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 2a1v_1_A DATA FIRST_RESID 3 DATA SEQUENCE LQTPMQTVDD LRSVCDELPH SLETFPFDDE TLVFKVGYLS KSRMYALTDI DATA SEQUENCE TQDPLRLSLK VDPERGEELR QAHPQSIAPG YHLNKKHWVT VTLDGTVPAE DATA SEQUENCE LLGELLRGSY LLVTKKGFTK AERKELGLPD SLEGGSHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 3 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 4 Q N 3.045 122.826 119.800 -0.033 0.000 2.520 4 Q HA 0.166 4.506 4.340 0.000 0.000 0.320 4 Q C 0.199 176.185 176.000 -0.024 0.000 1.104 4 Q CA 1.235 57.019 55.803 -0.031 0.000 1.062 4 Q CB 0.175 28.892 28.738 -0.034 0.000 1.005 4 Q HN 0.782 nan 8.270 nan 0.000 0.390 5 T N 1.872 116.413 114.554 -0.022 0.000 2.766 5 T HA 0.303 4.653 4.350 0.000 0.000 0.295 5 T C -1.602 173.089 174.700 -0.015 0.000 1.024 5 T CA -1.384 60.706 62.100 -0.016 0.000 1.018 5 T CB 0.604 69.463 68.868 -0.015 0.000 1.002 5 T HN 0.441 nan 8.240 nan 0.000 0.532 6 P HA 0.048 nan 4.420 nan 0.000 0.234 6 P C 0.532 177.826 177.300 -0.010 0.000 1.167 6 P CA 0.218 63.312 63.100 -0.009 0.000 0.763 6 P CB -0.239 31.458 31.700 -0.004 0.000 0.835 7 M N -1.004 118.589 119.600 -0.011 0.000 2.175 7 M HA -0.244 4.236 4.480 0.000 0.000 0.192 7 M C 0.324 176.621 176.300 -0.004 0.000 0.473 7 M CA 1.131 56.425 55.300 -0.011 0.000 0.414 7 M CB -2.423 30.166 32.600 -0.018 0.000 1.069 7 M HN 0.303 nan 8.290 nan 0.000 0.933 8 Q N -1.694 118.107 119.800 0.002 0.000 2.143 8 Q HA 0.145 4.485 4.340 0.000 0.000 0.242 8 Q C 0.774 176.783 176.000 0.016 0.000 0.790 8 Q CA 0.806 56.613 55.803 0.006 0.000 0.954 8 Q CB 1.339 30.079 28.738 0.003 0.000 1.155 8 Q HN 0.755 nan 8.270 nan 0.000 0.474 9 T N -3.982 110.584 114.554 0.020 0.000 2.916 9 T HA 0.365 4.715 4.350 0.000 0.000 0.292 9 T C 1.103 175.832 174.700 0.047 0.000 1.064 9 T CA -0.665 61.454 62.100 0.032 0.000 1.011 9 T CB 1.576 70.461 68.868 0.029 0.000 1.152 9 T HN -0.194 nan 8.240 nan 0.000 0.510 10 V N 1.369 121.323 119.914 0.066 0.000 2.343 10 V HA -0.155 3.965 4.120 0.000 0.000 0.247 10 V C 2.264 178.415 176.094 0.095 0.000 1.051 10 V CA 2.398 64.759 62.300 0.100 0.000 1.036 10 V CB -1.120 30.770 31.823 0.110 0.000 0.654 10 V HN 0.934 nan 8.190 nan 0.000 0.451 11 D N 0.209 120.649 120.400 0.067 0.000 2.133 11 D HA -0.196 4.444 4.640 0.000 0.000 0.195 11 D C 1.804 178.126 176.300 0.037 0.000 0.997 11 D CA 1.456 55.488 54.000 0.053 0.000 0.840 11 D CB -0.453 40.369 40.800 0.037 0.000 0.947 11 D HN 0.396 nan 8.370 nan 0.000 0.452 12 D N 0.081 120.496 120.400 0.025 0.000 2.123 12 D HA -0.095 4.545 4.640 0.000 0.000 0.196 12 D C 2.251 178.543 176.300 -0.013 0.000 0.992 12 D CA 0.610 54.613 54.000 0.004 0.000 0.833 12 D CB -0.239 40.562 40.800 0.001 0.000 0.954 12 D HN 0.265 nan 8.370 nan 0.000 0.455 13 L N 0.345 121.566 121.223 -0.003 0.000 2.072 13 L HA -0.055 4.285 4.340 0.000 0.000 0.205 13 L C 2.648 179.461 176.870 -0.095 0.000 1.079 13 L CA 0.779 55.578 54.840 -0.068 0.000 0.752 13 L CB -0.306 41.740 42.059 -0.021 0.000 0.906 13 L HN -0.070 nan 8.230 nan 0.000 0.436 14 R N 0.358 120.894 120.500 0.060 0.000 2.103 14 R HA -0.179 4.161 4.340 0.000 0.000 0.242 14 R C 2.612 178.928 176.300 0.026 0.000 1.142 14 R CA 1.895 58.062 56.100 0.111 0.000 0.960 14 R CB -0.663 29.722 30.300 0.142 0.000 0.858 14 R HN 0.502 nan 8.270 nan 0.000 0.439 15 S N 0.226 115.928 115.700 0.003 0.000 2.400 15 S HA -0.095 4.375 4.470 0.000 0.000 0.232 15 S C 2.104 176.675 174.600 -0.047 0.000 1.025 15 S CA 1.391 59.581 58.200 -0.015 0.000 0.993 15 S CB -0.351 62.841 63.200 -0.013 0.000 0.808 15 S HN 0.081 nan 8.310 nan 0.000 0.478 16 V N 0.899 120.767 119.914 -0.077 0.000 2.379 16 V HA -0.085 4.035 4.120 0.000 0.000 0.243 16 V C 2.809 178.822 176.094 -0.134 0.000 1.035 16 V CA 1.486 63.721 62.300 -0.108 0.000 1.035 16 V CB -0.884 30.869 31.823 -0.117 0.000 0.673 16 V HN 0.668 nan 8.190 nan 0.000 0.457 17 C N 0.107 119.318 119.300 -0.150 0.000 2.446 17 C HA -0.087 4.373 4.460 0.000 0.000 0.279 17 C C 2.395 177.374 174.990 -0.020 0.000 1.366 17 C CA 0.310 59.264 59.018 -0.107 0.000 1.763 17 C CB -1.013 26.575 27.740 -0.253 0.000 1.929 17 C HN 0.566 nan 8.230 nan 0.000 0.509 18 D N 1.074 121.471 120.400 -0.004 0.000 2.218 18 D HA -0.104 4.536 4.640 0.000 0.000 0.204 18 D C 1.898 178.170 176.300 -0.047 0.000 0.976 18 D CA 1.098 55.102 54.000 0.007 0.000 0.853 18 D CB -0.345 40.462 40.800 0.012 0.000 0.939 18 D HN 0.644 nan 8.370 nan 0.000 0.481 19 E N -0.385 119.760 120.200 -0.091 0.000 2.478 19 E HA 0.080 4.430 4.350 0.000 0.000 0.194 19 E C 0.269 176.751 176.600 -0.196 0.000 1.045 19 E CA -0.002 56.323 56.400 -0.125 0.000 0.868 19 E CB 0.346 29.970 29.700 -0.127 0.000 0.885 19 E HN 0.245 nan 8.360 nan 0.000 0.505 20 L N 2.618 123.683 