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 1ibr_1_A DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVATLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG QEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.799 176.094 -0.492 0.000 1.182 9 V CA 0.000 62.102 62.300 -0.329 0.000 1.235 9 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 10 Q N 3.575 122.964 119.800 -0.684 0.000 2.421 10 Q HA 0.935 5.247 4.340 -0.045 0.000 0.280 10 Q C -1.980 173.479 176.000 -0.901 0.000 1.085 10 Q CA -0.877 54.548 55.803 -0.630 0.000 0.807 10 Q CB 3.190 31.767 28.738 -0.268 0.000 1.405 10 Q HN 0.416 nan 8.270 nan 0.000 0.419 11 F N -0.049 119.864 119.950 -0.062 0.000 2.578 11 F HA 0.441 4.967 4.527 -0.002 0.000 0.311 11 F C -0.362 175.543 175.800 0.175 0.000 1.094 11 F CA -0.947 57.075 58.000 0.036 0.000 0.923 11 F CB 2.338 41.348 39.000 0.017 0.000 1.230 11 F HN 0.506 nan 8.300 nan 0.000 0.450 12 K N 3.549 124.152 120.400 0.339 0.000 2.312 12 K HA 0.529 4.822 4.320 -0.045 0.000 0.287 12 K C -1.393 175.380 176.600 0.288 0.000 1.062 12 K CA -0.288 56.163 56.287 0.274 0.000 0.934 12 K CB 0.635 33.174 32.500 0.064 0.000 1.027 12 K HN 0.798 nan 8.250 nan 0.000 0.478 13 L N 5.938 127.388 121.223 0.378 0.000 2.333 13 L HA 0.422 4.734 4.340 -0.045 0.000 0.280 13 L C -0.930 176.097 176.870 0.261 0.000 1.004 13 L CA -0.966 54.060 54.840 0.310 0.000 0.820 13 L CB 1.670 43.962 42.059 0.388 0.000 1.247 13 L HN 0.486 nan 8.230 nan 0.000 0.416 14 V N 3.285 123.275 119.914 0.126 0.000 2.370 14 V HA 0.491 4.584 4.120 -0.045 0.000 0.283 14 V C -0.620 175.514 176.094 0.065 0.000 1.023 14 V CA -0.741 61.634 62.300 0.125 0.000 0.857 14 V CB 1.463 33.285 31.823 -0.002 0.000 0.985 14 V HN 0.670 nan 8.190 nan 0.000 0.443 15 L N 7.594 128.889 121.223 0.121 0.000 2.255 15 L HA 0.788 5.101 4.340 -0.045 0.000 0.289 15 L C -0.060 176.796 176.870 -0.022 0.000 1.046 15 L CA 0.072 54.941 54.840 0.049 0.000 0.816 15 L CB 1.149 43.282 42.059 0.123 0.000 1.197 15 L HN 0.911 nan 8.230 nan 0.000 0.427 16 V N 2.369 122.189 119.914 -0.157 0.000 3.102 16 V HA 1.139 5.232 4.120 -0.045 0.000 0.312 16 V C -0.162 175.514 176.094 -0.696 0.000 1.135 16 V CA 0.056 62.120 62.300 -0.394 0.000 1.022 16 V CB 1.411 33.053 31.823 -0.301 0.000 1.056 16 V HN 1.168 nan 8.190 nan 0.000 0.436 17 G N 0.828 108.805 108.800 -1.372 0.000 2.350 17 G HA2 0.327 4.260 3.960 -0.045 0.000 0.305 17 G HA3 0.327 4.260 3.960 -0.045 0.000 0.305 17 G C -1.614 172.896 174.900 -0.649 0.000 1.479 17 G CA -0.595 43.787 45.100 -1.196 0.000 0.949 17 G HN 0.968 nan 8.290 nan 0.000 0.651 18 D N -0.234 120.154 120.400 -0.020 0.000 2.406 18 D HA 0.426 5.038 4.640 -0.045 0.000 0.234 18 D C 1.337 177.717 176.300 0.134 0.000 1.196 18 D CA 1.341 55.505 54.000 0.274 0.000 0.881 18 D CB 0.504 41.486 40.800 0.304 0.000 1.205 18 D HN 0.777 nan 8.370 nan 0.000 0.453 19 G N -0.790 108.131 108.800 0.202 0.000 2.398 19 G HA2 0.399 4.332 3.960 -0.045 0.000 0.246 19 G HA3 0.399 4.332 3.960 -0.045 0.000 0.246 19 G C 1.036 175.975 174.900 0.064 0.000 1.289 19 G CA -0.012 45.204 45.100 0.193 0.000 0.869 19 G HN 0.789 nan 8.290 nan 0.000 0.543 20 G N 1.172 109.869 108.800 -0.172 0.000 2.179 20 G HA2 -0.284 3.649 3.960 -0.045 0.000 0.260 20 G HA3 -0.284 3.649 3.960 -0.045 0.000 0.260 20 G C 1.283 176.029 174.900 -0.256 0.000 0.977 20 G CA 1.267 46.047 45.100 -0.533 0.000 0.641 20 G HN 1.707 nan 8.290 nan 0.000 0.533 21 T N -1.867 112.614 114.554 -0.122 0.000 3.085 21 T HA 0.399 4.722 4.350 -0.045 0.000 0.263 21 T C 2.263 176.909 174.700 -0.090 0.000 1.127 21 T CA 1.549 63.603 62.100 -0.076 0.000 1.103 21 T CB 0.181 69.022 68.868 -0.045 0.000 0.921 21 T HN 2.225 nan 8.240 nan 0.000 0.510 22 G N 1.435 110.176 108.800 -0.097 0.000 2.131 22 G HA2 -0.237 3.696 3.960 -0.045 0.000 0.201 22 G HA3 -0.237 3.696 3.960 -0.045 0.000 0.201 22 G C 0.687 175.617 174.900 0.051 0.000 1.000 22 G CA 0.221 45.304 45.100 -0.028 0.000 0.680 22 G HN 0.518 nan 8.290 nan 0.000 0.514 23 K N -0.362 120.055 120.400 0.028 0.000 2.009 23 K HA -0.082 4.210 4.320 -0.045 0.000 0.210 23 K C 2.581 179.297 176.600 0.193 0.000 1.049 23 K CA 1.949 58.298 56.287 0.103 0.000 0.929 23 K CB -0.378 32.147 32.500 0.041 0.000 0.714 23 K HN 0.318 nan 8.250 nan 0.000 0.440 24 T N 0.881 115.509 114.554 0.122 0.000 2.708 24 T HA -0.129 4.193 4.350 -0.045 0.000 0.266 24 T C 1.992 176.739 174.700 0.079 0.000 1.037 24 T CA 1.861 64.023 62.100 0.102 0.000 1.146 24 T CB -0.424 68.493 68.868 0.082 0.000 0.865 24 T HN 0.292 nan 8.240 nan 0.000 0.435 25 T N 1.978 116.571 114.554 0.064 0.000 2.684 25 T HA -0.098 4.224 4.350 -0.045 0.000 0.267 25 T C 1.552 176.345 174.700 0.155 0.000 1.036 25 T CA 1.208 63.321 62.100 0.022 0.000 1.148 25 T CB -0.573 68.271 68.868 -0.040 0.000 0.863 25 T HN 0.358 nan 8.240 nan 0.000 0.436 26 F N 1.961 121.973 119.950 0.104 0.000 2.095 26 F HA -0.154 4.343 4.527 -0.050 0.000 0.298 26 F C 2.207 178.192 175.800 0.308 0.000 1.104 26 F CA 0.853 58.984 58.000 0.217 0.000 1.232 26 F CB -0.709 38.402 39.000 0.186 0.000 0.987 26 F HN -0.064 nan 8.300 nan 0.000 0.475 27 V N 0.787 120.773 119.914 0.121 0.000 2.307 27 V HA -0.262 3.831 4.120 -0.045 0.000 0.245 27 V C 2.552 178.602 176.094 -0.074 0.000 1.045 27 V CA 1.917 64.211 62.300 -0.010 0.000 1.024 27 V CB -0.676 31.175 31.823 0.048 0.000 0.651 27 V HN 0.196 nan 8.190 nan 0.000 0.449 28 K N 0.355 120.706 120.400 -0.081 0.000 2.063 28 K HA -0.215 4.078 4.320 -0.045 0.000 0.208 28 K C 2.211 178.775 176.600 -0.060 0.000 1.048 28 K CA 1.731 57.948 56.287 -0.117 0.000 0.928 28 K CB -0.506 31.930 32.500 -0.107 0.000 0.713 28 K HN 0.391 nan 8.250 nan 0.000 0.442 29 R N 0.695 121.190 120.500 -0.009 0.000 2.096 29 R HA -0.172 4.141 4.340 -0.045 0.000 0.240 29 R C 2.036 178.323 176.300 -0.022 0.000 1.139 29 R CA 1.849 57.954 56.100 0.009 0.000 0.952 29 R CB -0.446 29.893 30.300 0.066 