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 2ec2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEYKSTRHAK YLCNYHFVWI PKYRRKVLTG EVAEYTKEVL RTIAEELGcE DATA SEQUENCE VLALEVMPDH IHLFVNcPPR YAPSYLANYF KGKSARLILK KFQELKKSTN DATA SEQUENCE GKLWTRSYFV STSGNVSSET IKKYIEEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N -0.734 119.467 120.200 0.002 0.000 2.364 2 E HA 0.128 4.479 4.350 0.002 0.000 0.196 2 E C -0.630 175.749 176.600 -0.369 0.000 0.990 2 E CA 0.426 56.729 56.400 -0.162 0.000 0.886 2 E CB 0.675 30.283 29.700 -0.153 0.000 0.866 2 E HN 0.317 nan 8.360 nan 0.000 0.493 3 Y N 0.835 121.063 120.300 -0.120 0.000 2.429 3 Y HA 0.344 4.895 4.550 0.002 0.000 0.342 3 Y C 0.257 176.010 175.900 -0.245 0.000 1.004 3 Y CA -0.965 57.019 58.100 -0.194 0.000 1.075 3 Y CB 1.274 39.651 38.460 -0.138 0.000 1.214 3 Y HN -0.316 nan 8.280 nan 0.000 0.455 4 K N 1.207 121.408 120.400 -0.332 0.000 2.258 4 K HA 0.861 5.183 4.320 0.002 0.000 0.236 4 K C -0.872 175.515 176.600 -0.354 0.000 1.008 4 K CA -0.983 55.092 56.287 -0.354 0.000 0.869 4 K CB 2.026 34.254 32.500 -0.454 0.000 1.171 4 K HN 0.708 nan 8.250 nan 0.000 0.447 5 S N -1.023 114.614 115.700 -0.106 0.000 2.570 5 S HA 0.512 4.984 4.470 0.002 0.000 0.270 5 S C -0.395 174.288 174.600 0.139 0.000 1.149 5 S CA -0.775 57.459 58.200 0.056 0.000 0.837 5 S CB 1.562 64.797 63.200 0.059 0.000 1.124 5 S HN 0.754 nan 8.310 nan 0.000 0.465 6 T N -1.131 113.534 114.554 0.185 0.000 2.718 6 T HA 0.560 4.911 4.350 0.002 0.000 0.267 6 T C 0.760 175.539 174.700 0.133 0.000 0.957 6 T CA -0.999 61.185 62.100 0.141 0.000 1.025 6 T CB 0.978 69.926 68.868 0.134 0.000 1.355 6 T HN 0.554 nan 8.240 nan 0.000 0.572 7 R N -0.771 119.802 120.500 0.123 0.000 2.193 7 R HA 0.020 4.361 4.340 0.002 0.000 0.213 7 R C 2.316 178.692 176.300 0.127 0.000 1.055 7 R CA 0.657 56.820 56.100 0.104 0.000 0.995 7 R CB -0.411 29.938 30.300 0.083 0.000 0.893 7 R HN 0.647 nan 8.270 nan 0.000 0.459 8 H N -0.346 118.753 119.070 0.049 0.000 2.326 8 H HA 0.080 4.638 4.556 0.002 0.000 0.301 8 H C 0.258 175.632 175.328 0.077 0.000 1.081 8 H CA 1.286 57.362 56.048 0.046 0.000 1.334 8 H CB 0.452 30.228 29.762 0.024 0.000 1.385 8 H HN 0.179 nan 8.280 nan 0.000 0.504 9 A N 0.159 123.123 122.820 0.239 0.000 2.610 9 A HA 0.494 4.815 4.320 0.002 0.000 0.291 9 A C -1.366 176.370 177.584 0.254 0.000 1.086 9 A CA -0.744 51.430 52.037 0.228 0.000 0.677 9 A CB 2.100 21.239 19.000 0.231 0.000 1.278 9 A HN 0.140 nan 8.150 