121.223 -0.264 0.000 2.276 20 L HA 0.317 4.657 4.340 0.000 0.000 0.286 20 L C -2.279 174.439 176.870 -0.254 0.000 1.061 20 L CA -2.401 52.149 54.840 -0.483 0.000 0.807 20 L CB 0.360 41.866 42.059 -0.922 0.000 1.177 20 L HN -0.281 nan 8.230 nan 0.000 0.429 21 P HA 0.012 nan 4.420 nan 0.000 0.268 21 P C -0.397 176.921 177.300 0.029 0.000 1.204 21 P CA 0.134 63.153 63.100 -0.136 0.000 0.768 21 P CB 0.204 31.862 31.700 -0.070 0.000 0.842 22 H N -1.463 117.613 119.070 0.011 0.000 2.791 22 H HA -0.148 4.408 4.556 0.000 0.000 0.302 22 H C 0.219 175.608 175.328 0.101 0.000 1.198 22 H CA 0.859 56.913 56.048 0.009 0.000 1.145 22 H CB -1.650 28.053 29.762 -0.099 0.000 1.385 22 H HN 0.401 nan 8.280 nan 0.000 0.409 23 S N -0.044 115.784 115.700 0.213 0.000 2.585 23 S HA 0.718 5.188 4.470 0.000 0.000 0.277 23 S C 0.091 174.835 174.600 0.240 0.000 1.241 23 S CA -0.722 57.672 58.200 0.323 0.000 1.041 23 S CB 1.090 64.512 63.200 0.369 0.000 0.987 23 S HN 0.322 nan 8.310 nan 0.000 0.512 24 L N 2.987 124.362 121.223 0.254 0.000 2.493 24 L HA 0.511 4.851 4.340 0.000 0.000 0.265 24 L C -0.616 176.278 176.870 0.040 0.000 0.954 24 L CA -0.548 54.371 54.840 0.132 0.000 0.844 24 L CB 2.221 44.346 42.059 0.109 0.000 1.302 24 L HN 0.617 nan 8.230 nan 0.000 0.405 25 E N 1.560 121.721 120.200 -0.064 0.000 2.216 25 E HA 0.674 5.024 4.350 0.000 0.000 0.279 25 E C -0.678 175.770 176.600 -0.252 0.000 0.997 25 E CA -0.447 55.772 56.400 -0.302 0.000 0.817 25 E CB 1.980 31.491 29.700 -0.315 0.000 1.096 25 E HN 0.667 nan 8.360 nan 0.000 0.393 26 T N -1.174 113.143 114.554 -0.395 0.000 2.816 26 T HA 0.527 4.877 4.350 0.000 0.000 0.299 26 T C -0.866 173.537 174.700 -0.495 0.000 1.230 26 T CA -0.816 61.120 62.100 -0.274 0.000 1.007 26 T CB 0.594 69.355 68.868 -0.179 0.000 1.289 26 T HN 0.265 nan 8.240 nan 0.000 0.508 27 F N 2.056 121.890 119.950 -0.193 0.000 2.550 27 F HA 0.398 4.925 4.527 0.000 0.000 0.348 27 F C -1.650 173.999 175.800 -0.251 0.000 1.219 27 F CA -1.932 55.955 58.000 -0.188 0.000 1.203 27 F CB 1.826 40.765 39.000 -0.102 0.000 1.436 27 F HN 0.438 nan 8.300 nan 0.000 0.541 28 P HA 0.020 nan 4.420 nan 0.000 0.245 28 P C 0.019 177.061 177.300 -0.429 0.000 1.212 28 P CA 0.661 63.489 63.100 -0.454 0.000 0.774 28 P CB 0.144 31.457 31.700 -0.645 0.000 0.999 29 F N 0.308 120.294 119.950 0.061 0.000 2.377 29 F HA 0.286 4.813 4.527 0.000 0.000 0.335 29 F C 1.788 177.623 175.800 0.058 0.000 1.099 29 F CA -1.100 56.931 58.000 0.051 0.000 1.072 29 F CB -0.278 38.752 39.000 0.050 0.000 1.417 29 F HN -0.317 nan 8.300 nan 0.000 0.495 30 D N -0.641 119.906 120.400 0.246 0.000 2.348 30 D HA -0.015 4.625 4.640 0.000 0.000 0.211 30 D C 0.284 176.652 176.300 0.115 0.000 0.998 30 D CA 0.623 54.702 54.000 0.131 0.000 0.873 30 D CB -0.178 40.676 40.800 0.090 0.000 0.925 30 D HN 0.523 nan 8.370 nan 0.000 0.524 31 D N 0.028 120.529 120.400 0.169 0.000 2.507 31 D HA 0.011 4.651 4.640 0.000 0.000 0.280 31 D C 0.757 177.164 176.300 0.178 0.000 1.219 31 D CA -0.224 53.858 54.000 0.136 0.000 1.085 31 D CB 0.327 41.200 40.800 0.122 0.000 1.134 31 D HN -0.284 nan 8.370 nan 0.000 0.583 32 E N -0.834 119.463 120.200 0.163 0.000 2.320 32 E HA 0.092 4.442 4.350 0.000 0.000 0.189 32 E C -0.121 176.715 176.600 0.394 0.000 1.100 32 E CA -0.052 56.488 56.400 0.234 0.000 1.009 32 E CB -0.960 28.813 29.700 0.122 0.000 1.145 32 E HN 0.325 nan 8.360 nan 0.000 0.454 33 T N 2.430 117.205 114.554 0.369 0.000 2.775 33 T HA 0.102 4.452 4.350 0.000 0.000 0.281 33 T C 0.255 174.977 174.700 0.037 0.000 0.908 33 T CA -0.384 61.882 62.100 0.276 0.000 1.123 33 T CB 0.078 69.180 68.868 0.390 0.000 0.879 33 T HN 0.065 nan 8.240 nan 0.000 0.547 34 L N 6.462 127.532 121.223 -0.255 0.000 2.410 34 L HA 0.353 4.693 4.340 0.000 0.000 0.273 34 L C -0.527 176.011 176.870 -0.554 0.000 1.144 34 L CA 0.218 54.557 54.840 -0.834 0.000 0.863 34 L CB 0.396 42.045 42.059 -0.684 0.000 1.140 34 L HN 0.373 nan 8.230 nan 0.000 0.463 35 V N 6.265 125.771 119.914 -0.680 0.000 2.487 35 V HA 0.405 4.525 4.120 0.000 0.000 0.298 35 V C -0.455 175.297 176.094 -0.569 0.000 1.028 35 V CA -0.491 61.552 62.300 -0.429 0.000 0.860 35 V CB 1.256 32.898 31.823 -0.301 0.000 0.991 35 V HN 0.483 nan 8.190 nan 0.000 0.427 36 F N 3.576 123.353 119.950 -0.288 0.000 2.410 36 F HA 0.630 5.157 4.527 0.000 0.000 0.349 36 F C 0.510 176.097 175.800 -0.355 0.000 1.117 36 F CA -0.414 57.359 58.000 -0.378 0.000 1.104 36 F CB 1.194 39.792 39.000 -0.668 0.000 1.122 36 F HN 0.300 nan 8.300 nan 0.000 0.483 37 K N 1.874 122.356 120.400 0.137 0.000 2.385 37 K HA 0.756 5.076 4.320 0.000 0.000 0.248 37 K C -1.526 175.353 176.600 0.465 0.000 0.955 37 K CA -1.158 55.301 56.287 0.286 0.000 0.816 37 K CB 3.168 35.765 