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 3jvi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKLLFVCLG NICRSPAAEA VMKKVIQNHH LTEKYICDSA GTCSYHEGQQ DATA SEQUENCE ADSRMRKVGK SRGYQVDSIS RPVVSSDFKN FDYIFAMDND NYYELLDRCP DATA SEQUENCE EQYKQKIFKM VDFCTTIKTT EVPDPYXXGE KGFHRVIDIL EDACENLIIK DATA SEQUENCE LEEGKLIN 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 0.000 174.522 174.600 -0.131 0.000 1.055 0 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 0 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 1 M N 2.326 121.808 119.600 -0.198 0.000 2.146 1 M HA 0.356 4.818 4.480 -0.030 0.000 0.352 1 M C -0.305 176.050 176.300 0.091 0.000 1.343 1 M CA 0.315 55.573 55.300 -0.070 0.000 1.115 1 M CB 0.312 32.843 32.600 -0.116 0.000 1.657 1 M HN 0.688 nan 8.290 nan 0.000 0.471 2 K N 4.584 125.047 120.400 0.105 0.000 2.265 2 K HA 0.681 4.983 4.320 -0.030 0.000 0.267 2 K C -0.986 175.862 176.600 0.413 0.000 0.994 2 K CA -0.366 56.029 56.287 0.179 0.000 0.860 2 K CB 1.555 33.974 32.500 -0.134 0.000 1.099 2 K HN 0.587 nan 8.250 nan 0.000 0.448 3 L N 4.311 125.803 121.223 0.448 0.000 2.333 3 L HA 0.483 4.804 4.340 -0.030 0.000 0.280 3 L C -0.994 175.875 176.870 -0.002 0.000 1.004 3 L CA -1.166 53.838 54.840 0.273 0.000 0.820 3 L CB 1.131 43.325 42.059 0.226 0.000 1.247 3 L HN 0.383 nan 8.230 nan 0.000 0.416 4 L N 3.479 124.470 121.223 -0.387 0.000 2.313 4 L HA 0.604 4.926 4.340 -0.030 0.000 0.283 4 L C -1.176 175.374 176.870 -0.534 0.000 1.013 4 L CA 0.125 54.568 54.840 -0.661 0.000 0.816 4 L CB 1.228 42.578 42.059 -1.182 0.000 1.236 4 L HN 0.211 nan 8.230 nan 0.000 0.419 5 F N 4.757 124.686 119.950 -0.035 0.000 2.427 5 F HA 0.667 5.177 4.527 -0.028 0.000 0.346 5 F C -0.114 175.678 175.800 -0.012 0.000 1.120 5 F CA -0.708 57.319 58.000 0.045 0.000 1.033 5 F CB 1.822 40.829 39.000 0.012 0.000 1.126 5 F HN 0.106 nan 8.300 nan 0.000 0.462 6 V N 3.067 123.072 119.914 0.151 0.000 2.656 6 V HA 0.606 4.708 4.120 -0.030 0.000 0.307 6 V C -0.179 175.970 176.094 0.092 0.000 1.051 6 V CA -0.817 61.524 62.300 0.068 0.000 0.893 6 V CB 1.572 33.403 31.823 0.012 0.000 0.999 6 V HN 1.106 nan 8.190 nan 0.000 0.426 7 C N 3.694 123.033 119.300 0.063 0.000 3.387 7 C HA 0.709 5.151 4.460 -0.030 0.000 0.361 7 C C 1.133 176.154 174.990 0.051 0.000 3.137 7 C CA -0.359 58.695 59.018 0.060 0.000 1.405 7 C CB 0.812 28.578 27.740 0.044 0.000 3.576 7 C HN 0.736 nan 8.230 nan 0.000 0.496 8 L N 1.859 123.110 121.223 0.047 0.000 2.022 8 L HA 0.367 4.689 4.340 -0.030 0.000 0.204 8 L C 2.227 179.127 176.870 0.050 0.000 1.076 8 L CA 2.841 57.712 54.840 0.053 0.000 0.749 8 L CB -1.116 40.977 42.059 0.057 0.000 0.903 8 L HN 0.964 nan 8.230 nan 0.000 0.439 9 G N -1.748 107.059 108.800 0.011 0.000 2.838 9 G HA2 -0.106 3.836 3.960 -0.030 0.000 0.210 9 G HA3 -0.106 3.836 3.960 -0.030 0.000 0.210 9 G C 0.454 175.328 174.900 -0.043 0.000 1.153 9 G CA 0.481 45.565 45.100 -0.028 0.000 0.778 9 G HN 0.583 nan 8.290 nan 0.000 0.539 10 N N -0.278 118.407 118.700 -0.024 0.000 2.725 10 N HA -0.201 4.521 4.740 -0.030 0.000 0.251 10 N C 0.904 176.396 175.510 -0.030 0.000 1.031 10 N CA 1.103 54.147 53.050 -0.010 0.000 0.720 10 N CB -1.329 37.166 38.487 0.013 0.000 0.930 10 N HN 0.658 nan 8.380 nan 0.000 0.543 11 I N -6.471 114.060 120.570 -0.065 0.000 4.607 11 I HA 0.327 4.479 4.170 -0.030 0.000 0.324 11 I C 1.531 177.640 176.117 -0.013 0.000 1.279 11 I CA -0.280 60.985 61.300 -0.058 0.000 1.286 11 I CB 0.172 38.083 38.000 -0.148 0.000 1.265 11 I HN 0.230 nan 8.210 nan 0.000 0.446 12 C N 1.469 120.762 119.300 -0.012 0.000 3.120 12 C HA 0.340 4.782 4.460 -0.030 0.000 0.222 12 C C 2.751 177.729 174.990 -0.020 0.000 2.428 12 C CA 0.263 59.290 59.018 0.014 0.000 1.422 12 C CB -0.059 27.707 27.740 0.044 0.000 1.236 12 C HN 0.330 nan 8.230 nan 0.000 0.746 13 R N 1.717 122.195 120.500 -0.037 0.000 2.070 13 R HA -0.103 4.219 4.340 -0.030 0.000 0.233 13 R C 2.338 178.609 176.300 -0.047 0.000 1.137 13 R CA 2.109 58.176 56.100 -0.054 0.000 0.945 13 R CB -0.546 29.728 30.300 -0.044 0.000 0.845 13 R HN 0.749 nan 8.270 nan 0.000 0.430 14 S N 0.654 116.349 115.700 -0.009 0.000 2.382 14 S HA -0.018 4.434 4.470 -0.030 0.000 0.228 14 S C -0.954 173.635 174.600 -0.017 0.000 1.027 14 S CA 0.760 58.973 58.200 0.022 0.000 0.991 14 S CB -1.066 62.173 63.200 0.065 0.000 0.823 14 S HN 0.101 nan 8.310 nan 0.000 0.469 15 P HA 0.138 nan 4.420 nan 0.000 0.217 15 P C 1.775 179.017 177.300 -0.096 0.000 1.151 15 P CA 1.610 64.686 63.100 -0.040 0.000 0.828 15 P CB -0.308 31.382 31.700 -0.018 0.000 0.788 16 A N 0.220 122.972 122.820 -0.112 0.000 1.902 16 A HA -0.130 4.172 4.320 -0.030 0.000 0.217 16 A C 2.321 179.722 177.584 -0.304 0.000 1.181 16 A CA 2.152 54.083 52.037 -0.177 0.000 0.623 16 A CB -1.618 17.293 19.000 -0.149 0.000 0.818 16 A HN 0.187 nan 8.150 nan 0.000 0.443 17 A N -0.336 122.288 122.820 -0.326 0.000 1.902 17 A HA -0.201 4.101 4.320 -0.030 0.000 0.217 17 A C 2.058 179.096 177.584 -0.910 0.000 1.181 17 A CA 1.839 53.531 52.037 -0.574 0.000 0.623 17 A CB -0.588 18.134 19.000 -0.464 0.000 0.818 17 A HN 0.689 nan 8.150 nan 0.000 0.443 18 E N -0.031 119.788 120.200 -0.636 0.000 2.058 18 E HA -0.174 4.158 4.350 -0.030 0.000 0.194 18 E C 2.143 178.561 176.600 -0.303 0.000 0.997 18 E CA 1.223 57.361 56.400 -0.436 0.000 0.801 18 E CB -0.280 29.377 29.700 -0.072 0.000 0.746 