nan 0.000 0.414 10 K N 0.386 120.915 120.400 0.216 0.000 2.292 10 K HA 0.735 5.056 4.320 0.002 0.000 0.257 10 K C -1.449 175.275 176.600 0.208 0.000 0.940 10 K CA -0.373 56.009 56.287 0.159 0.000 0.811 10 K CB 1.091 33.646 32.500 0.092 0.000 1.120 10 K HN 1.095 nan 8.250 nan 0.000 0.428 11 Y N 2.027 122.445 120.300 0.196 0.000 2.592 11 Y HA 0.718 5.269 4.550 0.002 0.000 0.334 11 Y C -2.328 173.674 175.900 0.171 0.000 1.136 11 Y CA -1.568 56.642 58.100 0.183 0.000 1.042 11 Y CB 1.211 39.721 38.460 0.083 0.000 1.325 11 Y HN 0.373 nan 8.280 nan 0.000 0.457 12 L N 3.121 124.480 121.223 0.227 0.000 2.661 12 L HA 0.693 5.034 4.340 0.002 0.000 0.263 12 L C -2.091 174.769 176.870 -0.017 0.000 0.956 12 L CA -0.508 54.283 54.840 -0.082 0.000 0.918 12 L CB 1.504 43.181 42.059 -0.638 0.000 1.280 12 L HN 0.944 nan 8.230 nan 0.000 0.416 13 C N 4.120 123.412 119.300 -0.013 0.000 2.653 13 C HA 0.590 5.051 4.460 0.002 0.000 0.291 13 C C -0.288 174.413 174.990 -0.482 0.000 1.064 13 C CA -0.925 57.962 59.018 -0.219 0.000 1.469 13 C CB 0.021 27.712 27.740 -0.082 0.000 1.861 13 C HN 0.741 nan 8.230 nan 0.000 0.434 14 N N 1.798 120.202 118.700 -0.495 0.000 2.456 14 N HA 0.541 5.283 4.740 0.002 0.000 0.288 14 N C -1.182 173.992 175.510 -0.561 0.000 1.059 14 N CA -0.151 52.626 53.050 -0.455 0.000 0.946 14 N CB 1.387 39.715 38.487 -0.264 0.000 1.150 14 N HN 0.585 nan 8.380 nan 0.000 0.479 15 Y N -0.119 120.193 120.300 0.021 0.000 2.462 15 Y HA 0.288 4.839 4.550 0.002 0.000 0.346 15 Y C 0.278 176.139 175.900 -0.064 0.000 0.976 15 Y CA -0.947 57.080 58.100 -0.122 0.000 1.044 15 Y CB 1.596 39.775 38.460 -0.469 0.000 1.230 15 Y HN 0.335 nan 8.280 nan 0.000 0.455 16 H N 3.562 122.694 119.070 0.103 0.000 2.552 16 H HA 0.296 4.853 4.556 0.002 0.000 0.311 16 H C -1.334 173.950 175.328 -0.073 0.000 1.071 16 H CA -0.365 55.767 56.048 0.140 0.000 1.307 16 H CB 0.808 30.610 29.762 0.067 0.000 1.416 16 H HN 0.553 nan 8.280 nan 0.000 0.464 17 F N 2.278 122.512 119.950 0.473 0.000 2.444 17 F HA 0.322 4.851 4.527 0.003 0.000 0.342 17 F C -0.035 176.009 175.800 0.406 0.000 1.121 17 F CA -0.841 57.431 58.000 0.453 0.000 0.997 17 F CB 1.661 40.943 39.000 0.469 0.000 1.130 17 F HN 0.130 nan 8.300 nan 0.000 0.454 18 V N 3.284 123.584 119.914 0.644 0.000 2.577 18 V HA 0.485 4.607 4.120 0.002 0.000 0.303 18 V C -1.141 175.246 176.094 0.489 0.000 1.042 18 V CA -0.874 61.620 62.300 0.324 0.000 0.872 18 V CB 1.458 33.331 31.823 0.084 0.000 0.998 18 V HN 