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 1vi3_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKLISNDLR DGDKLPHRHV FNGXGYDGDN ISPHLAWDDV PAGTKSFVVT DATA SEQUENCE CYDPDAPTGS GWWHWVVVNL PADTRVLPQG FGSGLVAXPD GVLQTRTDFG DATA SEQUENCE KTGYDGAAPP KGETHRYIFT VHALDIERID VDEGASGAXV GFNVHFHSLA DATA SEQUENCE SASITAXFSE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.630 174.600 0.050 0.000 1.055 0 S CA 0.000 58.222 58.200 0.036 0.000 1.107 0 S CB 0.000 63.215 63.200 0.026 0.000 0.593 1 L N 2.287 123.545 121.223 0.057 0.000 2.578 1 L HA 0.263 4.603 4.340 0.000 0.000 0.279 1 L C -0.478 176.428 176.870 0.061 0.000 1.227 1 L CA 1.258 56.145 54.840 0.078 0.000 0.900 1 L CB -0.279 41.819 42.059 0.065 0.000 1.144 1 L HN 0.573 nan 8.230 nan 0.000 0.496 2 K N 5.261 125.712 120.400 0.086 0.000 2.378 2 K HA 0.607 4.927 4.320 0.000 0.000 0.252 2 K C -1.492 175.170 176.600 0.104 0.000 0.931 2 K CA -0.762 55.569 56.287 0.072 0.000 0.794 2 K CB 2.110 34.648 32.500 0.063 0.000 1.181 2 K HN 0.423 nan 8.250 nan 0.000 0.425 3 L N 5.084 126.351 121.223 0.075 0.000 2.322 3 L HA 0.630 4.970 4.340 0.000 0.000 0.281 3 L C -0.992 175.923 176.870 0.075 0.000 1.014 3 L CA -0.368 54.528 54.840 0.094 0.000 0.815 3 L CB 0.959 43.041 42.059 0.039 0.000 1.247 3 L HN 0.727 nan 8.230 nan 0.000 0.421 4 I N 0.664 121.282 120.570 0.080 0.000 3.239 4 I HA 0.883 5.053 4.170 0.000 0.000 0.314 4 I C -0.704 175.451 176.117 0.063 0.000 1.126 4 I CA -0.766 60.572 61.300 0.064 0.000 0.973 4 I CB 2.197 40.237 38.000 0.066 0.000 1.252 4 I HN 0.574 nan 8.210 nan 0.000 0.463 5 S N 0.801 116.551 115.700 0.084 0.000 2.533 5 S HA 0.413 4.883 4.470 0.000 0.000 0.271 5 S C -0.271 174.421 174.600 0.154 0.000 1.143 5 S CA -0.697 57.595 58.200 0.153 0.000 0.891 5 S CB 1.579 64.775 63.200 -0.006 0.000 1.105 5 S HN 0.729 nan 8.310 nan 0.000 0.468 6 N N 2.200 121.019 118.700 0.199 0.000 2.457 6 N HA 0.040 4.780 4.740 0.000 0.000 0.180 6 N C 0.298 175.793 175.510 -0.025 0.000 1.050 6 N CA 0.836 53.836 53.050 -0.083 0.000 0.906 6 N CB 0.052 38.292 38.487 -0.412 0.000 0.968 6 N HN 0.589 nan 8.380 nan 0.000 0.445 7 D N -0.271 120.136 120.400 0.013 0.000 2.394 7 D HA 0.171 4.811 4.640 0.000 0.000 0.226 7 D C 0.613 176.916 176.300 0.004 0.000 0.990 7 D CA 0.323 54.336 54.000 0.022 0.000 0.902 7 D CB 0.842 41.637 40.800 -0.009 0.000 1.038 7 D HN 0.133 nan 8.370 nan 0.000 0.499 8 L N -0.378 120.809 121.223 -0.061 0.000 2.322 8 L HA 0.630 4.970 4.340 0.000 0.000 0.269 8 L C 0.139 177.010 176.870 0.002 0.000 1.012 8 L CA -0.945 53.866 54.840 -0.047 0.000 0.815 8 L CB 2.129 44.099 42.059 -0.149 0.000 1.295 8 L HN -0.338 nan 8.230 nan 0.000 0.438 9 R N 0.190 120.710 120.500 0.033 0.000 2.532 9 R HA 0.212 4.552 4.340 0.000 0.000 0.297 9 R C -1.233 175.105 176.300 0.063 0.000 0.984 9 R CA -0.856 55.270 56.100 0.044 0.000 0.884 9 R CB 1.481 31.808 30.300 0.043 0.000 1.182 9 R HN 0.790 nan 8.270 nan 0.000 0.442 10 D N 2.016 122.455 120.400 0.064 0.000 2.586 10 D HA 0.199 4.839 4.640 0.000 0.000 0.234 10 D C 1.503 177.850 176.300 0.078 0.000 1.132 10 D CA 2.591 56.638 54.000 0.079 0.000 0.860 10 D CB 0.557 41.397 40.800 0.068 0.000 1.159 10 D HN 1.005 nan 8.370 nan 0.000 0.490 11 G N 3.171 112.028 108.800 0.095 0.000 2.225 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 11 G C 0.323 175.280 174.900 0.096 0.000 0.988 11 G CA 0.270 45.423 45.100 0.088 0.000 0.625 11 G HN 0.614 nan 8.290 nan 0.000 0.527 12 D N 0.751 121.212 120.400 0.101 0.000 2.411 12 D HA 0.532 5.172 4.640 0.000 0.000 0.251 12 D C 0.646 177.033 176.300 0.144 0.000 1.201 12 D CA -0.209 53.855 54.000 0.106 0.000 0.996 12 D CB 0.570 41.424 40.800 0.091 0.000 1.101 12 D HN 0.132 nan 8.370 nan 0.000 0.504 13 K N 0.269 120.759 120.400 0.150 0.000 2.350 13 K HA 0.146 4.466 4.320 0.000 0.000 0.279 13 K C 0.082 176.818 176.600 0.227 0.000 1.027 13 K CA -0.692 55.719 56.287 0.207 0.000 0.969 13 K CB 0.298 32.914 32.500 0.193 0.000 0.954 13 K HN 0.287 nan 8.250 nan 0.000 0.474 14 L N 5.046 126.441 121.223 0.286 0.000 2.477 14 L HA 0.225 4.565 4.340 0.000 0.000 0.272 14 L C -2.204 174.761 176.870 0.159 0.000 1.157 14 L CA -1.399 53.556 54.840 0.193 0.000 0.889 14 L CB 0.083 42.184 42.059 0.069 0.000 1.158 14 L HN 0.485 nan 8.230 nan 0.000 0.473 15 P HA 0.035 nan 4.420 nan 0.000 0.269 15 P C 0.017 177.323 177.300 0.010 0.000 1.209 15 P CA 0.067 63.242 63.100 0.125 0.000 0.776 15 P CB 0.476 32.253 31.700 0.129 0.000 0.876 16 H N 2.344 121.370 119.070 -0.073 0.000 2.457 16 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 16 H C 1.945 177.144 175.328 -0.216 0.000 1.092 16 H CA 1.733 57.712 56.048 -0.116 0.000 1.309 16 H CB 0.023 29.771 29.762 -0.024 0.000 1.382 16 H HN 0.176 nan 8.280 nan 0.000 0.535 17 R N -0.275 120.022 120.500 -0.339 0.000 2.159 17 R HA -0.127 4.213 4.340 0.000 0.000 0.237 17 R C 1.096 176.987 176.300 -0.682 0.000 1.131 17 R CA 1.851 57.615 56.100 -0.560 0.000 0.982 17 R CB -0.280 29.566 30.300 -0.757 0.000 0.868 17 R HN 0.547 nan 8.270 nan 0.000 0.453 18 H N -1.480 117.499 119.070 -0.151 0.000 2.586 