32.500 0.161 0.000 1.250 37 K HN 0.407 nan 8.250 nan 0.000 0.434 38 V N 1.127 121.309 119.914 0.446 0.000 2.604 38 V HA 0.895 5.015 4.120 0.000 0.000 0.305 38 V C -0.251 175.937 176.094 0.156 0.000 1.043 38 V CA 0.594 63.052 62.300 0.264 0.000 0.888 38 V CB 1.069 32.906 31.823 0.023 0.000 0.995 38 V HN 1.013 nan 8.190 nan 0.000 0.429 39 G N 4.495 113.300 108.800 0.009 0.000 2.260 39 G HA2 0.015 3.975 3.960 0.000 0.000 0.250 39 G HA3 0.015 3.975 3.960 0.000 0.000 0.250 39 G C -1.323 173.524 174.900 -0.088 0.000 1.340 39 G CA -0.348 44.669 45.100 -0.138 0.000 1.056 39 G HN 0.849 nan 8.290 nan 0.000 0.471 40 Y N 0.504 120.839 120.300 0.058 0.000 2.357 40 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 40 Y C 2.167 178.111 175.900 0.073 0.000 1.260 40 Y CA -0.259 57.862 58.100 0.034 0.000 1.425 40 Y CB 0.509 38.994 38.460 0.043 0.000 1.326 40 Y HN 0.392 nan 8.280 nan 0.000 0.580 41 L N 0.599 121.959 121.223 0.228 0.000 2.191 41 L HA -0.198 4.142 4.340 0.000 0.000 0.212 41 L C 2.017 178.969 176.870 0.136 0.000 1.103 41 L CA 1.861 56.793 54.840 0.153 0.000 0.769 41 L CB -0.429 41.700 42.059 0.117 0.000 0.908 41 L HN 0.791 nan 8.230 nan 0.000 0.438 42 S N -1.757 114.031 115.700 0.146 0.000 2.575 42 S HA 0.006 4.476 4.470 0.000 0.000 0.215 42 S C 0.706 175.357 174.600 0.085 0.000 0.966 42 S CA -0.181 58.066 58.200 0.079 0.000 0.911 42 S CB 0.203 63.413 63.200 0.017 0.000 0.780 42 S HN 0.286 nan 8.310 nan 0.000 0.514 43 K N 1.827 122.336 120.400 0.182 0.000 2.793 43 K HA 0.217 4.537 4.320 0.000 0.000 0.269 43 K C -1.493 175.301 176.600 0.324 0.000 1.124 43 K CA 0.004 56.407 56.287 0.194 0.000 1.074 43 K CB 1.084 33.675 32.500 0.151 0.000 1.322 43 K HN 0.342 nan 8.250 nan 0.000 0.532 44 S N 2.535 118.378 115.700 0.238 0.000 2.526 44 S HA 0.693 5.163 4.470 0.000 0.000 0.293 44 S C -0.805 173.937 174.600 0.236 0.000 1.092 44 S CA -1.014 57.360 58.200 0.289 0.000 0.980 44 S CB 2.281 65.611 63.200 0.217 0.000 1.048 44 S HN 0.503 nan 8.310 nan 0.000 0.483 45 R N 1.884 122.570 120.500 0.311 0.000 2.562 45 R HA 0.483 4.824 4.340 0.000 0.000 0.298 45 R C 0.077 176.562 176.300 0.308 0.000 0.961 45 R CA -0.764 55.487 56.100 0.252 0.000 0.881 45 R CB 1.542 31.971 30.300 0.215 0.000 1.159 45 R HN 0.935 nan 8.270 nan 0.000 0.450 46 M N 3.165 122.934 119.600 0.281 0.000 2.239 46 M HA 0.172 4.653 4.480 0.000 0.000 0.348 46 M C -0.404 176.180 176.300 0.473 0.000 1.239 46 M CA 0.666 56.158 55.300 0.322 0.000 1.114 46 M CB 0.346 33.114 32.600 0.279 0.000 1.641 46 M HN 0.889 nan 8.290 nan 0.000 0.453 47 Y N 0.882 121.407 120.300 0.376 0.000 2.476 47 Y HA 0.799 5.349 4.550 0.000 0.000 0.261 47 Y C -0.348 175.761 175.900 0.348 0.000 1.077 47 Y CA -0.152 58.109 58.100 0.268 0.000 1.240 47 Y CB 0.220 38.772 38.460 0.154 0.000 1.317 47 Y HN 0.900 nan 8.280 nan 0.000 0.540 48 A N 0.893 123.748 122.820 0.059 0.000 2.589 48 A HA 0.755 5.075 4.320 0.000 0.000 0.296 48 A C -2.256 175.494 177.584 0.277 0.000 1.062 48 A CA -0.641 51.530 52.037 0.223 0.000 0.686 48 A CB 1.360 20.368 19.000 0.013 0.000 1.282 48 A HN 0.195 nan 8.150 nan 0.000 0.404 49 L N 0.096 121.480 121.223 0.268 0.000 2.434 49 L HA 0.935 5.275 4.340 0.000 0.000 0.260 49 L C -0.011 176.952 176.870 0.156 0.000 0.983 49 L CA -0.293 54.646 54.840 0.165 0.000 0.820 49 L CB 2.074 44.184 42.059 0.086 0.000 1.361 49 L HN 0.818 nan 8.230 nan 0.000 0.410 50 T N -0.471 114.152 114.554 0.115 0.000 2.932 50 T HA 0.396 4.746 4.350 0.000 0.000 0.318 50 T C -2.070 172.678 174.700 0.081 0.000 1.265 50 T CA -0.483 61.677 62.100 0.100 0.000 1.036 50 T CB 1.527 70.468 68.868 0.122 0.000 1.209 50 T HN 0.668 nan 8.240 nan 0.000 0.484 51 D N 3.085 123.527 120.400 0.070 0.000 2.396 51 D HA 0.218 4.858 4.640 0.000 0.000 0.225 51 D C 1.617 177.964 176.300 0.078 0.000 1.121 51 D CA -0.872 53.176 54.000 0.081 0.000 0.853 51 D CB 0.430 41.256 40.800 0.042 0.000 1.043 51 D HN 0.628 nan 8.370 nan 0.000 0.500 52 I N 1.100 121.743 120.570 0.120 0.000 3.001 52 I HA -0.014 4.156 4.170 0.000 0.000 0.268 52 I C 1.473 177.635 176.117 0.075 0.000 1.267 52 I CA 0.545 61.911 61.300 0.111 0.000 1.472 52 I CB -0.065 38.035 38.000 0.166 0.000 1.089 52 I HN 0.221 nan 8.210 nan 0.000 0.468 53 T N 0.621 115.211 114.554 0.061 0.000 3.129 53 T HA 0.112 4.463 4.350 0.000 0.000 0.251 53 T C 0.768 175.478 174.700 0.016 0.000 1.117 53 T CA 0.273 62.393 62.100 0.033 0.000 1.034 53 T CB -0.215 68.667 68.868 0.024 0.000 0.968 53 T HN 0.521 nan 8.240 nan 0.000 0.526 54 Q N 1.856 121.664 119.800 0.012 0.000 2.257 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.255 54 Q C -1.268 174.732 176.000 -0.000 0.000 0.920 54 Q CA -0.552 55.247 55.803 -0.006 0.000 0.927 54 Q CB 1.468 30.189 28.738 -0.027 0.000 