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 1vs6_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.412 176.300 0.187 0.000 1.140 1 M CA 0.000 55.485 55.300 0.308 0.000 0.988 1 M CB 0.000 32.755 32.600 0.258 0.000 1.302 2 L N 0.842 122.169 121.223 0.174 0.000 2.635 2 L HA 0.362 4.702 4.340 0.000 0.000 0.250 2 L C 0.910 177.862 176.870 0.136 0.000 1.117 2 L CA 0.592 55.505 54.840 0.122 0.000 0.834 2 L CB 0.883 42.995 42.059 0.088 0.000 1.544 2 L HN 0.666 nan 8.230 nan 0.000 0.511 3 Q N -2.667 117.192 119.800 0.098 0.000 2.015 3 Q HA 0.054 4.394 4.340 0.000 0.000 0.167 3 Q C -2.324 173.705 176.000 0.049 0.000 0.695 3 Q CA -0.112 55.746 55.803 0.092 0.000 0.805 3 Q CB -0.690 28.106 28.738 0.095 0.000 1.201 3 Q HN 0.202 nan 8.270 nan 0.000 0.370 4 P HA -0.270 nan 4.420 nan 0.000 0.015 4 P C -0.950 176.346 177.300 -0.005 0.000 0.618 4 P CA 2.131 65.243 63.100 0.019 0.000 1.034 4 P CB -0.874 30.834 31.700 0.014 0.000 1.906 5 K N -1.022 119.378 120.400 0.001 0.000 3.689 5 K HA -0.253 4.067 4.320 0.000 0.000 0.276 5 K C -0.021 176.487 176.600 -0.153 0.000 0.932 5 K CA 0.585 56.843 56.287 -0.049 0.000 0.758 5 K CB -0.613 31.871 32.500 -0.027 0.000 1.500 5 K HN 0.138 nan 8.250 nan 0.000 0.448 6 R N 1.610 122.047 120.500 -0.104 0.000 2.389 6 R HA 0.180 4.520 4.340 0.000 0.000 0.295 6 R C 0.366 176.528 176.300 -0.231 0.000 1.075 6 R CA 0.402 56.430 56.100 -0.119 0.000 1.005 6 R CB 0.591 30.878 30.300 -0.022 0.000 0.987 6 R HN 0.305 nan 8.270 nan 0.000 0.452 7 T N 3.489 117.875 114.554 -0.280 0.000 4.339 7 T HA 0.113 4.463 4.350 0.000 0.000 0.431 7 T C -0.117 174.540 174.700 -0.073 0.000 1.117 7 T CA 0.171 62.079 62.100 -0.319 0.000 1.020 7 T CB 0.074 68.826 68.868 -0.194 0.000 1.522 7 T HN 0.396 nan 8.240 nan 0.000 0.494 8 K N 1.314 121.728 120.400 0.024 0.000 2.954 8 K HA 0.304 4.624 4.320 0.000 0.000 0.171 8 K C 0.197 176.934 176.600 0.228 0.000 1.079 8 K CA -0.363 56.007 56.287 0.138 0.000 0.908 8 K CB -0.303 32.308 32.500 0.185 0.000 1.142 8 K HN 0.757 nan 8.250 nan 0.000 0.613 9 F N -0.561 119.384 119.950 -0.009 0.000 2.555 9 F HA -0.480 4.047 4.527 0.000 0.000 0.706 9 F C 0.050 175.849 175.800 -0.002 0.000 0.486 9 F CA 2.109 60.102 58.000 -0.011 0.000 0.722 9 F CB -0.739 38.254 39.000 -0.012 0.000 1.605 9 F HN 0.342 nan 8.300 nan 0.000 0.268 10 R N 0.636 120.371 120.500 -1.275 0.000 3.342 10 R HA 0.295 4.635 4.340 0.000 0.000 0.093 10 R C 1.504 177.466 176.300 -0.563 0.000 0.672 10 R CA 0.512 56.029 56.100 -0.971 0.000 0.495 10 R CB -0.574 29.054 30.300 -1.120 0.000 0.508 10 R HN 0.347 nan 8.270 nan 0.000 0.335 11 K N 2.295 122.369 120.400 -0.543 0.000 2.165 11 K HA 0.242 4.562 4.320 0.000 0.000 0.213 11 K C 0.766 177.304 176.600 -0.103 0.000 1.036 11 K CA 0.598 56.754 56.287 -0.219 0.000 0.981 11 K CB -0.578 31.826 32.500 -0.160 0.000 1.059 11 K HN 0.532 nan 8.250 nan 0.000 0.457 12 M N 2.002 121.546 119.600 -0.093 0.000 3.179 12 M HA -0.190 4.290 4.480 0.000 0.000 0.169 12 M C -1.192 175.059 176.300 -0.082 0.000 1.319 12 M CA 1.070 56.297 55.300 -0.121 0.000 0.819 12 M CB -2.301 30.333 32.600 0.056 0.000 1.251 12 M HN 0.587 nan 8.290 nan 0.000 0.673 13 H N 0.140 119.222 119.070 0.020 0.000 1.452 13 H HA -0.133 4.423 4.556 0.000 0.000 0.090 13 H C 0.521 175.844 175.328 -0.008 0.000 1.904 13 H CA 1.730 57.782 56.048 0.007 0.000 1.901 13 H CB -0.876 28.894 29.762 0.014 0.000 2.257 13 H HN 0.975 nan 8.280 nan 0.000 0.961 14 K N -0.919 119.564 120.400 0.138 0.000 2.286 14 K HA 0.443 4.763 4.320 0.000 0.000 0.257 14 K C -0.108 176.484 176.600 -0.013 0.000 1.719 14 K CA 0.339 56.641 56.287 0.025 0.000 0.795 14 K CB 0.172 32.662 32.500 -0.016 0.000 1.402 14 K HN 0.921 nan 8.250 nan 0.000 0.401 15 G N 1.082 109.873 108.800 -0.014 0.000 3.111 15 G HA2 0.660 4.620 3.960 0.000 0.000 0.158 15 G HA3 0.660 4.620 3.960 0.000 0.000 0.158 15 G C -0.935 173.946 174.900 -0.032 0.000 1.161 15 G CA -0.088 44.991 45.100 -0.035 0.000 1.025 15 G HN 0.636 nan 8.290 nan 0.000 0.619 16 R N -1.417 119.065 120.500 -0.031 0.000 3.286 16 R HA -0.183 4.157 4.340 0.000 0.000 0.524 16 R C -0.365 175.928 176.300 -0.011 0.000 0.855 16 R CA 0.908 56.997 56.100 -0.019 0.000 1.580 16 R CB -0.977 29.319 30.300 -0.007 0.000 2.083 16 R HN 0.660 nan 8.270 nan 0.000 0.541 17 N N 0.116 118.816 118.700 -0.001 0.000 1.784 17 N HA 0.460 5.200 4.740 0.000 0.000 0.206 17 N C -0.513 175.014 175.510 0.027 0.000 1.201 17 N CA 0.598 53.653 53.050 0.009 0.000 1.029 17 N CB 0.290 38.782 38.487 0.009 0.000 1.344 17 N HN 0.577 nan 8.380 nan 0.000 0.412 18 R N -1.354 119.165 120.500 0.032 0.000 2.962 18 R HA 0.758 5.098 4.340 0.000 0.000 0.256 18 R C -0.948 