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 3efb_1_C DATA FIRST_RESID 11 DATA SEQUENCE ENLWLEQQLK QKFGLKDVVV VSGNDEDEET QLAXXGLHGA QLLDRLLEPG DATA SEQUENCE DIVGFSWGRA VSALVENLPQ AGQSRQLICV PIIGGPSGKL ESRYHVNTLT DATA SEQUENCE YSAAAKLKGE SHLADFPALL DNPLIRNGIX QSQHFKTISA YWDNLDIALV DATA SEQUENCE GIGSPXXXXX XXXXXXXXXX XXXXXXARQV AGDICSRFFD IHGAXVETNX DATA SEQUENCE SEKTLSIEXN KLKQARYSIG IAXSEEKYSG IIGALRGKYI NCLVTNSSTA DATA SEQUENCE ELLL 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.616 176.600 0.027 0.000 1.382 11 E CA 0.000 56.405 56.400 0.009 0.000 0.976 11 E CB 0.000 29.717 29.700 0.028 0.000 0.812 12 N N 1.758 120.474 118.700 0.025 0.000 3.194 12 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 12 N C 1.073 176.634 175.510 0.085 0.000 1.308 12 N CA -0.106 52.984 53.050 0.067 0.000 1.042 12 N CB 0.853 39.375 38.487 0.058 0.000 1.310 12 N HN 0.221 nan 8.380 nan 0.000 0.502 13 L N -0.402 120.882 121.223 0.101 0.000 2.046 13 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 13 L C 2.165 179.111 176.870 0.127 0.000 1.077 13 L CA 1.559 56.456 54.840 0.095 0.000 0.747 13 L CB -0.171 41.945 42.059 0.096 0.000 0.896 13 L HN 0.630 nan 8.230 nan 0.000 0.432 14 W N 0.775 122.079 121.300 0.006 0.000 2.378 14 W HA -0.194 4.466 4.660 -0.000 0.000 0.313 14 W C 2.293 178.819 176.519 0.013 0.000 1.197 14 W CA 1.362 58.711 57.345 0.007 0.000 1.304 14 W CB -0.352 29.110 29.460 0.004 0.000 1.148 14 W HN -0.071 nan 8.180 nan 0.000 0.494 15 L N 0.612 121.819 121.223 -0.026 0.000 2.079 15 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 15 L C 2.421 179.166 176.870 -0.208 0.000 1.081 15 L CA 1.970 56.665 54.840 -0.241 0.000 0.752 15 L CB -0.882 41.177 42.059 0.000 0.000 0.896 15 L HN 0.096 nan 8.230 nan 0.000 0.433 16 E N -0.584 119.559 120.200 -0.096 0.000 2.051 16 E HA -0.256 4.093 4.350 -0.000 0.000 0.192 16 E C 2.254 178.798 176.600 -0.093 0.000 0.991 16 E CA 1.018 57.379 56.400 -0.064 0.000 0.799 16 E CB -0.037 29.652 29.700 -0.019 0.000 0.748 16 E HN 0.353 nan 8.360 nan 0.000 0.449 17 Q N 0.213 119.940 119.800 -0.122 0.000 2.224 17 Q HA -0.102 4.237 4.340 -0.000 0.000 0.203 17 Q C 1.997 177.873 176.000 -0.206 0.000 0.970 17 Q CA 0.998 56.727 55.803 -0.123 0.000 0.865 17 Q CB 0.086 28.779 28.738 -0.076 0.000 0.922 17 Q HN 0.185 nan 8.270 nan 0.000 0.445 18 Q N -0.378 119.195 119.800 -0.378 0.000 2.083 18 Q HA -0.020 4.319 4.340 -0.000 0.000 0.198 18 Q C 2.138 177.994 176.000 -0.240 0.000 0.969 18 Q CA 0.910 56.454 55.803 -0.431 0.000 0.838 18 Q CB -0.187 28.071 28.738 -0.801 0.000 0.900 18 Q HN 0.396 nan 8.270 nan 0.000 0.436 19 L N 0.618 121.755 121.223 -0.142 0.000 2.027 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 19 L C 2.617 179.533 176.870 0.078 0.000 1.074 19 L CA 1.269 56.141 54.840 0.053 0.000 0.745 19 L CB -0.439 41.667 42.059 0.079 0.000 0.898 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 K N -0.259 120.142 120.400 0.001 0.000 2.032 20 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 20 K C 2.311 178.898 176.600 -0.021 0.000 1.048 20 K CA 1.510 57.801 56.287 0.008 0.000 0.927 20 K CB -0.096 32.397 32.500 -0.012 0.000 0.712 20 K HN 0.178 nan 8.250 nan 0.000 0.441 21 Q N 1.263 121.019 119.800 -0.074 0.000 2.046 21 Q HA -0.204 4.135 4.340 -0.000 0.000 0.200 21 Q C 2.014 177.923 176.000 -0.152 0.000 0.975 21 Q CA 1.830 57.574 55.803 -0.097 0.000 0.836 21 Q CB -0.083 28.590 28.738 -0.109 0.000 0.896 21 Q HN 0.327 nan 8.270 nan 0.000 0.428 22 K N -0.885 119.365 120.400 -0.250 0.000 2.097 22 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 22 K C 1.182 177.423 176.600 -0.598 0.000 1.050 22 K CA 1.240 57.232 56.287 -0.491 0.000 0.938 22 K CB -0.010 32.047 32.500 -0.738 0.000 0.718 22 K HN 0.130 nan 8.250 nan 0.000 0.442 23 F N -0.103 119.806 119.950 -0.069 0.000 2.653 23 F HA 0.328 4.855 4.527 -0.001 0.000 0.304 23 F C 0.815 176.572 175.800 -0.072 0.000 1.092 23 F CA 0.089 58.045 58.000 -0.073 0.000 1.279 23 F CB 1.029 39.982 39.000 -0.078 0.000 1.044 23 F HN 0.168 nan 8.300 nan 0.000 0.564 24 G N 2.046 110.877 108.800 0.051 0.000 2.333 24 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.296 24 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.296 24 G C -0.171 174.747 174.900 0.031 0.000 1.059 24 G CA -0.187 44.924 45.100 0.018 0.000 1.050 24 G HN 0.310 nan 8.290 nan 0.000 0.508 25 L N -0.742 120.510 121.223 0.049 0.000 2.357 25 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 25 L C 1.789 178.684 176.870 0.042 0.000 1.080 25 L CA -1.028 53.838 54.840 0.044 0.000 0.803 25 L CB 1.016 43.106 42.059 0.052 0.000 1.174 25 L HN 0.097 nan 8.230 nan 0.000 0.443 26 K N 0.252 120.690 120.400 0.064 0.000 2.116 26 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 26 K C -0.161 176.503 176.600 0.106 0.000 1.052 26 K CA 0.811 57.161 56.287 0.105 0.000 0.952 26 K CB 0.146 32.757 32.500 0.186 0.000 0.729 26 K HN 0.540 nan 8.250 nan 0.000 0.446 27 D N -0.614 119.836 120.400 0.084 0.000 2.717 27 D HA 0.302 4.942 4.640 -0.000 0.000 0.223 27 D C -1.714 174.594 176.300 0.014 0.000 1.240 27 D CA -0.417 53.604 54.000 0.035 0.000 0.801 27 D CB 2.647 43.446 40.800 -0.002 0.000 1.556 27 D HN -0.297 nan 8.370 nan 0.000 0.462 28 V N 1.331 121.246 119.914 0.002 0.000 2.851 28 V HA 0.494 4.614 4.120 -0.000 0.000 0.307 28 V C -0.514 175.579 176.094 -0.003 0.000 1.129 28 V CA -0.796 61.503 62.300 -0.002 0.000 0.932 28 V CB 2.219 34.042 31.823 -0.001 0.000 1.024 28 V HN 0.386 nan 8.190 nan 0.000 0.426 29 V N 4.502 124.415 119.914 -0.002 0.000 2.444 29 V HA 0.575 4.694 4.120 -0.000 0.000 0.294 29 V C -0.561 175.528 176.094 -0.008 0.000 1.022 29 V CA -0.507 61.795 62.300 0.004 0.000 0.850 29 V CB 1.983 33.821 31.823 0.025 0.000 0.992 29 V HN 0.624 nan 8.190 nan 0.000 0.426 30 V N 6.062 125.965 119.914 -0.019 0.000 2.407 30 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 30 V C -0.118 175.939 176.094 -0.061 0.000 1.018 30 V CA -0.663 61.622 62.300 -0.025 0.000 0.842 30 V CB 2.032 33.851 31.823 -0.007 0.000 0.996 30 V HN 0.728 nan 8.190 nan 0.000 0.426 31 V N 2.468 122.333 119.914 -0.081 0.000 2.716 31 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 31 V C 0.277 176.326 176.094 -0.075 0.000 1.053 31 V CA -0.370 61.845 62.300 -0.143 0.000 0.984 31 V CB 1.855 33.574 31.823 -0.174 0.000 1.021 31 V HN 0.744 nan 8.190 nan 0.000 0.467 32 S N 3.346 119.000 115.700 -0.077 0.000 2.448 32 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 32 S C 1.338 175.924 174.600 -0.022 0.000 1.195 32 S CA 0.145 58.326 58.200 -0.032 0.000 1.051 32 S CB 1.023 64.209 63.200 -0.024 0.000 0.948 32 S HN 1.266 nan 8.310 nan 0.000 0.493 33 G N 1.968 110.764 108.800 -0.007 0.000 2.408 33 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 33 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 33 G C 0.634 175.535 174.900 0.003 0.000 1.150 33 G CA 0.310 45.410 45.100 -0.000 0.000 0.776 33 G HN 0.935 nan 8.290 nan 0.000 0.542 34 N N 0.080 118.781 118.700 0.003 0.000 2.710 34 N HA -0.248 4.491 4.740 -0.000 0.000 0.249 34 N C -0.509 175.005 175.510 0.006 0.000 1.059 34 N CA 0.622 53.675 53.050 0.005 0.000 0.720 34 N CB -0.860 37.630 38.487 0.005 0.000 0.983 34 N HN 0.325 nan 8.380 nan 0.000 0.544 35 D N -0.803 119.600 120.400 0.006 0.000 2.870 35 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 35 D C -0.520 175.784 176.300 0.008 0.000 1.147 35 D CA 1.286 55.290 54.000 0.006 0.000 0.757 35 D CB -0.509 40.294 40.800 0.005 0.000 1.091 35 D HN 0.505 nan 8.370 nan 0.000 0.429 36 E N 1.182 121.387 120.200 0.009 0.000 2.283 36 E HA 0.146 4.496 4.350 -0.000 