1.229 54 Q HN 0.118 nan 8.270 nan 0.000 0.433 55 D N 3.583 123.980 120.400 -0.005 0.000 2.549 55 D HA 0.314 4.954 4.640 0.000 0.000 0.251 55 D C -2.199 174.096 176.300 -0.009 0.000 1.153 55 D CA -1.680 52.319 54.000 -0.002 0.000 0.861 55 D CB 1.254 42.055 40.800 0.002 0.000 1.207 55 D HN 0.288 nan 8.370 nan 0.000 0.543 56 P HA 0.284 nan 4.420 nan 0.000 0.274 56 P C 0.074 177.369 177.300 -0.007 0.000 1.231 56 P CA -0.537 62.560 63.100 -0.005 0.000 0.790 56 P CB 1.001 32.697 31.700 -0.007 0.000 0.951 57 L N 1.830 123.056 121.223 0.004 0.000 2.483 57 L HA 0.140 4.480 4.340 0.000 0.000 0.275 57 L C 1.242 178.113 176.870 0.001 0.000 1.220 57 L CA 0.084 54.931 54.840 0.011 0.000 0.833 57 L CB -0.037 42.040 42.059 0.030 0.000 1.102 57 L HN 0.316 nan 8.230 nan 0.000 0.490 58 R N 2.781 123.280 120.500 -0.001 0.000 2.439 58 R HA 0.499 4.839 4.340 0.000 0.000 0.310 58 R C -1.287 175.035 176.300 0.037 0.000 0.955 58 R CA -0.990 55.108 56.100 -0.002 0.000 0.853 58 R CB 1.965 32.235 30.300 -0.051 0.000 1.171 58 R HN 0.271 nan 8.270 nan 0.000 0.449 59 L N 1.857 123.114 121.223 0.056 0.000 2.280 59 L HA 0.355 4.695 4.340 0.000 0.000 0.287 59 L C -0.646 176.305 176.870 0.135 0.000 1.023 59 L CA -0.020 54.876 54.840 0.093 0.000 0.819 59 L CB 1.849 43.952 42.059 0.072 0.000 1.212 59 L HN 0.491 nan 8.230 nan 0.000 0.420 60 S N 5.442 121.255 115.700 0.188 0.000 2.480 60 S HA 0.837 5.307 4.470 0.000 0.000 0.286 60 S C -0.775 174.118 174.600 0.489 0.000 1.180 60 S CA -0.412 57.971 58.200 0.305 0.000 1.075 60 S CB 1.147 64.476 63.200 0.215 0.000 0.996 60 S HN 0.447 nan 8.310 nan 0.000 0.487 61 L N 2.565 124.116 121.223 0.547 0.000 2.469 61 L HA 0.503 4.843 4.340 0.000 0.000 0.256 61 L C -0.566 176.277 176.870 -0.045 0.000 1.006 61 L CA -0.571 54.443 54.840 0.290 0.000 0.832 61 L CB 1.839 43.989 42.059 0.152 0.000 1.421 61 L HN 0.519 nan 8.230 nan 0.000 0.410 62 K N 0.678 120.804 120.400 -0.458 0.000 2.130 62 K HA 0.794 5.114 4.320 0.000 0.000 0.268 62 K C -1.252 175.212 176.600 -0.226 0.000 0.983 62 K CA -0.658 55.263 56.287 -0.610 0.000 0.893 62 K CB 2.505 34.546 32.500 -0.766 0.000 1.066 62 K HN 0.320 nan 8.250 nan 0.000 0.450 63 V N 1.511 121.338 119.914 -0.145 0.000 3.087 63 V HA 0.063 4.183 4.120 0.000 0.000 0.306 63 V C -1.479 174.607 176.094 -0.013 0.000 1.187 63 V CA -0.903 61.367 62.300 -0.051 0.000 0.999 63 V CB 2.408 34.224 31.823 -0.011 0.000 1.049 63 V HN 0.926 nan 8.190 nan 0.000 0.431 64 D N 5.445 125.844 120.400 -0.000 0.000 2.493 64 D HA 0.193 4.833 4.640 0.000 0.000 0.240 64 D C -1.660 174.644 176.300 0.008 0.000 1.142 64 D CA -0.519 53.492 54.000 0.018 0.000 0.872 64 D CB 1.751 42.556 40.800 0.010 0.000 1.173 64 D HN 0.290 nan 8.370 nan 0.000 0.467 65 P HA -0.206 nan 4.420 nan 0.000 0.216 65 P C 0.909 178.199 177.300 -0.017 0.000 1.154 65 P CA 1.213 64.287 63.100 -0.042 0.000 0.865 65 P CB 0.113 31.766 31.700 -0.079 0.000 0.789 66 E N -0.633 119.563 120.200 -0.007 0.000 2.077 66 E HA -0.233 4.117 4.350 0.000 0.000 0.193 66 E C 2.287 178.890 176.600 0.005 0.000 0.989 66 E CA 0.879 57.279 56.400 -0.001 0.000 0.800 66 E CB -0.166 29.534 29.700 0.001 0.000 0.746 66 E HN -0.006 nan 8.360 nan 0.000 0.452 67 R N -0.320 120.185 120.500 0.008 0.000 2.092 67 R HA -0.074 4.266 4.340 0.000 0.000 0.231 67 R C 2.313 178.628 176.300 0.025 0.000 1.119 67 R CA 1.419 57.529 56.100 0.016 0.000 0.970 67 R CB -0.453 29.855 30.300 0.014 0.000 0.864 67 R HN 0.226 nan 8.270 nan 0.000 0.440 68 G N 0.593 109.406 108.800 0.022 0.000 2.440 68 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 68 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 68 G C 1.273 176.195 174.900 0.036 0.000 1.154 68 G CA 1.049 46.169 45.100 0.033 0.000 0.767 68 G HN 0.437 nan 8.290 nan 0.000 0.552 69 E N 1.297 121.510 120.200 0.021 0.000 2.058 69 E HA -0.146 4.204 4.350 0.000 0.000 0.194 69 E C 2.387 179.001 176.600 0.023 0.000 0.997 69 E CA 1.860 58.271 56.400 0.019 0.000 0.801 69 E CB -0.416 29.288 29.700 0.008 0.000 0.746 69 E HN 0.659 nan 8.360 nan 0.000 0.450 70 E N 0.383 120.596 120.200 0.022 0.000 2.038 70 E HA -0.208 4.142 4.350 0.000 0.000 0.195 70 E C 2.420 179.044 176.600 0.040 0.000 1.000 70 E CA 1.441 57.854 56.400 0.022 0.000 0.803 70 E CB -0.424 29.288 29.700 0.020 0.000 0.750 70 E HN 0.297 nan 8.360 nan 0.000 0.448 71 L N 0.551 121.816 121.223 0.070 0.000 2.042 71 L HA -0.203 4.137 4.340 0.000 0.000 0.210 71 L C 2.648 179.600 176.870 0.136 0.000 1.076 71 L CA 1.370 56.292 54.840 0.136 0.000 0.749 71 L CB -0.330 41.800 42.059 0.119 0.000 0.893 71 L HN 0.049 nan 8.230 nan 0.000 0.432 72 R N -0.900 119.651 120.500 0.086 0.000 2.189 72 R HA -0.145 4.195 4.340 0.000 0.000 0.218 72 R C 2.233 178.563 176.300 0.050 0.000 