0.000 0.854 29 R HN 0.344 nan 8.270 nan 0.000 0.436 30 H N -0.937 118.102 119.070 -0.051 0.000 2.428 30 H HA -0.026 4.505 4.556 -0.041 0.000 0.296 30 H C 1.519 176.729 175.328 -0.196 0.000 1.062 30 H CA 1.354 57.325 56.048 -0.128 0.000 1.350 30 H CB 0.060 29.603 29.762 -0.366 0.000 1.403 30 H HN 0.121 nan 8.280 nan 0.000 0.533 31 L N 0.094 121.270 121.223 -0.078 0.000 1.993 31 L HA -0.109 4.204 4.340 -0.045 0.000 0.206 31 L C 2.332 179.143 176.870 -0.099 0.000 1.074 31 L CA 2.365 57.127 54.840 -0.131 0.000 0.746 31 L CB -0.700 41.254 42.059 -0.175 0.000 0.896 31 L HN 0.457 nan 8.230 nan 0.000 0.435 32 T N -5.237 109.270 114.554 -0.078 0.000 2.990 32 T HA 0.352 4.675 4.350 -0.045 0.000 0.250 32 T C 1.396 176.075 174.700 -0.035 0.000 1.041 32 T CA 0.478 62.545 62.100 -0.056 0.000 1.010 32 T CB 0.443 69.278 68.868 -0.055 0.000 1.003 32 T HN 0.555 nan 8.240 nan 0.000 0.499 33 G N 1.169 109.954 108.800 -0.026 0.000 2.175 33 G HA2 -0.239 3.694 3.960 -0.045 0.000 0.244 33 G HA3 -0.239 3.694 3.960 -0.045 0.000 0.244 33 G C -0.167 174.732 174.900 -0.002 0.000 0.982 33 G CA 0.229 45.319 45.100 -0.015 0.000 0.641 33 G HN 0.830 nan 8.290 nan 0.000 0.527 34 E N -0.375 119.826 120.200 0.003 0.000 2.313 34 E HA 0.565 4.887 4.350 -0.045 0.000 0.272 34 E C -0.859 175.786 176.600 0.075 0.000 1.038 34 E CA -1.039 55.379 56.400 0.029 0.000 0.863 34 E CB 0.465 30.163 29.700 -0.003 0.000 1.060 34 E HN 0.185 nan 8.360 nan 0.000 0.402 35 F N 3.825 123.757 119.950 -0.030 0.000 2.334 35 F HA 0.210 4.709 4.527 -0.046 0.000 0.367 35 F C -0.282 175.518 175.800 -0.000 0.000 1.115 35 F CA -0.914 57.077 58.000 -0.016 0.000 1.116 35 F CB 0.902 39.889 39.000 -0.022 0.000 1.230 35 F HN 0.370 nan 8.300 nan 0.000 0.484 36 E N 5.113 124.931 120.200 -0.637 0.000 2.265 36 E HA 0.090 4.413 4.350 -0.045 0.000 0.272 36 E C 0.253 176.378 176.600 -0.792 0.000 1.067 36 E CA 0.397 56.492 56.400 -0.508 0.000 0.900 36 E CB 0.796 30.316 29.700 -0.300 0.000 1.017 36 E HN 0.740 nan 8.360 nan 0.000 0.431 37 K N 3.129 123.290 120.400 -0.398 0.000 2.262 37 K HA 0.078 4.371 4.320 -0.045 0.000 0.200 37 K C 0.221 176.779 176.600 -0.070 0.000 1.049 37 K CA 0.519 56.697 56.287 -0.182 0.000 0.979 37 K CB 0.226 32.755 32.500 0.049 0.000 0.773 37 K HN 0.328 nan 8.250 nan 0.000 0.474 38 K N 0.721 121.088 120.400 -0.056 0.000 2.126 38 K HA 0.085 4.378 4.320 -0.045 0.000 0.257 38 K C -0.807 175.855 176.600 0.103 0.000 1.007 38 K CA -0.625 55.680 56.287 0.029 0.000 0.928 38 K CB 0.582 33.094 32.500 0.019 0.000 1.013 38 K HN -0.157 nan 8.250 nan 0.000 0.473 39 Y N 1.712 122.004 120.300 -0.012 0.000 2.478 39 Y HA 0.286 4.809 4.550 -0.045 0.000 0.329 39 Y C -1.301 174.611 175.900 0.020 0.000 0.967 39 Y CA -1.379 56.727 58.100 0.009 0.000 1.255 39 Y CB 0.507 38.988 38.460 0.035 0.000 1.103 39 Y HN 0.163 nan 8.280 nan 0.000 0.497 40 V N 6.628 126.677 119.914 0.226 0.000 2.325 40 V HA 0.533 4.626 4.120 -0.045 0.000 0.280 40 V C 0.320 176.456 176.094 0.069 0.000 1.016 40 V CA -1.024 61.275 62.300 -0.003 0.000 0.818 40 V CB 0.681 32.504 31.823 -0.001 0.000 1.019 40 V HN 0.973 nan 8.190 nan 0.000 0.434 41 A N 3.885 126.672 122.820 -0.055 0.000 2.587 41 A HA 0.295 4.588 4.320 -0.045 0.000 0.235 41 A C 0.798 178.426 177.584 0.074 0.000 1.044 41 A CA 0.583 52.724 52.037 0.173 0.000 0.754 41 A CB -0.142 19.021 19.000 0.272 0.000 0.968 41 A HN 0.725 nan 8.150 nan 0.000 0.509 42 T N 3.711 118.363 114.554 0.162 0.000 2.884 42 T HA 0.364 4.687 4.350 -0.045 0.000 0.298 42 T C 0.054 174.786 174.700 0.052 0.000 0.998 42 T CA -0.075 62.075 62.100 0.082 0.000 1.124 42 T CB 0.281 69.217 68.868 0.113 0.000 0.931 42 T HN 0.369 nan 8.240 nan 0.000 0.531 43 L N 4.209 125.411 121.223 -0.036 0.000 2.264 43 L HA 0.384 4.697 4.340 -0.045 0.000 0.287 43 L C 1.470 178.378 176.870 0.064 0.000 1.039 43 L CA 0.637 55.456 54.840 -0.034 0.000 0.829 43 L CB -0.183 41.790 42.059 -0.144 0.000 1.211 43 L HN 1.059 nan 8.230 nan 0.000 0.427 44 G N 4.169 113.077 108.800 0.180 0.000 5.306 44 G HA2 -0.269 3.664 3.960 -0.045 0.000 0.318 44 G HA3 -0.269 3.664 3.960 -0.045 0.000 0.318 44 G C 0.108 175.002 174.900 -0.009 0.000 1.413 44 G CA 0.417 45.667 45.100 0.250 0.000 0.981 44 G HN 0.612 nan 8.290 nan 0.000 0.788 45 V N 0.354 120.152 119.914 -0.192 0.000 3.225 45 V HA 0.696 4.789 4.120 -0.045 0.000 0.293 45 V C -1.767 174.173 176.094 -0.258 0.000 1.405 45 V CA 0.290 62.371 62.300 -0.365 0.000 1.038 45 V CB 2.031 33.302 31.823 -0.920 0.000 1.123 45 V HN 0.987 nan 8.190 nan 0.000 0.447 46 E N 2.673 122.737 120.200 -0.226 0.000 2.265 46 E HA 0.627 4.950 4.350 -0.045 0.000 0.262 46 E C -1.756 174.610 176.600 -0.389 0.000 0.889 46 E CA -0.484 55.756 56.400 -0.266 0.000 0.789 46 E CB 2.143 31.799 29.700 -0.074 0.000 1.221 46 E HN 0.566 nan 8.360 nan 0.000 0.414 47 V N 5.319 124.863 119.914 -0.618 0.000 2.383 47 V HA 0.337 4.430 4.120 -0.045 0.000 0.275 47 V C -0.365 175.355 176.094 -0.623 0.000 1.036 47 V CA -0.428 61.477 62.300 -0.659 0.000 0.889 47 V CB 1.026 32.305 31.823 -0.906 0.000 0.985 47 V HN 0.633 nan 8.190 nan 0.000 0.459 48 H N 5.459 124.445 119.070 -0.140 0.000 2.782 48 H HA 0.389 4.917 4.556 -0.047 0.000 0.347 48 H C -2.721 172.588 175.328 -0.032 0.000 1.038 48 H CA -1.619 54.382 56.048 -0.079 0.000 1.255 48 H CB 2.893 32.622 29.762 -0.055 0.000 1.623 48 H HN 0.412 nan 8.280 nan 0.000 0.525 49 P HA 0.272 nan 4.420 nan 0.000 0.285 49 P C -0.476 176.814 177.300 -0.018 0.000 1.259 49 P CA -0.476 62.652 63.100 0.046 0.000 0.794 49 P CB 1.649 33.351 31.700 0.004 0.000 0.940 50 L N 3.409 124.616 121.223 -0.028 0.000 2.333 50 L HA 0.464 4.777 4.340 -0.045 0.000 0.280 50 L C -0.121 176.563 176.870 -0.311 0.000 1.004 50 L CA -1.128 53.563 54.840 -0.249 0.000 0.820 50 L CB 2.263 44.115 42.059 -0.345 0.000 1.247 50 L HN 0.093 nan 8.230 nan 0.000 0.416 51 V N 3.398 122.996 119.914 -0.526 0.000 2.435 51 V HA 0.481 