0.000 0.267 36 E C 0.594 177.201 176.600 0.012 0.000 1.045 36 E CA -0.504 55.903 56.400 0.011 0.000 0.884 36 E CB 0.687 30.396 29.700 0.014 0.000 1.106 36 E HN 0.334 nan 8.360 nan 0.000 0.408 37 D N 1.410 121.818 120.400 0.013 0.000 2.443 37 D HA -0.140 4.500 4.640 -0.000 0.000 0.234 37 D C 0.823 177.132 176.300 0.015 0.000 1.172 37 D CA -0.020 53.989 54.000 0.014 0.000 0.878 37 D CB 1.145 41.954 40.800 0.015 0.000 1.204 37 D HN 0.438 nan 8.370 nan 0.000 0.453 38 E N 0.827 121.035 120.200 0.013 0.000 2.097 38 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 38 E C 1.697 178.307 176.600 0.017 0.000 1.000 38 E CA 1.540 57.948 56.400 0.013 0.000 0.804 38 E CB -0.045 29.662 29.700 0.010 0.000 0.740 38 E HN 0.762 nan 8.360 nan 0.000 0.454 39 E N -0.079 120.133 120.200 0.019 0.000 2.072 39 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 39 E C 1.948 178.566 176.600 0.030 0.000 0.985 39 E CA 2.037 58.453 56.400 0.025 0.000 0.801 39 E CB -0.193 29.524 29.700 0.028 0.000 0.750 39 E HN 0.305 nan 8.360 nan 0.000 0.452 40 T N -1.499 113.072 114.554 0.028 0.000 2.942 40 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 40 T C 1.991 176.712 174.700 0.034 0.000 1.062 40 T CA 0.809 62.928 62.100 0.032 0.000 1.139 40 T CB -0.172 68.713 68.868 0.028 0.000 0.883 40 T HN 0.166 nan 8.240 nan 0.000 0.468 41 Q N 0.349 120.165 119.800 0.027 0.000 2.050 41 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 41 Q C 2.317 178.336 176.000 0.031 0.000 0.980 41 Q CA 1.294 57.111 55.803 0.024 0.000 0.840 41 Q CB -0.399 28.349 28.738 0.016 0.000 0.898 41 Q HN 0.380 nan 8.270 nan 0.000 0.424 42 L N 0.828 122.069 121.223 0.030 0.000 2.046 42 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 42 L C 1.062 177.961 176.870 0.049 0.000 1.077 42 L CA 1.350 56.211 54.840 0.034 0.000 0.747 42 L CB -0.999 41.075 42.059 0.025 0.000 0.896 42 L HN 0.071 nan 8.230 nan 0.000 0.432 47 L N 1.213 122.473 121.223 0.062 0.000 2.017 47 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 47 L C 2.366 179.189 176.870 -0.079 0.000 1.073 47 L CA 2.782 57.608 54.840 -0.024 0.000 0.745 47 L CB -0.765 41.253 42.059 -0.068 0.000 0.894 47 L HN 0.372 nan 8.230 nan 0.000 0.432 48 H N -0.973 118.103 119.070 0.010 0.000 2.462 48 H HA 0.084 4.640 4.556 -0.001 0.000 0.292 48 H C 2.104 177.430 175.328 -0.003 0.000 1.049 48 H CA 1.186 57.236 56.048 0.003 0.000 1.334 48 H CB -0.439 29.326 29.762 0.005 0.000 1.404 48 H HN 0.481 nan 8.280 nan 0.000 0.544 49 G N 0.004 108.866 108.800 0.102 0.000 2.421 49 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.217 49 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.217 49 G C 1.874 176.786 174.900 0.019 0.000 1.143 49 G CA 0.625 45.753 45.100 0.048 0.000 0.784 49 G HN 0.494 nan 8.290 nan 0.000 0.541 50 A N 0.629 123.460 122.820 0.019 0.000 1.930 50 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 50 A C 2.318 179.892 177.584 -0.016 0.000 1.175 50 A CA 1.837 53.879 52.037 0.009 0.000 0.627 50 A CB -0.366 18.641 19.000 0.011 0.000 0.815 50 A HN 0.442 nan 8.150 nan 0.000 0.443 51 Q N -0.999 118.781 119.800 -0.034 0.000 2.084 51 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 51 Q C 2.069 178.045 176.000 -0.039 0.000 0.978 51 Q CA 1.348 57.124 55.803 -0.044 0.000 0.844 51 Q CB -0.381 28.316 28.738 -0.069 0.000 0.898 51 Q HN 0.572 nan 8.270 nan 0.000 0.426 52 L N 0.916 122.120 121.223 -0.032 0.000 1.990 52 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 52 L C 2.122 178.933 176.870 -0.098 0.000 1.072 52 L CA 1.626 56.428 54.840 -0.062 0.000 0.755 52 L CB -0.771 41.256 42.059 -0.053 0.000 0.889 52 L HN 0.283 nan 8.230 nan 0.000 0.432 53 L N -0.446 120.732 121.223 -0.076 0.000 2.042 53 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 53 L C 2.071 178.897 176.870 -0.072 0.000 1.076 53 L CA 2.339 57.127 54.840 -0.087 0.000 0.749 53 L CB -1.018 41.016 42.059 -0.041 0.000 0.893 53 L HN 0.461 nan 8.230 nan 0.000 0.432 54 D N -1.137 119.236 120.400 -0.045 0.000 2.178 54 D HA -0.169 4.470 4.640 -0.000 0.000 0.201 54 D C 2.249 178.522 176.300 -0.046 0.000 0.980 54 D CA 0.941 54.920 54.000 -0.034 0.000 0.842 54 D CB 0.074 40.859 40.800 -0.024 0.000 0.948 54 D HN 0.306 nan 8.370 nan 0.000 0.472 55 R N -0.508 119.953 120.500 -0.065 0.000 2.090 55 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 55 R C 2.086 178.331 176.300 -0.092 0.000 1.110 55 R CA 0.668 56.728 56.100 -0.068 0.000 0.973 55 R CB -0.078 30.177 30.300 -0.074 0.000 0.869 55 R HN 0.310 nan 8.270 nan 0.000 0.440 56 L N 0.771 121.900 121.223 -0.157 0.000 2.375 56 L HA 0.078 4.417 4.340 -0.000 0.000 0.215 56 L C 0.809 177.630 176.870 -0.081 0.000 1.108 56 L CA -0.052 54.648 54.840 -0.233 0.000 0.830 56 L CB -0.067 41.651 42.059 -0.568 0.000 0.959 56 L HN 0.090 nan 8.230 nan 0.000 0.457 57 L N 0.878 122.073 121.223 -0.047 0.000 2.485 57 L HA -0.012 4.327 4.340 -0.000 0.000 0.275 57 L C 0.150 177.035 176.870 0.025 0.000 1.207 57 L CA 0.648 55.490 54.840 0.004 0.000 0.855 57 L CB 0.389 42.449 42.059 0.002 0.000 1.114 57 L HN 0.166 nan 8.230 nan 0.000 0.485 58 E N 3.808 124.035 120.200 0.046 0.000 2.277 58 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 58 E C -2.402 174.220 176.600 0.038 0.000 0.901 58 E CA -2.123 54.303 56.400 0.043 0.000 0.782 58 E CB 1.679 31.413 29.700 0.056 0.000 1.228 58 E HN 0.317 nan 8.360 nan 0.000 0.424 59 P HA -0.010 nan 4.420 nan 0.000 0.266 59 P C 0.553 177.874 177.300 0.036 0.000 1.195 59 P CA 0.939 64.056 63.100 0.029 0.000 0.768 59 P CB 0.435 32.149 31.700 0.024 0.000 0.838 60 G N 1.502 110.325 108.800 0.039 0.000 2.199 60 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 60 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 60 G C 0.058 174.993 174.900 0.058 0.000 0.982 60 G CA -0.201 44.928 45.100 0.048 0.000 0.632 60 G HN 0.511 nan 8.290 nan 0.000 0.529 61 D N 0.506 120.939 120.400 0.054 0.000 2.488 61 D HA 0.304 4.943 4.640 -0.000 0.000 0.238 61 D C 1.150 177.490 176.300 0.065 0.000 1.138 61 D CA 0.272 54.308 54.000 0.060 0.000 0.873 61 D CB 0.456 41.289 40.800 0.056 0.000 1.183 61 D HN 0.373 nan 8.370 nan 0.000 0.458 62 I N 2.473 123.090 120.570 0.078 0.000 2.312 62 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 62 I C -0.221 175.934 176.117 0.063 0.000 1.031 62 I CA -0.634 60.716 61.300 0.083 0.000 1.293 62 I CB 0.919 39.003 38.000 0.140 0.000 1.403 62 I HN -0.093 nan 8.210 nan 0.000 0.484 63 V N 5.786 125.736 119.914 0.060 0.000 2.357 63 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 63 V C 0.592 176.691 176.094 0.008 0.000 1.018 63 V CA -0.562 61.736 62.300 -0.003 0.000 0.841 63 V CB 1.321 33.164 31.823 0.034 0.000 0.991 63 V HN 0.874 nan 8.190 nan 0.000 0.437 64 G N 3.281 112.001 108.800 -0.132 0.000 2.371 64 G HA2 0.726 4.686 3.960 -0.000 0.000 0.326 64 G HA3 0.726 4.686 3.960 -0.000 0.000 0.326 64 G C -1.379 173.346 174.900 -0.291 0.000 1.127 64 G CA -0.323 44.748 45.100 -0.049 0.000 0.885 64 G HN 0.403 nan 8.290 nan 0.000 0.477 65 F N 0.486 120.439 119.950 0.004 0.000 2.529 65 F HA 0.539 5.066 4.527 -0.000 0.000 0.320 65 F C 0.662 176.442 175.800 -0.034 0.000 1.118 65 F CA -0.611 57.390 58.000 0.002 0.000 0.915 65 F CB 2.574 41.601 39.000 0.045 0.000 1.161 65 F HN 0.502 nan 8.300 nan 0.000 0.445 66 S N 1.991 117.738 115.700 0.077 0.000 2.671 66 S HA 0.516 4.986 4.470 -0.000 0.000 0.272 66 S C -0.751 173.926 174.600 0.129 0.000 1.174 66 S CA -0.518 57.652 58.200 -0.051 0.000 1.004 66 S CB 0.487 63.578 63.200 -0.182 0.000 1.077 66 S HN 0.527 nan 8.310 nan 0.000 0.553 67 W N 0.059 121.389 121.300 0.050 0.000 2.365 67 W HA 0.804 