 125 Q CA 1.523 57.276 55.803 -0.084 0.000 0.836 125 Q CB -0.986 27.716 28.738 -0.061 0.000 0.896 125 Q HN 0.153 nan 8.270 nan 0.000 0.428 126 M N 0.288 119.772 119.600 -0.193 0.000 2.117 126 M HA -0.223 4.256 4.480 -0.001 0.000 0.262 126 M C 2.023 178.134 176.300 -0.314 0.000 1.065 126 M CA 1.747 56.906 55.300 -0.235 0.000 1.114 126 M CB -0.259 32.159 32.600 -0.304 0.000 1.361 126 M HN 0.244 nan 8.290 nan 0.000 0.408 127 Q N -0.508 118.960 119.800 -0.553 0.000 2.030 127 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 127 Q C 1.996 177.976 176.000 -0.033 0.000 0.986 127 Q CA 2.159 57.732 55.803 -0.383 0.000 0.843 127 Q CB -0.363 28.256 28.738 -0.198 0.000 0.904 127 Q HN 0.670 nan 8.270 nan 0.000 0.420 128 A N 0.666 123.456 122.820 -0.051 0.000 1.948 128 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 128 A C 2.220 179.801 177.584 -0.006 0.000 1.177 128 A CA 2.012 54.044 52.037 -0.008 0.000 0.636 128 A CB -0.943 18.044 19.000 -0.022 0.000 0.815 128 A HN 0.585 nan 8.150 nan 0.000 0.449 129 A N -1.739 121.052 122.820 -0.048 0.000 1.872 129 A HA -0.012 4.308 4.320 -0.001 0.000 0.214 129 A C 2.061 179.573 177.584 -0.119 0.000 1.187 129 A CA 1.415 53.387 52.037 -0.108 0.000 0.614 129 A CB -0.797 18.085 19.000 -0.197 0.000 0.826 129 A HN 0.540 nan 8.150 nan 0.000 0.442 130 Y N 0.492 120.790 120.300 -0.004 0.000 2.333 130 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 130 Y C 2.687 178.628 175.900 0.068 0.000 1.144 130 Y CA 1.648 59.784 58.100 0.060 0.000 1.228 130 Y CB 0.003 38.580 38.460 0.196 0.000 0.985 130 Y HN 0.342 nan 8.280 nan 0.000 0.542 131 Q N 0.035 119.945 119.800 0.184 0.000 2.297 131 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 131 Q C 1.774 177.828 176.000 0.091 0.000 0.962 131 Q CA 1.002 56.888 55.803 0.140 0.000 0.879 131 Q CB -0.047 28.759 28.738 0.114 0.000 0.947 131 Q HN 0.527 nan 8.270 nan 0.000 0.462 132 K N -0.160 120.271 120.400 0.052 0.000 2.186 132 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 132 K C 2.131 178.752 176.600 0.034 0.000 1.052 132 K CA 0.440 56.747 56.287 0.035 0.000 0.965 132 K CB 0.289 32.797 32.500 0.014 0.000 0.746 132 K HN -0.047 nan 8.250 nan 0.000 0.457 133 V N 1.655 121.581 119.914 0.021 0.000 2.270 133 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 133 V C 2.417 178.585 176.094 0.123 0.000 1.043 133 V CA 1.907 64.225 62.300 0.029 0.000 1.014 133 V CB -0.427 31.367 31.823 -0.047 0.000 0.645 133 V HN 0.205 nan 8.190 nan 0.000 0.447 134 V N -0.677 119.337 119.914 0.168 0.000 2.490 134 V HA -0.128 3.992 4.120 -0.001 0.000 0.250 134 V C 2.425 178.615 176.094 0.159 0.000 1.061 134 V CA 1.898 64.342 62.300 0.241 0.000 1.064 134 V CB -1.335 30.606 31.823 0.196 0.000 0.670 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.373 124.257 122.820 0.107 0.000 1.898 135 A HA 0.099 4.419 4.320 -0.001 0.000 0.216 135 A C 2.395 180.003 177.584 0.040 0.000 1.181 135 A CA 1.803 53.885 52.037 0.075 0.000 0.620 135 A CB -1.455 17.585 19.000 0.067 0.000 0.819 135 A HN 0.700 nan 8.150 nan 0.000 0.442 136 G N -0.621 108.199 108.800 0.035 0.000 