1.074 72 R CA 0.707 56.853 56.100 0.076 0.000 0.991 72 R CB -0.059 30.277 30.300 0.061 0.000 0.883 72 R HN 0.262 nan 8.270 nan 0.000 0.457 73 Q N -0.286 119.530 119.800 0.026 0.000 2.163 73 Q HA 0.104 4.444 4.340 0.000 0.000 0.198 73 Q C 1.819 177.790 176.000 -0.048 0.000 0.954 73 Q CA 1.365 57.165 55.803 -0.004 0.000 0.851 73 Q CB 0.178 28.911 28.738 -0.007 0.000 0.928 73 Q HN 0.326 nan 8.270 nan 0.000 0.459 74 A N -0.689 122.079 122.820 -0.086 0.000 2.066 74 A HA -0.068 4.252 4.320 0.000 0.000 0.218 74 A C 0.237 177.510 177.584 -0.519 0.000 1.157 74 A CA 0.880 52.746 52.037 -0.285 0.000 0.670 74 A CB -0.047 18.756 19.000 -0.328 0.000 0.804 74 A HN 0.382 nan 8.150 nan 0.000 0.453 75 H N -1.499 117.580 119.070 0.015 0.000 2.712 75 H HA 0.156 4.712 4.556 0.000 0.000 0.226 75 H C -2.240 173.098 175.328 0.017 0.000 1.422 75 H CA -1.030 55.027 56.048 0.015 0.000 1.270 75 H CB 0.538 30.311 29.762 0.018 0.000 1.891 75 H HN 0.334 nan 8.280 nan 0.000 0.518 76 P HA -0.102 nan 4.420 nan 0.000 0.221 76 P C 1.208 178.542 177.300 0.057 0.000 1.150 76 P CA 0.950 64.085 63.100 0.058 0.000 0.800 76 P CB 0.622 32.340 31.700 0.029 0.000 0.787 77 Q N -0.804 119.032 119.800 0.059 0.000 2.432 77 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 77 Q C 1.768 177.796 176.000 0.047 0.000 0.945 77 Q CA 1.073 56.904 55.803 0.046 0.000 0.924 77 Q CB -0.204 28.557 28.738 0.038 0.000 1.016 77 Q HN 0.163 nan 8.270 nan 0.000 0.503 78 S N -1.154 114.587 115.700 0.068 0.000 2.589 78 S HA 0.357 4.827 4.470 0.000 0.000 0.235 78 S C 0.143 174.768 174.600 0.041 0.000 1.051 78 S CA -0.215 58.013 58.200 0.046 0.000 0.978 78 S CB 1.207 64.430 63.200 0.039 0.000 0.929 78 S HN 0.122 nan 8.310 nan 0.000 0.523 79 I N 1.882 122.494 120.570 0.071 0.000 2.439 79 I HA 0.631 4.801 4.170 0.000 0.000 0.285 79 I C -0.485 175.676 176.117 0.074 0.000 1.021 79 I CA -0.641 60.702 61.300 0.070 0.000 1.091 79 I CB 1.749 39.801 38.000 0.088 0.000 1.242 79 I HN 0.078 nan 8.210 nan 0.000 0.439 80 A N 7.545 130.409 122.820 0.074 0.000 2.350 80 A HA 0.924 5.244 4.320 0.000 0.000 0.318 80 A C -2.757 174.887 177.584 0.101 0.000 1.132 80 A CA -1.916 50.168 52.037 0.078 0.000 0.811 80 A CB 1.101 20.142 19.000 0.069 0.000 1.313 80 A HN 0.373 nan 8.150 nan 0.000 0.454 81 P HA 0.183 nan 4.420 nan 0.000 0.267 81 P C 0.418 177.809 177.300 0.152 0.000 1.200 81 P CA 0.470 63.640 63.100 0.116 0.000 0.772 81 P CB 0.426 32.181 31.700 0.092 0.000 0.855 82 G N 2.290 111.205 108.800 0.192 0.000 2.254 82 G HA2 -0.037 3.923 3.960 0.000 0.000 0.253 82 G HA3 -0.037 3.923 3.960 0.000 0.000 0.253 82 G C -0.739 174.244 174.900 0.139 0.000 1.246 82 G CA -0.015 45.210 45.100 0.207 0.000 0.946 82 G HN 0.420 nan 8.290 nan 0.000 0.474 83 Y N 3.131 123.430 120.300 -0.001 0.000 2.605 83 Y HA 0.109 4.659 4.550 0.000 0.000 0.336 83 Y C 1.428 177.299 175.900 -0.047 0.000 1.111 83 Y CA 0.398 58.468 58.100 -0.050 0.000 1.422 83 Y CB -0.544 37.841 38.460 -0.125 0.000 1.193 83 Y HN 0.919 nan 8.280 nan 0.000 0.526 84 H N 3.824 122.504 119.070 -0.650 0.000 2.820 84 H HA -0.244 4.312 4.556 0.000 0.000 0.295 84 H C -0.889 174.217 175.328 -0.369 0.000 1.187 84 H CA 0.606 56.326 56.048 -0.547 0.000 1.144 84 H CB -1.336 28.011 29.762 -0.691 0.000 1.354 84 H HN 0.509 nan 8.280 nan 0.000 0.395 85 L N -0.350 120.774 121.223 -0.165 0.000 2.277 85 L HA 0.326 4.666 4.340 0.000 0.000 0.254 85 L C 0.770 177.614 176.870 -0.043 0.000 1.044 85 L CA -1.103 53.589 54.840 -0.246 0.000 0.842 85 L CB 0.984 42.701 42.059 -0.569 0.000 1.422 85 L HN 0.023 nan 8.230 nan 0.000 0.422 86 N N 0.986 119.732 118.700 0.076 0.000 2.416 86 N HA 0.006 4.746 4.740 0.000 0.000 0.271 86 N C 0.286 175.983 175.510 0.311 0.000 1.245 86 N CA 0.432 53.629 53.050 0.245 0.000 0.940 86 N CB 0.670 39.394 38.487 0.394 0.000 1.175 86 N HN 0.489 nan 8.380 nan 0.000 0.483 87 K N 2.517 123.017 120.400 0.167 0.000 2.486 87 K HA 0.010 4.330 4.320 0.000 0.000 0.194 87 K C 1.285 177.925 176.600 0.067 0.000 1.033 87 K CA 0.572 56.941 56.287 0.137 0.000 1.004 87 K CB 0.435 32.986 32.500 0.085 0.000 0.798 87 K HN 0.461 nan 8.250 nan 0.000 0.495 88 K N -0.068 120.335 120.400 0.004 0.000 2.211 88 K HA -0.085 4.235 4.320 0.000 0.000 0.203 88 K C 1.224 177.568 176.600 -0.428 0.000 1.050 88 K CA 0.956 57.100 56.287 -0.238 0.000 0.945 88 K CB 0.116 32.404 32.500 -0.354 0.000 0.732 88 K HN 0.329 nan 8.250 nan 0.000 0.451 89 H N -3.000 116.141 119.070 0.119 0.000 3.457 89 H HA 0.099 4.656 4.556 0.000 0.000 0.255 89 H C -0.340 174.934 175.328 -0.091 0.000 1.082 89 H CA -0.026 56.021 56.048 -0.003 0.000 1.189 89 H CB 0.488 30.217 29.762 -0.055 0.000 1.511 89 H HN 0.024 nan 8.280 nan 0.000 0.527 90 W N 2.362 123.748 121.300 0.142 0.000 2.573 90 