5.465 4.660 0.000 0.000 0.410 67 W C 0.293 176.841 176.519 0.049 0.000 1.634 67 W CA -0.563 56.819 57.345 0.062 0.000 1.761 67 W CB -1.100 28.367 29.460 0.013 0.000 1.485 67 W HN 1.144 nan 8.180 nan 0.000 0.706 68 G N -0.229 108.819 108.800 0.413 0.000 2.603 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 68 G C 0.242 175.119 174.900 -0.038 0.000 1.286 68 G CA -0.245 44.943 45.100 0.145 0.000 0.871 68 G HN 0.937 nan 8.290 nan 0.000 0.568 69 R N -0.071 120.221 120.500 -0.346 0.000 2.115 69 R HA 0.136 4.476 4.340 -0.000 0.000 0.230 69 R C 3.075 179.315 176.300 -0.100 0.000 1.111 69 R CA 2.401 58.226 56.100 -0.458 0.000 0.976 69 R CB -0.434 29.532 30.300 -0.557 0.000 0.870 69 R HN 0.899 nan 8.270 nan 0.000 0.445 70 A N -0.005 122.794 122.820 -0.035 0.000 1.855 70 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 70 A C 2.172 179.796 177.584 0.066 0.000 1.191 70 A CA 1.352 53.400 52.037 0.020 0.000 0.613 70 A CB -0.566 18.447 19.000 0.021 0.000 0.829 70 A HN 0.169 nan 8.150 nan 0.000 0.442 71 V N -0.086 119.887 119.914 0.099 0.000 2.392 71 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 71 V C 2.804 179.005 176.094 0.177 0.000 1.059 71 V CA 2.308 64.700 62.300 0.153 0.000 1.051 71 V CB -0.792 31.152 31.823 0.201 0.000 0.658 71 V HN 0.665 nan 8.190 nan 0.000 0.455 72 S N -0.066 115.741 115.700 0.179 0.000 2.368 72 S HA -0.170 4.299 4.470 -0.000 0.000 0.224 72 S C 2.196 176.889 174.600 0.155 0.000 1.029 72 S CA 1.489 59.813 58.200 0.206 0.000 0.988 72 S CB -0.350 63.066 63.200 0.360 0.000 0.838 72 S HN 0.617 nan 8.310 nan 0.000 0.462 73 A N 1.484 124.379 122.820 0.125 0.000 1.948 73 A HA -0.095 4.224 4.320 -0.000 0.000 0.220 73 A C 2.256 179.893 177.584 0.088 0.000 1.177 73 A CA 1.802 53.897 52.037 0.096 0.000 0.636 73 A CB -0.882 18.161 19.000 0.072 0.000 0.815 73 A HN 0.639 nan 8.150 nan 0.000 0.449 74 L N -0.560 120.721 121.223 0.097 0.000 2.023 74 L HA -0.091 4.248 4.340 -0.000 0.000 0.205 74 L C 2.407 179.337 176.870 0.101 0.000 1.073 74 L CA 1.396 56.292 54.840 0.094 0.000 0.745 74 L CB -0.235 41.886 42.059 0.104 0.000 0.900 74 L HN 0.197 nan 8.230 nan 0.000 0.435 75 V N 0.437 120.428 119.914 0.128 0.000 2.332 75 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 75 V C 2.343 178.466 176.094 0.048 0.000 1.055 75 V CA 2.221 64.576 62.300 0.091 0.000 1.038 75 V CB -0.707 31.146 31.823 0.051 0.000 0.651 75 V HN 0.521 nan 8.190 nan 0.000 0.450 76 E N 0.122 120.357 120.200 0.058 0.000 2.265 76 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 76 E C 1.465 178.082 176.600 0.028 0.000 0.996 76 E CA 1.321 57.745 56.400 0.040 0.000 0.832 76 E CB -0.204 29.529 29.700 0.056 0.000 0.756 76 E HN 0.674 nan 8.360 nan 0.000 0.491 77 N N -0.257 118.462 118.700 0.032 0.000 2.236 77 N HA 0.122 4.861 4.740 -0.000 0.000 0.196 77 N C -0.414 175.099 175.510 0.005 0.000 1.114 77 N CA -0.155 52.904 53.050 0.015 0.000 0.859 77 N CB 0.456 38.953 38.487 0.015 0.000 0.982 77 N HN -0.028 nan 8.380 nan 0.000 0.493 78 L N 1.780 123.012 121.223 0.014 0.000 2.485 78 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 78 L C -1.943 174.921 176.870 -0.009 0.000 1.207 78 L CA -1.454 53.390 54.840 0.007 0.000 0.855 78 L CB 0.106 42.176 42.059 0.018 0.000 1.114 78 L HN -0.065 nan 8.230 nan 0.000 0.485 79 P HA 0.075 nan 4.420 nan 0.000 0.274 79 P C -1.086 176.200 177.300 -0.022 0.000 1.231 79 P CA -0.653 62.435 63.100 -0.020 0.000 0.790 79 P CB 0.543 32.230 31.700 -0.021 0.000 0.951 80 Q N 1.792 121.577 119.800 -0.025 0.000 2.286 80 Q HA 0.379 4.719 4.340 -0.000 0.000 0.265 80 Q C -0.581 175.404 176.000 -0.026 0.000 1.080 80 Q CA -0.093 55.692 55.803 -0.030 0.000 0.906 80 Q CB -0.489 28.231 28.738 -0.030 0.000 1.227 80 Q HN 0.518 nan 8.270 nan 0.000 0.409 81 A N 3.639 126.442 122.820 -0.027 0.000 2.488 81 A HA 0.431 4.750 4.320 -0.000 0.000 0.249 81 A C 1.193 178.764 177.584 -0.022 0.000 1.083 81 A CA 0.239 52.262 52.037 -0.022 0.000 0.768 81 A CB 0.351 19.339 19.000 -0.020 0.000 1.017 81 A HN 1.006 nan 8.150 nan 0.000 0.496 82 G N 0.994 109.783 108.800 -0.017 0.000 2.408 82 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 82 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 82 G C 0.653 175.545 174.900 -0.014 0.000 1.150 82 G CA 0.535 45.626 45.100 -0.015 0.000 0.776 82 G HN 0.678 nan 8.290 nan 0.000 0.542 83 Q N 0.162 119.954 119.800 -0.012 0.000 2.340 83 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 83 Q C -0.751 175.243 176.000 -0.010 0.000 1.031 83 Q CA -0.380 55.417 55.803 -0.010 0.000 0.804 83 Q CB 2.101 30.836 28.738 -0.006 0.000 1.286 83 Q HN 0.159 nan 8.270 nan 0.000 0.448 84 S N 1.624 117.318 115.700 -0.010 0.000 2.568 84 S HA 0.126 4.595 4.470 -0.000 0.000 0.282 84 S C 0.445 175.044 174.600 -0.001 0.000 1.338 84 S CA 0.185 58.380 58.200 -0.009 0.000 1.045 84 S CB 0.344 63.539 63.200 -0.009 0.000 0.873 84 S HN 0.535 nan 8.310 nan 0.000 0.516 85 R N 1.595 122.096 120.500 0.002 0.000 2.652 85 R HA 0.150 4.489 4.340 -0.000 0.000 0.372 85 R C -0.143 176.166 176.300 0.015 0.000 1.104 85 R CA -0.204 55.902 56.100 0.010 0.000 1.072 85 R CB 0.217 30.524 30.300 0.012 0.000 1.367 85 R HN 0.749 nan 8.270 nan 0.000 0.577 86 Q N -0.202 119.605 119.800 0.012 0.000 2.411 86 Q HA -0.230 4.110 4.340 -0.000 0.000 0.305 86 Q C -0.597 175.418 176.000 0.025 0.000 1.273 86 Q CA 1.030 56.844 55.803 0.019 0.000 0.895 86 Q CB -2.543 26.211 28.738 0.027 0.000 1.198 86 Q HN 0.478 nan 8.270 nan 0.000 0.470 87 L N 0.541 121.775 121.223 0.017 0.000 2.371 87 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 87 L C 0.898 177.775 176.870 0.012 0.000 1.124 87 L CA -0.484 54.371 54.840 0.025 0.000 0.816 87 L CB 0.597 42.674 42.059 0.029 0.000 1.129 87 L HN 0.183 nan 8.230 nan 0.000 0.448 88 I N 1.609 122.190 120.570 0.020 0.000 2.406 88 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 88 I C -0.693 175.424 176.117 -0.000 0.000 0.999 88 I CA -0.321 60.964 61.300 -0.025 0.000 1.124 88 I CB 1.806 39.786 38.000 -0.034 0.000 1.289 88 I HN 0.571 nan 8.210 nan 0.000 0.441 89 C N 6.420 125.714 119.300 -0.009 0.000 2.329 89 C HA 0.760 5.219 4.460 -0.000 0.000 0.329 89 C C 0.099 175.138 174.990 0.081 0.000 1.275 89 C CA -0.685 58.407 59.018 0.122 0.000 1.726 89 C CB 0.820 28.629 27.740 0.114 0.000 2.291 89 C HN 0.575 nan 8.230 nan 0.000 0.514 90 V N 1.195 121.231 119.914 0.203 0.000 2.925 90 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 90 V C -2.877 173.416 176.094 0.332 0.000 1.104 90 V CA -2.250 60.180 62.300 0.216 0.000 0.954 90 V CB 1.919 33.854 31.823 0.187 0.000 1.022 90 V HN 0.696 nan 8.190 nan 0.000 0.427 91 P HA 0.379 nan 4.420 nan 0.000 0.275 91 P C 0.349 177.870 177.300 0.367 0.000 1.228 91 P CA -0.094 63.187 63.100 0.302 0.000 0.786 91 P CB 1.177 33.023 31.700 0.244 0.000 0.927 92 I N 0.234 120.847 120.570 0.071 0.000 3.927 92 I HA 0.510 4.680 4.170 -0.000 0.000 0.332 92 I C 0.384 176.206 176.117 -0.492 0.000 1.485 92 I CA -0.195 60.866 61.300 -0.398 0.000 1.131 92 I CB 0.119 37.793 38.000 -0.543 0.000 1.092 92 I HN 0.130 nan 8.210 nan 0.000 0.410 93 I N 0.128 120.624 120.570 -0.124 0.000 2.918 93 I HA 0.699 4.869 4.170 -0.000 0.000 0.301 93 I C 0.428 176.591 176.117 0.076 0.000 1.312 93 I CA -0.711 60.515 61.300 -0.124 0.000 1.007 93 I CB 2.053 39.747 38.000 -0.509 0.000 1.281 93 I HN 0.070 nan 8.210 nan 0.000 0.440 94 G N 2.864 111.782 108.800 0.196 0.000 2.611 94 G HA2 0.459 4.419 3.960 -0.000 0.000 0.273 94 G HA3 0.459 4.419 3.960 -0.000 0.000 0.273 94 G C 0.158 175.141 174.900 0.139 0.000 1.305 94 G CA -0.051 45.092 45.100 0.072 0.000 1.010 94 G HN 0.922 nan 8.290 