2.408 136 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.217 136 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.217 136 G C 1.454 176.323 174.900 -0.052 0.000 1.150 136 G CA 1.234 46.340 45.100 0.009 0.000 0.776 136 G HN 0.318 nan 8.290 nan 0.000 0.542 137 V N 1.306 121.161 119.914 -0.097 0.000 2.379 137 V HA -0.045 4.075 4.120 -0.001 0.000 0.245 137 V C 3.253 179.032 176.094 -0.526 0.000 1.044 137 V CA 1.883 63.935 62.300 -0.413 0.000 1.036 137 V CB -0.678 30.886 31.823 -0.431 0.000 0.664 137 V HN 0.451 nan 8.190 nan 0.000 0.453 138 A N 0.081 122.751 122.820 -0.249 0.000 1.898 138 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 138 A C 2.205 179.708 177.584 -0.135 0.000 1.181 138 A CA 1.800 53.729 52.037 -0.180 0.000 0.620 138 A CB -0.708 18.328 19.000 0.059 0.000 0.819 138 A HN 0.544 nan 8.150 nan 0.000 0.442 139 N N 0.438 119.097 118.700 -0.070 0.000 2.120 139 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 139 N C 1.863 177.299 175.510 -0.123 0.000 1.024 139 N CA 1.495 54.528 53.050 -0.027 0.000 0.852 139 N CB -0.201 38.297 38.487 0.018 0.000 1.003 139 N HN 0.378 nan 8.380 nan 0.000 0.424 140 A N 1.205 123.927 122.820 -0.163 0.000 2.014 140 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 140 A C 2.161 179.614 177.584 -0.219 0.000 1.163 140 A CA 0.426 52.386 52.037 -0.129 0.000 0.652 140 A CB -0.401 18.606 19.000 0.012 0.000 0.808 140 A HN 0.295 nan 8.150 nan 0.000 0.449 141 L N -1.066 119.874 121.223 -0.472 0.000 2.275 141 L HA -0.048 4.292 4.340 -0.001 0.000 0.215 141 L C 2.206 178.764 176.870 -0.520 0.000 1.119 141 L CA 1.681 56.075 54.840 -0.745 0.000 0.790 141 L CB -0.620 40.622 42.059 -1.362 0.000 0.919 141 L HN 0.452 nan 8.230 nan 0.000 0.443 142 A N -2.929 119.764 122.820 -0.211 0.000 2.430 142 A HA -0.022 4.298 4.320 -0.001 0.000 0.243 142 A C 1.818 179.326 177.584 -0.127 0.000 1.254 142 A CA -0.240 51.817 52.037 0.033 0.000 0.914 142 A CB -0.664 18.503 19.000 0.279 0.000 0.998 142 A HN 0.461 nan 8.150 nan 0.000 0.515 143 H N 0.744 119.653 119.070 -0.267 0.000 2.394 143 H HA -0.113 4.443 4.556 -0.001 0.000 0.297 143 H C 0.662 175.919 175.328 -0.118 0.000 1.113 143 H CA 1.130 57.050 56.048 -0.214 0.000 1.277 143 H CB 0.287 29.985 29.762 -0.106 0.000 1.370 143 H HN 0.146 nan 8.280 nan 0.000 0.506 144 K N 0.449 120.766 120.400 -0.139 0.000 2.668 144 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 144 K C -0.163 176.365 176.600 -0.121 0.000 1.016 144 K CA 0.387 56.552 56.287 -0.204 0.000 1.131 144 K CB -0.114 32.228 32.500 -0.263 0.000 0.891 144 K HN 0.513 nan 8.250 nan 0.000 0.499 145 Y N -1.400 118.899 120.300 -0.002 0.000 2.550 145 Y HA 0.160 4.710 4.550 -0.001 0.000 0.275 145 Y C 0.998 177.002 175.900 0.173 0.000 1.148 145 Y CA -0.767 57.371 58.100 0.062 0.000 1.200 145 Y CB 0.033 38.535 38.460 0.071 0.000 1.299 145 Y HN 0.158 nan 8.280 nan 0.000 0.509 146 H N 0.000 119.218 119.070 0.246 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.155 56.048 0.179 0.000 1.023 146 H CB 0.000 29.884 29.762 0.204 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496