4.574 4.120 -0.045 0.000 0.290 51 V C -0.626 174.946 176.094 -0.870 0.000 1.030 51 V CA -0.400 61.596 62.300 -0.507 0.000 0.881 51 V CB 1.703 33.285 31.823 -0.402 0.000 0.983 51 V HN 0.373 nan 8.190 nan 0.000 0.445 52 F N 2.210 121.877 119.950 -0.472 0.000 2.507 52 F HA 0.537 5.038 4.527 -0.043 0.000 0.325 52 F C 0.191 175.629 175.800 -0.604 0.000 1.116 52 F CA -0.655 56.961 58.000 -0.641 0.000 0.930 52 F CB 1.419 39.834 39.000 -0.975 0.000 1.146 52 F HN 0.494 nan 8.300 nan 0.000 0.447 53 H N 0.310 119.299 119.070 -0.135 0.000 2.562 53 H HA 0.520 5.050 4.556 -0.043 0.000 0.314 53 H C 0.222 175.569 175.328 0.032 0.000 1.079 53 H CA -0.291 55.731 56.048 -0.044 0.000 1.349 53 H CB 1.182 30.924 29.762 -0.034 0.000 1.432 53 H HN 0.655 nan 8.280 nan 0.000 0.479 54 T N -0.669 113.995 114.554 0.184 0.000 2.907 54 T HA 0.112 4.434 4.350 -0.045 0.000 0.290 54 T C 1.053 175.855 174.700 0.170 0.000 1.066 54 T CA -1.175 61.070 62.100 0.242 0.000 1.012 54 T CB 1.169 70.211 68.868 0.289 0.000 1.184 54 T HN 0.724 nan 8.240 nan 0.000 0.522 55 N N 0.495 119.288 118.700 0.155 0.000 2.626 55 N HA -0.070 4.642 4.740 -0.045 0.000 0.193 55 N C 0.584 176.144 175.510 0.083 0.000 1.213 55 N CA 0.096 53.208 53.050 0.104 0.000 0.914 55 N CB -0.235 38.305 38.487 0.088 0.000 0.994 55 N HN 0.658 nan 8.380 nan 0.000 0.447 56 R N -0.281 120.275 120.500 0.092 0.000 2.615 56 R HA 0.290 4.603 4.340 -0.045 0.000 0.448 56 R C -0.002 176.337 176.300 0.064 0.000 1.009 56 R CA 0.156 56.297 56.100 0.069 0.000 1.111 56 R CB 0.859 31.198 30.300 0.065 0.000 1.461 56 R HN 0.270 nan 8.270 nan 0.000 0.587 57 G N 2.356 111.200 108.800 0.072 0.000 2.662 57 G HA2 -0.164 3.769 3.960 -0.045 0.000 0.686 57 G HA3 -0.164 3.769 3.960 -0.045 0.000 0.686 57 G C -2.951 171.979 174.900 0.050 0.000 1.271 57 G CA -1.199 43.936 45.100 0.058 0.000 0.816 57 G HN -0.025 nan 8.290 nan 0.000 0.608 58 P HA 0.489 nan 4.420 nan 0.000 0.271 58 P C -0.174 177.074 177.300 -0.086 0.000 1.216 58 P CA 0.018 63.067 63.100 -0.085 0.000 0.776 58 P CB 0.852 32.468 31.700 -0.140 0.000 0.881 59 I N 2.462 122.978 120.570 -0.090 0.000 2.465 59 I HA 0.366 4.508 4.170 -0.045 0.000 0.291 59 I C 0.530 176.564 176.117 -0.137 0.000 1.014 59 I CA -0.865 60.377 61.300 -0.095 0.000 1.093 59 I CB 2.285 40.280 38.000 -0.008 0.000 1.267 59 I HN 0.239 nan 8.210 nan 0.000 0.431 60 K N 6.203 126.473 120.400 -0.217 0.000 2.235 60 K HA 0.521 4.813 4.320 -0.045 0.000 0.266 60 K C -1.690 174.822 176.600 -0.147 0.000 0.980 60 K CA -0.430 55.770 56.287 -0.146 0.000 0.849 60 K CB 1.107 33.526 32.500 -0.135 0.000 1.098 60 K HN 0.318 nan 8.250 nan 0.000 0.445 61 F N 3.086 123.138 119.950 0.170 0.000 2.388 61 F HA 0.297 4.786 4.527 -0.063 0.000 0.358 61 F C 0.170 176.092 175.800 0.204 0.000 1.122 61 F CA -0.885 57.276 58.000 0.268 0.000 1.056 61 F CB 1.262 40.485 39.000 0.372 0.000 1.155 61 F HN 0.421 nan 8.300 nan 0.000 0.461 62 N N 3.525 122.465 118.700 0.400 0.000 2.439 62 N HA 0.165 4.878 4.740 -0.045 0.000 0.243 62 N C -0.711 175.088 175.510 0.481 0.000 1.088 62 N CA -0.082 53.175 53.050 0.345 0.000 0.940 62 N CB 1.372 40.063 38.487 0.340 0.000 1.180 62 N HN 0.197 nan 8.380 nan 0.000 0.505 63 V N 2.901 123.038 119.914 0.372 0.000 2.427 63 V HA 0.106 4.199 4.120 -0.045 0.000 0.268 63 V C -0.202 176.075 176.094 0.305 0.000 1.046 63 V CA -0.577 61.955 62.300 0.387 0.000 0.970 63 V CB -0.002 32.014 31.823 0.322 0.000 1.001 63 V HN 0.506 nan 8.190 nan 0.000 0.476 64 W N 3.362 124.740 121.300 0.129 0.000 2.316 64 W HA 0.357 4.996 4.660 -0.035 0.000 0.339 64 W C 0.324 176.876 176.519 0.056 0.000 1.002 64 W CA -1.099 56.284 57.345 0.063 0.000 1.465 64 W CB 0.397 29.909 29.460 0.087 0.000 1.300 64 W HN 0.530 nan 8.180 nan 0.000 0.378 65 D N 3.034 123.528 120.400 0.156 0.000 2.402 65 D HA 0.061 4.674 4.640 -0.045 0.000 0.235 65 D C 0.556 176.897 176.300 0.069 0.000 1.226 65 D CA 0.122 54.204 54.000 0.136 0.000 0.918 65 D CB 0.443 41.339 40.800 0.160 0.000 1.043 65 D HN 0.226 nan 8.370 nan 0.000 0.506 66 T N 0.373 114.984 114.554 0.095 0.000 2.849 66 T HA 0.620 4.943 4.350 -0.045 0.000 0.284 66 T C 0.446 175.215 174.700 0.115 0.000 1.004 66 T CA -0.978 61.176 62.100 0.090 0.000 1.021 66 T CB 1.403 70.411 68.868 0.233 0.000 1.013 66 T HN 0.338 nan 8.240 nan 0.000 0.527 67 A N 0.728 123.658 122.820 0.184 0.000 2.366 67 A HA 0.600 4.892 4.320 -0.045 0.000 0.272 67 A C 1.419 179.165 177.584 0.270 0.000 1.135 67 A CA -0.267 51.916 52.037 0.243 0.000 0.804 67 A CB -0.006 19.185 19.000 0.317 0.000 1.064 67 A HN 1.142 nan 8.150 nan 0.000 0.499 68 G N 0.838 109.784 108.800 0.243 0.000 2.539 68 G HA2 0.066 3.998 3.960 -0.045 0.000 0.215 68 G HA3 0.066 3.998 3.960 -0.045 0.000 0.215 68 G C 0.492 175.601 174.900 0.347 0.000 1.141 68 G CA -0.024 45.242 45.100 0.277 0.000 0.806 68 G HN 0.680 nan 8.290 nan 0.000 0.533 69 Q N 1.153 121.122 119.800 0.282 0.000 2.286 69 Q HA 0.075 4.387 4.340 -0.045 0.000 0.267 69 Q C 1.028 177.073 176.000 0.074 0.000 1.028 69 Q CA -0.269 55.611 55.803 0.127 0.000 0.901 69 Q CB 1.540 30.263 28.738 -0.025 0.000 1.183 69 Q HN 0.333 nan 8.270 nan 0.000 0.392 70 E N 3.985 124.205 120.200 0.034 0.000 2.114 70 E HA -0.239 4.084 4.350 -0.045 0.000 0.199 70 E C 0.670 177.257 176.600 -0.022 0.000 1.008 70 E CA 1.695 58.107 56.400 0.020 0.000 0.810 70 E CB 0.335 30.023 29.700 -0.019 0.000 0.739 70 E HN 0.506 nan 8.360 nan 0.000 0.456 71 K N -0.801 119.495 120.400 -0.173 0.000 2.211 71 K HA -0.099 4.194 4.320 -0.045 0.000 0.203 71 K C 1.445 178.056 176.600 0.018 0.000 1.050 71 K CA 0.916 57.094 56.287 -0.181 0.000 0.945 71 K CB -0.106 32.163 32.500 -0.384 0.000 0.732 71 K HN 0.105 nan 8.250 nan 0.000 0.451 72 F N -0.030 119.982 119.950 0.104 0.000 2.645 72 F HA 0.253 4.752 4.527 -0.047 0.000 0.300 72 F C 1.829 177.721 175.800 0.154 0.000 1.115 72 F CA -0.871 57.196 58.000 0.112 0.000 1.355 72 F CB -0.650 