18 H HA 0.241 4.797 4.556 -0.000 0.000 0.273 18 H C -0.018 175.245 175.328 -0.110 0.000 0.997 18 H CA -0.131 55.868 56.048 -0.082 0.000 1.177 18 H CB 0.154 29.876 29.762 -0.067 0.000 1.471 18 H HN -0.029 nan 8.280 nan 0.000 0.538 19 V N 1.993 121.727 119.914 -0.299 0.000 2.881 19 V HA -0.046 4.074 4.120 0.000 0.000 0.303 19 V C 0.634 176.594 176.094 -0.223 0.000 1.070 19 V CA -0.463 61.563 62.300 -0.457 0.000 1.074 19 V CB 0.759 32.184 31.823 -0.663 0.000 1.012 19 V HN 0.049 nan 8.190 nan 0.000 0.482 20 F N 4.125 123.868 119.950 -0.346 0.000 2.545 20 F HA 0.118 4.645 4.527 0.000 0.000 0.348 20 F C 1.397 177.134 175.800 -0.104 0.000 1.163 20 F CA -0.688 57.191 58.000 -0.202 0.000 1.331 20 F CB 0.626 39.545 39.000 -0.134 0.000 1.138 20 F HN 0.690 nan 8.300 nan 0.000 0.602 21 N N 1.252 119.538 118.700 -0.690 0.000 2.280 21 N HA 0.226 4.966 4.740 0.000 0.000 0.192 21 N C 0.143 175.304 175.510 -0.582 0.000 1.109 21 N CA 0.465 53.203 53.050 -0.520 0.000 0.855 21 N CB 0.160 38.407 38.487 -0.400 0.000 0.974 21 N HN 0.566 nan 8.380 nan 0.000 0.482 25 Y N 1.270 121.618 120.300 0.079 0.000 2.519 25 Y HA 0.525 5.074 4.550 -0.000 0.000 0.324 25 Y C 0.366 176.275 175.900 0.014 0.000 1.214 25 Y CA -0.218 57.937 58.100 0.091 0.000 1.260 25 Y CB 1.643 40.186 38.460 0.139 0.000 1.311 25 Y HN 0.122 nan 8.280 nan 0.000 0.505 26 D N -1.511 119.028 120.400 0.232 0.000 2.760 26 D HA 0.211 4.851 4.640 0.000 0.000 0.314 26 D C 0.290 176.592 176.300 0.004 0.000 1.464 26 D CA -0.309 53.750 54.000 0.099 0.000 0.797 26 D CB -0.459 40.410 40.800 0.116 0.000 1.149 26 D HN 0.623 nan 8.370 nan 0.000 0.455 27 G N -0.054 108.606 108.800 -0.233 0.000 2.667 27 G HA2 0.111 4.071 3.960 0.000 0.000 0.250 27 G HA3 0.111 4.071 3.960 0.000 0.000 0.250 27 G C 0.519 175.190 174.900 -0.380 0.000 1.212 27 G CA -0.394 44.261 45.100 -0.742 0.000 0.874 27 G HN -0.039 nan 8.290 nan 0.000 0.561 28 D N -0.542 119.642 120.400 -0.360 0.000 2.312 28 D HA -0.095 4.545 4.640 0.000 0.000 0.211 28 D C 1.338 177.550 176.300 -0.146 0.000 0.964 28 D CA 0.554 54.432 54.000 -0.203 0.000 0.877 28 D CB -0.026 40.664 40.800 -0.183 0.000 0.924 28 D HN 0.471 nan 8.370 nan 0.000 0.515 29 N N -0.264 118.363 118.700 -0.121 0.000 2.754 29 N HA -0.158 4.582 4.740 0.000 0.000 0.248 29 N C -1.170 174.406 175.510 0.111 0.000 1.093 29 N CA 0.219 53.286 53.050 0.029 0.000 0.699 29 N CB -0.944 37.520 38.487 -0.039 0.000 1.016 29 N HN 0.093 nan 8.380 nan 0.000 0.552 30 I N 0.764 121.355 120.570 0.034 0.000 2.359 30 I HA 0.237 4.407 4.170 0.000 0.000 0.294 30 I C 0.950 176.936 176.117 -0.219 0.000 0.987 30 I CA -0.705 60.571 61.300 -0.040 0.000 1.225 30 I CB 1.244 39.205 38.000 -0.065 0.000 1.366 30 I HN 0.323 nan 8.210 nan 0.000 0.466 31 S N 8.110 123.439 115.700 -0.619 0.000 2.562 31 S HA 0.327 4.797 4.470 0.000 0.000 0.281 31 S C -2.404 171.848 174.600 -0.579 0.000 1.333 31 S CA -0.863 56.568 58.200 -1.282 0.000 1.052 31 S CB 0.439 62.771 63.200 -1.447 0.000 0.884 31 S HN 0.452 nan 8.310 nan 0.000 0.506 32 P HA 0.091 nan 4.420 nan 0.000 0.278 32 P C -0.138 177.034 177.300 -0.214 0.000 1.238 32 P CA -0.327 62.422 63.100 -0.585 0.000 0.794 32 P CB 0.377 31.453 31.700 -1.039 0.000 0.955 33 H N 3.500 122.468 119.070 -0.170 0.000 2.972 33 H HA 0.167 4.723 4.556 0.000 0.000 0.343 33 H C -1.121 174.157 175.328 -0.083 0.000 1.054 33 H CA 0.604 56.607 56.048 -0.076 0.000 1.412 33 H CB 0.145 29.869 29.762 -0.062 0.000 1.385 33 H HN 0.317 nan 8.280 nan 0.000 0.600 34 L N 3.412 124.258 121.223 -0.629 0.000 2.422 34 L HA 0.644 4.985 4.340 0.000 0.000 0.264 34 L C -0.771 175.797 176.870 -0.503 0.000 0.984 34 L CA -0.808 53.809 54.840 -0.372 0.000 0.819 34 L CB 2.105 44.165 42.059 0.001 0.000 1.330 34 L HN 0.768 nan 8.230 nan 0.000 0.410 35 A N 1.814 124.512 122.820 -0.204 0.000 2.549 35 A HA 0.865 5.185 4.320 0.000 0.000 0.297 35 A C -2.137 175.474 177.584 0.045 0.000 1.061 35 A CA -0.468 51.412 52.037 -0.261 0.000 0.690 35 A CB 1.357 20.242 19.000 -0.191 0.000 1.287 35 A HN 0.765 nan 8.150 nan 0.000 0.402 36 W N 0.479 121.663 121.300 -0.194 0.000 3.062 36 W HA 0.842 5.502 4.660 0.001 0.000 0.336 36 W C -1.130 175.318 176.519 -0.117 0.000 1.224 36 W CA -0.533 56.718 57.345 -0.157 0.000 1.159 36 W CB 1.067 30.403 29.460 -0.208 0.000 1.454 36 W HN 0.768 nan 8.180 nan 0.000 0.569 37 D N -0.300 120.203 120.400 0.171 0.000 2.615 37 D HA 0.274 4.914 4.640 0.000 0.000 0.267 37 D C -1.085 175.293 176.300 0.131 0.000 1.236 37 D CA -0.147 53.905 54.000 0.087 0.000 0.839 37 D CB 1.628 42.452 40.800 0.038 0.000 1.380 37 D HN 0.624 nan 8.370 nan 0.000 0.433 38 D N 0.839 121.299 120.400 0.101 0.000 2.848 38 D HA -0.149 4.491 4.640 0.000 0.000 0.245 38 D C -0.729 175.649 176.300 0.131 0.000 1.122 38 D CA 0.853 54.910 54.000 0.095 0.000 0.769 38 D CB -0.953 39.890 40.800 0.071 0.000 1.025 38 D HN 0.335 nan 8.370 nan 0.000 0.423 39 V N 0.732 120.750 119.914 0.174 0.000 2.583 39 V HA 0.742 4.862 4.120 0.000 0.000 0.287 39 V C -1.734 174.437 176.094 0.129 0.000 1.051 39 V CA -1.084 61.348 62.300 0.221 0.000 1.010 39 V CB 1.275 