175.371 176.300 0.032 0.000 1.199 18 R CA -0.972 55.154 56.100 0.043 0.000 1.012 18 R CB 0.380 30.715 30.300 0.058 0.000 1.289 18 R HN 0.551 nan 8.270 nan 0.000 0.462 19 G N 0.225 109.044 108.800 0.032 0.000 2.326 19 G HA2 0.291 4.251 3.960 0.000 0.000 0.299 19 G HA3 0.291 4.251 3.960 0.000 0.000 0.299 19 G C -1.514 173.399 174.900 0.021 0.000 1.643 19 G CA -0.909 44.205 45.100 0.022 0.000 0.916 19 G HN 0.326 nan 8.290 nan 0.000 0.700 20 L N 0.811 122.042 121.223 0.014 0.000 2.277 20 L HA 0.976 5.316 4.340 0.000 0.000 0.254 20 L C 0.872 177.745 176.870 0.005 0.000 1.044 20 L CA -0.311 54.535 54.840 0.009 0.000 0.842 20 L CB 1.905 43.966 42.059 0.004 0.000 1.422 20 L HN 1.139 nan 8.230 nan 0.000 0.422 21 A N 0.014 122.835 122.820 0.002 0.000 1.708 21 A HA 0.348 4.668 4.320 0.000 0.000 0.168 21 A C -1.136 176.444 177.584 -0.006 0.000 1.463 21 A CA -0.028 52.008 52.037 -0.001 0.000 2.387 21 A CB 0.642 19.642 19.000 0.001 0.000 2.618 21 A HN 0.562 nan 8.150 nan 0.000 1.169 22 Q N 0.289 120.085 119.800 -0.007 0.000 2.413 22 Q HA 0.530 4.870 4.340 0.000 0.000 0.276 22 Q C -0.064 175.928 176.000 -0.014 0.000 1.099 22 Q CA -0.176 55.620 55.803 -0.012 0.000 0.814 22 Q CB 1.919 30.649 28.738 -0.012 0.000 1.379 22 Q HN 0.882 nan 8.270 nan 0.000 0.436 23 G N 0.002 108.790 108.800 -0.021 0.000 2.651 23 G HA2 0.290 4.250 3.960 0.000 0.000 0.260 23 G HA3 0.290 4.250 3.960 0.000 0.000 0.260 23 G C -0.189 174.696 174.900 -0.024 0.000 1.216 23 G CA 0.241 45.326 45.100 -0.025 0.000 0.913 23 G HN 0.529 nan 8.290 nan 0.000 0.535 24 T N -0.572 113.965 114.554 -0.027 0.000 4.047 24 T HA 0.358 4.708 4.350 0.000 0.000 0.286 24 T C -0.892 173.789 174.700 -0.033 0.000 0.945 24 T CA -0.371 61.714 62.100 -0.025 0.000 1.079 24 T CB -0.537 68.323 68.868 -0.013 0.000 1.094 24 T HN 0.561 nan 8.240 nan 0.000 0.492 25 D N -1.256 119.116 120.400 -0.047 0.000 2.677 25 D HA 0.668 5.308 4.640 0.000 0.000 0.298 25 D C 0.110 176.367 176.300 -0.072 0.000 1.250 25 D CA -0.601 53.364 54.000 -0.058 0.000 0.888 25 D CB 2.002 42.765 40.800 -0.062 0.000 1.397 25 D HN 0.045 nan 8.370 nan 0.000 0.461 26 V N -0.852 119.015 119.914 -0.080 0.000 5.259 26 V HA 0.638 4.758 4.120 0.000 0.000 0.136 26 V C -0.083 175.950 176.094 -0.102 0.000 0.888 26 V CA -0.137 62.109 62.300 -0.090 0.000 1.412 26 V CB 0.896 32.670 31.823 -0.082 0.000 2.358 26 V HN 0.518 nan 8.190 nan 0.000 0.398 27 S N -1.735 113.919 115.700 -0.077 0.000 2.672 27 S HA 0.690 5.160 4.470 0.000 0.000 0.271 27 S C -1.822 172.827 174.600 0.081 0.000 1.171 27 S CA -0.290 57.876 58.200 -0.056 0.000 0.817 27 S CB 1.791 64.941 63.200 -0.083 0.000 1.150 27 S HN 0.544 nan 8.310 nan 0.000 0.478 28 F N 0.430 120.302 119.950 -0.130 0.000 2.481 28 F HA 0.437 4.964 4.527 0.000 0.000 0.388 28 F C 0.258 176.080 175.800 0.036 0.000 1.418 28 F CA 0.161 58.137 58.000 -0.040 0.000 1.053 28 F CB -0.150 38.831 39.000 -0.033 0.000 1.831 28 F HN 0.791 nan 8.300 nan 0.000 0.483 29 G N 0.327 109.168 108.800 0.067 0.000 3.645 29 G HA2 0.255 4.215 3.960 0.000 0.000 0.122 29 G HA3 0.255 4.215 3.960 0.000 0.000 0.122 29 G C 0.357 175.307 174.900 0.083 0.000 1.252 29 G CA 0.758 45.872 45.100 0.023 0.000 1.225 29 G HN 0.556 nan 8.290 nan 0.000 0.541 30 S N -1.277 114.486 115.700 0.104 0.000 5.433 30 S HA 0.403 4.873 4.470 0.000 0.000 0.146 30 S C -0.098 174.607 174.600 0.174 0.000 1.105 30 S CA 0.166 58.459 58.200 0.155 0.000 1.385 30 S CB 0.285 63.602 63.200 0.196 0.000 1.966 30 S HN 0.967 nan 8.310 nan 0.000 0.575 31 F N 2.905 122.898 119.950 0.072 0.000 2.440 31 F HA 0.815 5.342 4.527 0.000 0.000 0.328 31 F C 0.171 175.979 175.800 0.013 0.000 1.070 31 F CA 0.540 58.570 58.000 0.050 0.000 1.011 31 F CB 1.695 40.741 39.000 0.077 0.000 1.226 31 F HN 0.662 nan 8.300 nan 0.000 0.491 32 G N 3.311 111.343 108.800 -1.281 0.000 2.690 32 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 32 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 32 G C -2.253 172.049 174.900 -0.997 0.000 1.403 32 G CA -0.799 43.793 45.100 -0.847 0.000 0.864 32 G HN 0.783 nan 8.290 nan 0.000 0.480 33 L N 1.839 122.802 121.223 -0.434 0.000 2.556 33 L HA 0.317 4.657 4.340 0.000 0.000 0.243 33 L C 0.113 176.881 176.870 -0.171 0.000 1.331 33 L CA -0.805 53.894 54.840 -0.235 0.000 0.927 33 L CB 0.809 42.849 42.059 -0.032 0.000 1.219 33 L HN 0.275 nan 8.230 nan 0.000 0.490 34 K N 1.189 121.473 120.400 -0.193 0.000 2.473 34 K HA -0.025 4.295 4.320 0.000 0.000 0.277 34 K C 0.939 177.479 176.600 -0.100 0.000 1.052 34 K CA 0.381 56.583 56.287 -0.141 0.000 1.114 34 K CB 1.305 33.724 32.500 -0.135 0.000 0.869 34 K HN 0.599 nan 8.250 nan 0.000 0.481 35 A N 4.313 