38.413 39.000 0.106 0.000 1.026 72 F HN -0.025 nan 8.300 nan 0.000 0.536 73 G N 0.450 109.430 108.800 0.300 0.000 2.450 73 G HA2 0.109 4.042 3.960 -0.045 0.000 0.220 73 G HA3 0.109 4.042 3.960 -0.045 0.000 0.220 73 G C 1.565 176.661 174.900 0.328 0.000 1.130 73 G CA 0.876 46.153 45.100 0.295 0.000 0.760 73 G HN 0.686 nan 8.290 nan 0.000 0.557 74 G N 0.128 109.082 108.800 0.256 0.000 2.561 74 G HA2 -0.344 3.589 3.960 -0.045 0.000 0.289 74 G HA3 -0.344 3.589 3.960 -0.045 0.000 0.289 74 G C 1.084 176.026 174.900 0.069 0.000 1.169 74 G CA 0.388 45.627 45.100 0.232 0.000 0.980 74 G HN 0.664 nan 8.290 nan 0.000 0.550 75 L N 2.028 123.164 121.223 -0.145 0.000 2.376 75 L HA 0.109 4.422 4.340 -0.045 0.000 0.219 75 L C 2.288 178.882 176.870 -0.459 0.000 1.133 75 L CA 1.477 56.038 54.840 -0.464 0.000 0.816 75 L CB -0.481 41.070 42.059 -0.847 0.000 0.933 75 L HN 0.741 nan 8.230 nan 0.000 0.449 76 R N -0.677 119.682 120.500 -0.235 0.000 3.896 76 R HA -0.355 3.958 4.340 -0.045 0.000 0.391 76 R C 1.273 177.392 176.300 -0.302 0.000 0.244 76 R CA 1.708 57.805 56.100 -0.006 0.000 1.261 76 R CB -1.674 28.622 30.300 -0.007 0.000 0.966 76 R HN 0.106 nan 8.270 nan 0.000 0.576 77 D N 0.462 120.608 120.400 -0.424 0.000 2.170 77 D HA -0.117 4.495 4.640 -0.045 0.000 0.193 77 D C 1.929 177.878 176.300 -0.585 0.000 1.004 77 D CA 2.072 55.651 54.000 -0.701 0.000 0.860 77 D CB -0.822 39.776 40.800 -0.338 0.000 0.931 77 D HN 0.615 nan 8.370 nan 0.000 0.448 78 G N -0.911 107.636 108.800 -0.422 0.000 2.479 78 G HA2 -0.274 3.659 3.960 -0.045 0.000 0.220 78 G HA3 -0.274 3.659 3.960 -0.045 0.000 0.220 78 G C 1.131 175.886 174.900 -0.242 0.000 1.115 78 G CA 0.505 45.413 45.100 -0.320 0.000 0.757 78 G HN 0.325 nan 8.290 nan 0.000 0.560 79 Y N -0.618 119.651 120.300 -0.052 0.000 2.561 79 Y HA 0.105 4.626 4.550 -0.049 0.000 0.291 79 Y C 1.949 177.875 175.900 0.043 0.000 1.141 79 Y CA -0.325 57.823 58.100 0.080 0.000 1.303 79 Y CB -0.172 38.489 38.460 0.336 0.000 1.015 79 Y HN 0.235 nan 8.280 nan 0.000 0.547 80 Y N -0.282 120.033 120.300 0.025 0.000 2.544 80 Y HA 0.120 4.646 4.550 -0.040 0.000 0.286 80 Y C 0.957 176.793 175.900 -0.106 0.000 1.141 80 Y CA -1.110 56.967 58.100 -0.039 0.000 1.299 80 Y CB -1.094 37.381 38.460 0.024 0.000 1.030 80 Y HN -0.038 nan 8.280 nan 0.000 0.543 81 I N 2.070 122.652 120.570 0.019 0.000 2.845 81 I HA -0.226 3.917 4.170 -0.045 0.000 0.290 81 I C 0.648 176.721 176.117 -0.074 0.000 1.202 81 I CA 0.918 62.202 61.300 -0.027 0.000 1.406 81 I CB -0.104 37.872 38.000 -0.040 0.000 1.383 81 I HN 0.336 nan 8.210 nan 0.000 0.549 82 Q N 2.258 122.040 119.800 -0.029 0.000 2.489 82 Q HA -0.211 4.101 4.340 -0.045 0.000 0.259 82 Q C 0.195 176.172 176.000 -0.037 0.000 0.934 82 Q CA 0.507 56.296 55.803 -0.024 0.000 1.131 82 Q CB -1.363 27.362 28.738 -0.021 0.000 1.472 82 Q HN 0.854 nan 8.270 nan 0.000 0.560 83 A N 0.474 123.264 122.820 -0.050 0.000 2.445 83 A HA 0.210 4.503 4.320 -0.045 0.000 0.242 83 A C 0.855 178.452 177.584 0.023 0.000 1.075 83 A CA 0.335 52.344 52.037 -0.045 0.000 0.777 83 A CB 0.423 19.386 19.000 -0.060 0.000 1.013 83 A HN 0.391 nan 8.150 nan 0.000 0.493 84 Q N -0.495 119.352 119.800 0.077 0.000 2.246 84 Q HA 0.255 4.568 4.340 -0.045 0.000 0.222 84 Q C -0.151 175.884 176.000 0.059 0.000 0.851 84 Q CA 0.458 56.316 55.803 0.091 0.000 0.945 84 Q CB 0.552 29.406 28.738 0.192 0.000 1.122 84 Q HN 0.973 nan 8.270 nan 0.000 0.508 85 C N -3.210 116.137 119.300 0.079 0.000 3.275 85 C HA 0.936 5.369 4.460 -0.045 0.000 0.340 85 C C -1.440 173.585 174.990 0.058 0.000 1.366 85 C CA -0.988 58.075 59.018 0.073 0.000 1.227 85 C CB 1.022 28.827 27.740 0.108 0.000 1.512 85 C HN 0.166 nan 8.230 nan 0.000 0.461 86 A N 0.614 123.459 122.820 0.042 0.000 2.606 86 A HA 0.901 5.194 4.320 -0.045 0.000 0.293 86 A C -1.628 175.949 177.584 -0.012 0.000 1.082 86 A CA -0.554 51.481 52.037 -0.003 0.000 0.685 86 A CB 1.104 20.064 19.000 -0.066 0.000 1.284 86 A HN 1.193 nan 8.150 nan 0.000 0.408 87 I N 1.457 121.995 120.570 -0.053 0.000 2.466 87 I HA 0.395 4.538 4.170 -0.045 0.000 0.289 87 I C -0.970 175.096 176.117 -0.085 0.000 1.026 87 I CA -0.333 60.911 61.300 -0.094 0.000 1.078 87 I CB 1.768 39.661 38.000 -0.179 0.000 1.249 87 I HN 0.490 nan 8.210 nan 0.000 0.429 88 I N 6.420 126.967 120.570 -0.038 0.000 2.321 88 I HA 0.362 4.505 4.170 -0.045 0.000 0.291 88 I C -0.261 175.842 176.117 -0.024 0.000 0.998 88 I CA -0.438 60.849 61.300 -0.021 0.000 1.227 88 I CB 1.665 39.737 38.000 0.121 0.000 1.368 88 I HN 0.510 nan 8.210 nan 0.000 0.466 89 M N 8.704 128.236 119.600 -0.114 0.000 2.336 89 M HA 0.582 5.035 4.480 -0.045 0.000 0.342 89 M C -1.105 175.216 176.300 0.035 0.000 1.128 89 M CA -0.264 54.965 55.300 -0.119 0.000 1.016 89 M CB 1.155 33.630 32.600 -0.208 0.000 1.665 89 M HN 0.431 nan 8.290 nan 0.000 0.445 90 F N 0.742 120.684 119.950 -0.013 0.000 2.629 90 F HA 0.695 5.193 4.527 -0.048 0.000 0.316 90 F C -1.291 174.538 175.800 0.048 0.000 1.081 90 F CA -1.189 56.843 58.000 0.053 0.000 0.954 90 F CB 1.040 40.137 39.000 0.162 0.000 1.337 90 F HN 0.467 nan 8.300 nan 0.000 0.474 91 D N 1.476 122.025 120.400 0.248 0.000 2.329 91 D HA 0.242 4.855 4.640 -0.045 0.000 0.232 91 D C 0.738 177.163 176.300 0.209 0.000 1.088 91 D CA -0.248 53.810 54.000 0.096 0.000 0.835 91 D CB 2.122 42.977 40.800 0.090 0.000 1.078 91 D HN 0.482 nan 8.370 nan 0.000 0.495 92 V N 3.412 123.366 119.914 0.067 0.000 3.026 92 V HA -0.143 3.950 4.120 -0.045 0.000 0.265 92 V C 1.868 178.031 176.094 0.115 0.000 1.121 92 V CA 1.631 64.022 62.300 0.151 0.000 1.142 92 V CB -0.307 31.549 31.823 0.056 0.000 0.730 92 V HN 0.614 nan 8.190 nan 0.000 0.503 93 T N -1.498 113.108 114.554 0.086 0.000 3.086 93 T HA 0.109 4.432 4.350 -0.045 0.000 0.250 93 T C 0.691 175.441 174.700 0.082 0.000 1.074 93 T CA 0.566 62.706 62.100 0.067 0.000 0.988 93 T CB 0.124 69.019 68.868 0.046 0.000 