33.336 31.823 0.396 0.000 0.988 39 V HN 0.230 nan 8.190 nan 0.000 0.478 40 P HA 0.283 nan 4.420 nan 0.000 0.271 40 P C -0.085 177.235 177.300 0.032 0.000 1.218 40 P CA 0.025 63.154 63.100 0.049 0.000 0.780 40 P CB 0.771 32.488 31.700 0.029 0.000 0.901 41 A N 1.891 124.724 122.820 0.022 0.000 2.531 41 A HA 0.415 4.735 4.320 0.000 0.000 0.236 41 A C 1.478 179.061 177.584 -0.002 0.000 1.062 41 A CA 0.736 52.781 52.037 0.013 0.000 0.760 41 A CB -1.211 17.796 19.000 0.011 0.000 0.995 41 A HN 0.976 nan 8.150 nan 0.000 0.501 42 G N 1.428 110.223 108.800 -0.009 0.000 2.175 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 42 G C 0.450 175.320 174.900 -0.050 0.000 0.982 42 G CA 0.379 45.465 45.100 -0.023 0.000 0.641 42 G HN 1.228 nan 8.290 nan 0.000 0.527 43 T N 0.853 115.368 114.554 -0.065 0.000 2.867 43 T HA 0.367 4.717 4.350 0.000 0.000 0.297 43 T C 1.341 175.939 174.700 -0.171 0.000 0.989 43 T CA 0.835 62.842 62.100 -0.156 0.000 1.159 43 T CB 1.068 69.822 68.868 -0.191 0.000 0.928 43 T HN 0.397 nan 8.240 nan 0.000 0.538 44 K N 1.272 121.550 120.400 -0.204 0.000 2.412 44 K HA 0.204 4.524 4.320 0.000 0.000 0.202 44 K C 0.611 177.098 176.600 -0.188 0.000 1.102 44 K CA -0.091 56.105 56.287 -0.152 0.000 1.027 44 K CB 0.637 33.078 32.500 -0.100 0.000 0.931 44 K HN 0.699 nan 8.250 nan 0.000 0.557 45 S N -0.687 114.808 115.700 -0.341 0.000 2.636 45 S HA 0.568 5.038 4.470 0.000 0.000 0.266 45 S C -1.494 172.769 174.600 -0.561 0.000 1.147 45 S CA -1.050 56.976 58.200 -0.290 0.000 0.815 45 S CB 0.849 63.981 63.200 -0.114 0.000 1.119 45 S HN -0.025 nan 8.310 nan 0.000 0.470 46 F N -0.285 119.671 119.950 0.009 0.000 2.588 46 F HA 0.790 5.317 4.527 -0.000 0.000 0.314 46 F C -0.500 175.254 175.800 -0.077 0.000 1.069 46 F CA -0.907 57.059 58.000 -0.056 0.000 0.931 46 F CB 2.314 41.255 39.000 -0.099 0.000 1.260 46 F HN 0.543 nan 8.300 nan 0.000 0.465 47 V N 2.681 122.650 119.914 0.092 0.000 2.540 47 V HA 0.649 4.769 4.120 0.000 0.000 0.302 47 V C -0.963 175.105 176.094 -0.044 0.000 1.035 47 V CA -0.776 61.536 62.300 0.019 0.000 0.873 47 V CB 2.128 33.962 31.823 0.019 0.000 0.992 47 V HN 0.532 nan 8.190 nan 0.000 0.428 48 V N 4.062 123.883 119.914 -0.154 0.000 2.540 48 V HA 0.815 4.935 4.120 0.000 0.000 0.302 48 V C 0.045 176.011 176.094 -0.213 0.000 1.035 48 V CA -0.274 61.873 62.300 -0.254 0.000 0.873 48 V CB 2.315 33.890 31.823 -0.413 0.000 0.992 48 V HN 1.067 nan 8.190 nan 0.000 0.428 49 T N 0.487 115.025 114.554 -0.028 0.000 2.883 49 T HA 0.590 4.940 4.350 0.000 0.000 0.296 49 T C -0.965 173.904 174.700 0.283 0.000 1.117 49 T CA -0.760 61.433 62.100 0.156 0.000 1.006 49 T CB 1.745 70.840 68.868 0.378 0.000 1.191 49 T HN 0.780 nan 8.240 nan 0.000 0.508 50 C N 2.602 122.160 119.300 0.430 0.000 2.364 50 C HA 0.839 5.299 4.460 0.000 0.000 0.324 50 C C -1.576 173.647 174.990 0.388 0.000 1.234 50 C CA -0.509 58.620 59.018 0.184 0.000 1.417 50 C CB -0.637 27.224 27.740 0.200 0.000 2.101 50 C HN 0.911 nan 8.230 nan 0.000 0.466 51 Y N 4.176 124.483 120.300 0.012 0.000 2.477 51 Y HA 0.576 5.126 4.550 -0.000 0.000 0.347 51 Y C -0.852 174.968 175.900 -0.133 0.000 0.981 51 Y CA -0.427 57.614 58.100 -0.099 0.000 1.033 51 Y CB 1.425 39.611 38.460 -0.457 0.000 1.245 51 Y HN 0.721 nan 8.280 nan 0.000 0.455 52 D N 7.346 127.343 120.400 -0.672 0.000 2.461 52 D HA 0.351 4.991 4.640 0.000 0.000 0.240 52 D C -2.189 173.509 176.300 -1.002 0.000 1.094 52 D CA -2.626 50.950 54.000 -0.706 0.000 0.868 52 D CB 1.955 42.534 40.800 -0.369 0.000 1.062 52 D HN 0.351 nan 8.370 nan 0.000 0.530 53 P HA 0.013 nan 4.420 nan 0.000 0.233 53 P C 0.105 177.161 177.300 -0.406 0.000 1.167 53 P CA 0.458 63.234 63.100 -0.539 0.000 0.770 53 P CB 0.659 32.257 31.700 -0.170 0.000 0.837 54 D N -0.128 119.965 120.400 -0.512 0.000 2.349 54 D HA 0.135 4.775 4.640 0.000 0.000 0.214 54 D C 0.891 176.753 176.300 -0.730 0.000 1.063 54 D CA 0.034 53.669 54.000 -0.608 0.000 0.847 54 D CB 0.151 40.488 40.800 -0.771 0.000 0.933 54 D HN 0.104 nan 8.370 nan 0.000 0.513 55 A N 2.679 125.219 122.820 -0.467 0.000 2.511 55 A HA 0.230 4.550 4.320 0.000 0.000 0.242 55 A C -1.931 175.585 177.584 -0.112 0.000 1.069 55 A CA -0.766 51.173 52.037 -0.164 0.000 0.763 55 A CB 0.122 19.108 19.000 -0.024 0.000 1.001 55 A HN -0.093 nan 8.150 nan 0.000 0.498 56 P HA 0.117 nan 4.420 nan 0.000 0.231 56 P C 0.344 177.654 177.300 0.017 0.000 1.811 56 P CA 0.145 63.232 63.100 -0.022 0.000 1.051 56 P CB -0.127 31.575 31.700 0.002 0.000 1.951 57 T N -3.776 110.795 114.554 0.029 0.000 2.986 57 T HA 0.357 4.708 4.350 0.000 0.000 0.264 57 T C 1.332 176.055 174.700 0.038 0.000 0.964 57 T CA 0.643 62.781 62.100 0.064 0.000 0.895 57 T CB -0.041 68.909 68.868 0.137 0.000 1.163 57 T HN 0.273 nan 8.240 nan 0.000 0.517 58 G N 1.650 110.461 108.800 0.017 0.000 2.213 58 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 58 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 58 G C 0.706 175.619 174.900 0.022 0.000 0.991 58 G CA 0.492 45.600 45.100 0.014 0.000 0.629 58 G HN 1.635 nan 8.290 nan 0.000 0.517 59 S N -0.818 114.901 