127.084 122.820 -0.082 0.000 1.827 35 A HA -0.131 4.189 4.320 0.000 0.000 0.215 35 A C 0.656 178.210 177.584 -0.049 0.000 1.212 35 A CA 1.773 53.776 52.037 -0.056 0.000 0.624 35 A CB -0.897 18.072 19.000 -0.052 0.000 0.853 35 A HN 1.243 nan 8.150 nan 0.000 0.450 36 V N -4.458 115.426 119.914 -0.050 0.000 3.605 36 V HA 0.295 4.415 4.120 0.000 0.000 0.515 36 V C 0.183 176.257 176.094 -0.033 0.000 0.682 36 V CA 0.005 62.278 62.300 -0.044 0.000 2.069 36 V CB -1.634 30.158 31.823 -0.051 0.000 2.488 36 V HN 2.925 nan 8.190 nan 0.000 0.512 37 G N 3.603 112.386 108.800 -0.029 0.000 3.429 37 G HA2 -0.090 3.870 3.960 0.000 0.000 0.605 37 G HA3 -0.090 3.870 3.960 0.000 0.000 0.605 37 G C -0.230 174.654 174.900 -0.027 0.000 0.973 37 G CA 0.396 45.482 45.100 -0.025 0.000 0.774 37 G HN 1.961 nan 8.290 nan 0.000 0.422 38 R N 0.926 121.410 120.500 -0.028 0.000 2.811 38 R HA 0.518 4.858 4.340 0.000 0.000 0.265 38 R C 1.294 177.568 176.300 -0.042 0.000 1.026 38 R CA 1.827 57.909 56.100 -0.030 0.000 1.142 38 R CB 0.370 30.655 30.300 -0.025 0.000 1.027 38 R HN 1.860 nan 8.270 nan 0.000 0.465 39 G N 0.771 109.541 108.800 -0.050 0.000 2.360 39 G HA2 0.254 4.214 3.960 0.000 0.000 0.276 39 G HA3 0.254 4.214 3.960 0.000 0.000 0.276 39 G C -1.863 172.984 174.900 -0.089 0.000 1.256 39 G CA -0.781 44.269 45.100 -0.082 0.000 0.890 39 G HN 0.676 nan 8.290 nan 0.000 0.486 40 R N -0.538 119.874 120.500 -0.148 0.000 2.522 40 R HA 0.593 4.933 4.340 0.000 0.000 0.273 40 R C -1.085 175.097 176.300 -0.195 0.000 1.133 40 R CA -0.960 55.060 56.100 -0.134 0.000 0.969 40 R CB 1.063 31.290 30.300 -0.121 0.000 1.235 40 R HN 0.482 nan 8.270 nan 0.000 0.433 41 L N 2.325 123.503 121.223 -0.075 0.000 2.416 41 L HA 0.169 4.509 4.340 0.000 0.000 0.272 41 L C 1.414 178.298 176.870 0.024 0.000 1.161 41 L CA -0.194 54.620 54.840 -0.044 0.000 0.845 41 L CB 1.416 43.485 42.059 0.016 0.000 1.119 41 L HN 0.887 nan 8.230 nan 0.000 0.464 42 T N 2.036 116.611 114.554 0.036 0.000 3.284 42 T HA 0.131 4.481 4.350 0.000 0.000 0.252 42 T C 1.303 176.209 174.700 0.344 0.000 1.144 42 T CA 0.819 63.128 62.100 0.349 0.000 1.021 42 T CB -0.290 68.763 68.868 0.309 0.000 0.984 42 T HN 0.869 nan 8.240 nan 0.000 0.545 43 A N 1.745 124.699 122.820 0.223 0.000 1.344 43 A HA -0.375 3.945 4.320 0.000 0.000 0.222 43 A C 1.756 179.417 177.584 0.128 0.000 0.364 43 A CA 2.289 54.431 52.037 0.175 0.000 1.096 43 A CB -2.068 17.060 19.000 0.213 0.000 1.468 43 A HN 0.591 nan 8.150 nan 0.000 0.722 44 R N -0.361 120.225 120.500 0.143 0.000 2.261 44 R HA -0.242 4.098 4.340 0.000 0.000 0.236 44 R C 2.080 178.429 176.300 0.081 0.000 1.141 44 R CA 2.273 58.434 56.100 0.102 0.000 1.001 44 R CB -0.186 30.182 30.300 0.114 0.000 0.866 44 R HN 0.717 nan 8.270 nan 0.000 0.468 45 Q N 0.770 120.620 119.800 0.084 0.000 2.049 45 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 45 Q C 1.900 177.928 176.000 0.046 0.000 0.971 45 Q CA 1.601 57.434 55.803 0.051 0.000 0.833 45 Q CB -0.115 28.643 28.738 0.034 0.000 0.896 45 Q HN 0.452 nan 8.270 nan 0.000 0.434 46 I N 0.615 121.218 120.570 0.055 0.000 2.315 46 I HA -0.283 3.887 4.170 0.000 0.000 0.251 46 I C 2.146 178.297 176.117 0.057 0.000 1.125 46 I CA 1.493 62.824 61.300 0.053 0.000 1.392 46 I CB -0.310 37.724 38.000 0.057 0.000 1.065 46 I HN 0.278 nan 8.210 nan 0.000 0.424 47 E N 1.628 121.862 120.200 0.056 0.000 2.047 47 E HA -0.177 4.173 4.350 0.000 0.000 0.191 47 E C 2.152 178.778 176.600 0.044 0.000 0.987 47 E CA 1.708 58.138 56.400 0.051 0.000 0.799 47 E CB -0.210 29.518 29.700 0.046 0.000 0.752 47 E HN 0.392 nan 8.360 nan 0.000 0.449 48 A N 0.598 123.441 122.820 0.038 0.000 2.019 48 A HA 0.001 4.321 4.320 0.000 0.000 0.219 48 A C 2.356 179.957 177.584 0.028 0.000 1.164 48 A CA 1.917 53.970 52.037 0.026 0.000 0.644 48 A CB -0.825 18.184 19.000 0.016 0.000 0.805 48 A HN 0.390 nan 8.150 nan 0.000 0.449 49 A N 0.043 122.886 122.820 0.039 0.000 1.854 49 A HA -0.037 4.283 4.320 0.000 0.000 0.214 49 A C 2.176 179.800 177.584 0.067 0.000 1.192 49 A CA 1.897 53.965 52.037 0.052 0.000 0.611 49 A CB -0.454 18.582 19.000 0.061 0.000 0.832 49 A HN 0.455 nan 8.150 nan 0.000 0.442 50 R N 0.345 120.886 120.500 0.069 0.000 2.070 50 R HA -0.068 4.272 4.340 0.000 0.000 0.233 50 R C 2.114 178.453 176.300 0.065 0.000 1.137 50 R CA 2.031 58.176 56.100 0.076 0.000 0.945 50 R CB -0.803 29.542 30.300 0.074 0.000 0.845 50 R HN 0.516 nan 8.270 nan 0.000 0.430 51 R N -0.374 120.156 120.500 0.051 0.000 2.170 51 R HA -0.108 4.232 4.340 0.000 0.000 0.242 51 R C 1.869 178.194 176.300 0.040 0.000 1.145 51 R CA 1.481 57.605 56.100 0.041 0.000 0.984 51 R CB -0.334 29.986 30.300 0.032 