nan 0.000 0.509 95 G N -1.103 107.749 108.800 0.087 0.000 2.594 95 G HA2 0.423 4.382 3.960 -0.000 0.000 0.243 95 G HA3 0.423 4.382 3.960 -0.000 0.000 0.243 95 G C -1.430 173.553 174.900 0.139 0.000 1.229 95 G CA -0.640 44.465 45.100 0.008 0.000 0.843 95 G HN 0.385 nan 8.290 nan 0.000 0.578 96 P HA 0.102 nan 4.420 nan 0.000 0.253 96 P C 0.191 177.418 177.300 -0.123 0.000 1.260 96 P CA -0.112 62.817 63.100 -0.285 0.000 0.800 96 P CB 0.286 31.532 31.700 -0.756 0.000 1.162 97 S N -0.239 115.453 115.700 -0.014 0.000 3.477 97 S HA -0.120 4.350 4.470 -0.000 0.000 0.371 97 S C 1.364 175.956 174.600 -0.014 0.000 0.965 97 S CA 0.899 59.113 58.200 0.023 0.000 1.239 97 S CB -2.347 60.882 63.200 0.048 0.000 0.918 97 S HN 0.664 nan 8.310 nan 0.000 0.498 98 G N 0.170 108.954 108.800 -0.028 0.000 2.179 98 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 98 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 98 G C 0.755 175.614 174.900 -0.070 0.000 0.977 98 G CA 0.633 45.715 45.100 -0.030 0.000 0.641 98 G HN 0.515 nan 8.290 nan 0.000 0.533 99 K N -0.357 119.966 120.400 -0.129 0.000 2.432 99 K HA 0.300 4.620 4.320 -0.000 0.000 0.196 99 K C 1.180 177.660 176.600 -0.200 0.000 1.038 99 K CA 0.568 56.759 56.287 -0.159 0.000 0.986 99 K CB 0.014 32.396 32.500 -0.196 0.000 0.782 99 K HN 0.554 nan 8.250 nan 0.000 0.485 100 L N 0.964 122.055 121.223 -0.221 0.000 2.341 100 L HA 0.278 4.617 4.340 -0.000 0.000 0.267 100 L C 0.092 176.940 176.870 -0.036 0.000 1.009 100 L CA -1.010 53.744 54.840 -0.142 0.000 0.819 100 L CB 2.131 44.046 42.059 -0.241 0.000 1.323 100 L HN -0.046 nan 8.230 nan 0.000 0.425 101 E N 0.392 120.612 120.200 0.032 0.000 2.422 101 E HA 0.021 4.371 4.350 -0.000 0.000 0.260 101 E C 0.552 177.127 176.600 -0.042 0.000 1.108 101 E CA -0.162 56.228 56.400 -0.017 0.000 0.943 101 E CB 0.604 30.271 29.700 -0.055 0.000 0.961 101 E HN 0.535 nan 8.360 nan 0.000 0.443 102 S N 1.436 117.102 115.700 -0.057 0.000 2.383 102 S HA -0.246 4.223 4.470 -0.000 0.000 0.229 102 S C 1.816 176.365 174.600 -0.085 0.000 1.030 102 S CA 1.808 59.986 58.200 -0.037 0.000 1.002 102 S CB -0.304 62.854 63.200 -0.069 0.000 0.829 102 S HN 0.570 nan 8.310 nan 0.000 0.467 103 R N 0.164 120.513 120.500 -0.252 0.000 2.241 103 R HA -0.085 4.254 4.340 -0.000 0.000 0.224 103 R C 0.762 176.838 176.300 -0.373 0.000 1.101 103 R CA 1.421 57.300 56.100 -0.367 0.000 0.995 103 R CB -0.451 29.540 30.300 -0.515 0.000 0.870 103 R HN 0.417 nan 8.270 nan 0.000 0.463 104 Y N -0.410 119.920 120.300 0.050 0.000 2.467 104 Y HA 0.249 4.799 4.550 -0.001 0.000 0.250 104 Y C 0.459 176.424 175.900 0.108 0.000 1.155 104 Y CA -1.196 56.940 58.100 0.060 0.000 1.249 104 Y CB -0.448 38.013 38.460 0.002 0.000 1.146 104 Y HN 0.109 nan 8.280 nan 0.000 0.524 105 H N 0.876 120.008 119.070 0.103 0.000 2.897 105 H HA -0.031 4.525 4.556 -0.000 0.000 0.347 105 H C 1.562 177.000 175.328 0.185 0.000 1.068 105 H CA 0.697 56.811 56.048 0.110 0.000 1.426 105 H CB 1.625 31.409 29.762 0.037 0.000 1.410 105 H HN 0.213 nan 8.280 nan 0.000 0.597 106 V N 5.302 125.446 119.914 0.383 0.000 2.324 106 V HA -0.329 3.790 4.120 -0.000 0.000 0.250 106 V C 1.689 177.994 176.094 0.351 0.000 1.060 106 V CA 2.385 64.910 62.300 0.375 0.000 1.042 106 V CB -0.259 31.739 31.823 0.292 0.000 0.650 106 V HN 0.726 nan 8.190 nan 0.000 0.450 107 N N -0.262 118.744 118.700 0.509 0.000 2.244 107 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 107 N C 1.814 177.372 175.510 0.080 0.000 1.016 107 N CA 1.874 55.036 53.050 0.186 0.000 0.866 107 N CB -0.706 37.793 38.487 0.021 0.000 0.980 107 N HN 0.530 nan 8.380 nan 0.000 0.430 108 T N 2.020 116.620 114.554 0.076 0.000 2.708 108 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 108 T C 2.096 176.826 174.700 0.050 0.000 1.037 108 T CA 0.765 62.883 62.100 0.031 0.000 1.146 108 T CB -0.239 68.645 68.868 0.027 0.000 0.865 108 T HN 0.148 nan 8.240 nan 0.000 0.435 109 L N 0.610 121.866 121.223 0.055 0.000 2.046 109 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 109 L C 2.939 179.627 176.870 -0.303 0.000 1.077 109 L CA 1.272 56.080 54.840 -0.054 0.000 0.747 109 L CB -1.357 40.729 42.059 0.046 0.000 0.896 109 L HN 0.286 nan 8.230 nan 0.000 0.432 110 T N -0.983 113.419 114.554 -0.254 0.000 2.652 110 T HA -0.272 4.077 4.350 -0.000 0.000 0.267 110 T C 1.756 176.312 174.700 -0.239 0.000 1.039 110 T CA 1.711 63.581 62.100 -0.382 0.000 1.153 110 T CB -0.451 68.386 68.868 -0.052 0.000 0.863 110 T HN 0.294 nan 8.240 nan 0.000 0.428 111 Y N 1.493 121.679 120.300 -0.190 0.000 2.181 111 Y HA -0.136 4.414 4.550 -0.001 0.000 0.288 111 Y C 2.879 178.685 175.900 -0.156 0.000 1.146 111 Y CA 1.531 59.541 58.100 -0.149 0.000 1.164 111 Y CB -0.601 37.793 38.460 -0.109 0.000 0.982 111 Y HN 0.174 nan 8.280 nan 0.000 0.515 112 S N -0.128 115.514 115.700 -0.096 0.000 2.382 112 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 112 S C 2.249 176.709 174.600 -0.234 0.000 1.027 112 S CA 1.157 59.261 58.200 -0.161 0.000 0.991 112 S CB -0.791 62.370 63.200 -0.063 0.000 0.823 112 S HN 0.617 nan 8.310 nan 0.000 0.469 113 A N 1.574 124.208 122.820 -0.311 0.000 1.877 113 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 113 A C 2.519 179.979 177.584 -0.206 0.000 1.186 113 A CA 1.975 53.834 52.037 -0.296 0.000 0.620 113 A CB -1.539 17.050 19.000 -0.685 0.000 0.822 113 A HN 0.802 nan 8.150 nan 0.000 0.443 114 A N -0.206 122.461 122.820 -0.255 0.000 1.908 114 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 114 A C 2.511 179.957 177.584 -0.231 0.000 1.181 114 A CA 2.313 54.224 52.037 -0.209 0.000 0.627 114 A CB -1.047 17.810 19.000 -0.237 0.000 0.818 114 A HN 1.102 nan 8.150 nan 0.000 0.445 115 A N -0.256 122.363 122.820 -0.335 0.000 1.877 115 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 115 A C 2.123 179.607 177.584 -0.167 0.000 1.186 115 A CA 1.890 53.751 52.037 -0.292 0.000 0.620 115 A CB -0.448 18.330 19.000 -0.371 0.000 0.822 115 A HN 0.539 nan 8.150 nan 0.000 0.443 116 K N -0.523 119.794 120.400 -0.140 0.000 2.097 116 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 116 K C 1.386 177.951 176.600 -0.059 0.000 1.050 116 K CA 1.088 57.325 56.287 -0.083 0.000 0.938 116 K CB -0.247 32.215 32.500 -0.063 0.000 0.718 116 K HN 0.450 nan 8.250 nan 0.000 0.442 117 L N 0.525 121.713 121.223 -0.059 0.000 2.591 117 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 117 L C 0.446 177.292 176.870 -0.041 0.000 1.133 117 L CA 0.032 54.854 54.840 -0.031 0.000 0.880 117 L CB -0.152 41.907 42.059 -0.001 0.000 1.033 117 L HN 0.157 nan 8.230 nan 0.000 0.450 118 K N 0.877 121.238 120.400 -0.065 0.000 3.035 118 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 118 K C 0.520 177.086 176.600 -0.057 0.000 1.024 118 K CA 0.359 56.609 56.287 -0.063 0.000 0.748 118 K CB -1.091 31.384 32.500 -0.042 0.000 1.247 118 K HN 0.560 nan 8.250 nan 0.000 0.482 119 G N -0.188 108.570 108.800 -0.071 0.000 2.971 119 G HA2 0.512 4.471 3.960 -0.000 0.000 0.235 119 G HA3 0.512 4.471 3.960 -0.000 0.000 0.235 119 G C -0.848 173.991 174.900 -0.102 0.000 1.351 119 G CA -0.557 44.504 45.100 -0.064 0.000 1.039 119 G HN 0.127 nan 8.290 nan 0.000 0.563 120 E N -0.350 119.782 120.200 -0.113 0.000 2.244 120 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 120 E C -0.463 175.979 176.600 -0.263 0.000 0.914 120 E CA -0.554 55.737 56.400 -0.183 0.000 0.794 120 E CB 1.885 31.478 29.700 -0.179 0.000 1.210 120 E HN 0.514 nan 8.360 nan 0.000 0.414 121 S N 1.453 116.973 115.700 -0.299 0.000 2.532 121 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 121 S C -0.581 173.761 