115.700 0.031 0.000 3.101 59 S HA 0.586 5.056 4.470 0.000 0.000 0.252 59 S C 1.575 176.214 174.600 0.065 0.000 0.920 59 S CA 1.014 59.249 58.200 0.059 0.000 1.158 59 S CB 0.585 63.827 63.200 0.071 0.000 1.125 59 S HN 2.483 nan 8.310 nan 0.000 0.608 60 G N 1.420 110.206 108.800 -0.022 0.000 2.569 60 G HA2 -0.207 3.753 3.960 0.000 0.000 0.259 60 G HA3 -0.207 3.753 3.960 0.000 0.000 0.259 60 G C -0.642 174.197 174.900 -0.101 0.000 1.263 60 G CA 0.041 45.012 45.100 -0.215 0.000 0.928 60 G HN 1.012 nan 8.290 nan 0.000 0.572 61 W N -0.110 120.816 121.300 -0.623 0.000 3.326 61 W HA 0.518 5.177 4.660 -0.000 0.000 0.333 61 W C -1.597 174.748 176.519 -0.290 0.000 1.108 61 W CA -1.650 55.469 57.345 -0.376 0.000 1.245 61 W CB 0.975 30.221 29.460 -0.358 0.000 1.331 61 W HN 0.596 nan 8.180 nan 0.000 0.464 62 W N 5.565 126.844 121.300 -0.034 0.000 2.335 62 W HA 0.245 4.906 4.660 0.002 0.000 0.306 62 W C 1.506 178.122 176.519 0.161 0.000 1.216 62 W CA -0.110 57.361 57.345 0.210 0.000 1.237 62 W CB 0.694 30.205 29.460 0.085 0.000 1.243 62 W HN 0.363 nan 8.180 nan 0.000 0.493 63 H N 1.194 120.632 119.070 0.613 0.000 2.582 63 H HA 0.027 4.583 4.556 -0.000 0.000 0.269 63 H C -0.626 175.043 175.328 0.569 0.000 0.962 63 H CA 0.686 57.109 56.048 0.625 0.000 1.230 63 H CB 0.757 30.767 29.762 0.412 0.000 1.445 63 H HN 0.376 nan 8.280 nan 0.000 0.528 64 W N 0.752 122.340 121.300 0.480 0.000 3.818 64 W HA 0.369 5.029 4.660 -0.000 0.000 0.283 64 W C -2.248 174.479 176.519 0.347 0.000 1.265 64 W CA -0.932 56.655 57.345 0.403 0.000 1.226 64 W CB 0.563 30.349 29.460 0.544 0.000 1.281 64 W HN -0.377 nan 8.180 nan 0.000 0.539 65 V N 5.860 125.903 119.914 0.215 0.000 2.612 65 V HA 0.584 4.704 4.120 0.000 0.000 0.301 65 V C -0.950 175.065 176.094 -0.131 0.000 1.059 65 V CA -0.972 61.302 62.300 -0.044 0.000 0.886 65 V CB 1.535 33.312 31.823 -0.076 0.000 1.007 65 V HN 0.290 nan 8.190 nan 0.000 0.426 66 V N 5.626 125.391 119.914 -0.248 0.000 2.487 66 V HA 0.762 4.882 4.120 0.000 0.000 0.298 66 V C -0.165 175.894 176.094 -0.059 0.000 1.028 66 V CA -0.576 61.651 62.300 -0.122 0.000 0.860 66 V CB 1.946 33.652 31.823 -0.195 0.000 0.991 66 V HN 0.787 nan 8.190 nan 0.000 0.427 67 V N 1.697 121.616 119.914 0.008 0.000 3.074 67 V HA 0.734 4.854 4.120 0.000 0.000 0.314 67 V C 0.139 176.261 176.094 0.047 0.000 1.117 67 V CA -0.922 61.382 62.300 0.006 0.000 1.014 67 V CB 1.993 33.804 31.823 -0.021 0.000 1.057 67 V HN 0.784 nan 8.190 nan 0.000 0.438 68 N N -0.272 118.449 118.700 0.035 0.000 2.747 68 N HA -0.159 4.581 4.740 0.000 0.000 0.249 68 N C -0.356 175.213 175.510 0.098 0.000 1.107 68 N CA 1.035 54.112 53.050 0.046 0.000 0.707 68 N CB -1.611 36.895 38.487 0.031 0.000 1.054 68 N HN 0.800 nan 8.380 nan 0.000 0.555 69 L N 1.481 122.793 121.223 0.149 0.000 2.455 69 L HA 0.197 4.537 4.340 0.000 0.000 0.272 69 L C -1.286 175.734 176.870 0.251 0.000 1.174 69 L CA -1.085 53.887 54.840 0.221 0.000 0.869 69 L CB 0.291 42.529 42.059 0.299 0.000 1.130 69 L HN -0.061 nan 8.230 nan 0.000 0.474 70 P HA -0.027 nan 4.420 nan 0.000 0.271 70 P C 0.113 177.572 177.300 0.265 0.000 1.233 70 P CA -0.241 62.961 63.100 0.171 0.000 0.789 70 P CB 0.772 32.546 31.700 0.123 0.000 0.951 71 A N 1.978 124.891 122.820 0.154 0.000 2.076 71 A HA -0.201 4.119 4.320 0.000 0.000 0.220 71 A C 1.369 179.153 177.584 0.334 0.000 1.160 71 A CA 2.054 54.193 52.037 0.171 0.000 0.653 71 A CB -1.282 17.746 19.000 0.045 0.000 0.801 71 A HN 0.658 nan 8.150 nan 0.000 0.455 72 D N -1.183 119.352 120.400 0.225 0.000 2.328 72 D HA 0.037 4.677 4.640 0.000 0.000 0.226 72 D C 0.051 176.404 176.300 0.089 0.000 1.066 72 D CA 0.328 54.416 54.000 0.146 0.000 0.861 72 D CB -0.953 39.890 40.800 0.071 0.000 0.912 72 D HN 0.149 nan 8.370 nan 0.000 0.521 73 T N 0.883 115.546 114.554 0.182 0.000 2.884 73 T HA 0.271 4.621 4.350 0.000 0.000 0.298 73 T C 0.999 175.376 174.700 -0.539 0.000 0.998 73 T CA -0.378 61.666 62.100 -0.094 0.000 1.124 73 T CB 1.476 70.399 68.868 0.091 0.000 0.931 73 T HN 0.023 nan 8.240 nan 0.000 0.531 74 R N 1.238 121.207 120.500 -0.885 0.000 2.538 74 R HA 0.407 4.747 4.340 0.000 0.000 0.372 74 R C -0.591 174.789 176.300 -1.534 0.000 0.950 74 R CA -0.031 55.234 56.100 -1.393 0.000 1.168 74 R CB 0.610 30.508 30.300 -0.670 0.000 1.542 74 R HN 0.456 nan 8.270 nan 0.000 0.536 75 V N 0.625 119.764 119.914 -1.290 0.000 3.225 75 V HA 0.485 4.605 4.120 0.000 0.000 0.293 75 V C -1.918 173.818 176.094 -0.595 0.000 1.405 75 V CA -0.807 60.972 62.300 -0.868 0.000 1.038 75 V CB 2.968 34.524 31.823 -0.445 0.000 1.123 75 V HN 0.028 nan 8.190 nan 0.000 0.447 76 L N 6.529 127.504 121.223 -0.414 0.000 2.415 76 L HA 0.521 4.861 4.340 0.000 0.000 0.268 76 L C -2.466 174.347 176.870 -0.096 0.000 0.984 76 L CA -1.581 53.072 54.840 -0.312 0.000 0.853 76 L CB 2.505 44.423 42.059 -0.235 0.000 1.215 76 L HN 0.503 nan 8.230 nan 0.000 0.419 77 P HA -0.066 nan 4.420 nan 0.000 0.269 77 P C -0.751 176.663 177.300 0.189 0.000 1.217 77 P CA -0.262 62.942 63.100 0.174 0.000 0.783 77 P CB 0.747 32.553 31.700 0.177 0.000 0.898 78 Q N 0.566 