W HA 0.458 5.118 4.660 0.000 0.000 0.326 90 W C -0.015 176.555 176.519 0.085 0.000 1.049 90 W CA -0.805 56.609 57.345 0.115 0.000 1.220 90 W CB 1.539 31.068 29.460 0.115 0.000 1.373 90 W HN -0.229 nan 8.180 nan 0.000 0.507 91 V N -0.395 119.716 119.914 0.328 0.000 3.046 91 V HA 0.857 4.977 4.120 0.000 0.000 0.316 91 V C -0.570 175.668 176.094 0.240 0.000 1.104 91 V CA -0.915 61.521 62.300 0.227 0.000 1.006 91 V CB 1.676 33.583 31.823 0.141 0.000 1.058 91 V HN 0.423 nan 8.190 nan 0.000 0.440 92 T N 1.981 116.638 114.554 0.171 0.000 2.809 92 T HA 0.641 4.991 4.350 0.000 0.000 0.284 92 T C -0.623 174.127 174.700 0.083 0.000 0.992 92 T CA -0.306 61.876 62.100 0.136 0.000 0.957 92 T CB 1.360 70.302 68.868 0.123 0.000 0.942 92 T HN 0.733 nan 8.240 nan 0.000 0.439 93 V N 3.768 123.722 119.914 0.066 0.000 2.398 93 V HA 0.377 4.497 4.120 0.000 0.000 0.286 93 V C 0.551 176.653 176.094 0.014 0.000 1.026 93 V CA -0.878 61.440 62.300 0.030 0.000 0.868 93 V CB 1.614 33.445 31.823 0.014 0.000 0.982 93 V HN 0.938 nan 8.190 nan 0.000 0.443 94 T N 6.511 121.065 114.554 0.000 0.000 2.779 94 T HA 0.326 4.676 4.350 0.000 0.000 0.296 94 T C 0.406 175.100 174.700 -0.010 0.000 0.938 94 T CA -0.095 62.000 62.100 -0.007 0.000 1.119 94 T CB 0.148 69.010 68.868 -0.010 0.000 0.891 94 T HN 0.421 nan 8.240 nan 0.000 0.526 95 L N 4.579 125.800 121.223 -0.005 0.000 2.480 95 L HA 0.225 4.565 4.340 0.000 0.000 0.243 95 L C 0.672 177.539 176.870 -0.004 0.000 1.315 95 L CA -0.345 54.492 54.840 -0.005 0.000 1.231 95 L CB -0.451 41.611 42.059 0.004 0.000 1.444 95 L HN 0.698 nan 8.230 nan 0.000 0.409 96 D N -0.791 119.605 120.400 -0.007 0.000 2.479 96 D HA 0.140 4.780 4.640 0.000 0.000 0.218 96 D C 1.248 177.546 176.300 -0.003 0.000 1.177 96 D CA 0.272 54.270 54.000 -0.004 0.000 0.830 96 D CB 0.868 41.666 40.800 -0.003 0.000 1.014 96 D HN 0.371 nan 8.370 nan 0.000 0.503 97 G N 0.469 109.265 108.800 -0.007 0.000 2.175 97 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 97 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 97 G C 1.148 176.047 174.900 -0.002 0.000 0.982 97 G CA 0.761 45.858 45.100 -0.005 0.000 0.641 97 G HN 0.556 nan 8.290 nan 0.000 0.527 98 T N -2.176 112.377 114.554 -0.002 0.000 3.067 98 T HA 0.480 4.830 4.350 0.000 0.000 0.257 98 T C 0.845 175.545 174.700 0.000 0.000 1.105 98 T CA 0.856 62.965 62.100 0.015 0.000 1.104 98 T CB 0.711 69.595 68.868 0.027 0.000 0.925 98 T HN 0.687 nan 8.240 nan 0.000 0.498 99 V N 3.351 123.223 119.914 -0.069 0.000 2.459 99 V HA 0.414 4.534 4.120 0.000 0.000 0.295 99 V C -2.463 173.578 176.094 -0.089 0.000 1.029 99 V CA -2.462 59.730 62.300 -0.179 0.000 0.874 99 V CB 1.495 33.128 31.823 -0.317 0.000 0.985 99 V HN 0.147 nan 8.190 nan 0.000 0.438 100 P HA 0.049 nan 4.420 nan 0.000 0.262 100 P C 0.692 177.977 177.300 -0.025 0.000 1.182 100 P CA 0.257 63.349 63.100 -0.013 0.000 0.761 100 P CB 0.730 32.442 31.700 0.021 0.000 0.795 101 A N 4.896 127.706 122.820 -0.017 0.000 1.948 101 A HA -0.246 4.074 4.320 0.000 0.000 0.220 101 A C 1.938 179.513 177.584 -0.016 0.000 1.177 101 A CA 1.743 53.769 52.037 -0.019 0.000 0.636 101 A CB -0.862 18.129 19.000 -0.016 0.000 0.815 101 A HN 0.680 nan 8.150 nan 0.000 0.449 102 E N 0.040 120.237 120.200 -0.006 0.000 2.031 102 E HA -0.234 4.117 4.350 0.000 0.000 0.193 102 E C 1.996 178.601 176.600 0.009 0.000 0.994 102 E CA 1.575 57.979 56.400 0.006 0.000 0.800 102 E CB -0.895 28.823 29.700 0.030 0.000 0.752 102 E HN 0.489 nan 8.360 nan 0.000 0.447 103 L N 1.332 122.561 121.223 0.009 0.000 2.012 103 L HA -0.137 4.203 4.340 0.000 0.000 0.210 103 L C 2.566 179.427 176.870 -0.015 0.000 1.073 103 L CA 1.527 56.369 54.840 0.003 0.000 0.748 103 L CB -0.658 41.400 42.059 -0.001 0.000 0.891 103 L HN 0.119 nan 8.230 nan 0.000 0.431 104 L N -0.617 120.588 121.223 -0.030 0.000 2.042 104 L HA -0.181 4.159 4.340 0.000 0.000 0.210 104 L C 2.557 179.415 176.870 -0.019 0.000 1.076 104 L CA 1.436 56.259 54.840 -0.029 0.000 0.749 104 L CB -1.548 40.490 42.059 -0.034 0.000 0.893 104 L HN 0.497 nan 8.230 nan 0.000 0.432 105 G N -0.706 108.081 108.800 -0.022 0.000 2.459 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 105 G C 1.499 176.383 174.900 -0.026 0.000 1.183 105 G CA 0.720 45.803 45.100 -0.029 0.000 0.776 105 G HN 0.378 nan 8.290 nan 0.000 0.552 106 E N 0.279 120.470 120.200 -0.016 0.000 2.110 106 E HA -0.075 4.275 4.350 0.000 0.000 0.193 106 E C 2.592 179.189 176.600 -0.006 0.000 0.988 106 E CA 0.654 57.046 56.400 -0.012 0.000 0.804 106 E CB -0.182 29.516 29.700 -0.002 0.000 0.745 106 E HN 0.484 nan 8.360 nan 0.000 0.458 107 L N 0.441 121.664 121.223 -0.001 0.000 2.109 107 L HA -0.171 4.169 4.340 0.000 0.000 0.207 107 L C 2.674 179.558 176.870 