18 E HN 0.522 nan 8.360 nan 0.000 0.450 19 A N 0.578 123.257 122.820 -0.235 0.000 1.902 19 A HA -0.129 4.173 4.320 -0.030 0.000 0.217 19 A C 2.428 179.903 177.584 -0.182 0.000 1.181 19 A CA 1.535 53.490 52.037 -0.137 0.000 0.623 19 A CB -0.689 18.267 19.000 -0.075 0.000 0.818 19 A HN 0.232 nan 8.150 nan 0.000 0.443 20 V N -0.640 119.008 119.914 -0.442 0.000 2.295 20 V HA -0.294 3.808 4.120 -0.030 0.000 0.246 20 V C 2.575 178.483 176.094 -0.310 0.000 1.049 20 V CA 2.388 64.339 62.300 -0.581 0.000 1.024 20 V CB -0.700 30.674 31.823 -0.748 0.000 0.648 20 V HN 0.641 nan 8.190 nan 0.000 0.447 21 M N 0.258 119.610 119.600 -0.414 0.000 2.117 21 M HA -0.180 4.282 4.480 -0.030 0.000 0.262 21 M C 2.132 178.337 176.300 -0.159 0.000 1.065 21 M CA 1.943 57.049 55.300 -0.324 0.000 1.114 21 M CB -0.618 31.725 32.600 -0.429 0.000 1.361 21 M HN 0.235 nan 8.290 nan 0.000 0.408 22 K N -0.436 119.900 120.400 -0.107 0.000 2.032 22 K HA -0.265 4.037 4.320 -0.030 0.000 0.209 22 K C 2.096 178.699 176.600 0.005 0.000 1.048 22 K CA 1.860 58.136 56.287 -0.018 0.000 0.927 22 K CB -0.173 32.331 32.500 0.006 0.000 0.712 22 K HN 0.144 nan 8.250 nan 0.000 0.441 23 K N 0.554 120.981 120.400 0.044 0.000 2.097 23 K HA -0.068 4.234 4.320 -0.030 0.000 0.205 23 K C 1.783 178.411 176.600 0.047 0.000 1.050 23 K CA 1.309 57.642 56.287 0.078 0.000 0.938 23 K CB -0.311 32.318 32.500 0.215 0.000 0.718 23 K HN 0.052 nan 8.250 nan 0.000 0.442 24 V N 1.044 120.977 119.914 0.032 0.000 2.261 24 V HA -0.242 3.860 4.120 -0.030 0.000 0.246 24 V C 2.258 178.356 176.094 0.007 0.000 1.047 24 V CA 2.005 64.318 62.300 0.022 0.000 1.015 24 V CB -0.374 31.401 31.823 -0.080 0.000 0.642 24 V HN 0.303 nan 8.190 nan 0.000 0.446 25 I N -0.242 120.273 120.570 -0.092 0.000 2.151 25 I HA -0.382 3.770 4.170 -0.030 0.000 0.243 25 I C 2.669 178.790 176.117 0.007 0.000 1.080 25 I CA 2.174 63.418 61.300 -0.093 0.000 1.339 25 I CB -0.446 37.501 38.000 -0.089 0.000 1.039 25 I HN 0.438 nan 8.210 nan 0.000 0.409 26 Q N 1.080 120.877 119.800 -0.005 0.000 2.030 26 Q HA -0.260 4.062 4.340 -0.030 0.000 0.204 26 Q C 1.976 177.872 176.000 -0.173 0.000 0.986 26 Q CA 2.016 57.794 55.803 -0.043 0.000 0.843 26 Q CB -0.042 28.678 28.738 -0.030 0.000 0.904 26 Q HN 0.456 nan 8.270 nan 0.000 0.420 27 N N 0.054 118.676 118.700 -0.131 0.000 2.192 27 N HA -0.168 4.554 4.740 -0.030 0.000 0.188 27 N C 1.054 176.370 175.510 -0.324 0.000 1.013 27 N CA 1.209 54.128 53.050 -0.218 0.000 0.863 27 N CB -0.321 38.122 38.487 -0.072 0.000 0.990 27 N HN 0.435 nan 8.380 nan 0.000 0.430 28 H N -0.927 118.018 119.070 -0.209 0.000 2.526 28 H HA 0.076 4.615 4.556 -0.029 0.000 0.274 28 H C -0.200 175.137 175.328 0.014 0.000 0.999 28 H CA 0.049 56.050 56.048 -0.079 0.000 1.157 28 H CB 0.036 29.771 29.762 -0.044 0.000 1.407 28 H HN 0.404 nan 8.280 nan 0.000 0.568 29 H N -0.451 118.687 119.070 0.114 0.000 2.713 29 H HA -0.141 4.397 4.556 -0.030 0.000 0.311 29 H C 0.414 175.810 175.328 0.113 0.000 1.175 29 H CA 0.418 56.517 56.048 0.085 0.000 1.143 29 H CB -1.763 28.030 29.762 0.051 0.000 1.434 29 H HN 0.347 nan 8.280 nan 0.000 0.418 30 L N -0.777 120.563 121.223 0.195 0.000 3.014 30 L HA 0.116 4.438 4.340 -0.030 0.000 0.263 30 L C 1.581 178.607 176.870 0.260 0.000 1.207 30 L CA 0.229 55.215 54.840 0.243 0.000 1.017 30 L CB 0.471 42.705 42.059 0.292 0.000 1.360 30 L HN 0.272 nan 8.230 nan 0.000 0.560 31 T N -0.456 114.201 114.554 0.171 0.000 2.833 31 T HA -0.173 4.159 4.350 -0.030 0.000 0.269 31 T C 1.604 176.378 174.700 0.123 0.000 1.054 31 T CA 1.405 63.592 62.100 0.145 0.000 1.135 31 T CB -0.021 68.904 68.868 0.096 0.000 0.869 31 T HN 0.407 nan 8.240 nan 0.000 0.466 32 E N 0.958 121.216 120.200 0.096 0.000 2.153 32 E HA -0.105 4.227 4.350 -0.030 0.000 0.194 32 E C 2.570 179.174 176.600 0.007 0.000 0.988 32 E CA 1.404 57.833 56.400 0.049 0.000 0.811 32 E CB -0.162 29.561 29.700 0.039 0.000 0.746 32 E HN 0.584 nan 8.360 nan 0.000 0.466 33 K N 0.446 120.842 120.400 -0.007 0.000 2.379 33 K HA 0.069 4.371 4.320 -0.030 0.000 0.194 33 K C 0.047 176.376 176.600 -0.452 0.000 1.031 33 K CA 0.675 56.822 56.287 -0.234 0.000 1.037 33 K CB 0.084 32.387 32.500 -0.329 0.000 0.824 33 K HN 0.085 nan 8.250 nan 0.000 0.516 34 Y N -0.961 119.364 120.300 0.041 0.000 2.442 34 Y HA 0.604 5.135 4.550 -0.031 0.000 0.344 34 Y C -0.454 175.485 175.900 0.064 0.000 0.976 34 Y CA -1.675 56.458 58.100 0.055 0.000 1.040 34 Y CB 2.044 40.535 38.460 0.052 0.000 1.228 34 Y HN 0.049 nan 8.280 nan 0.000 0.451 35 I N 2.933 123.645 120.570 0.236 0.000 2.545 35 I HA 0.559 4.711 4.170 -0.030 0.000 0.292 35 I C -1.317 174.961 176.117 0.267 0.000 1.040 35 I CA -0.522 60.894 61.300 0.193 0.000 1.068 35 I CB 1.278 39.344 38.000 0.110 0.000 1.251 35 I HN 0.693 nan 8.210 nan 0.000 0.424 36 C N 5.467 124.921 119.300 0.257 0.000 2.493 36 C HA 0.762 5.204 4.460 -0.030 0.000 0.326 36 C C -0.264 174.900 174.990 0.290 0.000 1.200 36 C CA -0.324 58.890 59.018 0.327 0.000 1.739 36 C CB 1.547 29.462 27.740 0.292 0.000 2.300 36 C HN 0.783 nan 8.230 nan 0.000 0.500 37 D N -0.067 120.517 120.400 0.307 0.000 2.615 37 D HA 0.695 5.316 4.640 -0.030 0.000 0.267 37 D C -1.091 175.299 176.300 0.150 0.000 1.236 37 D CA 0.065 54.188 54.000 0.204 0.000 0.839 37 D CB 2.279 43.241 40.800 0.270 0.000 1.380 37 D HN 0.723 nan 8.370 nan 0.000 0.433 38 S N -0.135 115.612 115.700 0.079 0.000 