0.000 0.869 51 R HN 0.376 nan 8.270 nan 0.000 0.455 52 A N -0.213 122.633 122.820 0.043 0.000 2.220 52 A HA 0.095 4.415 4.320 0.000 0.000 0.211 52 A C 1.554 179.170 177.584 0.054 0.000 1.176 52 A CA -0.080 51.980 52.037 0.038 0.000 0.834 52 A CB 0.077 19.092 19.000 0.025 0.000 0.868 52 A HN 0.161 nan 8.150 nan 0.000 0.488 53 M N 1.753 121.402 119.600 0.081 0.000 2.686 53 M HA 0.062 4.542 4.480 0.000 0.000 0.216 53 M C -0.651 175.742 176.300 0.155 0.000 1.221 53 M CA 0.664 56.039 55.300 0.125 0.000 0.992 53 M CB -0.212 32.490 32.600 0.170 0.000 1.739 53 M HN 0.341 nan 8.290 nan 0.000 0.461 54 T N -2.656 111.957 114.554 0.097 0.000 3.888 54 T HA 0.223 4.573 4.350 0.000 0.000 0.274 54 T C -0.059 174.673 174.700 0.053 0.000 0.639 54 T CA -0.905 61.249 62.100 0.090 0.000 1.047 54 T CB 0.493 69.406 68.868 0.076 0.000 1.111 54 T HN 0.342 nan 8.240 nan 0.000 0.497 55 R N 1.200 121.725 120.500 0.042 0.000 2.428 55 R HA 0.505 4.845 4.340 0.000 0.000 0.193 55 R C 1.657 177.969 176.300 0.020 0.000 0.852 55 R CA 0.940 57.055 56.100 0.026 0.000 1.055 55 R CB -0.315 29.995 30.300 0.018 0.000 1.343 55 R HN 0.497 nan 8.270 nan 0.000 0.655 56 A N 1.419 124.250 122.820 0.019 0.000 1.859 56 A HA 0.265 4.585 4.320 0.000 0.000 0.212 56 A C 0.722 178.319 177.584 0.021 0.000 1.238 56 A CA 0.660 52.704 52.037 0.012 0.000 0.613 56 A CB -0.405 18.594 19.000 -0.000 0.000 0.904 56 A HN 0.032 nan 8.150 nan 0.000 0.457 57 V N 1.551 121.485 119.914 0.035 0.000 2.644 57 V HA 0.174 4.294 4.120 0.000 0.000 0.295 57 V C 0.374 176.500 176.094 0.053 0.000 1.053 57 V CA -0.785 61.542 62.300 0.046 0.000 0.987 57 V CB 1.285 33.148 31.823 0.066 0.000 1.006 57 V HN 0.508 nan 8.190 nan 0.000 0.472 58 K N 2.392 122.815 120.400 0.038 0.000 2.218 58 K HA 0.000 4.320 4.320 0.000 0.000 0.250 58 K C 0.756 177.375 176.600 0.030 0.000 1.024 58 K CA -0.126 56.178 56.287 0.028 0.000 0.842 58 K CB 0.127 32.638 32.500 0.018 0.000 1.041 58 K HN 0.360 nan 8.250 nan 0.000 0.522 59 R N 1.271 121.778 120.500 0.013 0.000 2.395 59 R HA -0.039 4.301 4.340 0.000 0.000 0.202 59 R C 0.291 176.573 176.300 -0.031 0.000 1.088 59 R CA 0.562 56.659 56.100 -0.006 0.000 1.090 59 R CB -0.622 29.672 30.300 -0.010 0.000 0.876 59 R HN 0.347 nan 8.270 nan 0.000 0.477 60 Q N 0.164 119.958 119.800 -0.010 0.000 2.540 60 Q HA 0.217 4.557 4.340 0.000 0.000 0.256 60 Q C 0.496 176.453 176.000 -0.072 0.000 1.084 60 Q CA 1.320 57.112 55.803 -0.018 0.000 0.956 60 Q CB 0.384 29.133 28.738 0.019 0.000 1.303 60 Q HN 0.485 nan 8.270 nan 0.000 0.509 61 G N 1.650 110.404 108.800 -0.077 0.000 3.137 61 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 61 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 61 G C -0.753 174.003 174.900 -0.241 0.000 0.988 61 G CA -0.368 44.638 45.100 -0.157 0.000 0.789 61 G HN 0.449 nan 8.290 nan 0.000 0.544 62 K N 1.090 121.397 120.400 -0.155 0.000 2.166 62 K HA 0.327 4.647 4.320 0.000 0.000 0.273 62 K C 0.873 177.396 176.600 -0.128 0.000 1.095 62 K CA -0.427 55.793 56.287 -0.113 0.000 0.985 62 K CB 0.085 32.555 32.500 -0.049 0.000 1.172 62 K HN 0.688 nan 8.250 nan 0.000 0.401 63 I N 4.093 124.552 120.570 -0.185 0.000 2.452 63 I HA 0.273 4.443 4.170 0.000 0.000 0.287 63 I C -1.377 174.821 176.117 0.134 0.000 1.079 63 I CA -0.225 60.998 61.300 -0.128 0.000 1.387 63 I CB 0.182 38.083 38.000 -0.166 0.000 1.404 63 I HN 0.570 nan 8.210 nan 0.000 0.522 64 W N 9.750 131.029 121.300 -0.036 0.000 2.835 64 W HA 0.472 5.132 4.660 0.000 0.000 0.326 64 W C -1.517 175.021 176.519 0.032 0.000 1.024 64 W CA -1.752 55.594 57.345 0.002 0.000 1.267 64 W CB 0.802 30.250 29.460 -0.021 0.000 1.267 64 W HN 0.500 nan 8.180 nan 0.000 0.412 65 I N 3.970 124.603 120.570 0.105 0.000 2.385 65 I HA 0.621 4.791 4.170 0.000 0.000 0.294 65 I C 0.353 176.299 176.117 -0.284 0.000 0.988 65 I CA -0.990 60.232 61.300 -0.130 0.000 1.265 65 I CB 1.481 39.476 38.000 -0.009 0.000 1.388 65 I HN 0.501 nan 8.210 nan 0.000 0.480 66 R N 5.330 125.536 120.500 -0.490 0.000 2.664 66 R HA 0.691 5.031 4.340 0.000 0.000 0.281 66 R C -1.395 174.530 176.300 -0.626 0.000 1.383 66 R CA -0.624 55.154 56.100 -0.537 0.000 1.563 66 R CB 1.146 31.123 30.300 -0.538 0.000 1.131 66 R HN 0.557 nan 8.270 nan 0.000 0.599 67 V N 3.610 122.983 119.914 -0.902 0.000 2.711 67 V HA 0.592 4.712 4.120 0.000 0.000 0.304 67 V C -1.904 173.700 176.094 -0.817 0.000 1.097 67 V CA -0.779 61.132 62.300 -0.649 0.000 0.906 67 V CB 1.726 33.381 31.823 -0.280 0.000 1.015 67 V HN 0.521 nan 8.190 nan 0.000 0.427 68 F N 8.075 128.077 119.950 0.087 0.000 2.507 68 F HA 0.683 5.210 4.527 0.000 0.000 0.328 68 F C -1.101 174.760 175.800 0.101 0.000 1.136 68 