0.988 93 T HN 0.321 nan 8.240 nan 0.000 0.530 94 S N 0.724 116.496 115.700 0.120 0.000 2.789 94 S HA 0.361 4.804 4.470 -0.045 0.000 0.286 94 S C 0.784 175.476 174.600 0.154 0.000 1.153 94 S CA -0.897 57.374 58.200 0.120 0.000 1.084 94 S CB 0.593 63.862 63.200 0.115 0.000 1.036 94 S HN 0.146 nan 8.310 nan 0.000 0.484 95 R N 2.732 123.301 120.500 0.117 0.000 2.105 95 R HA -0.036 4.277 4.340 -0.045 0.000 0.239 95 R C 2.022 178.393 176.300 0.119 0.000 1.135 95 R CA 1.359 57.529 56.100 0.117 0.000 0.967 95 R CB -0.850 29.496 30.300 0.076 0.000 0.861 95 R HN 0.486 nan 8.270 nan 0.000 0.442 96 V N 1.372 121.343 119.914 0.095 0.000 2.626 96 V HA -0.207 3.886 4.120 -0.045 0.000 0.252 96 V C 2.011 178.161 176.094 0.093 0.000 1.067 96 V CA 2.325 64.669 62.300 0.072 0.000 1.081 96 V CB -0.502 31.359 31.823 0.063 0.000 0.686 96 V HN 0.677 nan 8.190 nan 0.000 0.468 97 T N -2.894 111.753 114.554 0.155 0.000 2.995 97 T HA -0.203 4.119 4.350 -0.045 0.000 0.269 97 T C 1.794 176.606 174.700 0.188 0.000 1.091 97 T CA 1.584 63.811 62.100 0.213 0.000 1.128 97 T CB -0.500 68.525 68.868 0.261 0.000 0.891 97 T HN 0.603 nan 8.240 nan 0.000 0.492 98 Y N 1.732 122.005 120.300 -0.045 0.000 2.365 98 Y HA 0.317 4.839 4.550 -0.047 0.000 0.293 98 Y C 2.354 178.090 175.900 -0.272 0.000 1.119 98 Y CA 0.675 58.528 58.100 -0.411 0.000 1.203 98 Y CB -0.146 37.942 38.460 -0.620 0.000 1.026 98 Y HN 0.085 nan 8.280 nan 0.000 0.549 99 K N 0.428 120.681 120.400 -0.245 0.000 2.148 99 K HA -0.173 4.119 4.320 -0.045 0.000 0.204 99 K C 1.128 177.558 176.600 -0.282 0.000 1.050 99 K CA 1.727 57.849 56.287 -0.276 0.000 0.942 99 K CB -0.287 32.154 32.500 -0.099 0.000 0.724 99 K HN 0.490 nan 8.250 nan 0.000 0.446 100 N N -0.091 118.512 118.700 -0.162 0.000 2.461 100 N HA -0.052 4.661 4.740 -0.045 0.000 0.188 100 N C 1.355 176.804 175.510 -0.102 0.000 1.134 100 N CA -0.166 52.810 53.050 -0.124 0.000 0.878 100 N CB 0.410 38.905 38.487 0.013 0.000 0.972 100 N HN -0.077 nan 8.380 nan 0.000 0.456 101 V N 1.909 121.691 119.914 -0.220 0.000 2.282 101 V HA -0.187 3.906 4.120 -0.045 0.000 0.249 101 V C -0.739 175.076 176.094 -0.464 0.000 1.057 101 V CA 1.928 64.075 62.300 -0.255 0.000 1.032 101 V CB -1.078 30.392 31.823 -0.589 0.000 0.645 101 V HN 0.243 nan 8.190 nan 0.000 0.447 102 P HA -0.106 nan 4.420 nan 0.000 0.216 102 P C 1.345 178.544 177.300 -0.168 0.000 1.150 102 P CA 1.319 64.049 63.100 -0.617 0.000 0.837 102 P CB -0.125 31.321 31.700 -0.423 0.000 0.786 103 N N -1.778 116.797 118.700 -0.208 0.000 2.188 103 N HA -0.134 4.579 4.740 -0.045 0.000 0.184 103 N C 1.675 177.086 175.510 -0.164 0.000 1.018 103 N CA 1.120 54.041 53.050 -0.216 0.000 0.858 103 N CB -0.708 37.556 38.487 -0.372 0.000 0.989 103 N HN 0.330 nan 8.380 nan 0.000 0.426 104 W N 0.653 121.950 121.300 -0.005 0.000 2.381 104 W HA -0.103 4.528 4.660 -0.048 0.000 0.301 104 W C 2.512 179.077 176.519 0.076 0.000 1.205 104 W CA 0.797 58.177 57.345 0.059 0.000 1.285 104 W CB -0.587 28.902 29.460 0.049 0.000 1.133 104 W HN 0.295 nan 8.180 nan 0.000 0.521 105 H N 0.475 119.677 119.070 0.220 0.000 2.353 105 H HA -0.130 4.398 4.556 -0.047 0.000 0.300 105 H C 2.404 177.843 175.328 0.185 0.000 1.090 105 H CA 2.249 58.431 56.048 0.224 0.000 1.327 105 H CB -0.136 29.836 29.762 0.351 0.000 1.383 105 H HN -0.075 nan 8.280 nan 0.000 0.508 106 R N 0.283 120.878 120.500 0.158 0.000 2.081 106 R HA -0.138 4.175 4.340 -0.045 0.000 0.235 106 R C 1.313 177.646 176.300 0.055 0.000 1.131 106 R CA 1.922 58.074 56.100 0.088 0.000 0.960 106 R CB -0.157 30.191 30.300 0.079 0.000 0.856 106 R HN 0.410 nan 8.270 nan 0.000 0.436 107 D N 0.847 121.312 120.400 0.109 0.000 2.123 107 D HA -0.170 4.443 4.640 -0.045 0.000 0.196 107 D C 2.057 178.531 176.300 0.289 0.000 0.992 107 D CA 1.133 55.257 54.000 0.207 0.000 0.833 107 D CB -0.243 40.753 40.800 0.328 0.000 0.954 107 D HN 0.268 nan 8.370 nan 0.000 0.455 108 L N 0.629 121.952 121.223 0.167 0.000 1.994 108 L HA -0.151 4.162 4.340 -0.045 0.000 0.208 108 L C 2.550 179.408 176.870 -0.020 0.000 1.071 108 L CA 1.067 55.899 54.840 -0.014 0.000 0.745 108 L CB -0.541 41.416 42.059 -0.170 0.000 0.892 108 L HN 0.046 nan 8.230 nan 0.000 0.431 109 V N -3.223 116.626 119.914 -0.108 0.000 3.141 109 V HA -0.102 3.990 4.120 -0.045 0.000 0.265 109 V C 2.124 178.220 176.094 0.002 0.000 1.126 109 V CA 1.014 63.270 62.300 -0.073 0.000 1.141 109 V CB -0.765 30.987 31.823 -0.117 0.000 0.743 109 V HN 0.362 nan 8.190 nan 0.000 0.492 110 R N -0.303 120.217 120.500 0.034 0.000 2.313 110 R HA 0.243 4.556 4.340 -0.045 0.000 0.199 110 R C 1.505 177.837 176.300 0.054 0.000 0.958 110 R CA 0.840 56.965 56.100 0.041 0.000 1.047 110 R CB 0.408 30.733 30.300 0.040 0.000 0.955 110 R HN 0.564 nan 8.270 nan 0.000 0.481 111 V N -1.189 118.775 119.914 0.083 0.000 3.250 111 V HA 0.069 4.162 4.120 -0.045 0.000 0.240 111 V C 0.393 176.529 176.094 0.069 0.000 1.275 111 V CA 0.317 62.672 62.300 0.092 0.000 1.206 111 V CB 1.107 33.035 31.823 0.175 0.000 0.976 111 V HN 0.141 nan 8.190 nan 0.000 0.467 112 C N 1.311 120.645 119.300 0.056 0.000 2.281 112 C HA 0.381 4.814 4.460 -0.045 0.000 0.325 112 C C 1.710 176.709 174.990 0.015 0.000 1.282 112 C CA -0.550 58.484 59.018 0.028 0.000 1.640 112 C CB 0.902 28.646 27.740 0.007 0.000 2.288 112 C HN 0.555 nan 8.230 nan 0.000 0.507 113 E N 2.364 122.576 120.200 0.019 0.000 2.002 113 E HA -0.211 4.112 4.350 -0.045 0.000 0.205 113 E C 0.894 177.506 176.600 0.019 0.000 1.020 113 E CA 1.246 57.657 56.400 0.018 0.000 0.856 113 E CB 0.029 29.740 29.700 0.018 0.000 0.788 113 E HN 0.810 nan 8.360 nan 0.000 0.477 114 N N 0.301 119.013 118.700 0.020 0.000 2.672 114 N HA 0.163 4.875 4.740 -0.045 0.000 0.295 114 N C -0.604 174.921 175.510 0.025 0.000 1.924 114 N CA -0.214 52.851 53.050 0.025 0.000 0.851 114 N CB 0.269 38.769 38.487 0.021 0.000 1.281 114 N HN 0.144 nan 8.380 nan 0.000 0.494 115 