174.600 -0.431 0.000 1.083 121 S CA -0.863 57.178 58.200 -0.265 0.000 1.025 121 S CB 1.374 64.531 63.200 -0.070 0.000 1.056 121 S HN 0.407 nan 8.310 nan 0.000 0.494 122 H N 1.994 121.065 119.070 0.002 0.000 2.708 122 H HA 0.431 4.987 4.556 -0.000 0.000 0.320 122 H C -0.606 174.781 175.328 0.099 0.000 0.991 122 H CA -0.457 55.624 56.048 0.055 0.000 1.243 122 H CB 0.970 30.750 29.762 0.030 0.000 1.446 122 H HN 0.504 nan 8.280 nan 0.000 0.502 123 L N 1.551 122.900 121.223 0.210 0.000 2.421 123 L HA 0.539 4.879 4.340 -0.000 0.000 0.263 123 L C 0.791 177.798 176.870 0.229 0.000 1.122 123 L CA -0.992 53.949 54.840 0.168 0.000 0.804 123 L CB 0.860 42.971 42.059 0.085 0.000 1.150 123 L HN 0.508 nan 8.230 nan 0.000 0.457 124 A N 0.618 123.513 122.820 0.126 0.000 2.260 124 A HA 0.393 4.713 4.320 -0.000 0.000 0.314 124 A C -0.569 177.001 177.584 -0.022 0.000 1.257 124 A CA -0.575 51.453 52.037 -0.014 0.000 0.871 124 A CB 0.203 18.930 19.000 -0.456 0.000 1.166 124 A HN 0.702 nan 8.150 nan 0.000 0.522 125 D N 2.703 123.279 120.400 0.292 0.000 3.058 125 D HA 0.370 5.009 4.640 -0.000 0.000 0.272 125 D C -0.836 175.649 176.300 0.309 0.000 1.350 125 D CA 0.562 54.655 54.000 0.155 0.000 0.863 125 D CB -0.377 40.406 40.800 -0.028 0.000 1.064 125 D HN 0.459 nan 8.370 nan 0.000 0.488 126 F N -1.832 118.295 119.950 0.295 0.000 2.613 126 F HA 0.683 5.210 4.527 0.001 0.000 0.310 126 F C -3.055 172.891 175.800 0.244 0.000 1.085 126 F CA -2.964 55.188 58.000 0.253 0.000 0.945 126 F CB 0.728 39.904 39.000 0.293 0.000 1.298 126 F HN -0.340 nan 8.300 nan 0.000 0.455 127 P HA 0.323 nan 4.420 nan 0.000 0.277 127 P C 0.141 177.670 177.300 0.381 0.000 1.240 127 P CA -0.189 63.081 63.100 0.284 0.000 0.798 127 P CB 1.481 33.313 31.700 0.220 0.000 0.979 128 A N 2.416 125.436 122.820 0.334 0.000 1.933 128 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 128 A C 0.763 178.501 177.584 0.257 0.000 1.175 128 A CA 1.425 53.652 52.037 0.316 0.000 0.628 128 A CB -0.765 18.427 19.000 0.321 0.000 0.814 128 A HN 0.520 nan 8.150 nan 0.000 0.444 129 L N -0.616 120.748 121.223 0.234 0.000 2.385 129 L HA 0.680 5.019 4.340 -0.000 0.000 0.273 129 L C -0.941 176.011 176.870 0.137 0.000 0.990 129 L CA -0.453 54.492 54.840 0.174 0.000 0.821 129 L CB 1.703 43.866 42.059 0.173 0.000 1.279 129 L HN 0.213 nan 8.230 nan 0.000 0.412 130 L N 3.356 124.642 121.223 0.105 0.000 2.313 130 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 130 L C 0.643 177.548 176.870 0.058 0.000 1.010 130 L CA -0.701 54.186 54.840 0.078 0.000 0.814 130 L CB 1.425 43.521 42.059 0.062 0.000 1.304 130 L HN 0.576 nan 8.230 nan 0.000 0.441 131 D N 0.402 120.830 120.400 0.047 0.000 2.144 131 D HA -0.072 4.567 4.640 -0.000 0.000 0.199 131 D C 0.067 176.383 176.300 0.027 0.000 0.984 131 D CA 1.255 55.276 54.000 0.035 0.000 0.834 131 D CB 0.094 40.912 40.800 0.029 0.000 0.955 131 D HN 0.713 nan 8.370 nan 0.000 0.465 132 N N -1.786 116.928 118.700 0.023 0.000 2.825 132 N HA 0.168 4.908 4.740 -0.000 0.000 0.253 132 N C -2.835 172.681 175.510 0.009 0.000 1.426 132 N CA -1.229 51.830 53.050 0.015 0.000 0.851 132 N CB 2.415 40.908 38.487 0.010 0.000 1.470 132 N HN -0.382 nan 8.380 nan 0.000 0.517 133 P HA 0.024 nan 4.420 nan 0.000 0.227 133 P C 1.632 178.922 177.300 -0.017 0.000 1.161 133 P CA 0.033 63.129 63.100 -0.006 0.000 0.788 133 P CB 0.233 31.930 31.700 -0.005 0.000 0.822 134 L N 0.132 121.348 121.223 -0.012 0.000 1.971 134 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 134 L C 2.151 179.008 176.870 -0.022 0.000 1.072 134 L CA 1.960 56.791 54.840 -0.016 0.000 0.758 134 L CB -1.372 40.682 42.059 -0.008 0.000 0.889 134 L HN -0.130 nan 8.230 nan 0.000 0.433 135 I N -1.024 119.539 120.570 -0.012 0.000 2.208 135 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 135 I C 2.720 178.817 176.117 -0.033 0.000 1.097 135 I CA 1.487 62.781 61.300 -0.010 0.000 1.363 135 I CB -0.538 37.468 38.000 0.010 0.000 1.051 135 I HN 0.318 nan 8.210 nan 0.000 0.413 136 R N 1.482 121.959 120.500 -0.039 0.000 2.094 136 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 136 R C 2.032 178.239 176.300 -0.155 0.000 1.137 136 R CA 2.539 58.588 56.100 -0.085 0.000 0.943 136 R CB -0.445 29.819 30.300 -0.061 0.000 0.850 136 R HN 0.467 nan 8.270 nan 0.000 0.433 137 N N -0.988 117.644 118.700 -0.114 0.000 2.120 137 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 137 N C 1.807 177.236 175.510 -0.135 0.000 1.024 137 N CA 1.098 54.071 53.050 -0.129 0.000 0.852 137 N CB -0.323 38.118 38.487 -0.078 0.000 1.003 137 N HN 0.355 nan 8.380 nan 0.000 0.424 138 G N 1.398 110.142 108.800 -0.094 0.000 2.421 138 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 138 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 138 G C 0.841 175.682 174.900 -0.099 0.000 1.171 138 G CA 0.377 45.433 45.100 -0.073 0.000 0.775 138 G HN 0.127 nan 8.290 nan 0.000 0.543 142 S N 0.544 116.251 115.700 0.010 0.000 2.576 142 S HA 0.207 4.677 4.470 -0.000 0.000 0.276 142 S C 1.090 175.736 174.600 0.076 0.000 1.339 142 S CA -0.010 58.227 58.200 0.061 0.000 1.039 142 S CB 1.914 65.179 63.200 0.109 0.000 0.902 142 S HN 0.078 nan 8.310 nan 0.000 0.516 143 Q N 0.837 120.676 119.800 0.066 0.000 2.226 143 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 143 Q C 1.763 177.794 176.000 0.053 0.000 0.975 143 Q CA 2.131 57.957 55.803 0.039 0.000 0.866 143 Q CB -0.653 28.105 28.738 0.033 0.000 0.915 143 Q HN 1.026 nan 8.270 nan 0.000 0.440 144 H N -1.029 118.064 119.070 0.038 0.000 2.326 144 H HA -0.107 4.448 4.556 -0.000 0.000 0.301 144 H C 1.511 176.861 175.328 0.036 0.000 1.081 144 H CA 1.901 57.986 56.048 0.060 0.000 1.334 144 H CB -0.624 29.215 29.762 0.128 0.000 1.385 144 H HN 0.357 nan 8.280 nan 0.000 0.504 145 F N 1.593 121.390 119.950 -0.255 0.000 2.126 145 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 145 F C 2.124 177.653 175.800 -0.451 0.000 1.096 145 F CA 1.648 59.351 58.000 -0.495 0.000 1.255 145 F CB -0.161 38.514 39.000 -0.540 0.000 0.997 145 F HN 0.082 nan 8.300 nan 0.000 0.479 146 K N -0.546 119.728 120.400 -0.211 0.000 2.097 146 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 146 K C 1.973 178.327 176.600 -0.411 0.000 1.049 146 K CA 1.828 57.956 56.287 -0.264 0.000 0.933 146 K CB -0.567 31.875 32.500 -0.096 0.000 0.717 146 K HN 0.279 nan 8.250 nan 0.000 0.442 147 T N 1.883 116.217 114.554 -0.367 0.000 2.737 147 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 147 T C 1.862 176.277 174.700 -0.475 0.000 1.038 147 T CA 0.897 62.771 62.100 -0.377 0.000 1.144 147 T CB -0.038 68.694 68.868 -0.225 0.000 0.866 147 T HN 0.050 nan 8.240 nan 0.000 0.434 148 I N 1.326 121.569 120.570 -0.544 0.000 2.226 148 I HA -0.093 4.076 4.170 -0.000 0.000 0.245 148 I C 2.700 178.176 176.117 -1.069 0.000 1.100 148 I CA 1.154 62.122 61.300 -0.553 0.000 1.374 148 I CB -1.449 36.224 38.000 -0.546 0.000 1.057 148 I HN 0.244 nan 8.210 nan 0.000 0.413 149 S N 0.655 115.522 115.700 -1.389 0.000 2.423 149 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 149 S C 2.168 176.444 174.600 -0.540 0.000 1.014 149 S CA 1.194 58.610 58.200 -1.306 0.000 0.965 149 S CB -0.090 62.424 63.200 -1.144 0.000 0.785 149 S HN 0.465 nan 8.310 nan 0.000 0.495 150 A N -0.051 122.479 122.820 -0.485 0.000 1.969 150 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 150 A C 1.827 179.257 177.584 -0.256 0.000 1.169 150 A CA 1.219 53.055 52.037 -0.335 0.000 0.635 150 A CB -0.897 17.862 19.000 -0.402 0.000 0.810 150 A HN 0.637 nan 8.150 nan 0.000 0.445 151 Y N -1.224 118.967 120.300 -0.182 0.000 2.181 151 Y HA -0.235 4.316 