2.588 38 S HA 1.005 5.457 4.470 -0.030 0.000 0.275 38 S C -1.170 173.425 174.600 -0.007 0.000 1.130 38 S CA -0.430 57.802 58.200 0.054 0.000 0.855 38 S CB 1.787 65.046 63.200 0.098 0.000 1.116 38 S HN 0.919 nan 8.310 nan 0.000 0.472 39 A N 0.285 123.089 122.820 -0.026 0.000 2.586 39 A HA 0.939 5.241 4.320 -0.030 0.000 0.290 39 A C -0.290 177.285 177.584 -0.015 0.000 1.086 39 A CA -0.465 51.552 52.037 -0.034 0.000 0.665 39 A CB 0.867 19.812 19.000 -0.091 0.000 1.279 39 A HN 1.797 nan 8.150 nan 0.000 0.423 40 G N -1.032 107.768 108.800 -0.000 0.000 2.482 40 G HA2 0.519 4.461 3.960 -0.030 0.000 0.317 40 G HA3 0.519 4.461 3.960 -0.030 0.000 0.317 40 G C 0.712 175.628 174.900 0.027 0.000 1.241 40 G CA 0.445 45.558 45.100 0.021 0.000 0.967 40 G HN 1.518 nan 8.290 nan 0.000 0.482 41 T N -2.526 112.053 114.554 0.043 0.000 3.007 41 T HA -0.063 4.269 4.350 -0.030 0.000 0.270 41 T C 0.950 175.687 174.700 0.062 0.000 1.107 41 T CA 0.591 62.725 62.100 0.056 0.000 1.118 41 T CB -0.333 68.577 68.868 0.071 0.000 0.889 41 T HN 0.432 nan 8.240 nan 0.000 0.506 42 C N 1.670 121.011 119.300 0.069 0.000 2.329 42 C HA 0.658 5.100 4.460 -0.030 0.000 0.329 42 C C 1.696 176.736 174.990 0.083 0.000 1.275 42 C CA -0.617 58.448 59.018 0.078 0.000 1.726 42 C CB 0.656 28.455 27.740 0.099 0.000 2.291 42 C HN 0.529 nan 8.230 nan 0.000 0.514 43 S N 2.537 118.274 115.700 0.061 0.000 2.603 43 S HA 0.029 4.481 4.470 -0.030 0.000 0.220 43 S C 1.759 176.385 174.600 0.044 0.000 0.967 43 S CA 1.123 59.354 58.200 0.051 0.000 0.920 43 S CB -0.595 62.626 63.200 0.034 0.000 0.773 43 S HN 0.978 nan 8.310 nan 0.000 0.529 44 Y N 0.983 121.307 120.300 0.039 0.000 2.114 44 Y HA -0.245 4.287 4.550 -0.030 0.000 0.282 44 Y C 2.173 177.996 175.900 -0.128 0.000 1.165 44 Y CA 2.197 60.257 58.100 -0.066 0.000 1.148 44 Y CB -1.312 37.070 38.460 -0.129 0.000 0.972 44 Y HN 0.528 nan 8.280 nan 0.000 0.504 45 H N 0.011 119.092 119.070 0.019 0.000 2.526 45 H HA 0.421 4.959 4.556 -0.031 0.000 0.274 45 H C 1.147 176.487 175.328 0.019 0.000 0.999 45 H CA 0.352 56.412 56.048 0.020 0.000 1.157 45 H CB -0.546 29.231 29.762 0.025 0.000 1.407 45 H HN 0.775 nan 8.280 nan 0.000 0.568 46 E N 0.747 121.007 120.200 0.100 0.000 2.452 46 E HA 0.311 4.643 4.350 -0.030 0.000 0.261 46 E C 1.473 178.109 176.600 0.060 0.000 0.987 46 E CA 0.505 56.948 56.400 0.072 0.000 0.926 46 E CB -0.451 29.277 29.700 0.047 0.000 0.934 46 E HN 0.596 nan 8.360 nan 0.000 0.452 47 G N 1.378 110.210 108.800 0.054 0.000 2.258 47 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.233 47 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.233 47 G C 0.605 175.534 174.900 0.048 0.000 1.006 47 G CA 0.313 45.440 45.100 0.045 0.000 0.620 47 G HN 0.809 nan 8.290 nan 0.000 0.511 48 Q N 1.018 120.856 119.800 0.064 0.000 2.373 48 Q HA 0.443 4.765 4.340 -0.030 0.000 0.255 48 Q C 0.545 176.573 176.000 0.047 0.000 0.980 48 Q CA -0.081 55.761 55.803 0.063 0.000 0.882 48 Q CB 0.644 29.441 28.738 0.098 0.000 1.249 48 Q HN 0.552 nan 8.270 nan 0.000 0.438 49 Q N 0.341 120.164 119.800 0.039 0.000 2.432 49 Q HA 0.195 4.517 4.340 -0.030 0.000 0.264 49 Q C -0.406 175.611 176.000 0.029 0.000 1.035 49 Q CA -0.321 55.500 55.803 0.030 0.000 0.908 49 Q CB 0.675 29.428 28.738 0.025 0.000 1.280 49 Q HN 0.685 nan 8.270 nan 0.000 0.455 50 A N 2.130 124.963 122.820 0.022 0.000 2.406 50 A HA -0.033 4.268 4.320 -0.030 0.000 0.243 50 A C 0.073 177.674 177.584 0.028 0.000 1.082 50 A CA -0.336 51.712 52.037 0.019 0.000 0.786 50 A CB 0.187 19.194 19.000 0.013 0.000 1.029 50 A HN 0.835 nan 8.150 nan 0.000 0.495 51 D N 1.146 121.572 120.400 0.044 0.000 2.586 51 D HA -0.059 4.563 4.640 -0.030 0.000 0.234 51 D C 1.599 177.916 176.300 0.029 0.000 1.132 51 D CA 0.868 54.910 54.000 0.070 0.000 0.860 51 D CB 0.683 41.573 40.800 0.151 0.000 1.159 51 D HN 0.605 nan 8.370 nan 0.000 0.490 52 S N 4.449 120.155 115.700 0.010 0.000 2.383 52 S HA -0.280 4.172 4.470 -0.030 0.000 0.229 52 S C 1.823 176.363 174.600 -0.100 0.000 1.030 52 S CA 0.919 59.100 58.200 -0.032 0.000 1.002 52 S CB -0.061 63.125 63.200 -0.023 0.000 0.829 52 S HN 0.546 nan 8.310 nan 0.000 0.467 53 R N 0.983 121.379 120.500 -0.175 0.000 2.073 53 R HA 0.205 4.527 4.340 -0.030 0.000 0.229 53 R C 2.283 178.316 176.300 -0.445 0.000 1.120 53 R CA 1.590 57.431 56.100 -0.432 0.000 0.967 53 R CB -1.028 28.773 30.300 -0.831 0.000 0.862 53 R HN 0.488 nan 8.270 nan 0.000 0.436 54 M N 0.545 120.019 119.600 -0.210 0.000 2.108 54 M HA -0.102 4.360 4.480 -0.030 0.000 0.261 54 M C 1.786 178.057 176.300 -0.049 0.000 1.066 54 M CA 1.788 57.081 55.300 -0.011 0.000 1.107 54 M CB -0.169 32.517 32.600 0.143 0.000 1.356 54 M HN 0.083 nan 8.290 nan 0.000 0.406 55 R N -0.503 119.969 120.500 -0.046 0.000 2.120 55 R HA -0.179 4.143 4.340 -0.030 0.000 0.234 55 R C 2.235 178.508 176.300 -0.045 0.000 1.123 55 R CA 1.684 57.765 56.100 -0.030 0.000 0.975 55 R CB -0.506 29.781 30.300 -0.021 0.000 0.866 55 R HN 0.380 nan 8.270 nan 0.000 0.446 56 K N 0.969 121.316 120.400 -0.088 0.000 2.031 56 K HA -0.059 4.243 4.320 -0.030 0.000 0.205 56 K C 1.887 178.436 176.600 -0.084 0.000 1.049 56 K CA 1.129 57.364 56.287 -0.085 0.000 0.939 56 K CB -0.197 32.236 32.500 -0.112 0.000 0.717 56 K HN -0.091 nan 8.250 nan 0.000 0.438 57 V N 1.131 120.958 119.914 -0.144 0.000 2.287 57 V HA -0.197 3.905 4.120 -0.030 0.000 0.248 57 V C 