120.468 119.800 0.170 0.000 2.315 78 Q HA 0.225 4.565 4.340 0.000 0.000 0.289 78 Q C 1.026 177.077 176.000 0.084 0.000 1.044 78 Q CA 1.005 56.869 55.803 0.103 0.000 0.920 78 Q CB -0.548 28.244 28.738 0.089 0.000 1.214 78 Q HN 0.857 nan 8.270 nan 0.000 0.392 79 G N 3.577 112.389 108.800 0.021 0.000 2.157 79 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 79 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 79 G C 0.137 175.091 174.900 0.091 0.000 0.979 79 G CA 0.255 45.361 45.100 0.009 0.000 0.650 79 G HN 0.779 nan 8.290 nan 0.000 0.529 80 F N 1.723 121.705 119.950 0.052 0.000 2.161 80 F HA 0.141 4.668 4.527 0.000 0.000 0.300 80 F C 2.194 178.126 175.800 0.219 0.000 1.089 80 F CA 2.510 60.609 58.000 0.165 0.000 1.282 80 F CB -0.089 39.079 39.000 0.280 0.000 1.010 80 F HN 0.193 nan 8.300 nan 0.000 0.485 81 G N -1.548 107.432 108.800 0.299 0.000 3.448 81 G HA2 0.137 4.097 3.960 0.000 0.000 0.261 81 G HA3 0.137 4.097 3.960 0.000 0.000 0.261 81 G C 0.593 175.486 174.900 -0.011 0.000 1.173 81 G CA 0.381 45.597 45.100 0.194 0.000 0.835 81 G HN 0.295 nan 8.290 nan 0.000 0.534 82 S N -0.458 115.227 115.700 -0.025 0.000 2.846 82 S HA 0.397 4.867 4.470 0.000 0.000 0.249 82 S C 1.477 176.067 174.600 -0.017 0.000 1.028 82 S CA 0.211 58.400 58.200 -0.017 0.000 1.043 82 S CB 0.760 63.940 63.200 -0.034 0.000 0.990 82 S HN 1.052 nan 8.310 nan 0.000 0.564 83 G N 1.741 110.523 108.800 -0.030 0.000 2.143 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 83 G C 0.637 175.515 174.900 -0.036 0.000 0.991 83 G CA 0.454 45.532 45.100 -0.037 0.000 0.689 83 G HN 0.502 nan 8.290 nan 0.000 0.522 84 L N -0.593 120.611 121.223 -0.032 0.000 2.179 84 L HA 0.211 4.551 4.340 0.000 0.000 0.208 84 L C 1.594 178.454 176.870 -0.017 0.000 1.096 84 L CA 1.491 56.323 54.840 -0.014 0.000 0.779 84 L CB -0.389 41.675 42.059 0.007 0.000 0.922 84 L HN 0.480 nan 8.230 nan 0.000 0.443 85 V N -3.768 116.117 119.914 -0.049 0.000 2.864 85 V HA 0.837 4.957 4.120 0.000 0.000 0.314 85 V C 0.121 176.150 176.094 -0.108 0.000 1.073 85 V CA -1.092 61.176 62.300 -0.053 0.000 0.956 85 V CB 1.472 33.292 31.823 -0.005 0.000 1.023 85 V HN 0.007 nan 8.190 nan 0.000 0.435 89 D N 0.289 120.736 120.400 0.077 0.000 2.533 89 D HA 0.362 5.002 4.640 0.000 0.000 0.236 89 D C 1.470 177.811 176.300 0.068 0.000 1.137 89 D CA 2.341 56.378 54.000 0.062 0.000 0.867 89 D CB 0.096 40.925 40.800 0.048 0.000 1.170 89 D HN 0.824 nan 8.370 nan 0.000 0.474 90 G N 1.028 109.863 108.800 0.059 0.000 2.234 90 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 90 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 90 G C 0.456 175.399 174.900 0.072 0.000 0.987 90 G CA 0.200 45.333 45.100 0.055 0.000 0.625 90 G HN 0.530 nan 8.290 nan 0.000 0.532 91 V N 1.215 121.191 119.914 0.103 0.000 2.686 91 V HA 0.664 4.784 4.120 0.000 0.000 0.295 91 V C 0.323 176.486 176.094 0.116 0.000 1.055 91 V CA -0.180 62.204 62.300 0.140 0.000 1.050 91 V CB 1.623 33.586 31.823 0.232 0.000 0.984 91 V HN 0.379 nan 8.190 nan 0.000 0.482 92 L N 4.244 125.533 121.223 0.111 0.000 2.436 92 L HA 0.470 4.810 4.340 0.000 0.000 0.268 92 L C -0.385 176.549 176.870 0.105 0.000 0.974 92 L CA -0.065 54.827 54.840 0.087 0.000 0.826 92 L CB 2.169 44.259 42.059 0.051 0.000 1.291 92 L HN 0.670 nan 8.230 nan 0.000 0.406 93 Q N 2.471 122.343 119.800 0.120 0.000 2.303 93 Q HA 0.529 4.869 4.340 0.000 0.000 0.257 93 Q C -0.209 175.855 176.000 0.108 0.000 0.941 93 Q CA -0.505 55.391 55.803 0.155 0.000 0.931 93 Q CB 1.564 30.448 28.738 0.244 0.000 1.215 93 Q HN 0.762 nan 8.270 nan 0.000 0.437 94 T N -0.648 113.950 114.554 0.075 0.000 2.880 94 T HA 0.404 4.755 4.350 0.000 0.000 0.279 94 T C 0.199 174.929 174.700 0.051 0.000 0.990 94 T CA -0.986 61.134 62.100 0.033 0.000 0.938 94 T CB 1.083 69.935 68.868 -0.028 0.000 1.206 94 T HN 0.472 nan 8.240 nan 0.000 0.573 95 R N 0.915 121.421 120.500 0.009 0.000 2.491 95 R HA 0.373 4.713 4.340 0.000 0.000 0.283 95 R C 0.455 176.767 176.300 0.020 0.000 1.072 95 R CA -0.164 55.949 56.100 0.022 0.000 1.048 95 R CB 0.238 30.532 30.300 -0.010 0.000 0.983 95 R HN 0.965 nan 8.270 nan 0.000 0.450 96 T N -0.815 113.793 114.554 0.089 0.000 2.922 96 T HA 0.181 4.531 4.350 0.000 0.000 0.281 96 T C 0.610 175.282 174.700 -0.047 0.000 1.005 96 T CA -0.896 61.276 62.100 0.121 0.000 0.982 96 T CB 1.143 70.199 68.868 0.314 0.000 1.158 96 T HN 0.452 nan 8.240 nan 0.000 0.566 97 D N -0.520 119.687 120.400 -0.321 0.000 2.371 97 D HA 0.065 4.705 4.640 0.000 0.000 0.221 97 D C 1.054 176.939 176.300 -0.692 0.000 0.986 97 D CA 0.575 54.045 54.000 -0.883 0.000 0.899 97 D CB -0.226 39.374 40.800 -2.001 0.000 0.902 97 D HN 0.524 nan 8.370 nan 0.000 0.530 98 F N 0.248 120.098 119.950 -0.167 0.000 2.802 98 F HA 0.148 4.675 4.527 0.000 0.000 0.300 98 F C 1.929 177.745 175.800 0.026 0.000 1.168 98 F CA 0.427 58.468 58.000 0.068 0.000 1.433 98 F CB -0.026 39.029 39.000 0.092 0.000 1.115 98 F HN -0.029 nan 8.300 nan 0.000 0.582 99 G N 1.186 110.051 108.800 0.108 0.000 2.160 99 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 99 