0.023 0.000 1.086 107 L CA 0.365 55.211 54.840 0.009 0.000 0.760 107 L CB -0.357 41.709 42.059 0.011 0.000 0.910 107 L HN 0.205 nan 8.230 nan 0.000 0.437 108 L N 0.036 121.271 121.223 0.020 0.000 2.056 108 L HA -0.144 4.196 4.340 0.000 0.000 0.207 108 L C 2.673 179.574 176.870 0.051 0.000 1.078 108 L CA 1.670 56.538 54.840 0.046 0.000 0.749 108 L CB -0.485 41.575 42.059 0.002 0.000 0.901 108 L HN 0.064 nan 8.230 nan 0.000 0.433 109 R N -0.618 119.878 120.500 -0.008 0.000 2.096 109 R HA -0.064 4.276 4.340 0.000 0.000 0.235 109 R C 2.210 178.523 176.300 0.020 0.000 1.127 109 R CA 1.090 57.169 56.100 -0.034 0.000 0.968 109 R CB -0.916 29.344 30.300 -0.067 0.000 0.861 109 R HN 0.570 nan 8.270 nan 0.000 0.440 110 G N -0.109 108.700 108.800 0.014 0.000 2.422 110 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 110 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 110 G C 1.411 176.315 174.900 0.006 0.000 1.146 110 G CA 0.890 45.996 45.100 0.009 0.000 0.769 110 G HN 0.329 nan 8.290 nan 0.000 0.547 111 S N -0.615 115.101 115.700 0.028 0.000 2.355 111 S HA -0.174 4.297 4.470 0.000 0.000 0.222 111 S C 2.081 176.694 174.600 0.021 0.000 1.031 111 S CA 1.500 59.710 58.200 0.017 0.000 0.993 111 S CB -0.530 62.718 63.200 0.081 0.000 0.859 111 S HN 0.504 nan 8.310 nan 0.000 0.453 112 Y N 1.932 122.141 120.300 -0.151 0.000 2.069 112 Y HA -0.202 4.348 4.550 0.000 0.000 0.278 112 Y C 1.981 177.725 175.900 -0.259 0.000 1.175 112 Y CA 2.170 59.980 58.100 -0.484 0.000 1.134 112 Y CB -0.618 37.394 38.460 -0.747 0.000 0.965 112 Y HN 0.276 nan 8.280 nan 0.000 0.498 113 L N -0.327 120.870 121.223 -0.043 0.000 2.046 113 L HA -0.239 4.101 4.340 0.000 0.000 0.208 113 L C 2.636 179.429 176.870 -0.129 0.000 1.077 113 L CA 1.591 56.378 54.840 -0.087 0.000 0.747 113 L CB -0.674 41.392 42.059 0.012 0.000 0.896 113 L HN 0.427 nan 8.230 nan 0.000 0.432 114 L N -0.728 120.438 121.223 -0.095 0.000 2.017 114 L HA -0.203 4.137 4.340 0.000 0.000 0.208 114 L C 2.474 179.288 176.870 -0.094 0.000 1.073 114 L CA 1.226 56.016 54.840 -0.084 0.000 0.745 114 L CB -0.085 41.924 42.059 -0.084 0.000 0.894 114 L HN -0.039 nan 8.230 nan 0.000 0.432 115 V N 0.367 120.213 119.914 -0.114 0.000 2.343 115 V HA -0.312 3.808 4.120 0.000 0.000 0.247 115 V C 2.834 178.934 176.094 0.009 0.000 1.051 115 V CA 2.263 64.532 62.300 -0.052 0.000 1.036 115 V CB -1.287 30.544 31.823 0.014 0.000 0.654 115 V HN 0.794 nan 8.190 nan 0.000 0.451 116 T N -1.933 112.521 114.554 -0.167 0.000 2.759 116 T HA -0.238 4.112 4.350 0.000 0.000 0.269 116 T C 1.893 176.610 174.700 0.029 0.000 1.042 116 T CA 1.244 63.266 62.100 -0.131 0.000 1.140 116 T CB -0.258 68.370 68.868 -0.400 0.000 0.864 116 T HN 0.278 nan 8.240 nan 0.000 0.455 117 K N 1.240 121.627 120.400 -0.023 0.000 2.031 117 K HA 0.163 4.484 4.320 0.000 0.000 0.205 117 K C 2.307 178.915 176.600 0.014 0.000 1.049 117 K CA 1.364 57.650 56.287 -0.002 0.000 0.939 117 K CB -0.437 32.048 32.500 -0.025 0.000 0.717 117 K HN 0.398 nan 8.250 nan 0.000 0.438 118 K N 0.073 120.469 120.400 -0.006 0.000 2.243 118 K HA 0.028 4.348 4.320 0.000 0.000 0.201 118 K C 1.664 178.233 176.600 -0.051 0.000 1.051 118 K CA 1.184 57.450 56.287 -0.036 0.000 0.970 118 K CB -0.177 32.276 32.500 -0.077 0.000 0.755 118 K HN 0.168 nan 8.250 nan 0.000 0.465 119 G N -1.222 107.558 108.800 -0.033 0.000 3.020 119 G HA2 0.190 4.150 3.960 0.000 0.000 0.217 119 G HA3 0.190 4.150 3.960 0.000 0.000 0.217 119 G C -0.333 174.211 174.900 -0.593 0.000 1.144 119 G CA -0.193 44.761 45.100 -0.243 0.000 0.760 119 G HN 0.121 nan 8.290 nan 0.000 0.548 120 F N 0.432 120.367 119.950 -0.026 0.000 2.588 120 F HA 0.470 4.997 4.527 0.000 0.000 0.310 120 F C 0.503 176.297 175.800 -0.011 0.000 1.082 120 F CA -1.056 56.942 58.000 -0.005 0.000 0.929 120 F CB 1.801 40.785 39.000 -0.027 0.000 1.254 120 F HN -0.041 nan 8.300 nan 0.000 0.455 121 T N -2.006 112.642 114.554 0.157 0.000 2.847 121 T HA 0.239 4.589 4.350 0.000 0.000 0.279 121 T C 1.175 175.931 174.700 0.094 0.000 0.984 121 T CA -0.683 61.471 62.100 0.090 0.000 0.988 121 T CB 1.484 70.387 68.868 0.058 0.000 1.040 121 T HN 0.804 nan 8.240 nan 0.000 0.528 122 K N 0.614 121.046 120.400 0.054 0.000 2.089 122 K HA -0.208 4.112 4.320 0.000 0.000 0.210 122 K C 2.340 178.966 176.600 0.043 0.000 1.048 122 K CA 1.738 58.049 56.287 0.039 0.000 0.926 122 K CB -0.955 31.559 32.500 0.024 0.000 0.714 122 K HN 0.718 nan 8.250 nan 0.000 0.448 123 A N 0.974 123.825 122.820 0.052 0.000 1.902 123 A HA -0.187 4.133 4.320 0.000 0.000 0.217 123 A C 1.935 179.570 177.584 0.086 0.000 1.181 123 A CA 1.760 53.831 52.037 0.057 0.000 0.623 123 A CB -0.534 18.497 19.000 0.052 0.000 0.818 123 A HN 0.536 nan 8.150 nan 0.000 0.443 124 E