I N -1.200 119.386 120.570 0.027 0.000 2.577 115 I HA 0.634 4.777 4.170 -0.045 0.000 0.300 115 I C -2.281 173.874 176.117 0.063 0.000 0.990 115 I CA -2.085 59.231 61.300 0.027 0.000 1.283 115 I CB 1.063 39.076 38.000 0.020 0.000 1.411 115 I HN 0.045 nan 8.210 nan 0.000 0.515 116 P HA 0.367 nan 4.420 nan 0.000 0.276 116 P C -0.869 176.574 177.300 0.239 0.000 1.243 116 P CA 0.172 63.370 63.100 0.163 0.000 0.768 116 P CB 1.110 32.806 31.700 -0.006 0.000 0.856 117 I N 3.150 123.898 120.570 0.296 0.000 2.466 117 I HA 0.289 4.432 4.170 -0.045 0.000 0.289 117 I C -0.175 176.015 176.117 0.122 0.000 1.026 117 I CA -1.159 60.259 61.300 0.196 0.000 1.078 117 I CB 2.378 40.490 38.000 0.185 0.000 1.249 117 I HN 0.010 nan 8.210 nan 0.000 0.429 118 V N 6.455 126.396 119.914 0.045 0.000 2.435 118 V HA 0.377 4.470 4.120 -0.045 0.000 0.290 118 V C -0.300 175.757 176.094 -0.061 0.000 1.030 118 V CA -0.732 61.489 62.300 -0.133 0.000 0.881 118 V CB 1.962 33.717 31.823 -0.114 0.000 0.983 118 V HN 0.418 nan 8.190 nan 0.000 0.445 119 L N 5.350 126.551 121.223 -0.038 0.000 2.275 119 L HA 0.625 4.937 4.340 -0.045 0.000 0.288 119 L C -0.486 176.391 176.870 0.011 0.000 1.046 119 L CA 0.338 55.263 54.840 0.142 0.000 0.805 119 L CB 0.898 43.188 42.059 0.384 0.000 1.193 119 L HN 0.797 nan 8.230 nan 0.000 0.426 120 C N 3.824 123.099 119.300 -0.040 0.000 2.369 120 C HA 0.743 5.176 4.460 -0.045 0.000 0.322 120 C C 0.620 175.319 174.990 -0.484 0.000 1.258 120 C CA -0.881 57.952 59.018 -0.310 0.000 1.487 120 C CB 0.860 28.358 27.740 -0.404 0.000 2.165 120 C HN 0.990 nan 8.230 nan 0.000 0.483 121 G N 2.976 111.418 108.800 -0.597 0.000 2.404 121 G HA2 0.410 4.343 3.960 -0.045 0.000 0.316 121 G HA3 0.410 4.343 3.960 -0.045 0.000 0.316 121 G C -0.510 174.061 174.900 -0.550 0.000 1.074 121 G CA 0.010 44.469 45.100 -1.069 0.000 0.989 121 G HN 0.728 nan 8.290 nan 0.000 0.430 122 N N 1.214 119.604 118.700 -0.516 0.000 2.482 122 N HA 0.341 5.054 4.740 -0.045 0.000 0.279 122 N C 0.452 175.884 175.510 -0.129 0.000 1.182 122 N CA -0.544 52.356 53.050 -0.250 0.000 0.969 122 N CB 0.622 38.977 38.487 -0.221 0.000 1.201 122 N HN 0.515 nan 8.380 nan 0.000 0.523 123 K N -0.442 119.930 120.400 -0.046 0.000 3.218 123 K HA -0.114 4.178 4.320 -0.045 0.000 0.276 123 K C 0.561 177.147 176.600 -0.024 0.000 1.173 123 K CA 0.687 56.966 56.287 -0.012 0.000 0.812 123 K CB -2.360 30.139 32.500 -0.002 0.000 1.275 123 K HN 0.411 nan 8.250 nan 0.000 0.504 124 V N -1.809 118.087 119.914 -0.029 0.000 3.510 124 V HA -0.144 3.948 4.120 -0.045 0.000 0.270 124 V C 1.970 178.011 176.094 -0.088 0.000 1.201 124 V CA 1.587 63.856 62.300 -0.051 0.000 1.166 124 V CB -0.274 31.517 31.823 -0.054 0.000 0.825 124 V HN 0.406 nan 8.190 nan 0.000 0.484 125 D N 0.554 120.910 120.400 -0.074 0.000 2.183 125 D HA -0.087 4.525 4.640 -0.045 0.000 0.203 125 D C 0.994 177.252 176.300 -0.070 0.000 0.969 125 D CA 0.292 54.236 54.000 -0.092 0.000 0.842 125 D CB -0.192 40.551 40.800 -0.094 0.000 0.957 125 D HN 0.409 nan 8.370 nan 0.000 0.484 126 I N 2.209 122.753 120.570 -0.044 0.000 2.752 126 I HA -0.091 4.052 4.170 -0.045 0.000 0.289 126 I C 1.717 177.816 176.117 -0.030 0.000 1.197 126 I CA -0.017 61.267 61.300 -0.027 0.000 1.432 126 I CB 0.676 38.672 38.000 -0.006 0.000 1.359 126 I HN -0.078 nan 8.210 nan 0.000 0.571 127 K N 5.734 126.119 120.400 -0.026 0.000 1.977 127 K HA -0.220 4.073 4.320 -0.045 0.000 0.231 127 K C 0.280 176.869 176.600 -0.020 0.000 1.040 127 K CA 1.945 58.218 56.287 -0.025 0.000 1.029 127 K CB -0.214 32.276 32.500 -0.017 0.000 0.737 127 K HN 0.800 nan 8.250 nan 0.000 0.446 128 D N 0.817 121.212 120.400 -0.009 0.000 2.313 128 D HA 0.102 4.715 4.640 -0.045 0.000 0.239 128 D C -0.712 175.590 176.300 0.003 0.000 1.142 128 D CA -0.158 53.840 54.000 -0.004 0.000 0.847 128 D CB 0.627 41.428 40.800 0.000 0.000 1.082 128 D HN 0.150 nan 8.370 nan 0.000 0.480 129 R N 2.030 122.531 120.500 0.001 0.000 2.340 129 R HA 0.145 4.458 4.340 -0.045 0.000 0.300 129 R C 1.133 177.444 176.300 0.018 0.000 1.069 129 R CA -0.681 55.427 56.100 0.013 0.000 0.984 129 R CB 1.169 31.475 30.300 0.010 0.000 1.003 129 R HN 0.306 nan 8.270 nan 0.000 0.459 130 K N 1.267 121.687 120.400 0.034 0.000 2.243 130 K HA 0.065 4.357 4.320 -0.045 0.000 0.201 130 K C 0.422 177.037 176.600 0.025 0.000 1.051 130 K CA 0.699 57.006 56.287 0.033 0.000 0.970 130 K CB 0.510 33.039 32.500 0.048 0.000 0.755 130 K HN 0.257 nan 8.250 nan 0.000 0.465 131 V N 3.452 123.388 119.914 0.037 0.000 2.257 131 V HA 0.178 4.271 4.120 -0.045 0.000 0.269 131 V C 0.015 176.094 176.094 -0.025 0.000 1.040 131 V CA -0.757 61.537 62.300 -0.011 0.000 0.813 131 V CB 0.802 32.641 31.823 0.028 0.000 1.065 131 V HN 0.049 nan 8.190 nan 0.000 0.457 132 K N 2.326 122.696 120.400 -0.051 0.000 2.168 132 K HA 0.531 4.824 4.320 -0.045 0.000 0.258 132 K C 1.556 178.109 176.600 -0.078 0.000 1.010 132 K CA 0.174 56.435 56.287 -0.043 0.000 0.929 132 K CB 1.198 33.679 32.500 -0.033 0.000 0.998 132 K HN 0.571 nan 8.250 nan 0.000 0.479 133 A N 2.464 125.257 122.820 -0.045 0.000 1.929 133 A HA -0.290 4.003 4.320 -0.045 0.000 0.221 133 A C 2.058 179.589 177.584 -0.087 0.000 1.211 133 A CA 2.100 54.103 52.037 -0.058 0.000 0.657 133 A CB -0.538 18.457 19.000 -0.008 0.000 0.827 133 A HN 0.862 nan 8.150 nan 0.000 0.462 134 K N -0.439 119.923 120.400 -0.062 0.000 2.152 134 K HA -0.127 4.166 4.320 -0.045 0.000 0.206 134 K C 1.953 178.504 176.600 -0.081 0.000 1.048 134 K CA 1.647 57.901 56.287 -0.056 0.000 0.933 134 K CB -0.192 32.284 32.500 -0.039 0.000 0.721 134 K HN 0.473 nan 8.250 nan 0.000 0.447 135 S N 0.616 116.240 115.700 -0.128 0.000 2.461 135 S HA 0.075 4.517 4.470 -0.045 0.000 0.228 135 S C 0.778 175.206 174.600 -0.287 0.000 1.005 135 S CA 0.197 58.295 58.200 -0.169 0.000 0.942 135 S CB 0.012 63.095 63.200 -0.195 0.000 0.776 135 S HN 0.224 nan 8.310 nan 0.000 