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 99 G C 0.095 175.054 174.900 0.098 0.000 1.022 99 G CA 0.514 45.657 45.100 0.071 0.000 0.741 99 G HN 0.539 nan 8.290 nan 0.000 0.508 100 K N -2.107 118.368 120.400 0.125 0.000 2.499 100 K HA 0.796 5.116 4.320 0.000 0.000 0.284 100 K C -0.204 176.470 176.600 0.124 0.000 1.039 100 K CA -0.464 55.889 56.287 0.111 0.000 0.873 100 K CB 0.648 33.217 32.500 0.116 0.000 1.545 100 K HN 0.561 nan 8.250 nan 0.000 0.402 101 T N -2.396 112.228 114.554 0.118 0.000 2.952 101 T HA 0.769 5.119 4.350 0.000 0.000 0.286 101 T C 0.529 175.341 174.700 0.187 0.000 1.024 101 T CA -0.010 62.183 62.100 0.154 0.000 1.029 101 T CB 1.183 70.126 68.868 0.125 0.000 1.094 101 T HN 1.389 nan 8.240 nan 0.000 0.515 102 G N 0.012 108.995 108.800 0.304 0.000 2.661 102 G HA2 0.001 3.961 3.960 0.000 0.000 0.685 102 G HA3 0.001 3.961 3.960 0.000 0.000 0.685 102 G C -1.112 173.961 174.900 0.288 0.000 1.298 102 G CA -0.599 44.695 45.100 0.325 0.000 0.855 102 G HN 1.248 nan 8.290 nan 0.000 0.560 103 Y N 1.733 121.918 120.300 -0.192 0.000 2.335 103 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 103 Y C -0.009 175.770 175.900 -0.200 0.000 1.094 103 Y CA 0.061 57.911 58.100 -0.416 0.000 1.253 103 Y CB 1.000 38.835 38.460 -1.041 0.000 1.203 103 Y HN 0.493 nan 8.280 nan 0.000 0.508 104 D N 4.532 124.457 120.400 -0.791 0.000 2.757 104 D HA 0.281 4.921 4.640 0.000 0.000 0.249 104 D C -0.018 175.787 176.300 -0.825 0.000 1.168 104 D CA -0.335 53.152 54.000 -0.855 0.000 0.870 104 D CB 1.935 41.816 40.800 -1.530 0.000 1.411 104 D HN 0.877 nan 8.370 nan 0.000 0.525 105 G N 0.549 109.042 108.800 -0.511 0.000 2.553 105 G HA2 0.462 4.422 3.960 0.000 0.000 0.278 105 G HA3 0.462 4.422 3.960 0.000 0.000 0.278 105 G C 0.016 174.797 174.900 -0.198 0.000 1.349 105 G CA -0.396 44.512 45.100 -0.319 0.000 1.037 105 G HN 0.521 nan 8.290 nan 0.000 0.508 106 A N -1.448 121.042 122.820 -0.550 0.000 2.498 106 A HA 0.551 4.872 4.320 0.000 0.000 0.239 106 A C 0.620 177.909 177.584 -0.491 0.000 1.068 106 A CA 0.704 52.279 52.037 -0.771 0.000 0.766 106 A CB 0.284 18.404 19.000 -1.466 0.000 1.003 106 A HN 2.077 nan 8.150 nan 0.000 0.497 107 A N 3.528 126.158 122.820 -0.317 0.000 3.411 107 A HA 0.546 4.866 4.320 0.000 0.000 0.238 107 A C -2.566 174.937 177.584 -0.136 0.000 1.140 107 A CA -0.760 51.006 52.037 -0.452 0.000 0.980 107 A CB 0.064 19.027 19.000 -0.061 0.000 1.371 107 A HN 0.658 nan 8.150 nan 0.000 0.700 108 P HA 0.434 nan 4.420 nan 0.000 0.272 108 P C -2.816 174.482 177.300 -0.004 0.000 1.240 108 P CA -0.943 62.022 63.100 -0.224 0.000 0.791 108 P CB 0.018 31.416 31.700 -0.504 0.000 0.978 109 P HA 0.155 nan 4.420 nan 0.000 0.274 109 P C -0.220 177.094 177.300 0.022 0.000 1.246 109 P CA -0.064 63.048 63.100 0.019 0.000 0.795 109 P CB -0.133 31.582 31.700 0.026 0.000 1.006 110 K N 0.817 121.229 120.400 0.021 0.000 2.491 110 K HA 0.319 4.639 4.320 0.000 0.000 0.279 110 K C 1.285 177.886 176.600 0.001 0.000 1.026 110 K CA 0.424 56.712 56.287 0.001 0.000 1.070 110 K CB -1.795 30.700 32.500 -0.007 0.000 0.887 110 K HN 0.977 nan 8.250 nan 0.000 0.481 111 G N 1.252 110.046 108.800 -0.011 0.000 2.168 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 111 G C 0.030 174.932 174.900 0.003 0.000 0.997 111 G CA 0.617 45.712 45.100 -0.010 0.000 0.708 111 G HN 0.853 nan 8.290 nan 0.000 0.520 112 E N -0.149 120.052 120.200 0.002 0.000 2.212 112 E HA 0.591 4.941 4.350 0.000 0.000 0.270 112 E C -0.631 175.983 176.600 0.024 0.000 0.956 112 E CA -0.516 55.914 56.400 0.049 0.000 0.825 112 E CB 1.513 31.285 29.700 0.120 0.000 1.167 112 E HN 0.093 nan 8.360 nan 0.000 0.400 113 T N 2.010 116.640 114.554 0.126 0.000 2.815 113 T HA 0.334 4.684 4.350 0.000 0.000 0.289 113 T C -0.766 174.097 174.700 0.271 0.000 1.000 113 T CA -0.579 61.592 62.100 0.119 0.000 0.958 113 T CB 0.479 69.385 68.868 0.063 0.000 0.944 113 T HN 0.337 nan 8.240 nan 0.000 0.442 114 H N 1.324 120.417 119.070 0.037 0.000 2.710 114 H HA 0.522 5.078 4.556 0.000 0.000 0.361 114 H C -0.023 175.200 175.328 -0.175 0.000 1.175 114 H CA -1.279 54.693 56.048 -0.127 0.000 1.206 114 H CB 1.984 31.585 29.762 -0.269 0.000 1.750 114 H HN 0.233 nan 8.280 nan 0.000 0.553 115 R N 1.362 121.735 120.500 -0.212 0.000 2.297 115 R HA 0.214 4.554 4.340 0.000 0.000 0.308 115 R C -1.274 174.724 176.300 -0.503 0.000 1.029 115 R CA -0.386 55.606 56.100 -0.181 0.000 0.929 115 R CB 0.728 30.953 30.300 -0.124 0.000 1.046 115 R HN 0.470 nan 8.270 nan 0.000 0.461 116 Y N 3.336 123.651 120.300 0.025 0.000 2.464 116 Y HA 0.356 4.907 4.550 0.001 0.000 0.326 116 Y C 0.002 175.866 175.900 -0.060 0.000 0.969 116 Y CA -0.589 57.461 58.100 -0.084 0.000 1.270 116 Y CB 0.892 39.311 38.460 -0.068 0.000 1.103 116 Y HN 0.340 nan 8.280 nan 0.000 0.491 117 I N 4.520 125.058 120.570 -0.054 0.000 2.312 117 I HA 0.262 4.433 4.170 0.000 0.000 0.290 117 I C -0.871 175.219 176.117 -0.045 0.000 1.008 117 I CA -0.473 60.850 61.300 0.038 0.000 1.226 117 I CB 0.617 38.656 38.000 0.064 0.000 1.371 117 I HN 0.365 nan 8.210 nan 0.000 0.468 