N -0.528 119.752 120.200 0.133 0.000 2.058 124 E HA -0.203 4.147 4.350 0.000 0.000 0.194 124 E C 2.368 179.009 176.600 0.068 0.000 0.997 124 E CA 1.238 57.767 56.400 0.215 0.000 0.801 124 E CB -0.170 29.759 29.700 0.380 0.000 0.746 124 E HN 0.511 nan 8.360 nan 0.000 0.450 125 R N 0.680 121.198 120.500 0.029 0.000 2.096 125 R HA -0.107 4.233 4.340 0.000 0.000 0.235 125 R C 2.396 178.662 176.300 -0.056 0.000 1.127 125 R CA 0.909 56.967 56.100 -0.070 0.000 0.968 125 R CB -0.168 30.106 30.300 -0.042 0.000 0.861 125 R HN 0.040 nan 8.270 nan 0.000 0.440 126 K N 1.003 121.397 120.400 -0.010 0.000 2.026 126 K HA -0.181 4.139 4.320 0.000 0.000 0.208 126 K C 2.034 178.634 176.600 -0.001 0.000 1.048 126 K CA 1.283 57.569 56.287 -0.001 0.000 0.929 126 K CB 0.041 32.550 32.500 0.014 0.000 0.713 126 K HN 0.151 nan 8.250 nan 0.000 0.439 127 E N 0.473 120.683 120.200 0.017 0.000 2.031 127 E HA -0.200 4.150 4.350 0.000 0.000 0.193 127 E C 2.080 178.666 176.600 -0.024 0.000 0.994 127 E CA 1.032 57.454 56.400 0.036 0.000 0.800 127 E CB -0.017 29.755 29.700 0.120 0.000 0.752 127 E HN 0.149 nan 8.360 nan 0.000 0.447 128 L N -0.098 121.035 121.223 -0.150 0.000 2.156 128 L HA 0.070 4.410 4.340 0.000 0.000 0.208 128 L C 1.131 177.901 176.870 -0.166 0.000 1.095 128 L CA 1.821 56.426 54.840 -0.392 0.000 0.770 128 L CB -0.105 41.430 42.059 -0.873 0.000 0.914 128 L HN 0.372 nan 8.230 nan 0.000 0.439 129 G N -0.082 108.665 108.800 -0.088 0.000 2.325 129 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 129 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 129 G C -0.123 174.785 174.900 0.014 0.000 1.108 129 G CA 0.115 45.218 45.100 0.005 0.000 0.881 129 G HN 0.257 nan 8.290 nan 0.000 0.494 130 L N 1.551 122.729 121.223 -0.076 0.000 2.290 130 L HA 0.440 4.780 4.340 0.000 0.000 0.284 130 L C -1.142 175.708 176.870 -0.033 0.000 1.078 130 L CA -1.934 52.864 54.840 -0.070 0.000 0.815 130 L CB 1.031 42.947 42.059 -0.238 0.000 1.162 130 L HN 0.117 nan 8.230 nan 0.000 0.435 131 P HA 0.126 nan 4.420 nan 0.000 0.281 131 P C -0.534 176.768 177.300 0.003 0.000 1.249 131 P CA -0.476 62.630 63.100 0.010 0.000 0.810 131 P CB 1.515 33.226 31.700 0.018 0.000 1.008 132 D N -0.325 120.072 120.400 -0.004 0.000 2.224 132 D HA -0.028 4.612 4.640 0.000 0.000 0.205 132 D C 0.896 177.195 176.300 -0.003 0.000 0.965 132 D CA 1.355 55.351 54.000 -0.007 0.000 0.852 132 D CB 0.318 41.113 40.800 -0.008 0.000 0.947 132 D HN 0.510 nan 8.370 nan 0.000 0.494 133 S N -0.795 114.905 115.700 -0.001 0.000 2.651 133 S HA 0.644 5.114 4.470 0.000 0.000 0.279 133 S C -0.877 173.718 174.600 -0.009 0.000 1.148 133 S CA -0.990 57.207 58.200 -0.004 0.000 0.837 133 S CB 1.952 65.145 63.200 -0.013 0.000 1.138 133 S HN -0.022 nan 8.310 nan 0.000 0.478 134 L N 1.166 122.375 121.223 -0.024 0.000 2.329 134 L HA 0.605 4.945 4.340 0.000 0.000 0.279 134 L C 0.107 176.944 176.870 -0.056 0.000 1.014 134 L CA -0.624 54.185 54.840 -0.051 0.000 0.814 134 L CB 1.684 43.694 42.059 -0.082 0.000 1.257 134 L HN 0.755 nan 8.230 nan 0.000 0.424 135 E N 0.810 120.974 120.200 -0.059 0.000 2.292 135 E HA 0.492 4.842 4.350 0.000 0.000 0.258 135 E C 0.645 177.206 176.600 -0.064 0.000 1.115 135 E CA 0.075 56.443 56.400 -0.053 0.000 0.929 135 E CB 0.970 30.646 29.700 -0.039 0.000 1.161 135 E HN 0.797 nan 8.360 nan 0.000 0.453 136 G N 0.256 109.022 108.800 -0.056 0.000 2.147 136 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 136 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 136 G C 0.434 175.290 174.900 -0.073 0.000 1.005 136 G CA -0.166 44.900 45.100 -0.057 0.000 0.713 136 G HN 0.712 nan 8.290 nan 0.000 0.515 137 G N -0.184 108.560 108.800 -0.094 0.000 2.441 137 G HA2 0.484 4.444 3.960 0.000 0.000 0.243 137 G HA3 0.484 4.444 3.960 0.000 0.000 0.243 137 G C 0.420 175.230 174.900 -0.150 0.000 1.281 137 G CA 0.784 45.820 45.100 -0.107 0.000 0.854 137 G HN 0.678 nan 8.290 nan 0.000 0.560 138 S N 0.471 116.115 115.700 -0.093 0.000 2.601 138 S HA 0.283 4.753 4.470 0.000 0.000 0.271 138 S C 0.020 174.566 174.600 -0.090 0.000 1.305 138 S CA -0.540 57.605 58.200 -0.092 0.000 1.022 138 S CB 0.349 63.491 63.200 -0.096 0.000 0.940 138 S HN 0.551 nan 8.310 nan 0.000 0.525 139 H N 2.001 121.069 119.070 -0.004 0.000 2.483 139 H HA 0.409 4.965 4.556 0.000 0.000 0.338 139 H C 0.045 175.362 175.328 -0.020 0.000 1.152 139 H CA -0.158 55.932 56.048 0.069 0.000 1.264 139 H CB 0.838 30.618 29.762 0.030 0.000 1.510 139 H HN 0.671 nan 8.280 nan 0.000 0.530 140 H N 0.000 119.148 119.070 0.130 0.000 2.539 140 H HA 0.000 4.556 4.556 0.000 0.000 0.296 140 H CA 0.000 56.088 56.048 0.066 0.000 1.023 140 H CB 0.000 29.785 29.762 0.038 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496