F CA -1.952 56.107 58.000 0.098 0.000 0.930 68 F CB 1.296 40.359 39.000 0.105 0.000 1.166 68 F HN 0.444 nan 8.300 nan 0.000 0.436 69 P HA -0.072 nan 4.420 nan 0.000 0.230 69 P C -0.548 176.895 177.300 0.239 0.000 1.291 69 P CA 0.604 63.846 63.100 0.236 0.000 0.702 69 P CB 0.135 31.983 31.700 0.246 0.000 0.903 70 D N -1.918 118.649 120.400 0.277 0.000 3.948 70 D HA -0.033 4.607 4.640 0.000 0.000 0.244 70 D C -1.297 175.118 176.300 0.192 0.000 1.039 70 D CA 0.614 54.764 54.000 0.250 0.000 1.099 70 D CB -1.628 39.289 40.800 0.195 0.000 0.877 70 D HN 0.636 nan 8.370 nan 0.000 0.401 71 K N 0.830 121.331 120.400 0.168 0.000 2.642 71 K HA 0.350 4.670 4.320 0.000 0.000 0.229 71 K C -3.018 173.503 176.600 -0.132 0.000 1.576 71 K CA -0.923 55.392 56.287 0.048 0.000 0.768 71 K CB -0.558 32.003 32.500 0.102 0.000 1.363 71 K HN 0.145 nan 8.250 nan 0.000 0.443 72 P HA -0.006 nan 4.420 nan 0.000 0.268 72 P C 0.180 177.281 177.300 -0.332 0.000 1.189 72 P CA -0.139 62.615 63.100 -0.576 0.000 0.771 72 P CB 0.514 31.955 31.700 -0.432 0.000 0.822 73 I N -0.251 120.095 120.570 -0.373 0.000 3.345 73 I HA 0.077 4.247 4.170 0.000 0.000 0.258 73 I C 0.180 176.148 176.117 -0.247 0.000 1.134 73 I CA 1.255 62.373 61.300 -0.304 0.000 1.457 73 I CB -0.538 37.164 38.000 -0.496 0.000 1.425 73 I HN 0.415 nan 8.210 nan 0.000 0.461 74 T N 1.353 115.755 114.554 -0.254 0.000 0.541 74 T HA -0.110 4.240 4.350 0.000 0.000 0.774 74 T C -0.446 174.154 174.700 -0.167 0.000 0.992 74 T CA -0.120 61.873 62.100 -0.177 0.000 4.077 74 T CB -0.346 68.444 68.868 -0.130 0.000 2.303 74 T HN 0.410 nan 8.240 nan 0.000 0.398 75 E N 0.463 120.588 120.200 -0.125 0.000 2.449 75 E HA 0.549 4.899 4.350 0.000 0.000 0.278 75 E C -1.007 175.554 176.600 -0.066 0.000 0.992 75 E CA -1.127 55.212 56.400 -0.102 0.000 0.807 75 E CB 2.032 31.665 29.700 -0.112 0.000 1.350 75 E HN 0.436 nan 8.360 nan 0.000 0.462 76 K N 1.664 122.034 120.400 -0.049 0.000 2.323 76 K HA 0.431 4.751 4.320 0.000 0.000 0.259 76 K C -2.233 174.351 176.600 -0.027 0.000 0.947 76 K CA -1.553 54.713 56.287 -0.035 0.000 0.819 76 K CB 1.594 34.078 32.500 -0.027 0.000 1.109 76 K HN 0.257 nan 8.250 nan 0.000 0.429 77 P HA 0.052 nan 4.420 nan 0.000 0.321 77 P C 0.097 177.390 177.300 -0.012 0.000 1.338 77 P CA -0.313 62.776 63.100 -0.017 0.000 0.764 77 P CB 0.402 32.092 31.700 -0.016 0.000 1.641 78 L N -0.941 120.277 121.223 -0.009 0.000 2.862 78 L HA 0.328 4.668 4.340 0.000 0.000 0.240 78 L C 0.639 177.506 176.870 -0.006 0.000 1.283 78 L CA -0.444 54.392 54.840 -0.006 0.000 1.117 78 L CB -1.238 40.819 42.059 -0.004 0.000 1.444 78 L HN 0.195 nan 8.230 nan 0.000 0.456 79 A N -0.502 122.313 122.820 -0.008 0.000 2.269 79 A HA 0.593 4.913 4.320 0.000 0.000 0.327 79 A C 1.059 178.639 177.584 -0.007 0.000 1.112 79 A CA -0.560 51.472 52.037 -0.008 0.000 0.865 79 A CB 1.101 20.095 19.000 -0.010 0.000 1.227 79 A HN -0.035 nan 8.150 nan 0.000 0.498 80 V N 0.621 120.531 119.914 -0.007 0.000 2.284 80 V HA -0.085 4.035 4.120 0.000 0.000 0.213 80 V C 0.997 177.087 176.094 -0.007 0.000 0.958 80 V CA 2.195 64.492 62.300 -0.006 0.000 1.018 80 V CB -0.847 30.973 31.823 -0.005 0.000 0.661 80 V HN 1.143 nan 8.190 nan 0.000 0.482 81 R N -1.175 119.321 120.500 -0.008 0.000 2.446 81 R HA 0.118 4.458 4.340 0.000 0.000 0.194 81 R C -0.557 175.738 176.300 -0.009 0.000 1.204 81 R CA -0.305 55.789 56.100 -0.009 0.000 0.763 81 R CB -0.895 29.400 30.300 -0.008 0.000 1.430 81 R HN 0.255 nan 8.270 nan 0.000 0.339 82 M N 1.085 120.679 119.600 -0.010 0.000 2.691 82 M HA 0.131 4.611 4.480 0.000 0.000 0.227 82 M C 1.124 177.418 176.300 -0.011 0.000 1.120 82 M CA 1.051 56.346 55.300 -0.009 0.000 1.034 82 M CB -0.571 32.024 32.600 -0.009 0.000 1.675 82 M HN 0.917 nan 8.290 nan 0.000 0.514 83 G N 1.895 110.688 108.800 -0.012 0.000 2.390 83 G HA2 -0.320 3.640 3.960 0.000 0.000 0.299 83 G HA3 -0.320 3.640 3.960 0.000 0.000 0.299 83 G C 0.874 175.765 174.900 -0.016 0.000 1.002 83 G CA 1.126 46.218 45.100 -0.014 0.000 0.979 83 G HN 0.551 nan 8.290 nan 0.000 0.513 84 K N -0.579 119.810 120.400 -0.018 0.000 2.325 84 K HA 0.510 4.830 4.320 0.000 0.000 0.203 84 K C 1.238 177.823 176.600 -0.026 0.000 1.128 84 K CA 0.312 56.588 56.287 -0.019 0.000 0.931 84 K CB 0.602 33.092 32.500 -0.017 0.000 1.125 84 K HN 1.529 nan 8.250 nan 0.000 0.487 85 G N 2.359 111.141 108.800 -0.030 0.000 3.434 85 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 85 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 85 G C -0.731 174.144 174.900 -0.042 0.000 1.099 85 G CA -0.715 44.361 45.100 -0.041 0.000 0.931 85 G HN -0.043 nan 8.290 nan 0.000 0.520 86 K N 1.377 121.750 120.400 -0.046 0.000 3.065 86 K HA 0.599 4.919 4.320 0.000 0.000 0.355 86 K C 2.190 178.760 176.600 -0.051 0.000 1.026 86 K CA 0.745 57.006 56.287 -0.043 0.000 1.177 86 K CB -0.667 31.809 32.500 -0.041 0.000 1.076 86 K HN 0.962 nan 8.250 nan 0.000 0.456 87 G N -0.331 108.439 108.800 -0.050 0.000 2.466 87 G HA2 -0.068 3.892 3.960 0.000 0.000 0.204 87 G HA3 -0.068 3.892 3.960 0.000 0.000 0.204 87 G C 0.270 175.119 174.900 -0.084 0.000 1.600 87 G CA 0.641 45.709 45.100 -0.053 0.000 1.038 87 G HN 0.567 nan 8.290 nan 0.000 0.515 88 N N -2.870 115.778 118.700 -0.087 0.000 2.996 88 N HA -0.051 4.689 4.740 0.000 0.000 0.319 88 N C 0.815 176.262 175.510 -0.105 0.000 1.045 88 N CA 0.367 53.326 53.050 -0.152 0.000 1.512 88 N CB 0.560 38.921 38.487 -0.211 0.000 0.896 88 N HN 0.562 nan 8.380 nan 0.000 1.366 89 V N 2.073 121.996 119.914 0.015 0.000 3.473 89 V HA -0.303 3.818 4.120 0.000 0.000 0.186 89 V C 1.113 177.262 176.094 0.092 0.000 0.493 89 V CA 2.258 64.620 62.300 0.102 0.000 1.050 89 V CB -0.928 30.917 31.823 0.036 0.000 1.180 89 V HN 0.562 nan 8.190 nan 0.000 1.120 90 E N -0.979 119.251 120.200 0.050 0.000 2.592 90 E HA 0.232 4.582 4.350 0.000 0.000 0.184 90 E C -0.285 176.427 176.600 0.187 0.000 1.056 90 E CA 0.158 56.535 56.400 -0.039 0.000 1.151 90 E CB 0.649 30.105 29.700 -0.407 0.000 1.435 90 E HN 0.585 nan 8.360 nan 0.000 0.496 91 Y N -0.515 119.723 120.300 -0.104 0.000 2.916 91 Y HA -0.177 4.373 4.550 0.000 0.000 0.095 91 Y C -1.185 174.827 175.900 0.186 0.000 2.013 91 Y CA 0.089 58.208 58.100 0.031 0.000 1.039 91 Y CB -1.380 37.115 38.460 0.057 0.000 1.689 91 Y HN 0.313 nan 8.280 nan 0.000 0.322 92 W N 4.198 125.558 121.300 0.099 0.000 2.318 92 W HA 0.517 5.177 4.660 0.000 0.000 0.362 92 W C 0.194 176.759 176.519 0.076 0.000 0.978 92 W CA -1.099 56.291 57.345 0.075 0.000 1.509 92 W CB 0.140 29.622 29.460 0.037 0.000 1.437 92 W HN 0.307 nan 8.180 nan 0.000 0.361 93 V N 2.737 122.824 119.914 0.288 0.000 2.814 93 V HA 0.378 4.498 4.120 0.000 0.000 0.307 93 V C 0.446 176.616 176.094 0.126 0.000 1.089 93 V CA -0.455 61.958 62.300 0.187 0.000 1.212 93 V CB 0.277 32.185 31.823 0.142 0.000 0.912 93 V HN 0.507 nan 8.190 nan 0.000 0.497 94 A N 7.238 130.121 122.820 0.105 0.000 2.310 94 A HA 0.687 5.007 4.320 0.000 0.000 0.300 94 A C -0.253 177.351 177.584 0.034 0.000 1.269 94 A CA -0.558 51.519 52.037 0.066 0.000 0.909 94 A CB -0.210 18.832 19.000 0.069 0.000 1.144 94 A HN 1.025 nan 8.150 nan 0.000 0.540 95 L N 5.055 126.282 121.223 0.007 0.000 2.415 95 L HA 0.265 4.605 4.340 0.000 0.000 0.268 95 L C 0.810 177.669 176.870 -0.020 0.000 0.984 95 L CA -0.448 54.385 54.840 -0.011 0.000 0.853 95 L CB 1.529 43.574 42.059 -0.024 0.000 1.215 95 L HN 0.825 nan 8.230 nan 0.000 0.419 96 I N 2.546 123.106 120.570 -0.016 0.000 2.201 96 I HA -0.071 4.099 4.170 0.000 0.000 0.233 96 I C 0.444 176.545 176.117 -0.027 0.000 1.067 96 I CA 1.710 62.998 61.300 -0.019 0.000 1.354 96 I CB 0.421 38.413 38.000 -0.013 0.000 1.108 96 I HN 0.804 nan 8.210 nan 0.000 0.411 97 Q N -0.101 119.680 119.800 -0.031 0.000 2.163 97 Q HA 0.174 4.514 4.340 0.000 0.000 0.267 97 Q C -2.086 173.885 176.000 -0.049 0.000 0.833 97 Q CA -0.797 54.982 55.803 -0.039 0.000 1.033 97 Q CB 1.036 29.752 28.738 -0.037 0.000 1.318 97 Q HN 0.379 nan 8.270 nan 0.000 0.396 98 P HA -0.027 nan 4.420 nan 0.000 0.197 98 P C 0.464 177.713 177.300 -0.085 0.000 1.076 98 P CA 1.273 64.334 63.100 -0.065 0.000 0.876 98 P CB 0.191 31.853 31.700 -0.064 0.000 0.705 99 G N 0.008 108.749 108.800 -0.098 0.000 3.305 99 G HA2 0.292 4.252 3.960 0.000 0.000 0.649 99 G HA3 0.292 4.252 3.960 0.000 0.000 0.649 99 G C -1.487 173.322 174.900 -0.152 0.000 1.255 99 G CA -0.537 44.491 45.100 -0.120 0.000 1.137 99 G HN 0.579 nan 8.290 nan 0.000 0.535 100 K N -0.496 119.810 120.400 -0.155 0.000 2.731 100 K HA 0.753 5.073 4.320 0.000 0.000 0.257 100 K C -0.404 176.092 176.600 -0.175 0.000 1.032 100 K CA -0.561 55.603 56.287 -0.206 0.000 0.983 100 K CB 1.484 33.834 32.500 -0.249 0.000 1.248 100 K HN 1.911 nan 8.250 nan 0.000 0.484 101 V N -0.766 119.053 119.914 -0.159 0.000 2.950 101 V HA 0.751 4.871 4.120 0.000 0.000 0.295 101 V C -1.945 174.161 176.094 0.020 0.000 1.297 101 V CA -0.832 61.455 62.300 -0.022 0.000 0.962 101 V CB 1.719 33.632 31.823 0.149 0.000 1.081 101 V HN 0.415 nan 8.190 nan 0.000 0.432 102 L N 4.737 126.009 121.223 0.083 0.000 2.409 102 L HA 0.579 4.919 4.340 0.000 0.000 0.272 102 L C -0.969 176.057 176.870 0.262 0.000 0.980 102 L CA -0.344 54.586 54.840 0.149 0.000 0.826 102 L CB 2.035 44.097 42.059 0.005 0.000 1.268 102 L HN 0.847 nan 8.230 nan 0.000 0.407 103 Y N 1.710 122.137 120.300 