118 F N 4.212 124.263 119.950 0.168 0.000 2.405 118 F HA 0.449 4.976 4.527 0.000 0.000 0.355 118 F C 0.566 176.397 175.800 0.051 0.000 1.121 118 F CA -0.268 57.829 58.000 0.162 0.000 1.112 118 F CB 1.597 40.693 39.000 0.160 0.000 1.126 118 F HN 0.302 nan 8.300 nan 0.000 0.481 119 T N 3.057 117.686 114.554 0.124 0.000 2.900 119 T HA 0.526 4.876 4.350 0.000 0.000 0.295 119 T C -1.263 173.281 174.700 -0.259 0.000 1.044 119 T CA -0.688 61.355 62.100 -0.096 0.000 0.995 119 T CB 2.197 70.961 68.868 -0.173 0.000 1.072 119 T HN 0.379 nan 8.240 nan 0.000 0.473 120 V N 3.837 123.506 119.914 -0.408 0.000 2.495 120 V HA 0.527 4.647 4.120 0.000 0.000 0.298 120 V C -1.256 174.534 176.094 -0.505 0.000 1.031 120 V CA -0.531 61.438 62.300 -0.553 0.000 0.871 120 V CB 1.247 32.509 31.823 -0.935 0.000 0.988 120 V HN 0.902 nan 8.190 nan 0.000 0.432 121 H N 5.218 124.185 119.070 -0.171 0.000 2.505 121 H HA 0.610 5.165 4.556 -0.000 0.000 0.338 121 H C -0.035 175.274 175.328 -0.032 0.000 1.057 121 H CA -0.120 55.878 56.048 -0.083 0.000 1.202 121 H CB 2.024 31.742 29.762 -0.072 0.000 1.466 121 H HN 0.838 nan 8.280 nan 0.000 0.499 122 A N 5.482 128.343 122.820 0.068 0.000 2.269 122 A HA 0.461 4.781 4.320 0.000 0.000 0.302 122 A C 0.048 177.541 177.584 -0.152 0.000 1.266 122 A CA -0.525 51.429 52.037 -0.138 0.000 0.894 122 A CB 0.066 19.040 19.000 -0.044 0.000 1.147 122 A HN 0.582 nan 8.150 nan 0.000 0.537 123 L N 1.627 122.709 121.223 -0.234 0.000 2.358 123 L HA 0.398 4.738 4.340 0.000 0.000 0.268 123 L C 0.561 177.353 176.870 -0.130 0.000 1.032 123 L CA -0.828 53.936 54.840 -0.126 0.000 0.805 123 L CB 1.455 43.454 42.059 -0.101 0.000 1.253 123 L HN 0.852 nan 8.230 nan 0.000 0.452 124 D N 0.485 120.863 120.400 -0.037 0.000 2.342 124 D HA 0.148 4.788 4.640 0.000 0.000 0.221 124 D C -0.037 176.238 176.300 -0.041 0.000 1.101 124 D CA 0.002 53.987 54.000 -0.026 0.000 0.837 124 D CB -0.121 40.696 40.800 0.029 0.000 0.938 124 D HN 0.406 nan 8.370 nan 0.000 0.508 125 I N -3.916 116.587 120.570 -0.113 0.000 2.689 125 I HA 0.442 4.612 4.170 0.000 0.000 0.299 125 I C 0.974 177.002 176.117 -0.148 0.000 1.059 125 I CA -1.182 60.019 61.300 -0.165 0.000 1.055 125 I CB 2.576 40.363 38.000 -0.354 0.000 1.243 125 I HN -0.265 nan 8.210 nan 0.000 0.425 126 E N 3.737 123.870 120.200 -0.111 0.000 2.106 126 E HA 0.052 4.402 4.350 0.000 0.000 0.192 126 E C 0.163 176.718 176.600 -0.075 0.000 0.984 126 E CA 0.884 57.235 56.400 -0.081 0.000 0.806 126 E CB 0.504 30.173 29.700 -0.051 0.000 0.750 126 E HN 0.564 nan 8.360 nan 0.000 0.458 127 R N 0.761 121.205 120.500 -0.092 0.000 2.564 127 R HA 0.345 4.685 4.340 0.000 0.000 0.284 127 R C -0.683 175.552 176.300 -0.108 0.000 1.031 127 R CA -0.666 55.389 56.100 -0.075 0.000 0.904 127 R CB 1.815 32.087 30.300 -0.047 0.000 1.199 127 R HN 0.161 nan 8.270 nan 0.000 0.443 128 I N -1.141 119.375 120.570 -0.091 0.000 2.396 128 I HA 0.309 4.479 4.170 0.000 0.000 0.292 128 I C 0.051 176.137 176.117 -0.051 0.000 0.999 128 I CA -0.422 60.824 61.300 -0.090 0.000 1.310 128 I CB 1.195 39.154 38.000 -0.067 0.000 1.404 128 I HN 0.420 nan 8.210 nan 0.000 0.496 129 D N 6.709 127.085 120.400 -0.040 0.000 2.558 129 D HA 0.353 4.994 4.640 0.000 0.000 0.221 129 D C -0.393 175.895 176.300 -0.019 0.000 1.143 129 D CA -0.194 53.791 54.000 -0.026 0.000 1.010 129 D CB 0.212 40.997 40.800 -0.024 0.000 1.068 129 D HN 0.562 nan 8.370 nan 0.000 0.511 130 V N 0.165 120.066 119.914 -0.021 0.000 3.102 130 V HA 0.760 4.880 4.120 0.000 0.000 0.312 130 V C -0.375 175.709 176.094 -0.017 0.000 1.135 130 V CA -1.082 61.205 62.300 -0.022 0.000 1.022 130 V CB 2.008 33.813 31.823 -0.030 0.000 1.056 130 V HN 0.299 nan 8.190 nan 0.000 0.436 131 D N -0.102 120.288 120.400 -0.017 0.000 2.592 131 D HA 0.304 4.944 4.640 0.000 0.000 0.259 131 D C 0.804 177.100 176.300 -0.006 0.000 1.144 131 D CA -0.087 53.908 54.000 -0.008 0.000 1.080 131 D CB 0.843 41.639 40.800 -0.007 0.000 1.225 131 D HN 0.825 nan 8.370 nan 0.000 0.619 132 E N -1.171 119.032 120.200 0.005 0.000 2.409 132 E HA -0.034 4.316 4.350 0.000 0.000 0.198 132 E C 1.390 177.993 176.600 0.005 0.000 1.024 132 E CA 0.742 57.149 56.400 0.013 0.000 0.861 132 E CB -0.562 29.154 29.700 0.026 0.000 0.788 132 E HN 0.526 nan 8.360 nan 0.000 0.521 133 G N 0.955 109.751 108.800 -0.006 0.000 2.985 133 G HA2 0.234 4.194 3.960 0.000 0.000 0.209 133 G HA3 0.234 4.194 3.960 0.000 0.000 0.209 133 G C 0.566 175.446 174.900 -0.033 0.000 1.165 133 G CA 0.062 45.154 45.100 -0.014 0.000 0.776 133 G HN 0.404 nan 8.290 nan 0.000 0.541 134 A N 1.073 123.867 122.820 -0.043 0.000 2.511 134 A HA 0.520 4.840 4.320 0.000 0.000 0.242 134 A C 1.087 178.610 177.584 -0.101 0.000 1.069 134 A CA 0.307 52.303 52.037 -0.069 0.000 0.763 134 A CB 0.181 19.139 19.000 -0.071 0.000 1.001 134 A HN 0.752 nan 8.150 nan 0.000 0.498 135 S N 2.020 117.647 115.700 -0.123 0.000 2.624 135 S HA 0.438 4.908 4.470 0.000 0.000 0.263 135 S C 1.391 175.796 174.600 -0.325 0.000 1.287 135 S CA -0.119 57.978 58.200 -0.172 0.000 0.990 135 S CB 0.968 64.090 63.200 -0.130 0.000 