4.550 0.000 0.000 0.288 151 Y C 2.245 178.229 175.900 0.140 0.000 1.146 151 Y CA 1.010 59.094 58.100 -0.027 0.000 1.164 151 Y CB -0.600 37.856 38.460 -0.006 0.000 0.982 151 Y HN 0.481 nan 8.280 nan 0.000 0.515 152 W N 0.423 121.777 121.300 0.091 0.000 2.350 152 W HA -0.169 4.490 4.660 -0.001 0.000 0.289 152 W C 1.682 178.210 176.519 0.015 0.000 1.215 152 W CA 0.968 58.335 57.345 0.036 0.000 1.236 152 W CB -1.165 28.291 29.460 -0.007 0.000 1.130 152 W HN 0.139 nan 8.180 nan 0.000 0.541 153 D N -0.776 119.751 120.400 0.212 0.000 2.310 153 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 153 D C 0.824 177.173 176.300 0.083 0.000 0.965 153 D CA 1.061 55.126 54.000 0.108 0.000 0.879 153 D CB -0.236 40.583 40.800 0.032 0.000 0.921 153 D HN 0.124 nan 8.370 nan 0.000 0.510 154 N N -0.012 118.754 118.700 0.109 0.000 2.365 154 N HA 0.092 4.831 4.740 -0.000 0.000 0.257 154 N C -0.425 175.155 175.510 0.117 0.000 1.287 154 N CA -0.363 52.743 53.050 0.092 0.000 0.882 154 N CB 0.587 39.125 38.487 0.084 0.000 1.250 154 N HN 0.059 nan 8.380 nan 0.000 0.507 155 L N 1.083 122.381 121.223 0.125 0.000 2.499 155 L HA 0.029 4.368 4.340 -0.000 0.000 0.273 155 L C 1.118 178.023 176.870 0.058 0.000 1.195 155 L CA 0.951 55.854 54.840 0.106 0.000 0.882 155 L CB 0.660 42.768 42.059 0.082 0.000 1.133 155 L HN 0.140 nan 8.230 nan 0.000 0.483 156 D N 4.290 124.723 120.400 0.055 0.000 2.338 156 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 156 D C 0.167 176.492 176.300 0.042 0.000 0.967 156 D CA 1.034 55.060 54.000 0.043 0.000 0.896 156 D CB 0.647 41.481 40.800 0.057 0.000 1.028 156 D HN 0.327 nan 8.370 nan 0.000 0.493 157 I N 0.530 121.113 120.570 0.023 0.000 2.619 157 I HA 0.475 4.644 4.170 -0.000 0.000 0.292 157 I C -1.039 175.022 176.117 -0.094 0.000 1.100 157 I CA -0.907 60.398 61.300 0.008 0.000 1.043 157 I CB 2.452 40.459 38.000 0.011 0.000 1.239 157 I HN -0.185 nan 8.210 nan 0.000 0.420 158 A N 5.544 128.299 122.820 -0.109 0.000 2.374 158 A HA 0.869 5.188 4.320 -0.000 0.000 0.317 158 A C -1.571 175.880 177.584 -0.222 0.000 1.094 158 A CA -0.495 51.425 52.037 -0.195 0.000 0.765 158 A CB 1.929 20.844 19.000 -0.143 0.000 1.268 158 A HN 0.551 nan 8.150 nan 0.000 0.438 159 L N 2.983 124.017 121.223 -0.315 0.000 2.372 159 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 159 L C -0.714 176.080 176.870 -0.126 0.000 0.989 159 L CA -0.535 54.170 54.840 -0.225 0.000 0.841 159 L CB 1.439 43.310 42.059 -0.314 0.000 1.225 159 L HN 0.935 nan 8.230 nan 0.000 0.414 160 V N 2.061 121.926 119.914 -0.081 0.000 2.823 160 V HA 1.041 5.161 4.120 -0.000 0.000 0.312 160 V C 0.374 176.453 176.094 -0.024 0.000 1.072 160 V CA -0.054 62.207 62.300 -0.065 0.000 0.937 160 V CB 1.246 33.011 31.823 -0.097 0.000 1.013 160 V HN 0.831 nan 8.190 nan 0.000 0.430 161 G N 3.099 111.895 108.800 -0.006 0.000 2.528 161 G HA2 0.639 4.598 3.960 -0.000 0.000 0.289 161 G HA3 0.639 4.598 3.960 -0.000 0.000 0.289 161 G C -0.648 174.254 174.900 0.004 0.000 1.192 161 G CA -0.761 44.348 45.100 0.015 0.000 0.921 161 G HN 0.729 nan 8.290 nan 0.000 0.512 162 I N 0.950 121.533 120.570 0.021 0.000 2.418 162 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 162 I C 0.779 176.911 176.117 0.026 0.000 1.008 162 I CA -0.510 60.809 61.300 0.033 0.000 1.104 162 I CB 0.833 38.866 38.000 0.055 0.000 1.264 162 I HN 0.551 nan 8.210 nan 0.000 0.438 163 G N 3.854 112.654 108.800 0.000 0.000 2.451 163 G HA2 0.666 4.626 3.960 -0.000 0.000 0.303 163 G HA3 0.666 4.626 3.960 -0.000 0.000 0.303 163 G C -0.432 174.465 174.900 -0.005 0.000 1.166 163 G CA -0.200 44.905 45.100 0.008 0.000 0.884 163 G HN 0.778 nan 8.290 nan 0.000 0.514 164 S N 0.647 116.357 115.700 0.017 0.000 2.611 164 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 164 S C -3.060 171.555 174.600 0.024 0.000 1.131 164 S CA -0.855 57.353 58.200 0.013 0.000 0.826 164 S CB 0.995 64.205 63.200 0.017 0.000 1.095 164 S HN 0.642 nan 8.310 nan 0.000 0.461 188 R N 0.462 120.941 120.500 -0.036 0.000 2.449 188 R HA 0.150 4.489 4.340 -0.000 0.000 0.262 188 R C 0.067 176.364 176.300 -0.005 0.000 1.006 188 R CA 0.586 56.670 56.100 -0.025 0.000 1.104 188 R CB -0.109 30.163 30.300 -0.047 0.000 1.206 188 R HN 0.368 nan 8.270 nan 0.000 0.538 189 Q N -1.952 117.849 119.800 0.003 0.000 2.429 189 Q HA -0.138 4.202 4.340 -0.000 0.000 0.232 189 Q C -0.513 175.503 176.000 0.027 0.000 0.724 189 Q CA 0.922 56.742 55.803 0.028 0.000 1.287 189 Q CB -2.358 26.414 28.738 0.058 0.000 1.429 189 Q HN 0.225 nan 8.270 nan 0.000 0.721 190 V N 1.092 121.001 119.914 -0.009 0.000 2.458 190 V HA 0.201 4.320 4.120 -0.000 0.000 0.287 190 V C 1.627 177.708 176.094 -0.022 0.000 1.009 190 V CA 1.175 63.461 62.300 -0.023 0.000 1.091 190 V CB 1.078 32.854 31.823 -0.079 0.000 0.960 190 V HN 0.459 nan 8.190 nan 0.000 0.476 191 A N 4.191 127.000 122.820 -0.018 0.000 1.956 191 A HA 0.628 4.948 4.320 -0.000 0.000 0.212 191 A C 1.109 178.653 177.584 -0.067 0.000 1.188 191 A CA 0.967 53.003 52.037 -0.002 0.000 0.675 191 A CB 0.055 19.107 19.000 0.087 0.000 0.845 191 A HN 1.075 nan 8.150 nan 0.000 0.455 192 G N -1.101 107.509 108.800 -0.318 0.000 2.554 192 G HA2 0.484 4.444 3.960 -0.000 0.000 0.306 192 G HA3 0.484 4.444 3.960 -0.000 0.000 0.306 192 G C -2.331 172.016 174.900 -0.922 0.000 1.320 192 G CA 0.193 45.040 45.100 -0.422 0.000 0.800 192 G HN 0.399 nan 8.290 nan 0.000 0.481 193 D N -1.260 118.778 120.400 -0.604 0.000 2.753 193 D HA 0.500 5.140 4.640 -0.000 0.000 0.224 193 D C -1.434 174.688 176.300 -0.296 0.000 1.213 193 D CA -0.497 53.086 54.000 -0.695 0.000 0.833 193 D CB 2.396 42.714 40.800 -0.804 0.000 1.607 193 D HN 0.397 nan 8.370 nan 0.000 0.463 194 I N 1.036 121.467 120.570 -0.233 0.000 2.436 194 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 194 I C 0.254 176.167 176.117 -0.339 0.000 1.010 194 I CA -0.719 60.472 61.300 -0.181 0.000 1.098 194 I CB 1.654 39.619 38.000 -0.060 0.000 1.266 194 I HN 0.670 nan 8.210 nan 0.000 0.434 195 C N 5.007 124.076 119.300 -0.386 0.000 4.235 195 C HA -0.188 4.272 4.460 -0.000 0.000 0.301 195 C C 1.330 176.027 174.990 -0.487 0.000 1.409 195 C CA 0.740 59.458 59.018 -0.500 0.000 2.024 195 C CB -3.258 24.211 27.740 -0.451 0.000 1.286 195 C HN 1.261 nan 8.230 nan 0.000 0.746 196 S N -1.868 113.523 115.700 -0.514 0.000 3.559 196 S HA -0.250 4.220 4.470 -0.000 0.000 0.369 196 S C -0.239 173.874 174.600 -0.812 0.000 0.987 196 S CA 1.788 59.622 58.200 -0.609 0.000 1.187 196 S CB -1.042 62.042 63.200 -0.192 0.000 0.914 196 S HN 0.918 nan 8.310 nan 0.000 0.480 197 R N 0.193 120.156 120.500 -0.895 0.000 2.561 197 R HA 0.705 5.045 4.340 -0.000 0.000 0.297 197 R C -0.827 174.982 176.300 -0.819 0.000 0.969 197 R CA -0.583 55.094 56.100 -0.705 0.000 0.879 197 R CB 0.936 31.026 30.300 -0.351 0.000 1.178 197 R HN 0.319 nan 8.270 nan 0.000 0.445 198 F N 3.011 122.828 119.950 -0.223 0.000 2.470 198 F HA 0.625 5.151 4.527 -0.001 0.000 0.329 198 F C 0.089 175.741 175.800 -0.247 0.000 1.072 198 F CA -0.887 56.881 58.000 -0.387 0.000 0.989 198 F CB 1.037 39.886 39.000 -0.253 0.000 1.193 198 F HN 0.379 nan 8.300 nan 0.000 0.481 199 F N -1.486 118.536 119.950 0.120 0.000 2.686 199 F HA 0.644 5.170 4.527 -0.001 0.000 0.311 199 F C -1.167 174.697 175.800 0.106 0.000 1.128 199 F CA -1.560 56.502 58.000 0.102 0.000 0.946 199 F CB 0.777 39.851 39.000 0.123 0.000 1.336 199 F HN 0.442 nan 8.300 nan 0.000 0.457 200 D N 0.369 120.995 120.400 0.377 0.000 2.466 200 D HA 0.310 4.950 4.640 -0.000 0.000 0.262 200 D C 0.744 177.199 176.300 0.258 0.000 1.177 200 D CA -0.528 53.624 54.000 0.253 0.000 1.035 200 D