2.406 178.474 176.094 -0.044 0.000 1.053 57 V CA 2.184 64.389 62.300 -0.158 0.000 1.027 57 V CB -1.247 30.382 31.823 -0.322 0.000 0.646 57 V HN 0.655 nan 8.190 nan 0.000 0.447 58 G N -0.403 108.396 108.800 -0.003 0.000 2.446 58 G HA2 -0.344 3.598 3.960 -0.030 0.000 0.217 58 G HA3 -0.344 3.598 3.960 -0.030 0.000 0.217 58 G C 1.632 176.599 174.900 0.112 0.000 1.168 58 G CA 1.174 46.344 45.100 0.118 0.000 0.771 58 G HN 0.506 nan 8.290 nan 0.000 0.551 59 K N 0.915 121.336 120.400 0.035 0.000 2.074 59 K HA -0.176 4.126 4.320 -0.030 0.000 0.209 59 K C 2.783 179.370 176.600 -0.021 0.000 1.048 59 K CA 1.960 58.247 56.287 0.000 0.000 0.926 59 K CB -0.311 32.182 32.500 -0.011 0.000 0.713 59 K HN 0.432 nan 8.250 nan 0.000 0.444 60 S N 0.153 115.850 115.700 -0.005 0.000 2.419 60 S HA -0.116 4.336 4.470 -0.030 0.000 0.233 60 S C 1.586 176.179 174.600 -0.011 0.000 1.016 60 S CA 0.811 59.011 58.200 0.001 0.000 0.974 60 S CB -0.161 63.059 63.200 0.033 0.000 0.786 60 S HN 0.362 nan 8.310 nan 0.000 0.492 61 R N 0.334 120.826 120.500 -0.013 0.000 2.507 61 R HA 0.360 4.682 4.340 -0.030 0.000 0.298 61 R C 1.108 177.153 176.300 -0.425 0.000 0.999 61 R CA 0.355 56.406 56.100 -0.082 0.000 1.082 61 R CB 0.405 30.773 30.300 0.114 0.000 1.246 61 R HN 0.550 nan 8.270 nan 0.000 0.553 62 G N 0.252 108.837 108.800 -0.357 0.000 2.141 62 G HA2 -0.277 3.665 3.960 -0.030 0.000 0.231 62 G HA3 -0.277 3.665 3.960 -0.030 0.000 0.231 62 G C -0.556 174.034 174.900 -0.516 0.000 0.984 62 G CA -0.329 44.500 45.100 -0.450 0.000 0.660 62 G HN 0.241 nan 8.290 nan 0.000 0.525 63 Y N 0.306 120.585 120.300 -0.036 0.000 2.352 63 Y HA 0.609 5.142 4.550 -0.029 0.000 0.339 63 Y C 0.608 176.484 175.900 -0.041 0.000 0.992 63 Y CA -1.011 57.061 58.100 -0.046 0.000 1.100 63 Y CB 1.478 39.902 38.460 -0.059 0.000 1.192 63 Y HN 0.141 nan 8.280 nan 0.000 0.458 64 Q N 2.844 122.712 119.800 0.112 0.000 2.456 64 Q HA 0.330 4.652 4.340 -0.030 0.000 0.234 64 Q C -0.828 175.198 176.000 0.043 0.000 1.061 64 Q CA -0.523 55.312 55.803 0.053 0.000 0.896 64 Q CB 1.283 30.040 28.738 0.031 0.000 1.233 64 Q HN 0.485 nan 8.270 nan 0.000 0.506 65 V N 3.883 123.816 119.914 0.032 0.000 2.222 65 V HA 0.011 4.113 4.120 -0.030 0.000 0.253 65 V C 0.316 176.415 176.094 0.009 0.000 1.210 65 V CA -0.043 62.263 62.300 0.010 0.000 1.079 65 V CB -0.082 31.741 31.823 0.002 0.000 1.265 65 V HN 0.679 nan 8.190 nan 0.000 0.494 66 D N 1.113 121.521 120.400 0.013 0.000 2.440 66 D HA 0.045 4.667 4.640 -0.030 0.000 0.216 66 D C 1.013 177.324 176.300 0.019 0.000 1.150 66 D CA -0.091 53.918 54.000 0.016 0.000 0.832 66 D CB 0.391 41.201 40.800 0.018 0.000 0.992 66 D HN 0.386 nan 8.370 nan 0.000 0.502 67 S N 0.397 116.107 115.700 0.017 0.000 2.558 67 S HA 0.123 4.575 4.470 -0.030 0.000 0.291 67 S C 0.171 174.786 174.600 0.025 0.000 1.306 67 S CA -0.344 57.870 58.200 0.023 0.000 1.056 67 S CB 0.007 63.218 63.200 0.018 0.000 0.836 67 S HN 0.156 nan 8.310 nan 0.000 0.504 68 I N 4.637 125.225 120.570 0.030 0.000 2.354 68 I HA 0.224 4.376 4.170 -0.030 0.000 0.292 68 I C 0.765 176.903 176.117 0.035 0.000 0.989 68 I CA -0.390 60.929 61.300 0.032 0.000 1.188 68 I CB 1.041 39.060 38.000 0.032 0.000 1.342 68 I HN 0.864 nan 8.210 nan 0.000 0.457 69 S N 7.930 123.653 115.700 0.038 0.000 2.552 69 S HA 0.400 4.852 4.470 -0.030 0.000 0.289 69 S C 0.070 174.696 174.600 0.044 0.000 1.304 69 S CA -0.424 57.801 58.200 0.043 0.000 1.063 69 S CB 0.593 63.831 63.200 0.062 0.000 0.848 69 S HN 0.797 nan 8.310 nan 0.000 0.499 70 R N 1.399 121.921 120.500 0.037 0.000 2.739 70 R HA 0.700 5.022 4.340 -0.030 0.000 0.271 70 R C -3.446 172.868 176.300 0.024 0.000 1.010 70 R CA -2.116 54.003 56.100 0.032 0.000 0.897 70 R CB 1.176 31.493 30.300 0.028 0.000 1.236 70 R HN 0.407 nan 8.270 nan 0.000 0.466 71 P HA 0.110 nan 4.420 nan 0.000 0.281 71 P C -0.220 177.069 177.300 -0.018 0.000 1.249 71 P CA -0.547 62.562 63.100 0.014 0.000 0.810 71 P CB 1.204 32.918 31.700 0.024 0.000 1.008 72 V N 2.846 122.735 119.914 -0.041 0.000 2.585 72 V HA 0.093 4.195 4.120 -0.030 0.000 0.296 72 V C 1.037 177.088 176.094 -0.071 0.000 1.035 72 V CA 0.338 62.570 62.300 -0.115 0.000 1.084 72 V CB 0.557 32.288 31.823 -0.152 0.000 0.953 72 V HN 0.421 nan 8.190 nan 0.000 0.483 73 V N 2.202 122.056 119.914 -0.099 0.000 3.113 73 V HA 0.590 4.692 4.120 -0.030 0.000 0.316 73 V C 1.037 177.115 176.094 -0.026 0.000 1.125 73 V CA 0.077 62.364 62.300 -0.022 0.000 1.026 73 V CB 1.582 33.407 31.823 0.003 0.000 1.080 73 V HN 0.788 nan 8.190 nan 0.000 0.444 74 S N 0.448 116.209 115.700 0.101 0.000 2.399 74 S HA -0.174 4.278 4.470 -0.030 0.000 0.231 74 S C 1.820 176.521 174.600 0.168 0.000 1.022 74 S CA 1.527 59.876 58.200 0.248 0.000 0.983 74 S CB -0.931 62.400 63.200 0.219 0.000 0.803 74 S HN 1.589 nan 8.310 nan 0.000 0.480 75 S N 1.679 117.412 115.700 0.055 0.000 2.481 75 S HA -0.071 4.381 4.470 -0.030 0.000 0.231 75 S C 1.289 175.867 174.600 -0.037 0.000 0.996 75 S CA 0.773 58.985 58.200 0.019 0.000 0.942 75 S CB -0.510 62.695 63.200 0.009 0.000 0.768 75 S HN 0.393 nan 8.310 nan 0.000 0.520 76 D N 1.415 121.758 120.400 -0.095 0.000 2.149 76 D HA -0.044 4.578 4.640 -0.030 0.000 0.198 76 D C 1.281 177.477 176.300 -0.174 0.000 0.990 76 D CA 0.995 54.938 54.000 -0.096 0.000 0.839 76 D CB -0.410 40.195 40.800 -0.324 0.000 0.948 76 D HN 0.492 nan 8.370 nan 0.000 0.460 77 F N 1.090 