0.514 136 I N 2.781 123.128 120.570 -0.372 0.000 2.389 136 I HA 0.068 4.210 4.170 -0.045 0.000 0.295 136 I C 0.824 176.933 176.117 -0.013 0.000 1.117 136 I CA -0.152 60.885 61.300 -0.438 0.000 1.317 136 I CB 0.748 38.402 38.000 -0.577 0.000 1.431 136 I HN 0.047 nan 8.210 nan 0.000 0.521 137 V N 2.628 122.634 119.914 0.153 0.000 3.411 137 V HA 0.099 4.192 4.120 -0.045 0.000 0.287 137 V C 1.466 177.592 176.094 0.053 0.000 1.543 137 V CA 0.059 62.391 62.300 0.053 0.000 1.028 137 V CB -0.390 31.436 31.823 0.004 0.000 0.840 137 V HN 0.577 nan 8.190 nan 0.000 0.435 138 F N 3.908 123.933 119.950 0.126 0.000 2.161 138 F HA -0.161 4.337 4.527 -0.048 0.000 0.300 138 F C 2.689 178.467 175.800 -0.036 0.000 1.089 138 F CA 2.533 60.533 58.000 -0.000 0.000 1.282 138 F CB -0.251 38.725 39.000 -0.039 0.000 1.010 138 F HN 0.574 nan 8.300 nan 0.000 0.485 139 H N -0.049 118.983 119.070 -0.063 0.000 2.421 139 H HA -0.087 4.441 4.556 -0.048 0.000 0.298 139 H C 2.054 177.253 175.328 -0.216 0.000 1.087 139 H CA 1.604 57.560 56.048 -0.153 0.000 1.330 139 H CB -1.041 28.692 29.762 -0.048 0.000 1.388 139 H HN 0.305 nan 8.280 nan 0.000 0.526 140 R N 0.809 120.832 120.500 -0.796 0.000 2.092 140 R HA -0.031 4.282 4.340 -0.045 0.000 0.231 140 R C 2.304 178.388 176.300 -0.359 0.000 1.119 140 R CA 0.873 56.651 56.100 -0.537 0.000 0.970 140 R CB 0.074 30.072 30.300 -0.503 0.000 0.864 140 R HN 0.212 nan 8.270 nan 0.000 0.440 141 K N 0.838 121.000 120.400 -0.397 0.000 2.057 141 K HA -0.063 4.230 4.320 -0.045 0.000 0.207 141 K C 1.337 177.695 176.600 -0.402 0.000 1.049 141 K CA 1.144 57.209 56.287 -0.370 0.000 0.931 141 K CB 0.109 32.365 32.500 -0.406 0.000 0.714 141 K HN 0.018 nan 8.250 nan 0.000 0.440 142 K N 0.956 121.026 120.400 -0.551 0.000 2.455 142 K HA 0.113 4.406 4.320 -0.045 0.000 0.206 142 K C -0.428 176.031 176.600 -0.235 0.000 1.027 142 K CA -0.291 55.734 56.287 -0.436 0.000 1.113 142 K CB 0.086 32.146 32.500 -0.732 0.000 0.850 142 K HN 0.052 nan 8.250 nan 0.000 0.503 143 N N 1.255 119.835 118.700 -0.199 0.000 2.714 143 N HA -0.199 4.513 4.740 -0.045 0.000 0.253 143 N C -0.692 174.783 175.510 -0.059 0.000 1.024 143 N CA 0.693 53.682 53.050 -0.101 0.000 0.726 143 N CB -1.573 36.886 38.487 -0.048 0.000 0.908 143 N HN 0.282 nan 8.380 nan 0.000 0.542 144 L N -0.633 120.538 121.223 -0.086 0.000 2.358 144 L HA 0.468 4.781 4.340 -0.045 0.000 0.268 144 L C 0.931 177.681 176.870 -0.201 0.000 1.032 144 L CA -0.989 53.798 54.840 -0.088 0.000 0.805 144 L CB 0.974 43.016 42.059 -0.027 0.000 1.253 144 L HN 0.046 nan 8.230 nan 0.000 0.452 145 Q N 0.729 120.202 119.800 -0.545 0.000 2.259 145 Q HA 0.293 4.605 4.340 -0.045 0.000 0.249 145 Q C -1.603 174.015 176.000 -0.636 0.000 0.914 145 Q CA 0.015 55.298 55.803 -0.868 0.000 0.904 145 Q CB 1.174 28.730 28.738 -1.970 0.000 1.213 145 Q HN 0.363 nan 8.270 nan 0.000 0.428 146 Y N 3.074 122.896 120.300 -0.795 0.000 2.536 146 Y HA 0.634 5.156 4.550 -0.047 0.000 0.347 146 Y C -1.921 173.492 175.900 -0.813 0.000 1.000 146 Y CA -0.932 56.773 58.100 -0.659 0.000 1.051 146 Y CB 1.449 39.487 38.460 -0.703 0.000 1.259 146 Y HN 0.690 nan 8.280 nan 0.000 0.468 147 Y N 2.354 121.719 120.300 -1.558 0.000 2.482 147 Y HA 0.262 4.782 4.550 -0.050 0.000 0.334 147 Y C -0.918 174.326 175.900 -1.093 0.000 1.091 147 Y CA -1.549 55.944 58.100 -1.013 0.000 1.027 147 Y CB 1.498 39.610 38.460 -0.580 0.000 1.306 147 Y HN 0.556 nan 8.280 nan 0.000 0.446 148 D N 2.964 123.202 120.400 -0.270 0.000 2.350 148 D HA 0.444 5.056 4.640 -0.045 0.000 0.249 148 D C -0.617 175.705 176.300 0.037 0.000 1.119 148 D CA 0.458 54.460 54.000 0.004 0.000 0.886 148 D CB 1.119 42.088 40.800 0.282 0.000 1.195 148 D HN 0.535 nan 8.370 nan 0.000 0.437 149 I N 0.538 121.107 120.570 -0.002 0.000 3.095 149 I HA 0.398 4.541 4.170 -0.045 0.000 0.310 149 I C -1.285 174.887 176.117 0.092 0.000 1.196 149 I CA -0.537 60.780 61.300 0.028 0.000 0.985 149 I CB 1.951 39.855 38.000 -0.161 0.000 1.250 149 I HN 0.216 nan 8.210 nan 0.000 0.446 150 S N 3.578 119.379 115.700 0.168 0.000 2.680 150 S HA 0.536 4.979 4.470 -0.045 0.000 0.262 150 S C 0.239 174.956 174.600 0.195 0.000 1.138 150 S CA 0.124 58.409 58.200 0.141 0.000 1.072 150 S CB 1.428 64.693 63.200 0.108 0.000 1.097 150 S HN 0.787 nan 8.310 nan 0.000 0.468 151 A N 4.534 127.510 122.820 0.259 0.000 2.066 151 A HA 0.056 4.349 4.320 -0.045 0.000 0.218 151 A C 1.911 179.645 177.584 0.250 0.000 1.157 151 A CA 1.324 53.584 52.037 0.371 0.000 0.670 151 A CB -0.249 19.031 19.000 0.466 0.000 0.804 151 A HN 0.761 nan 8.150 nan 0.000 0.453 152 K N 0.159 120.594 120.400 0.059 0.000 2.067 152 K HA -0.071 4.222 4.320 -0.045 0.000 0.203 152 K C 2.013 178.413 176.600 -0.334 0.000 1.048 152 K CA 1.467 57.481 56.287 -0.455 0.000 0.954 152 K CB -0.098 32.001 32.500 -0.669 0.000 0.737 152 K HN 0.537 nan 8.250 nan 0.000 0.444 153 S N -0.175 115.417 115.700 -0.180 0.000 2.575 153 S HA 0.074 4.516 4.470 -0.045 0.000 0.215 153 S C 0.209 174.729 174.600 -0.135 0.000 0.966 153 S CA 0.429 58.542 58.200 -0.145 0.000 0.911 153 S CB -0.127 63.022 63.200 -0.084 0.000 0.780 153 S HN 0.440 nan 8.310 nan 0.000 0.514 154 N N -0.684 117.921 118.700 -0.158 0.000 2.828 154 N HA -0.217 4.495 4.740 -0.045 0.000 0.248 154 N C -0.475 175.002 175.510 -0.055 0.000 1.044 154 N CA 1.025 53.858 53.050 -0.361 0.000 0.851 154 N CB -2.319 35.696 38.487 -0.787 0.000 1.136 154 N HN 0.735 nan 8.380 nan 0.000 0.572 155 Y N 2.029 122.305 120.300 -0.041 0.000 2.745 155 Y HA 0.048 4.572 4.550 -0.043 0.000 0.335 155 Y C 1.074 177.029 175.900 0.092 0.000 1.212 155 Y CA 0.805 58.915 58.100 0.015 0.000 1.535 155 Y CB -0.508 37.946 38.460 -0.010 0.000 1.220 155 Y HN 0.287 nan 8.280 nan 0.000 0.531 156 N N 3.649 122.113 118.700 -0.393 0.000 2.708 156 N HA -0.337 4.376 4.740 -0.045 0.000 0.251 156 N C 0.537 176.057 175.510 0.017 0.000 1.123 156 N CA 0.584 53.422 53.050 -0.355 0.000 0.739 156 N CB -1.136 36.946 38.487 -0.675 0.000 1.113 156 N HN 0.699 nan 8.380 nan 0.000 0.561 157 F N 0.283 120.241 119.950 0.013 0.000 2.408 157 F HA 0.012 4.515 4.527 -0.040 0.000 0.300 157 F C 1.614 177.714 175.800 0.500 0.000 1.090 157 F CA 1.087 59.258 58.000 0.285 0.000 1.427 157 F CB -0.225 38.885 39.000 0.183 0.000 1.070 157 F HN 0.117 nan 8.300 nan 0.000 0.549 158 E N 0.192 120.387 120.200 -0.007 0.000 2.364 158 E HA -0.045 4.278 4.350 -0.045 0.000 0.196 158 E C 1.897 178.469 176.600 -0.047 0.000 0.990 158 E CA -0.121 56.286 56.400 0.013 0.000 0.886 158 E CB 0.070 29.794 29.700 0.039 0.000 0.866 158 E HN 0.233 nan 8.360 nan 0.000 0.493 159 K N 0.781 121.024 120.400 -0.262 0.000 2.052 159 K HA -0.173 4.119 4.320 -0.045 0.000 0.215 159 K C -0.743 175.535 176.600 -0.536 0.000 1.053 159 K CA 1.576 57.491 56.287 -0.620 0.000 0.934 159 K CB -1.647 30.053 32.500 -1.333 0.000 0.717 159 K HN 0.145 nan 8.250 nan 0.000 0.450 160 P HA -0.139 nan 4.420 nan 0.000 0.215 160 P C 1.423 178.542 177.300 -0.302 0.000 1.157 160 P CA 1.374 64.303 63.100 -0.285 0.000 0.874 160 P CB -0.150 31.282 31.700 -0.447 0.000 0.790 161 F N -1.533 118.260 119.950 -0.263 0.000 2.234 161 F HA -0.074 4.422 4.527 -0.051 0.000 0.299 161 F C 2.210 177.885 175.800 -0.208 0.000 1.087 161 F CA 0.716 58.435 58.000 -0.468 0.000 1.340 161 F CB -1.426 37.037 39.000 -0.896 0.000 1.031 161 F HN -0.152 nan 8.300 nan 0.000 0.500 162 L N -0.770 120.345 121.223 -0.181 0.000 2.017 162 L HA -0.182 4.131 4.340 -0.045 0.000 0.208 162 L C 2.151 178.919 176.870 -0.170 0.000 1.073 162 L CA 1.711 56.210 54.840 -0.568 0.000 0.745 162 L CB -1.097 40.506 42.059 -0.760 0.000 0.894 162 L HN 0.308 nan 8.230 nan 0.000 0.432 163 W N -0.042 121.160 121.300 -0.164 0.000 2.355 163 W HA -0.196 4.454 4.660 -0.016 0.000 0.309 163 W C 2.266 178.767 176.519 -0.031 0.000 1.206 163 W CA 2.114 59.431 57.345 -0.047 0.000 1.284 163 W CB -0.231 29.278 29.460 0.081 0.000 1.145 163 W HN 0.126 nan 8.180 nan 0.000 0.502 164 L N 0.253 121.534 121.223 0.097 0.000 2.046 164 L HA -0.204 4.108 4.340 -0.045 0.000 0.208 164 L C 2.708 179.555 176.870 -0.039 0.000 1.077 164 L CA 1.424 56.246 54.840 -0.030 0.000 0.747 164 L CB -1.484 40.625 42.059 0.083 0.000 0.896 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 A N 0.241 123.176 122.820 0.192 0.000 1.883 165 A HA -0.232 4.060 4.320 -0.045 0.000 0.217 165 A C 2.372 179.920 177.584 -0.060 0.000 1.186 165 A CA 1.673 53.819 52.037 0.182 0.000 0.624 165 A CB -0.523 18.705 19.000 0.380 0.000 0.822 165 A HN 0.319 nan 8.150 nan 0.000 0.444 166 R N -0.913 119.496 120.500 -0.152 0.000 2.096 166 R HA -0.138 4.175 4.340 -0.045 0.000 0.235 166 R C 2.279 178.402 176.300 -0.295 0.000 1.127 166 R CA 1.659 57.636 56.100 -0.205 0.000 0.968 166 R CB -0.194 29.964 30.300 -0.236 0.000 0.861 166 R HN 0.412 nan 8.270 nan 0.000 0.440 167 K N 0.430 120.545 120.400 -0.474 0.000 2.001 167 K HA -0.073 4.219 4.320 -0.045 0.000 0.208 167 K C 1.816 178.208 176.600 -0.346 0.000 1.048 167 K CA 1.115 57.092 56.287 -0.517 0.000 0.932 167 K CB -0.170 31.836 32.500 -0.823 0.000 0.715 167 K HN -0.026 nan 8.250 nan 0.000 0.437 168 L N 0.758 121.754 121.223 -0.377 0.000 2.056 168 L HA -0.106 4.206 4.340 -0.045 0.000 0.207 168 L C 2.139 178.865 176.870 -0.240 0.000 1.078 168 L CA 1.401 55.961 54.840 -0.466 0.000 0.749 168 L CB -1.030 40.351 42.059 -1.130 0.000 0.901 168 L HN 0.210 nan 8.230 nan 0.000 0.433 169 I N -0.120 120.367 120.570 -0.139 0.000 2.546 169 I HA -0.026 4.117 4.170 -0.045 0.000 0.255 169 I C 1.697 177.793 176.117 -0.035 0.000 1.163 169 I CA 1.160 62.454 61.300 -0.011 0.000 1.457 169 I CB -1.396 36.620 38.000 0.027 0.000 1.092 169 I HN 0.470 nan 8.210 nan 0.000 0.434 170 G N 1.691 110.439 108.800 -0.086 0.000 2.137 170 G HA2 -0.235 3.698 3.960 -0.045 0.000 0.237 170 G HA3 -0.235 3.698 3.960 -0.045 0.000 0.237 170 G C -0.039 174.828 174.900 -0.056 0.000 1.002 170 G CA 0.435 45.490 45.100 -0.074 0.000 0.702 170 G HN 0.431 nan 8.290 nan 0.000 0.515 171 D N -0.490 119.874 120.400 -0.058 0.000 2.469 171 D HA 0.547 5.159 4.640 -0.045 0.000 0.251 171 D C -1.255 175.013 176.300 -0.053 0.000 1.173 171 D CA -2.195 51.782 54.000 -0.038 0.000 0.882 171 D CB 1.695 42.488 40.800 -0.012 0.000 1.129 171 D HN 0.019 nan 8.370 nan 0.000 0.549 172 P HA 0.045 nan 4.420 nan 0.000 0.230 172 P C 0.171 177.452 177.300 -0.031 0.000 1.158 172 P CA 0.668 63.739 63.100 -0.048 0.000 0.769 172 P CB 0.281 31.963 31.700 -0.030 0.000 0.807 173 N N -1.172 117.517 118.700 -0.018 0.000 2.336 173 N HA 0.053 4.766 4.740 -0.045 0.000 0.189 173 N C 0.220 175.730 175.510 -0.000 0.000 1.113 173 N CA -0.223 52.823 53.050 -0.006 0.000 0.858 173 N CB -0.338 38.151 38.487 0.004 0.000 0.970 173 N HN 0.072 nan 8.380 nan 0.000 0.471 174 L N 1.667 122.885 121.223 -0.008 0.000 2.499 174 L HA 0.044 4.357 4.340 -0.045 0.000 0.273 174 L C -0.116 176.751 176.870 -0.006 0.000 1.195 174 L CA 0.588 55.438 54.840 0.017 0.000 0.882 174 L CB 0.328 42.399 42.059 0.020 0.000 1.133 174 L HN 0.074 nan 8.230 nan 0.000 0.483 175 E N 4.134 124.371 120.200 0.062 0.000 2.336 175 E HA 0.403 4.725 4.350 -0.045 0.000 0.267 175 E C -1.229 175.537 176.600 0.277 0.000 0.906 175 E CA -0.599 55.840 56.400 0.065 0.000 0.781 175 E CB 1.582 31.326 29.700 0.075 0.000 1.261 175 E HN 0.276 nan 8.360 nan 0.000 0.436 176 F N 0.441 120.433 119.950 0.070 0.000 2.399 176 F HA 0.733 5.229 4.527 -0.052 0.000 0.334 176 F C 0.879 176.747 175.800 0.113 0.000 1.097 176 F CA -0.890 57.174 58.000 0.108 0.000 1.076 176 F CB 0.819 39.886 39.000 0.112 0.000 1.162 176 F HN 0.416 nan 8.300 nan 0.000 0.495 177 V N 0.000 120.096 119.914 0.303 0.000 2.409 177 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 177 V CA 0.000 nan 62.300 nan 0.000 1.235 177 V CB 0.000 nan 31.823 nan 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556