CB 0.681 41.614 40.800 0.222 0.000 1.105 200 D HN 0.431 nan 8.370 nan 0.000 0.551 201 I N -0.415 120.200 120.570 0.075 0.000 2.700 201 I HA -0.184 3.986 4.170 -0.000 0.000 0.261 201 I C 1.492 177.473 176.117 -0.228 0.000 1.219 201 I CA 1.046 62.279 61.300 -0.111 0.000 1.463 201 I CB -0.843 37.002 38.000 -0.258 0.000 1.092 201 I HN 0.410 nan 8.210 nan 0.000 0.452 202 H N 0.044 119.161 119.070 0.079 0.000 2.549 202 H HA 0.362 4.918 4.556 -0.000 0.000 0.279 202 H C 1.737 177.076 175.328 0.018 0.000 1.018 202 H CA 0.716 56.789 56.048 0.042 0.000 1.175 202 H CB 0.313 30.100 29.762 0.041 0.000 1.485 202 H HN 0.364 nan 8.280 nan 0.000 0.543 203 G N 1.003 109.871 108.800 0.114 0.000 2.148 203 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 203 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 203 G C 0.581 175.575 174.900 0.157 0.000 0.981 203 G CA 0.339 45.440 45.100 0.002 0.000 0.670 203 G HN 0.694 nan 8.290 nan 0.000 0.528 207 E N 3.329 123.563 120.200 0.056 0.000 2.360 207 E HA 0.588 4.937 4.350 -0.000 0.000 0.269 207 E C 0.482 177.081 176.600 -0.002 0.000 1.022 207 E CA 0.620 57.044 56.400 0.040 0.000 0.887 207 E CB 1.609 31.326 29.700 0.028 0.000 0.990 207 E HN 1.154 nan 8.360 nan 0.000 0.426 208 T N 0.026 114.576 114.554 -0.006 0.000 2.907 208 T HA 0.433 4.782 4.350 -0.000 0.000 0.290 208 T C 0.425 175.103 174.700 -0.036 0.000 1.066 208 T CA -1.139 60.913 62.100 -0.080 0.000 1.012 208 T CB 1.124 69.859 68.868 -0.221 0.000 1.184 208 T HN 0.370 nan 8.240 nan 0.000 0.522 212 E N 1.661 121.883 120.200 0.037 0.000 2.463 212 E HA 0.252 4.601 4.350 -0.000 0.000 0.191 212 E C 0.478 177.090 176.600 0.019 0.000 1.083 212 E CA 0.291 56.704 56.400 0.021 0.000 0.872 212 E CB 0.079 29.786 29.700 0.011 0.000 0.966 212 E HN 0.623 nan 8.360 nan 0.000 0.491 213 K N -0.485 119.938 120.400 0.038 0.000 2.438 213 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 213 K C 0.061 176.701 176.600 0.067 0.000 1.081 213 K CA 0.105 56.419 56.287 0.044 0.000 1.053 213 K CB 1.254 33.785 32.500 0.052 0.000 0.908 213 K HN -0.154 nan 8.250 nan 0.000 0.556 214 T N 1.428 116.025 114.554 0.071 0.000 2.824 214 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 214 T C -0.970 173.793 174.700 0.105 0.000 0.995 214 T CA -0.433 61.725 62.100 0.096 0.000 1.009 214 T CB 1.312 70.231 68.868 0.086 0.000 0.955 214 T HN -0.144 nan 8.240 nan 0.000 0.452 215 L N 4.372 125.704 121.223 0.182 0.000 2.337 215 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 215 L C 0.097 177.230 176.870 0.438 0.000 1.018 215 L CA 0.040 55.071 54.840 0.317 0.000 0.876 215 L CB 0.245 42.543 42.059 0.399 0.000 1.236 215 L HN 0.890 nan 8.230 nan 0.000 0.436 216 S N 1.892 117.778 115.700 0.310 0.000 2.636 216 S HA 0.559 5.028 4.470 -0.000 0.000 0.268 216 S C -0.470 173.909 174.600 -0.368 0.000 1.159 216 S CA -0.933 57.227 58.200 -0.066 0.000 0.815 216 S CB 0.679 63.743 63.200 -0.225 0.000 1.130 216 S HN 0.297 nan 8.310 nan 0.000 0.471 217 I N 1.714 121.690 120.570 -0.989 0.000 2.752 217 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 217 I C 0.620 176.564 176.117 -0.288 0.000 1.188 217 I CA 0.081 60.917 61.300 -0.773 0.000 1.427 217 I CB 0.405 37.843 38.000 -0.936 0.000 1.365 217 I HN 0.623 nan 8.210 nan 0.000 0.585 221 K N 1.584 121.997 120.400 0.022 0.000 2.103 221 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 221 K C 1.908 178.506 176.600 -0.003 0.000 1.052 221 K CA 0.561 56.863 56.287 0.024 0.000 0.945 221 K CB -0.473 32.059 32.500 0.053 0.000 0.722 221 K HN 0.238 nan 8.250 nan 0.000 0.443 222 L N 2.171 123.374 121.223 -0.034 0.000 2.042 222 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 222 L C 1.788 178.652 176.870 -0.009 0.000 1.076 222 L CA 1.856 56.670 54.840 -0.042 0.000 0.749 222 L CB -0.364 41.658 42.059 -0.062 0.000 0.893 222 L HN 0.043 nan 8.230 nan 0.000 0.432 223 K N -1.087 119.324 120.400 0.019 0.000 2.360 223 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 223 K C 1.925 178.511 176.600 -0.023 0.000 1.046 223 K CA 1.086 57.374 56.287 0.001 0.000 0.945 223 K CB -0.086 32.422 32.500 0.012 0.000 0.750 223 K HN 0.524 nan 8.250 nan 0.000 0.464 224 Q N 0.112 119.904 119.800 -0.014 0.000 2.432 224 Q HA 0.110 4.449 4.340 -0.000 0.000 0.205 224 Q C 0.151 176.131 176.000 -0.033 0.000 0.945 224 Q CA -0.195 55.596 55.803 -0.020 0.000 0.924 224 Q CB 0.405 29.143 28.738 -0.001 0.000 1.016 224 Q HN 0.217 nan 8.270 nan 0.000 0.503 225 A N 0.918 123.718 122.820 -0.033 0.000 2.498 225 A HA -0.005 4.315 4.320 -0.000 0.000 0.239 225 A C 0.922 178.450 177.584 -0.092 0.000 1.068 225 A CA -0.050 51.964 52.037 -0.039 0.000 0.766 225 A CB 0.383 19.366 19.000 -0.028 0.000 1.003 225 A HN 0.323 nan 8.150 nan 0.000 0.497 226 R N 0.589 121.018 120.500 -0.118 0.000 2.083 226 R HA -0.113 4.226 4.340 -0.000 0.000 0.237 226 R C -0.654 175.326 176.300 -0.533 0.000 1.137 226 R CA 1.568 57.484 56.100 -0.306 0.000 0.951 226 R CB -0.143 30.006 30.300 -0.252 0.000 0.851 226 R HN 0.754 nan 8.270 nan 0.000 0.434 227 Y N -1.087 119.191 120.300 -0.037 0.000 2.361 227 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 227 Y C -0.676 175.186 175.900 -0.063 0.000 0.965 227 Y CA -0.867 57.205 58.100 -0.047 0.000 1.091 227 Y CB 2.251 40.684 38.460 -0.046 0.000 1.182 227 Y HN -0.145 nan 8.280 nan 0.000 0.450 228 S N 5.137 120.880 115.700 0.071 0.000 2.520 228 S HA 0.572 5.042 4.470 -0.000 0.000 0.324 228 S C -0.831 173.774 174.600 0.009 0.000 1.069 228 S CA -0.475 57.730 58.200 0.009 0.000 1.121 228 S CB -0.311 62.878 63.200 -0.018 0.000 0.971 228 S HN 0.582 nan 8.310 nan 0.000 0.463 229 I N 4.817 125.378 120.570 -0.016 0.000 2.307 229 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 229 I C 1.051 177.144 176.117 -0.040 0.000 1.021 229 I CA -0.630 60.655 61.300 -0.025 0.000 1.224 229 I CB 1.190 39.164 38.000 -0.044 0.000 1.376 229 I HN 0.670 nan 8.210 nan 0.000 0.470 230 G N 7.023 115.802 108.800 -0.034 0.000 2.372 230 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 230 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 230 G C -0.782 174.106 174.900 -0.021 0.000 1.177 230 G CA -0.394 44.688 45.100 -0.031 0.000 0.842 230 G HN 0.638 nan 8.290 nan 0.000 0.503 231 I N 1.811 122.376 120.570 -0.008 0.000 2.410 231 I HA 0.734 4.904 4.170 -0.000 0.000 0.286 231 I C -0.193 175.929 176.117 0.008 0.000 1.009 231 I CA -0.441 60.861 61.300 0.004 0.000 1.111 231 I CB 1.292 39.303 38.000 0.017 0.000 1.262 231 I HN 0.750 nan 8.210 nan 0.000 0.443 235 E N 0.897 121.122 120.200 0.041 0.000 2.418 235 E HA -0.084 4.265 4.350 -0.000 0.000 0.197 235 E C 1.114 177.770 176.600 0.093 0.000 1.026 235 E CA 1.147 57.568 56.400 0.034 0.000 0.862 235 E CB -0.067 29.622 29.700 -0.018 0.000 0.799 235 E HN 0.788 nan 8.360 nan 0.000 0.518 236 E N 1.294 121.542 120.200 0.081 0.000 2.166 236 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 236 E C 1.682 178.337 176.600 0.092 0.000 0.967 236 E CA 0.246 56.693 56.400 0.079 0.000 0.840 236 E CB -0.042 29.686 29.700 0.046 0.000 0.795 236 E HN 0.094 nan 8.360 nan 0.000 0.470 237 K N 0.711 121.163 120.400 0.087 0.000 2.365 237 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 237 K C 1.784 178.441 176.600 0.095 0.000 1.045 237 K CA 0.408 56.739 56.287 0.073 0.000 0.962 237 K CB -0.222 32.311 32.500 0.055 0.000 0.759 237 K HN 0.150 nan 8.250 nan 0.000 0.469 238 Y N 2.180 122.487 120.300 0.012 0.000 2.038 238 Y HA -0.451 4.099 4.550 -0.000 0.000 0.266 238 Y C 2.515 178.424 175.900 0.015 0.000 1.220 238 Y CA 2.389 60.494 58.100 0.009 0.000 1.107 238 Y CB -0.408 38.059 38.460 0.012 0.000 0.932 