121.005 119.950 -0.059 0.000 2.259 77 F HA -0.010 4.509 4.527 -0.012 0.000 0.298 77 F C 2.361 177.778 175.800 -0.639 0.000 1.088 77 F CA 0.643 58.534 58.000 -0.181 0.000 1.358 77 F CB -0.238 38.748 39.000 -0.023 0.000 1.040 77 F HN -0.115 nan 8.300 nan 0.000 0.505 78 K N 0.265 120.369 120.400 -0.493 0.000 2.044 78 K HA -0.103 4.199 4.320 -0.030 0.000 0.204 78 K C 1.824 178.209 176.600 -0.358 0.000 1.049 78 K CA 1.270 57.125 56.287 -0.720 0.000 0.945 78 K CB -0.055 32.268 32.500 -0.296 0.000 0.724 78 K HN 0.074 nan 8.250 nan 0.000 0.440 79 N N 0.106 118.672 118.700 -0.224 0.000 2.171 79 N HA -0.064 4.658 4.740 -0.030 0.000 0.184 79 N C 0.233 175.534 175.510 -0.349 0.000 1.021 79 N CA 0.818 53.709 53.050 -0.266 0.000 0.854 79 N CB -0.184 38.125 38.487 -0.297 0.000 0.994 79 N HN 0.021 nan 8.380 nan 0.000 0.426 80 F N 1.423 121.266 119.950 -0.177 0.000 2.380 80 F HA 0.121 4.629 4.527 -0.031 0.000 0.325 80 F C 1.776 177.471 175.800 -0.175 0.000 1.136 80 F CA -0.288 57.624 58.000 -0.147 0.000 1.171 80 F CB 0.831 39.747 39.000 -0.140 0.000 1.230 80 F HN -0.108 nan 8.300 nan 0.000 0.554 81 D N 0.210 120.615 120.400 0.008 0.000 2.262 81 D HA -0.041 4.581 4.640 -0.030 0.000 0.212 81 D C -0.547 175.456 176.300 -0.494 0.000 0.964 81 D CA 1.414 55.269 54.000 -0.242 0.000 0.875 81 D CB 0.285 40.957 40.800 -0.214 0.000 0.996 81 D HN 0.272 nan 8.370 nan 0.000 0.497 82 Y N -0.493 119.826 120.300 0.033 0.000 2.534 82 Y HA 0.486 5.016 4.550 -0.033 0.000 0.345 82 Y C -0.374 175.290 175.900 -0.392 0.000 1.031 82 Y CA -0.800 57.197 58.100 -0.173 0.000 1.022 82 Y CB 2.017 40.330 38.460 -0.245 0.000 1.292 82 Y HN -0.311 nan 8.280 nan 0.000 0.459 83 I N 3.166 123.494 120.570 -0.403 0.000 2.533 83 I HA 0.420 4.572 4.170 -0.030 0.000 0.290 83 I C -1.555 174.231 176.117 -0.553 0.000 1.056 83 I CA -0.616 60.433 61.300 -0.418 0.000 1.057 83 I CB 1.658 39.556 38.000 -0.170 0.000 1.240 83 I HN 0.371 nan 8.210 nan 0.000 0.423 84 F N 4.605 124.494 119.950 -0.101 0.000 2.460 84 F HA 0.649 5.161 4.527 -0.026 0.000 0.341 84 F C 0.479 176.338 175.800 0.097 0.000 1.130 84 F CA -0.692 57.331 58.000 0.039 0.000 0.962 84 F CB 1.760 40.725 39.000 -0.058 0.000 1.171 84 F HN 0.398 nan 8.300 nan 0.000 0.436 85 A N 4.199 127.198 122.820 0.298 0.000 2.331 85 A HA 0.488 4.790 4.320 -0.030 0.000 0.283 85 A C 0.996 178.705 177.584 0.208 0.000 1.142 85 A CA -0.499 51.673 52.037 0.225 0.000 0.812 85 A CB 0.600 19.745 19.000 0.243 0.000 1.074 85 A HN 0.815 nan 8.150 nan 0.000 0.497 86 M N 0.984 120.679 119.600 0.159 0.000 2.288 86 M HA 0.047 4.509 4.480 -0.030 0.000 0.266 86 M C 0.224 176.572 176.300 0.080 0.000 1.072 86 M CA 1.171 56.539 55.300 0.114 0.000 1.132 86 M CB -1.303 31.346 32.600 0.080 0.000 1.386 86 M HN 0.933 nan 8.290 nan 0.000 0.432 87 D N -2.319 118.133 120.400 0.086 0.000 2.652 87 D HA 0.215 4.837 4.640 -0.030 0.000 0.285 87 D C 0.291 176.644 176.300 0.089 0.000 1.173 87 D CA -0.616 53.425 54.000 0.070 0.000 0.981 87 D CB 0.149 40.986 40.800 0.062 0.000 1.440 87 D HN -0.272 nan 8.370 nan 0.000 0.485 88 N N -0.262 118.492 118.700 0.090 0.000 2.216 88 N HA -0.092 4.630 4.740 -0.030 0.000 0.183 88 N C 0.832 176.496 175.510 0.257 0.000 1.017 88 N CA 0.955 54.087 53.050 0.136 0.000 0.861 88 N CB -0.274 38.313 38.487 0.165 0.000 0.986 88 N HN 0.558 nan 8.380 nan 0.000 0.428 89 D N 1.017 121.543 120.400 0.210 0.000 2.097 89 D HA -0.072 4.550 4.640 -0.030 0.000 0.195 89 D C 1.255 177.670 176.300 0.192 0.000 0.989 89 D CA 1.175 55.306 54.000 0.218 0.000 0.827 89 D CB -0.212 40.672 40.800 0.140 0.000 0.966 89 D HN 0.340 nan 8.370 nan 0.000 0.456 90 N N -1.326 117.463 118.700 0.148 0.000 2.120 90 N HA -0.204 4.518 4.740 -0.030 0.000 0.188 90 N C 1.585 177.167 175.510 0.121 0.000 1.024 90 N CA 0.927 54.052 53.050 0.124 0.000 0.852 90 N CB -0.330 38.225 38.487 0.114 0.000 1.003 90 N HN 0.221 nan 8.380 nan 0.000 0.424 91 Y N 0.819 121.095 120.300 -0.040 0.000 2.081 91 Y HA -0.311 4.228 4.550 -0.020 0.000 0.280 91 Y C 1.639 177.414 175.900 -0.208 0.000 1.163 91 Y CA 1.597 59.590 58.100 -0.179 0.000 1.135 91 Y CB -0.453 37.796 38.460 -0.352 0.000 0.970 91 Y HN 0.082 nan 8.280 nan 0.000 0.498 92 Y N -0.140 120.183 120.300 0.039 0.000 2.337 92 Y HA -0.075 4.450 4.550 -0.041 0.000 0.293 92 Y C 2.499 178.357 175.900 -0.070 0.000 1.123 92 Y CA 1.400 59.455 58.100 -0.074 0.000 1.201 92 Y CB -0.691 37.787 38.460 0.030 0.000 1.011 92 Y HN 0.179 nan 8.280 nan 0.000 0.545 93 E N 0.623 120.900 120.200 0.127 0.000 2.085 93 E HA -0.177 4.155 4.350 -0.030 0.000 0.194 93 E C 1.953 178.581 176.600 0.047 0.000 0.994 93 E CA 1.348 57.797 56.400 0.083 0.000 0.801 93 E CB -0.499 29.257 29.700 0.094 0.000 0.743 93 E HN 0.439 nan 8.360 nan 0.000 0.453 94 L N -0.195 121.045 121.223 0.029 0.000 2.046 94 L HA -0.175 4.147 4.340 -0.030 0.000 0.208 94 L C 2.499 179.315 176.870 -0.090 0.000 1.077 94 L CA 0.988 55.866 54.840 0.064 0.000 0.747 94 L CB -0.405 41.707 42.059 0.088 0.000 0.896 94 L HN 0.218 nan 8.230 nan 0.000 0.432 95 L N -0.624 120.475 121.223 -0.206 0.000 2.083 95 L HA -0.237 4.085 4.340 -0.030 0.000 0.209 95 L C 2.186 178.953 176.870 -0.172 0.000 1.083 95 L CA 0.970 55.662 54.840 -0.246 0.000 0.752 95 L CB -0.647 41.231 42.059 -0.301 0.000 0.899 95 L HN 0.267 nan 8.230 nan 0.000 0.433 96 D N 0.203 120.547 120.400 -0.092 0.000 2.149 96 D HA -0.160 4.462 4.640 -0.030 