0.950 135 S HN 1.288 nan 8.310 nan 0.000 0.561 136 G N 0.338 108.802 108.800 -0.560 0.000 2.432 136 G HA2 0.237 4.197 3.960 0.000 0.000 0.219 136 G HA3 0.237 4.197 3.960 0.000 0.000 0.219 136 G C 0.726 175.031 174.900 -0.990 0.000 1.135 136 G CA 0.500 44.813 45.100 -1.312 0.000 0.767 136 G HN 1.180 nan 8.290 nan 0.000 0.550 140 G N -0.144 108.537 108.800 -0.198 0.000 2.442 140 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 140 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 140 G C 1.330 176.243 174.900 0.021 0.000 1.141 140 G CA 1.548 46.577 45.100 -0.118 0.000 0.763 140 G HN 0.475 nan 8.290 nan 0.000 0.554 141 F N 1.870 121.800 119.950 -0.034 0.000 2.134 141 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 141 F C 2.502 178.428 175.800 0.209 0.000 1.097 141 F CA 1.658 59.708 58.000 0.085 0.000 1.264 141 F CB -0.091 38.952 39.000 0.072 0.000 1.001 141 F HN 0.071 nan 8.300 nan 0.000 0.479 142 N N 0.217 119.085 118.700 0.281 0.000 2.142 142 N HA -0.153 4.587 4.740 0.000 0.000 0.186 142 N C 2.041 177.650 175.510 0.165 0.000 1.023 142 N CA 1.670 54.873 53.050 0.255 0.000 0.852 142 N CB -0.489 38.100 38.487 0.169 0.000 0.998 142 N HN 0.217 nan 8.380 nan 0.000 0.424 143 V N 1.133 121.043 119.914 -0.007 0.000 2.332 143 V HA -0.245 3.876 4.120 0.000 0.000 0.248 143 V C 2.263 178.248 176.094 -0.181 0.000 1.055 143 V CA 1.814 64.025 62.300 -0.149 0.000 1.038 143 V CB -0.767 30.820 31.823 -0.392 0.000 0.651 143 V HN 0.387 nan 8.190 nan 0.000 0.450 144 H N -0.459 118.422 119.070 -0.316 0.000 2.387 144 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 144 H C 1.780 176.708 175.328 -0.667 0.000 1.099 144 H CA 2.142 57.888 56.048 -0.505 0.000 1.315 144 H CB -0.210 29.149 29.762 -0.671 0.000 1.380 144 H HN 0.458 nan 8.280 nan 0.000 0.513 145 F N -1.602 118.137 119.950 -0.351 0.000 2.743 145 F HA 0.060 4.587 4.527 0.001 0.000 0.297 145 F C 1.542 176.924 175.800 -0.697 0.000 1.131 145 F CA 0.468 58.148 58.000 -0.534 0.000 1.426 145 F CB 0.407 39.083 39.000 -0.540 0.000 1.116 145 F HN 0.356 nan 8.300 nan 0.000 0.583 146 H N -2.240 116.783 119.070 -0.078 0.000 3.058 146 H HA 0.222 4.778 4.556 0.000 0.000 0.266 146 H C 0.561 175.819 175.328 -0.117 0.000 1.135 146 H CA 0.022 56.023 56.048 -0.077 0.000 1.174 146 H CB 0.478 30.209 29.762 -0.052 0.000 1.581 146 H HN -0.062 nan 8.280 nan 0.000 0.553 147 S N 1.163 116.808 115.700 -0.092 0.000 2.505 147 S HA 0.154 4.624 4.470 0.000 0.000 0.276 147 S C 1.353 175.912 174.600 -0.068 0.000 1.274 147 S CA -0.435 57.720 58.200 -0.075 0.000 1.053 147 S CB 0.380 63.522 63.200 -0.097 0.000 0.919 147 S HN 0.288 nan 8.310 nan 0.000 0.490 148 L N 3.946 125.145 121.223 -0.040 0.000 2.298 148 L HA 0.450 4.791 4.340 0.000 0.000 0.209 148 L C 0.891 177.750 176.870 -0.019 0.000 1.084 148 L CA 0.359 55.177 54.840 -0.036 0.000 0.816 148 L CB -0.154 41.884 42.059 -0.034 0.000 0.967 148 L HN 0.744 nan 8.230 nan 0.000 0.460 149 A N -0.905 121.917 122.820 0.003 0.000 2.586 149 A HA 0.645 4.965 4.320 0.000 0.000 0.291 149 A C -1.054 176.545 177.584 0.026 0.000 1.062 149 A CA -0.055 51.989 52.037 0.013 0.000 0.666 149 A CB 1.309 20.320 19.000 0.018 0.000 1.281 149 A HN -0.012 nan 8.150 nan 0.000 0.421 150 S N -0.430 115.267 115.700 -0.006 0.000 2.579 150 S HA 0.979 5.449 4.470 0.000 0.000 0.272 150 S C -0.621 173.919 174.600 -0.101 0.000 1.141 150 S CA -0.019 58.124 58.200 -0.096 0.000 0.843 150 S CB 1.645 64.787 63.200 -0.097 0.000 1.122 150 S HN 2.579 nan 8.310 nan 0.000 0.468 151 A N 0.983 123.708 122.820 -0.158 0.000 2.549 151 A HA 0.931 5.251 4.320 0.000 0.000 0.297 151 A C -0.385 177.144 177.584 -0.091 0.000 1.061 151 A CA -0.287 51.699 52.037 -0.085 0.000 0.690 151 A CB 1.427 20.398 19.000 -0.049 0.000 1.287 151 A HN 2.138 nan 8.150 nan 0.000 0.402 152 S N 0.457 116.143 115.700 -0.023 0.000 2.618 152 S HA 0.869 5.339 4.470 0.000 0.000 0.277 152 S C -1.039 173.603 174.600 0.071 0.000 1.138 152 S CA -0.623 57.590 58.200 0.022 0.000 0.844 152 S CB 1.224 64.438 63.200 0.024 0.000 1.127 152 S HN 0.756 nan 8.310 nan 0.000 0.474 153 I N 1.307 121.959 120.570 0.137 0.000 2.498 153 I HA 0.434 4.604 4.170 0.000 0.000 0.290 153 I C -0.755 175.507 176.117 0.242 0.000 1.032 153 I CA -0.415 60.979 61.300 0.157 0.000 1.073 153 I CB 2.564 40.642 38.000 0.131 0.000 1.251 153 I HN 0.676 nan 8.210 nan 0.000 0.426 154 T N 5.206 119.874 114.554 0.191 0.000 2.779 154 T HA 0.729 5.079 4.350 0.000 0.000 0.280 154 T C -0.099 174.737 174.700 0.227 0.000 0.987 154 T CA -0.450 61.775 62.100 0.208 0.000 0.966 154 T CB 1.680 70.624 68.868 0.127 0.000 0.933 154 T HN 0.666 nan 8.240 nan 0.000 0.442 158 S N 3.253 118.520 115.700 -0.721 0.000 2.627 158 S HA 1.003 5.473 4.470 0.000 0.000 0.283 158 S C -0.987 173.285 174.600 -0.546 0.000 1.127 158 S CA -0.416 57.519 58.200 -0.442 0.000 0.863 158 S CB 2.972 66.056 63.200 -0.193 0.000 1.121 158 S HN 0.870 nan 8.310 nan 0.000 0.479 159 E N 0.000 120.072 120.200 -0.213 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 159 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440