238 Y HN 0.176 nan 8.280 nan 0.000 0.500 239 S N -0.529 115.077 115.700 -0.156 0.000 2.382 239 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 239 S C 2.188 176.718 174.600 -0.117 0.000 1.027 239 S CA 1.030 59.087 58.200 -0.238 0.000 0.991 239 S CB -1.443 61.725 63.200 -0.052 0.000 0.823 239 S HN 0.648 nan 8.310 nan 0.000 0.469 240 G N 2.099 110.890 108.800 -0.015 0.000 2.408 240 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.217 240 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.217 240 G C 1.338 176.307 174.900 0.115 0.000 1.150 240 G CA 0.857 46.019 45.100 0.103 0.000 0.776 240 G HN 0.453 nan 8.290 nan 0.000 0.542 241 I N 1.526 122.082 120.570 -0.023 0.000 2.179 241 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 241 I C 2.743 178.734 176.117 -0.209 0.000 1.088 241 I CA 0.424 61.669 61.300 -0.092 0.000 1.357 241 I CB -0.994 36.951 38.000 -0.092 0.000 1.051 241 I HN 0.093 nan 8.210 nan 0.000 0.409 242 I N 0.986 121.387 120.570 -0.281 0.000 2.179 242 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 242 I C 2.663 178.638 176.117 -0.237 0.000 1.088 242 I CA 1.678 62.782 61.300 -0.328 0.000 1.357 242 I CB -1.705 36.077 38.000 -0.364 0.000 1.051 242 I HN 0.215 nan 8.210 nan 0.000 0.409 243 G N 0.494 109.228 108.800 -0.110 0.000 2.422 243 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 243 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 243 G C 1.865 176.503 174.900 -0.436 0.000 1.146 243 G CA 0.959 46.016 45.100 -0.072 0.000 0.769 243 G HN 0.493 nan 8.290 nan 0.000 0.547 244 A N 0.682 123.264 122.820 -0.398 0.000 1.858 244 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 244 A C 2.449 179.803 177.584 -0.383 0.000 1.190 244 A CA 1.373 53.144 52.037 -0.442 0.000 0.617 244 A CB -0.473 18.438 19.000 -0.148 0.000 0.827 244 A HN 0.344 nan 8.150 nan 0.000 0.443 245 L N -1.059 119.937 121.223 -0.377 0.000 2.017 245 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 245 L C 2.873 179.579 176.870 -0.274 0.000 1.073 245 L CA 1.726 56.326 54.840 -0.400 0.000 0.745 245 L CB -0.521 41.047 42.059 -0.817 0.000 0.894 245 L HN 0.325 nan 8.230 nan 0.000 0.432 246 R N -0.151 120.213 120.500 -0.227 0.000 2.105 246 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 246 R C 2.246 178.390 176.300 -0.259 0.000 1.135 246 R CA 1.295 57.322 56.100 -0.122 0.000 0.967 246 R CB -0.694 29.575 30.300 -0.051 0.000 0.861 246 R HN 0.450 nan 8.270 nan 0.000 0.442 247 G N 0.263 108.771 108.800 -0.486 0.000 2.650 247 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 247 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 247 G C 0.139 174.408 174.900 -1.052 0.000 1.136 247 G CA -0.043 44.526 45.100 -0.884 0.000 0.789 247 G HN 0.233 nan 8.290 nan 0.000 0.536 248 K N -1.272 118.729 120.400 -0.664 0.000 3.129 248 K HA -0.220 4.099 4.320 -0.000 0.000 0.273 248 K C 0.469 176.811 176.600 -0.431 0.000 1.123 248 K CA 0.617 56.646 56.287 -0.430 0.000 0.800 248 K CB -1.643 30.683 32.500 -0.290 0.000 1.238 248 K HN 0.506 nan 8.250 nan 0.000 0.492 249 Y N -0.121 120.053 120.300 -0.209 0.000 2.457 249 Y HA 0.116 4.666 4.550 -0.001 0.000 0.292 249 Y C 1.476 177.288 175.900 -0.147 0.000 1.125 249 Y CA 0.550 58.538 58.100 -0.186 0.000 1.254 249 Y CB 0.138 38.450 38.460 -0.247 0.000 1.012 249 Y HN 0.298 nan 8.280 nan 0.000 0.555 250 I N -1.985 118.551 120.570 -0.056 0.000 2.740 250 I HA 0.472 4.642 4.170 -0.000 0.000 0.303 250 I C 0.116 176.193 176.117 -0.066 0.000 1.044 250 I CA -0.981 60.288 61.300 -0.051 0.000 1.064 250 I CB 2.284 40.250 38.000 -0.057 0.000 1.249 250 I HN -0.076 nan 8.210 nan 0.000 0.433 251 N N 2.361 121.046 118.700 -0.025 0.000 2.160 251 N HA 0.248 4.987 4.740 -0.000 0.000 0.226 251 N C -0.816 174.719 175.510 0.042 0.000 1.256 251 N CA -0.212 52.834 53.050 -0.006 0.000 0.890 251 N CB 0.128 38.605 38.487 -0.016 0.000 1.116 251 N HN 0.702 nan 8.380 nan 0.000 0.517 252 C N 0.336 119.656 119.300 0.034 0.000 2.898 252 C HA 0.749 5.208 4.460 -0.000 0.000 0.304 252 C C -0.958 174.022 174.990 -0.016 0.000 1.237 252 C CA -1.064 57.969 59.018 0.025 0.000 1.529 252 C CB 1.164 28.924 27.740 0.034 0.000 2.021 252 C HN 0.360 nan 8.230 nan 0.000 0.474 253 L N 2.001 123.211 121.223 -0.022 0.000 2.408 253 L HA 0.846 5.185 4.340 -0.000 0.000 0.268 253 L C -1.118 175.740 176.870 -0.020 0.000 0.986 253 L CA -0.183 54.635 54.840 -0.036 0.000 0.820 253 L CB 1.904 43.926 42.059 -0.061 0.000 1.303 253 L HN 0.549 nan 8.230 nan 0.000 0.411 254 V N 4.379 124.284 119.914 -0.015 0.000 2.378 254 V HA 0.803 4.923 4.120 -0.000 0.000 0.288 254 V C 0.018 176.112 176.094 -0.000 0.000 1.016 254 V CA -0.116 62.183 62.300 -0.001 0.000 0.840 254 V CB 1.166 32.995 31.823 0.010 0.000 0.994 254 V HN 0.942 nan 8.190 nan 0.000 0.431 255 T N 3.876 118.429 114.554 -0.001 0.000 2.671 255 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 255 T C -1.077 173.623 174.700 0.000 0.000 1.238 255 T CA -0.573 61.528 62.100 0.002 0.000 1.020 255 T CB 1.800 70.668 68.868 0.000 0.000 1.503 255 T HN 0.880 nan 8.240 nan 0.000 0.497 256 N N -0.114 118.590 118.700 0.006 0.000 2.483 256 N HA 0.444 5.183 4.740 -0.000 0.000 0.285 256 N C 0.922 176.439 175.510 0.012 0.000 1.210 256 N CA -0.752 52.300 53.050 0.002 0.000 0.931 256 N CB 1.495 39.985 38.487 0.005 0.000 1.220 256 N HN 0.309 nan 8.380 nan 0.000 0.542 257 S N 0.328 116.035 115.700 0.012 0.000 2.368 257 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 257 S C 1.986 176.608 174.600 0.036 0.000 1.044 257 S CA 2.117 60.335 58.200 0.030 0.000 1.062 257 S CB -0.617 62.601 63.200 0.030 0.000 0.931 257 S HN 0.757 nan 8.310 nan 0.000 0.440 258 S N 1.327 117.042 115.700 0.025 0.000 2.356 258 S HA -0.128 4.341 4.470 -0.000 0.000 0.223 258 S C 1.975 176.587 174.600 0.021 0.000 1.032 258 S CA 1.643 59.855 58.200 0.019 0.000 1.005 258 S CB -1.298 61.907 63.200 0.009 0.000 0.867 258 S HN 0.529 nan 8.310 nan 0.000 0.449 259 T N 2.993 117.565 114.554 0.030 0.000 2.708 259 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 259 T C 2.262 177.004 174.700 0.071 0.000 1.037 259 T CA 1.371 63.504 62.100 0.055 0.000 1.146 259 T CB -0.923 67.981 68.868 0.059 0.000 0.865 259 T HN 0.599 nan 8.240 nan 0.000 0.435 260 A N 1.987 124.838 122.820 0.052 0.000 1.873 260 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 260 A C 2.228 179.851 177.584 0.065 0.000 1.193 260 A CA 2.039 54.108 52.037 0.052 0.000 0.629 260 A CB -0.773 18.244 19.000 0.028 0.000 0.826 260 A HN 0.623 nan 8.150 nan 0.000 0.447 261 E N -0.689 119.549 120.200 0.062 0.000 2.058 261 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 261 E C 1.883 178.519 176.600 0.060 0.000 0.997 261 E CA 1.294 57.737 56.400 0.072 0.000 0.801 261 E CB -0.341 29.407 29.700 0.080 0.000 0.746 261 E HN 0.421 nan 8.360 nan 0.000 0.450 262 L N 0.595 121.835 121.223 0.028 0.000 2.079 262 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 262 L C 2.245 179.205 176.870 0.150 0.000 1.081 262 L CA 1.466 56.279 54.840 -0.045 0.000 0.752 262 L CB -0.543 41.389 42.059 -0.212 0.000 0.896 262 L HN 0.164 nan 8.230 nan 0.000 0.433 263 L N -1.746 119.631 121.223 0.255 0.000 2.275 263 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 263 L C 1.048 178.105 176.870 0.312 0.000 1.119 263 L CA 0.315 55.369 54.840 0.357 0.000 0.790 263 L CB -0.261 41.946 42.059 0.246 0.000 0.919 263 L HN 0.145 nan 8.230 nan 0.000 0.443 264 L N 0.000 121.325 121.223 0.170 0.000 2.949 264 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 264 L CA 0.000 54.886 54.840 0.076 0.000 0.813 264 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502