0.000 0.198 96 D C 2.257 178.498 176.300 -0.098 0.000 0.990 96 D CA 1.253 55.214 54.000 -0.064 0.000 0.839 96 D CB -0.016 40.776 40.800 -0.012 0.000 0.948 96 D HN 0.359 nan 8.370 nan 0.000 0.460 97 R N -0.841 119.584 120.500 -0.125 0.000 2.265 97 R HA 0.179 4.501 4.340 -0.030 0.000 0.194 97 R C 0.698 176.751 176.300 -0.411 0.000 0.931 97 R CA -0.166 55.851 56.100 -0.138 0.000 1.032 97 R CB 0.040 30.363 30.300 0.039 0.000 0.980 97 R HN 0.067 nan 8.270 nan 0.000 0.497 98 C N 3.472 122.374 119.300 -0.663 0.000 2.585 98 C HA 0.319 4.761 4.460 -0.030 0.000 0.406 98 C C -2.095 172.604 174.990 -0.485 0.000 1.312 98 C CA -2.148 56.224 59.018 -1.078 0.000 1.924 98 C CB 0.144 27.332 27.740 -0.921 0.000 2.578 98 C HN 0.188 nan 8.230 nan 0.000 0.580 99 P HA 0.058 nan 4.420 nan 0.000 0.266 99 P C 0.597 177.764 177.300 -0.220 0.000 1.195 99 P CA 0.557 63.538 63.100 -0.198 0.000 0.768 99 P CB 0.490 32.112 31.700 -0.130 0.000 0.838 100 E N 2.812 122.896 120.200 -0.193 0.000 2.108 100 E HA -0.319 4.013 4.350 -0.030 0.000 0.203 100 E C 1.727 178.212 176.600 -0.193 0.000 1.022 100 E CA 1.808 58.106 56.400 -0.169 0.000 0.823 100 E CB -0.490 29.130 29.700 -0.134 0.000 0.744 100 E HN 0.483 nan 8.360 nan 0.000 0.456 101 Q N -1.603 118.016 119.800 -0.303 0.000 2.248 101 Q HA -0.208 4.114 4.340 -0.030 0.000 0.208 101 Q C 0.601 176.379 176.000 -0.371 0.000 0.984 101 Q CA 1.552 57.103 55.803 -0.420 0.000 0.875 101 Q CB -0.011 28.280 28.738 -0.746 0.000 0.910 101 Q HN 0.461 nan 8.270 nan 0.000 0.433 102 Y N -1.630 118.637 120.300 -0.055 0.000 2.500 102 Y HA 0.252 4.784 4.550 -0.030 0.000 0.246 102 Y C 1.279 177.150 175.900 -0.049 0.000 1.146 102 Y CA -0.431 57.653 58.100 -0.026 0.000 1.230 102 Y CB 0.448 38.927 38.460 0.033 0.000 1.214 102 Y HN -0.079 nan 8.280 nan 0.000 0.526 103 K N 0.944 121.345 120.400 0.002 0.000 2.209 103 K HA -0.187 4.115 4.320 -0.030 0.000 0.204 103 K C 2.074 178.638 176.600 -0.060 0.000 1.048 103 K CA 1.332 57.579 56.287 -0.067 0.000 0.940 103 K CB 0.011 32.439 32.500 -0.120 0.000 0.729 103 K HN 0.392 nan 8.250 nan 0.000 0.451 104 Q N 1.373 121.162 119.800 -0.017 0.000 2.368 104 Q HA -0.189 4.133 4.340 -0.030 0.000 0.210 104 Q C 0.954 176.987 176.000 0.054 0.000 0.982 104 Q CA 1.533 57.333 55.803 -0.005 0.000 0.884 104 Q CB -0.199 28.572 28.738 0.055 0.000 0.933 104 Q HN 0.261 nan 8.270 nan 0.000 0.460 105 K N 0.286 120.742 120.400 0.094 0.000 2.432 105 K HA 0.206 4.508 4.320 -0.030 0.000 0.196 105 K C 0.400 177.117 176.600 0.194 0.000 1.038 105 K CA 0.145 56.544 56.287 0.188 0.000 0.986 105 K CB 0.276 32.828 32.500 0.087 0.000 0.782 105 K HN 0.222 nan 8.250 nan 0.000 0.485 106 I N 1.420 121.983 120.570 -0.012 0.000 2.315 106 I HA 0.193 4.345 4.170 -0.030 0.000 0.291 106 I C -0.468 175.576 176.117 -0.121 0.000 1.006 106 I CA -0.469 60.810 61.300 -0.034 0.000 1.265 106 I CB 0.551 38.500 38.000 -0.085 0.000 1.387 106 I HN -0.182 nan 8.210 nan 0.000 0.475 107 F N 4.404 124.397 119.950 0.072 0.000 2.593 107 F HA 0.481 4.997 4.527 -0.019 0.000 0.320 107 F C 0.069 176.011 175.800 0.237 0.000 1.060 107 F CA -0.970 57.148 58.000 0.195 0.000 0.940 107 F CB 1.647 40.810 39.000 0.272 0.000 1.268 107 F HN 0.210 nan 8.300 nan 0.000 0.475 108 K N 1.699 122.256 120.400 0.262 0.000 2.205 108 K HA 0.222 4.524 4.320 -0.030 0.000 0.279 108 K C 0.729 177.555 176.600 0.376 0.000 1.027 108 K CA -0.503 55.871 56.287 0.145 0.000 0.932 108 K CB 1.340 33.742 32.500 -0.163 0.000 1.032 108 K HN 0.615 nan 8.250 nan 0.000 0.466 109 M N 3.869 123.690 119.600 0.369 0.000 2.106 109 M HA -0.194 4.268 4.480 -0.030 0.000 0.259 109 M C 1.574 178.031 176.300 0.262 0.000 1.068 109 M CA 1.913 57.429 55.300 0.360 0.000 1.100 109 M CB -0.214 32.531 32.600 0.242 0.000 1.351 109 M HN 0.579 nan 8.290 nan 0.000 0.404 110 V N -2.725 117.266 119.914 0.128 0.000 2.913 110 V HA -0.138 3.964 4.120 -0.030 0.000 0.260 110 V C 1.336 177.426 176.094 -0.006 0.000 1.098 110 V CA 1.906 64.235 62.300 0.048 0.000 1.121 110 V CB -1.399 30.426 31.823 0.003 0.000 0.714 110 V HN 0.345 nan 8.190 nan 0.000 0.487 111 D N 0.437 120.805 120.400 -0.054 0.000 2.378 111 D HA -0.015 4.607 4.640 -0.030 0.000 0.222 111 D C 1.369 177.374 176.300 -0.491 0.000 0.980 111 D CA 1.155 54.992 54.000 -0.271 0.000 0.907 111 D CB -0.164 40.442 40.800 -0.323 0.000 0.899 111 D HN 0.639 nan 8.370 nan 0.000 0.527 112 F N -0.055 119.891 119.950 -0.007 0.000 2.695 112 F HA 0.140 4.648 4.527 -0.031 0.000 0.303 112 F C 1.066 176.834 175.800 -0.053 0.000 1.091 112 F CA -0.565 57.406 58.000 -0.049 0.000 1.300 112 F CB -0.066 38.873 39.000 -0.102 0.000 1.071 112 F HN -0.218 nan 8.300 nan 0.000 0.578 113 C N 1.552 120.889 119.300 0.061 0.000 2.653 113 C HA 0.190 4.632 4.460 -0.030 0.000 0.421 113 C C 1.977 176.971 174.990 0.006 0.000 1.334 113 C CA 0.713 59.745 59.018 0.024 0.000 1.885 113 C CB 0.070 27.813 27.740 0.004 0.000 2.645 113 C HN 0.657 nan 8.230 nan 0.000 0.601 114 T N -1.443 113.115 114.554 0.008 0.000 2.999 114 T HA -0.028 4.304 4.350 -0.030 0.000 0.247 114 T C 1.492 176.191 174.700 -0.002 0.000 1.012 114 T CA 1.038 63.139 62.100 0.001 0.000 1.048 114 T CB -0.098 68.774 68.868 0.008 0.000 1.020 114 T HN 0.671 nan 8.240 nan 0.000 0.478 115 T N 0.419 114.972 114.554 -0.001 0.000 3.042 115 T HA 0.411 4.743 4.350 -0.030 0.000 0.245 115 T C 0.558 175.255 174.700 -0.006 0.000 1.029 115 T CA -0.412 