0.211 0.000 2.635 103 Y HA 0.379 4.929 4.550 0.000 0.000 0.373 103 Y C 0.155 176.116 175.900 0.102 0.000 1.000 103 Y CA -0.807 57.367 58.100 0.123 0.000 1.219 103 Y CB 0.459 38.932 38.460 0.022 0.000 1.294 103 Y HN 0.565 nan 8.280 nan 0.000 0.612 104 E N 3.970 124.227 120.200 0.096 0.000 2.558 104 E HA -0.008 4.342 4.350 0.000 0.000 0.235 104 E C -0.312 176.333 176.600 0.076 0.000 1.217 104 E CA 0.786 57.237 56.400 0.084 0.000 0.955 104 E CB -0.243 29.480 29.700 0.038 0.000 1.027 104 E HN 0.499 nan 8.360 nan 0.000 0.491 105 M N 2.246 121.938 119.600 0.154 0.000 2.462 105 M HA 0.030 4.510 4.480 0.000 0.000 0.275 105 M C -1.960 174.436 176.300 0.160 0.000 0.978 105 M CA -0.733 54.658 55.300 0.153 0.000 0.852 105 M CB 1.209 33.930 32.600 0.201 0.000 1.925 105 M HN 0.311 nan 8.290 nan 0.000 0.545 106 D N 3.130 123.594 120.400 0.106 0.000 2.417 106 D HA 0.647 5.287 4.640 0.000 0.000 0.250 106 D C 0.466 176.803 176.300 0.060 0.000 1.166 106 D CA 0.684 54.733 54.000 0.082 0.000 0.881 106 D CB 1.139 41.973 40.800 0.057 0.000 1.164 106 D HN 0.926 nan 8.370 nan 0.000 0.467 107 G N 0.311 109.134 108.800 0.039 0.000 2.435 107 G HA2 0.302 4.262 3.960 0.000 0.000 0.228 107 G HA3 0.302 4.262 3.960 0.000 0.000 0.228 107 G C -0.314 174.561 174.900 -0.041 0.000 1.198 107 G CA -0.402 44.693 45.100 -0.009 0.000 0.948 107 G HN 0.997 nan 8.290 nan 0.000 0.487 108 V N -1.893 117.958 119.914 -0.103 0.000 3.006 108 V HA 0.414 4.534 4.120 0.000 0.000 0.357 108 V C -1.058 174.897 176.094 -0.232 0.000 1.377 108 V CA -0.514 61.716 62.300 -0.115 0.000 1.198 108 V CB 0.377 32.148 31.823 -0.087 0.000 1.216 108 V HN 0.336 nan 8.190 nan 0.000 0.520 109 P HA -0.317 nan 4.420 nan 0.000 0.227 109 P C 1.613 178.473 177.300 -0.734 0.000 1.154 109 P CA 2.608 65.213 63.100 -0.826 0.000 0.879 109 P CB 0.118 31.098 31.700 -1.200 0.000 0.779 110 E N -0.048 119.959 120.200 -0.322 0.000 2.019 110 E HA -0.264 4.086 4.350 0.000 0.000 0.208 110 E C 1.760 178.292 176.600 -0.113 0.000 1.030 110 E CA 1.519 57.876 56.400 -0.071 0.000 0.856 110 E CB -1.031 28.683 29.700 0.024 0.000 0.781 110 E HN 0.438 nan 8.360 nan 0.000 0.471 111 E N 0.256 120.392 120.200 -0.106 0.000 2.463 111 E HA -0.144 4.206 4.350 0.000 0.000 0.201 111 E C 1.782 178.316 176.600 -0.109 0.000 1.045 111 E CA 0.401 56.756 56.400 -0.076 0.000 0.872 111 E CB 0.025 29.688 29.700 -0.062 0.000 0.797 111 E HN 0.121 nan 8.360 nan 0.000 0.538 112 L N -0.123 120.968 121.223 -0.221 0.000 2.121 112 L HA 0.044 4.384 4.340 0.000 0.000 0.200 112 L C 2.259 179.009 176.870 -0.200 0.000 1.077 112 L CA 1.611 56.291 54.840 -0.267 0.000 0.766 112 L CB -0.929 40.825 42.059 -0.509 0.000 0.931 112 L HN 0.045 nan 8.230 nan 0.000 0.452 113 A N -0.779 121.880 122.820 -0.268 0.000 1.897 113 A HA -0.117 4.203 4.320 0.000 0.000 0.215 113 A C 2.292 179.941 177.584 0.108 0.000 1.181 113 A CA 0.945 52.949 52.037 -0.056 0.000 0.620 113 A CB -0.366 18.646 19.000 0.020 0.000 0.821 113 A HN 0.194 nan 8.150 nan 0.000 0.443 114 R N -0.073 120.489 120.500 0.105 0.000 2.200 114 R HA -0.125 4.215 4.340 0.000 0.000 0.234 114 R C 1.716 178.203 176.300 0.311 0.000 1.127 114 R CA 1.439 57.676 56.100 0.228 0.000 0.989 114 R CB -0.571 29.779 30.300 0.082 0.000 0.869 114 R HN 0.680 nan 8.270 nan 0.000 0.459 115 E N 0.236 120.514 120.200 0.130 0.000 2.274 115 E HA -0.011 4.339 4.350 0.000 0.000 0.194 115 E C 0.962 177.598 176.600 0.061 0.000 0.996 115 E CA 1.116 57.563 56.400 0.079 0.000 0.840 115 E CB 0.119 29.831 29.700 0.019 0.000 0.772 115 E HN 0.248 nan 8.360 nan 0.000 0.491 116 A N -0.758 122.116 122.820 0.090 0.000 2.431 116 A HA 0.185 4.505 4.320 0.000 0.000 0.239 116 A C 1.403 179.032 177.584 0.075 0.000 1.230 116 A CA -0.001 52.071 52.037 0.058 0.000 0.928 116 A CB -0.622 18.419 19.000 0.069 0.000 1.006 116 A HN 0.382 nan 8.150 nan 0.000 0.520 117 F N 1.048 121.012 119.950 0.022 0.000 2.163 117 F HA 0.050 4.577 4.527 0.000 0.000 0.297 117 F C 1.696 177.502 175.800 0.011 0.000 1.094 117 F CA 1.780 59.794 58.000 0.023 0.000 1.290 117 F CB -0.252 38.765 39.000 0.028 0.000 1.017 117 F HN 0.050 nan 8.300 nan 0.000 0.483 118 K N 1.095 120.761 120.400 -1.223 0.000 2.228 118 K HA -0.147 4.173 4.320 0.000 0.000 0.205 118 K C 1.817 178.131 176.600 -0.476 0.000 1.045 118 K CA 1.533 57.166 56.287 -1.090 0.000 0.931 118 K CB -0.684 31.443 32.500 -0.622 0.000 0.727 118 K HN 0.367 nan 8.250 nan 0.000 0.458 119 L N 0.402 121.461 121.223 -0.274 0.000 1.989 119 L HA -0.034 4.306 4.340 0.000 0.000 0.211 119 L C 1.335 178.139 176.870 -0.109 0.000 1.071 119 L CA 1.588 56.348 54.840 -0.134 0.000 0.749 119 L CB -2.034 39.989 42.059 -0.060 0.000 0.890 119 