61.687 62.100 -0.003 0.000 1.120 115 T CB -0.436 68.431 68.868 -0.001 0.000 0.917 115 T HN 0.364 nan 8.240 nan 0.000 0.467 116 I N 2.669 123.235 120.570 -0.006 0.000 2.496 116 I HA 0.351 4.503 4.170 -0.030 0.000 0.285 116 I C 0.740 176.851 176.117 -0.011 0.000 1.080 116 I CA -0.388 60.907 61.300 -0.009 0.000 1.404 116 I CB 1.008 39.002 38.000 -0.010 0.000 1.403 116 I HN 0.172 nan 8.210 nan 0.000 0.539 117 K N 5.140 125.534 120.400 -0.011 0.000 2.363 117 K HA 0.401 4.703 4.320 -0.030 0.000 0.240 117 K C -0.046 176.547 176.600 -0.013 0.000 1.169 117 K CA -0.549 55.730 56.287 -0.013 0.000 1.131 117 K CB -0.275 32.218 32.500 -0.011 0.000 1.771 117 K HN 0.732 nan 8.250 nan 0.000 0.380 118 T N -2.955 111.590 114.554 -0.014 0.000 2.908 118 T HA 0.448 4.780 4.350 -0.030 0.000 0.290 118 T C 1.101 175.791 174.700 -0.016 0.000 1.034 118 T CA 0.173 62.265 62.100 -0.014 0.000 1.010 118 T CB 1.663 70.522 68.868 -0.015 0.000 1.068 118 T HN 0.340 nan 8.240 nan 0.000 0.481 119 T N -1.464 113.082 114.554 -0.013 0.000 3.044 119 T HA 0.325 4.657 4.350 -0.030 0.000 0.250 119 T C 0.212 174.904 174.700 -0.013 0.000 1.081 119 T CA -0.115 61.976 62.100 -0.016 0.000 1.040 119 T CB -0.179 68.684 68.868 -0.009 0.000 0.962 119 T HN 0.794 nan 8.240 nan 0.000 0.506 120 E N 0.249 120.445 120.200 -0.006 0.000 2.412 120 E HA 0.479 4.811 4.350 -0.030 0.000 0.279 120 E C -1.695 174.903 176.600 -0.003 0.000 0.984 120 E CA -1.042 55.359 56.400 0.003 0.000 0.788 120 E CB 2.477 32.185 29.700 0.013 0.000 1.277 120 E HN -0.100 nan 8.360 nan 0.000 0.455 121 V N 3.247 123.162 119.914 0.002 0.000 2.427 121 V HA 0.187 4.289 4.120 -0.030 0.000 0.268 121 V C -1.875 174.200 176.094 -0.032 0.000 1.046 121 V CA -1.105 61.183 62.300 -0.019 0.000 0.970 121 V CB 0.085 31.899 31.823 -0.016 0.000 1.001 121 V HN 0.502 nan 8.190 nan 0.000 0.476 122 P HA 0.168 nan 4.420 nan 0.000 0.274 122 P C -0.760 176.479 177.300 -0.101 0.000 1.231 122 P CA -0.415 62.646 63.100 -0.064 0.000 0.790 122 P CB 0.776 32.432 31.700 -0.075 0.000 0.951 123 D N 2.591 122.944 120.400 -0.077 0.000 2.343 123 D HA 0.090 4.712 4.640 -0.030 0.000 0.255 123 D C -1.514 174.634 176.300 -0.252 0.000 1.187 123 D CA -2.238 51.705 54.000 -0.096 0.000 0.875 123 D CB 0.126 40.948 40.800 0.037 0.000 1.136 123 D HN 0.149 nan 8.370 nan 0.000 0.469 124 P HA -0.009 nan 4.420 nan 0.000 0.301 124 P C -1.090 175.495 177.300 -1.192 0.000 1.560 124 P CA 0.532 63.036 63.100 -0.994 0.000 0.784 124 P CB -0.671 29.990 31.700 -1.730 0.000 1.715 129 E N -0.134 120.189 120.200 0.207 0.000 2.097 129 E HA -0.197 4.135 4.350 -0.030 0.000 0.196 129 E C 2.149 178.931 176.600 0.304 0.000 1.000 129 E CA 1.483 58.036 56.400 0.255 0.000 0.804 129 E CB -0.035 29.751 29.700 0.143 0.000 0.740 129 E HN 0.238 nan 8.360 nan 0.000 0.454 130 K N 0.686 121.209 120.400 0.205 0.000 2.152 130 K HA -0.105 4.197 4.320 -0.030 0.000 0.206 130 K C 1.952 178.627 176.600 0.125 0.000 1.048 130 K CA 1.294 57.697 56.287 0.193 0.000 0.933 130 K CB -0.845 31.714 32.500 0.098 0.000 0.721 130 K HN 0.217 nan 8.250 nan 0.000 0.447 131 G N -0.535 108.268 108.800 0.006 0.000 2.469 131 G HA2 -0.245 3.697 3.960 -0.030 0.000 0.220 131 G HA3 -0.245 3.697 3.960 -0.030 0.000 0.220 131 G C 1.352 176.075 174.900 -0.295 0.000 1.136 131 G CA 0.934 45.911 45.100 -0.204 0.000 0.759 131 G HN 0.315 nan 8.290 nan 0.000 0.562 132 F N 0.250 120.102 119.950 -0.163 0.000 2.134 132 F HA 0.006 4.515 4.527 -0.029 0.000 0.299 132 F C 2.761 178.438 175.800 -0.204 0.000 1.097 132 F CA 1.359 59.228 58.000 -0.219 0.000 1.264 132 F CB -0.362 38.476 39.000 -0.270 0.000 1.001 132 F HN 0.139 nan 8.300 nan 0.000 0.479 133 H N -0.263 118.877 119.070 0.116 0.000 2.389 133 H HA -0.101 4.437 4.556 -0.030 0.000 0.299 133 H C 2.339 177.668 175.328 0.002 0.000 1.081 133 H CA 1.638 57.718 56.048 0.055 0.000 1.345 133 H CB -0.284 29.507 29.762 0.048 0.000 1.393 133 H HN 0.080 nan 8.280 nan 0.000 0.520 134 R N 1.333 121.886 120.500 0.089 0.000 2.081 134 R HA -0.080 4.242 4.340 -0.030 0.000 0.235 134 R C 2.271 178.552 176.300 -0.033 0.000 1.131 134 R CA 1.180 57.289 56.100 0.015 0.000 0.960 134 R CB -0.945 29.348 30.300 -0.013 0.000 0.856 134 R HN 0.037 nan 8.270 nan 0.000 0.436 135 V N 0.955 120.822 119.914 -0.079 0.000 2.287 135 V HA -0.260 3.842 4.120 -0.030 0.000 0.248 135 V C 2.298 178.335 176.094 -0.094 0.000 1.053 135 V CA 1.850 64.086 62.300 -0.105 0.000 1.027 135 V CB -0.475 31.254 31.823 -0.156 0.000 0.646 135 V HN 0.287 nan 8.190 nan 0.000 0.447 136 I N 0.188 120.713 120.570 -0.074 0.000 2.226 136 I HA -0.188 3.964 4.170 -0.030 0.000 0.245 136 I C 2.296 178.375 176.117 -0.063 0.000 1.100 136 I CA 1.568 62.810 61.300 -0.097 0.000 1.374 136 I CB -1.455 36.525 38.000 -0.032 0.000 1.057 136 I HN 0.345 nan 8.210 nan 0.000 0.413 137 D N 1.109 121.507 120.400 -0.003 0.000 2.116 137 D HA -0.175 4.447 4.640 -0.030 0.000 0.193 137 D C 2.337 178.620 176.300 -0.028 0.000 0.998 137 D CA 1.273 55.275 54.000 0.003 0.000 0.836 137 D CB -0.274 40.536 40.800 0.017 0.000 0.951 137 D HN 0.325 nan 8.370 nan 0.000 0.449 138 I N 0.345 120.890 120.570 -0.042 0.000 2.226 138 I HA -0.237 3.915 4.170 -0.030 0.000 0.245 138 I C 2.366 178.442 176.117 -0.068 0.000 1.100 138 I CA 0.715 61.987 61.300 -0.046 0.000 1.374 138 I CB -0.163 37.810 38.000 -0.045 0.000 1.057 138 I HN -0.012 nan 8.210 nan 0.000 0.413 139 L N 0.148 121.304 121.223 -0.112 0.000 2.093 139 L HA -0.197 4.125 4.340 -0.030 0.000 0.208 139 L C 2.490 179.256 176.870 -0.174 0.000 1.085 139 L CA 1.362 56.098 54.840 -0.173 0.000 0.755 139 L CB -0.645 41.257 42.059 -0.262 0.000 0.904 139 L HN 0.246 nan 8.230 nan 0.000 0.435 140 E N 0.034 120.151 120.200 -0.138 0.000 2.070 140 E HA -0.290 4.041 4.350 -0.030 0.000 0.197 140 E C 1.741 178.310 176.600 -0.051 0.000 1.004 140 E CA 1.660 58.014 56.400 -0.076 0.000 0.805 140 E CB -0.111 29.588 29.700 -0.002 0.000 0.744 140 E HN 0.434 nan 8.360 nan 0.000 0.451 141 D N 0.385 120.762 120.400 -0.039 0.000 2.078 141 D HA -0.145 4.477 4.640 -0.030 0.000 0.193 141 D C 1.928 178.213 176.300 -0.026 0.000 0.990 141 D CA 1.853 55.840 54.000 -0.022 0.000 0.827 141 D CB -0.249 40.543 40.800 -0.013 0.000 0.975 141 D HN 0.115 nan 8.370 nan 0.000 0.451 142 A N -0.200 122.601 122.820 -0.032 0.000 1.883 142 A HA -0.182 4.119 4.320 -0.030 0.000 0.217 142 A C 2.756 180.283 177.584 -0.094 0.000 1.186 142 A CA 1.803 53.835 52.037 -0.008 0.000 0.624 142 A CB -1.107 17.900 19.000 0.010 0.000 0.822 142 A HN 0.518 nan 8.150 nan 0.000 0.444 143 C N -1.358 117.844 119.300 -0.164 0.000 2.435 143 C HA 0.007 4.449 4.460 -0.030 0.000 0.279 143 C C 2.663 177.517 174.990 -0.227 0.000 1.321 143 C CA 1.182 60.051 59.018 -0.249 0.000 1.752 143 C CB -0.944 26.633 27.740 -0.273 0.000 1.959 143 C HN 0.764 nan 8.230 nan 0.000 0.500 144 E N 1.770 121.888 120.200 -0.137 0.000 2.051 144 E HA -0.176 4.156 4.350 -0.030 0.000 0.192 144 E C 1.909 178.444 176.600 -0.108 0.000 0.991 144 E CA 1.496 57.839 56.400 -0.096 0.000 0.799 144 E CB -0.355 29.339 29.700 -0.011 0.000 0.748 144 E HN 0.554 nan 8.360 nan 0.000 0.449 145 N N -0.429 118.232 118.700 -0.065 0.000 2.166 145 N HA -0.140 4.582 4.740 -0.030 0.000 0.186 145 N C 1.651 177.101 175.510 -0.100 0.000 1.019 145 N CA 0.917 53.952 53.050 -0.025 0.000 0.856 145 N CB -0.288 38.236 38.487 0.061 0.000 0.993 145 N HN 0.233 nan 8.380 nan 0.000 0.426 146 L N 0.093 121.167 121.223 -0.247 0.000 2.046 146 L HA -0.016 4.306 4.340 -0.030 0.000 0.208 146 L C 1.998 178.589 176.870 -0.466 0.000 1.077 146 L CA 1.326 55.823 54.840 -0.572 0.000 0.747 146 L CB -0.944 40.596 42.059 -0.864 0.000 0.896 146 L HN 0.233 nan 8.230 nan 0.000 0.432 147 I N -0.697 119.613 120.570 -0.433 0.000 2.286 147 I HA -0.243 3.909 4.170 -0.030 0.000 0.248 147 I C 2.197 178.118 176.117 -0.326 0.000 1.115 147 I CA 1.201 62.211 61.300 -0.484 0.000 1.392 147 I CB -0.399 37.202 38.000 -0.665 0.000 1.065 147 I HN 0.202 nan 8.210 nan 0.000 0.418 148 I N 0.735 121.167 120.570 -0.230 0.000 2.127 148 I HA -0.284 3.868 4.170 -0.030 0.000 0.241 148 I C 2.413 178.493 176.117 -0.061 0.000 1.075 148 I CA 1.478 62.723 61.300 -0.092 0.000 1.334 148 I CB -1.620 36.362 38.000 -0.030 0.000 1.040 148 I HN 0.222 nan 8.210 nan 0.000 0.405 149 K N 0.526 120.883 120.400 -0.073 0.000 2.063 149 K HA -0.097 4.205 4.320 -0.030 0.000 0.208 149 K C 2.262 178.824 176.600 -0.062 0.000 1.048 149 K CA 1.116 57.381 56.287 -0.036 0.000 0.928 149 K CB -0.743 31.771 32.500 0.024 0.000 0.713 149 K HN 0.337 nan 8.250 nan 0.000 0.442 150 L N 1.229 122.373 121.223 -0.132 0.000 2.131 150 L HA -0.145 4.177 4.340 -0.030 0.000 0.210 150 L C 2.260 179.180 176.870 0.082 0.000 1.092 150 L CA 1.087 55.896 54.840 -0.052 0.000 0.759 150 L CB -0.190 41.820 42.059 -0.081 0.000 0.903 150 L HN 0.146 nan 8.230 nan 0.000 0.435 151 E N -0.183 120.051 120.200 0.056 0.000 2.371 151 E HA -0.137 4.195 4.350 -0.030 0.000 0.194 151 E C 1.867 178.509 176.600 0.071 0.000 1.012 151 E CA 0.542 57.002 56.400 0.100 0.000 0.860 151 E CB 0.179 29.930 29.700 0.085 0.000 0.811 151 E HN 0.570 nan 8.360 nan 0.000 0.502 152 E N 0.150 120.379 120.200 0.049 0.000 2.152 152 E HA 0.040 4.372 4.350 -0.030 0.000 0.192 152 E C 1.041 177.677 176.600 0.060 0.000 0.983 152 E CA 0.668 57.098 56.400 0.050 0.000 0.818 152 E CB 0.372 30.096 29.700 0.041 0.000 0.758 152 E HN 0.187 nan 8.360 nan 0.000 0.467 153 G N 0.387 109.230 108.800 0.070 0.000 2.398 153 G HA2 0.005 3.947 3.960 -0.030 0.000 0.251 153 G HA3 0.005 3.947 3.960 -0.030 0.000 0.251 153 G C -1.448 173.519 174.900 0.113 0.000 1.277 153 G CA -1.015 44.137 45.100 0.087 0.000 0.927 153 G HN -0.035 nan 8.290 nan 0.000 0.477 154 K N 0.316 120.798 120.400 0.137 0.000 2.436 154 K HA 0.405 4.707 4.320 -0.030 0.000 0.275 154 K C 0.519 177.210 176.600 0.152 0.000 0.999 154 K CA -0.146 56.263 56.287 0.203 0.000 0.980 154 K CB 0.229 32.850 32.500 0.202 0.000 0.919 154 K HN 0.335 nan 8.250 nan 0.000 0.484 155 L N 5.007 126.296 121.223 0.110 0.000 2.455 155 L HA 0.042 4.364 4.340 -0.030 0.000 0.272 155 L C 0.710 177.706 176.870 0.210 0.000 1.174 155 L CA 0.174 54.979 54.840 -0.058 0.000 0.869 155 L CB 0.359 41.992 42.059 -0.710 0.000 1.130 155 L HN 0.736 nan 8.230 nan 0.000 0.474 156 I N 1.714 122.399 120.570 0.192 0.000 4.541 156 I HA 0.120 4.272 4.170 -0.030 0.000 0.337 156 I C 0.847 177.072 176.117 0.181 0.000 1.338 156 I CA 0.076 61.510 61.300 0.223 0.000 1.244 156 I CB 0.151 38.234 38.000 0.139 0.000 1.417 156 I HN 0.563 nan 8.210 nan 0.000 0.501 157 N N 0.000 118.774 118.700 0.123 0.000 1.763 157 N HA 0.000 4.722 4.740 -0.030 0.000 0.220 157 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 157 N CB 0.000 38.168 38.487 -0.532 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667