L HN 0.259 nan 8.230 nan 0.000 0.431 120 A N -0.504 122.265 122.820 -0.085 0.000 2.521 120 A HA 0.303 4.623 4.320 0.000 0.000 0.237 120 A C 0.971 178.518 177.584 -0.061 0.000 1.087 120 A CA 0.584 52.601 52.037 -0.034 0.000 0.777 120 A CB 0.046 19.071 19.000 0.043 0.000 1.035 120 A HN 0.385 nan 8.150 nan 0.000 0.510 121 A N 0.014 122.805 122.820 -0.049 0.000 2.708 121 A HA 0.605 4.925 4.320 0.000 0.000 0.293 121 A C 0.438 178.002 177.584 -0.033 0.000 1.303 121 A CA 0.617 52.616 52.037 -0.063 0.000 0.949 121 A CB -0.916 18.020 19.000 -0.107 0.000 1.121 121 A HN 2.225 nan 8.150 nan 0.000 0.542 122 A N -0.067 122.768 122.820 0.025 0.000 2.589 122 A HA 0.584 4.904 4.320 0.000 0.000 0.296 122 A C -0.555 177.113 177.584 0.141 0.000 1.062 122 A CA -0.692 51.375 52.037 0.050 0.000 0.686 122 A CB 0.706 19.710 19.000 0.007 0.000 1.282 122 A HN 0.275 nan 8.150 nan 0.000 0.404 123 K N 1.773 122.239 120.400 0.112 0.000 2.379 123 K HA 0.540 4.860 4.320 0.000 0.000 0.284 123 K C -0.790 175.813 176.600 0.006 0.000 1.044 123 K CA -0.070 56.273 56.287 0.095 0.000 0.974 123 K CB 0.052 32.575 32.500 0.039 0.000 0.962 123 K HN 0.821 nan 8.250 nan 0.000 0.474 124 L N 2.892 124.075 121.223 -0.066 0.000 2.528 124 L HA 0.547 4.887 4.340 0.000 0.000 0.267 124 L C -2.877 173.893 176.870 -0.166 0.000 0.961 124 L CA -2.277 52.511 54.840 -0.087 0.000 0.866 124 L CB 1.754 43.797 42.059 -0.026 0.000 1.248 124 L HN 0.464 nan 8.230 nan 0.000 0.404 125 P HA 0.251 nan 4.420 nan 0.000 0.291 125 P C 0.574 177.788 177.300 -0.143 0.000 1.287 125 P CA -0.170 62.841 63.100 -0.147 0.000 0.767 125 P CB 0.707 32.338 31.700 -0.114 0.000 1.290 126 I N -4.549 115.943 120.570 -0.129 0.000 4.300 126 I HA 0.334 4.504 4.170 0.000 0.000 0.234 126 I C -0.549 175.402 176.117 -0.277 0.000 1.037 126 I CA -0.326 60.863 61.300 -0.185 0.000 1.620 126 I CB -0.605 37.398 38.000 0.004 0.000 1.514 126 I HN -0.011 nan 8.210 nan 0.000 0.462 127 K N 2.792 123.087 120.400 -0.174 0.000 7.265 127 K HA -0.101 4.219 4.320 0.000 0.000 0.656 127 K C -0.517 175.947 176.600 -0.227 0.000 2.578 127 K CA 1.145 57.336 56.287 -0.159 0.000 1.945 127 K CB -1.698 30.709 32.500 -0.155 0.000 2.193 127 K HN 0.934 nan 8.250 nan 0.000 0.248 128 T N -0.748 113.728 114.554 -0.130 0.000 2.991 128 T HA 0.518 4.868 4.350 0.000 0.000 0.303 128 T C -0.430 174.196 174.700 -0.123 0.000 1.015 128 T CA -0.758 61.274 62.100 -0.112 0.000 1.007 128 T CB 1.815 70.702 68.868 0.031 0.000 1.034 128 T HN 0.303 nan 8.240 nan 0.000 0.446 129 T N 4.561 118.991 114.554 -0.206 0.000 2.929 129 T HA 0.309 4.659 4.350 0.000 0.000 0.331 129 T C 1.268 175.749 174.700 -0.366 0.000 1.120 129 T CA -0.732 61.102 62.100 -0.444 0.000 0.973 129 T CB -0.394 68.265 68.868 -0.348 0.000 1.036 129 T HN 0.618 nan 8.240 nan 0.000 0.502 130 F N 2.614 122.586 119.950 0.035 0.000 2.167 130 F HA -0.205 4.322 4.527 0.000 0.000 0.301 130 F C 1.580 177.415 175.800 0.058 0.000 1.066 130 F CA 1.539 59.569 58.000 0.050 0.000 1.285 130 F CB -1.162 37.864 39.000 0.043 0.000 1.032 130 F HN 0.431 nan 8.300 nan 0.000 0.495 131 V N -5.255 114.651 119.914 -0.013 0.000 4.763 131 V HA 0.423 4.543 4.120 0.000 0.000 0.146 131 V C 0.920 177.019 176.094 0.008 0.000 1.198 131 V CA 0.593 62.937 62.300 0.074 0.000 1.220 131 V CB 0.655 32.584 31.823 0.178 0.000 1.571 131 V HN 0.230 nan 8.190 nan 0.000 0.595 132 T N -1.599 112.930 114.554 -0.041 0.000 3.852 132 T HA 0.113 4.463 4.350 0.000 0.000 0.302 132 T C 0.664 175.334 174.700 -0.051 0.000 0.887 132 T CA 0.082 62.160 62.100 -0.036 0.000 0.826 132 T CB -0.192 68.687 68.868 0.019 0.000 1.185 132 T HN 0.176 nan 8.240 nan 0.000 0.787 133 K N 2.771 123.138 120.400 -0.056 0.000 2.773 133 K HA 0.088 4.408 4.320 0.000 0.000 0.222 133 K C 1.794 178.359 176.600 -0.058 0.000 0.985 133 K CA 0.739 57.003 56.287 -0.038 0.000 1.126 133 K CB -0.876 31.620 32.500 -0.008 0.000 0.919 133 K HN 0.746 nan 8.250 nan 0.000 0.487 134 T N -3.257 111.249 114.554 -0.079 0.000 2.995 134 T HA -0.013 4.337 4.350 0.000 0.000 0.269 134 T C 1.133 175.799 174.700 -0.056 0.000 1.091 134 T CA 0.771 62.824 62.100 -0.079 0.000 1.128 134 T CB -0.220 68.592 68.868 -0.093 0.000 0.891 134 T HN -0.031 nan 8.240 nan 0.000 0.492 135 V N -3.009 116.877 119.914 -0.048 0.000 3.230 135 V HA 0.564 4.684 4.120 0.000 0.000 0.302 135 V C -0.163 175.912 176.094 -0.031 0.000 1.421 135 V CA -1.771 60.506 62.300 -0.039 0.000 1.065 135 V CB 1.511 33.308 31.823 -0.043 0.000 1.097 135 V HN 0.203 nan 8.190 nan 0.000 0.460 136 M N 0.000 119.584 119.600 -0.027 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 136 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411