0.819 nan 8.190 nan 0.000 0.423 19 W N 5.562 126.940 121.300 0.131 0.000 3.038 19 W HA 0.900 5.561 4.660 0.002 0.000 0.347 19 W C -1.353 175.229 176.519 0.105 0.000 1.219 19 W CA -1.263 56.141 57.345 0.098 0.000 1.142 19 W CB 1.257 30.728 29.460 0.019 0.000 1.484 19 W HN 0.648 nan 8.180 nan 0.000 0.586 20 I N 0.104 120.904 120.570 0.383 0.000 2.846 20 I HA 0.774 4.945 4.170 0.002 0.000 0.307 20 I C -2.721 173.713 176.117 0.528 0.000 1.053 20 I CA -2.857 58.632 61.300 0.316 0.000 1.050 20 I CB 2.419 40.545 38.000 0.211 0.000 1.239 20 I HN 0.161 nan 8.210 nan 0.000 0.439 21 P HA 0.244 nan 4.420 nan 0.000 0.276 21 P C -0.197 177.189 177.300 0.143 0.000 1.244 21 P CA -0.477 62.857 63.100 0.389 0.000 0.801 21 P CB 0.966 32.789 31.700 0.206 0.000 1.006 22 K N 1.031 121.389 120.400 -0.069 0.000 2.025 22 K HA -0.076 4.246 4.320 0.002 0.000 0.207 22 K C 0.084 176.501 176.600 -0.305 0.000 1.049 22 K CA 1.312 57.430 56.287 -0.282 0.000 0.933 22 K CB -0.193 31.947 32.500 -0.600 0.000 0.714 22 K HN 0.434 nan 8.250 nan 0.000 0.438 23 Y N -0.548 119.774 120.300 0.037 0.000 2.453 23 Y HA 0.197 4.749 4.550 0.003 0.000 0.326 23 Y C 1.222 177.140 175.900 0.031 0.000 1.186 23 Y CA -1.004 57.110 58.100 0.023 0.000 1.200 23 Y CB 1.343 39.802 38.460 -0.002 0.000 1.247 23 Y HN -0.007 nan 8.280 nan 0.000 0.482 24 R N 0.137 120.749 120.500 0.186 0.000 2.493 24 R HA 0.136 4.477 4.340 0.002 0.000 0.177 24 R C 1.375 177.720 176.300 0.075 0.000 0.861 24 R CA -0.160 56.007 56.100 0.112 0.000 1.083 24 R CB -0.411 29.948 30.300 0.097 0.000 1.328 24 R HN 0.462 nan 8.270 nan 0.000 0.615 25 R N 2.805 123.342 120.500 0.062 0.000 2.438 25 R HA -0.149 4.193 4.340 0.002 0.000 0.227 25 R C -0.155 176.156 176.300 0.019 0.000 1.153 25 R CA 1.821 57.942 56.100 0.034 0.000 1.059 25 R CB -0.493 29.822 30.300 0.024 0.000 0.831 25 R HN 0.730 nan 8.270 nan 0.000 0.487 26 K N -3.801 116.610 120.400 0.020 0.000 2.230 26 K HA 0.036 4.357 4.320 0.002 0.000 0.119 26 K C 0.746 177.344 176.600 -0.005 0.000 1.800 26 K CA 0.517 56.806 56.287 0.005 0.000 0.991 26 K CB -1.001 31.494 32.500 -0.008 0.000 1.857 26 K HN -0.137 nan 8.250 nan 0.000 0.358 27 V N 1.754 121.673 119.914 0.008 0.000 2.277 27 V HA -0.327 3.795 4.120 0.002 0.000 0.261 27 V C 1.559 177.630 176.094 -0.039 0.000 1.091 27 V CA 2.348 64.639 62.300 -0.014 0.000 1.090 27 V CB -0.695 31.131 31.823 0.006 0.000 0.704 27 V HN 0.478 nan 8.190 nan 0.000 0.455 28 L N 1.525 122.742 121.223 -0.011 0.000 2.511 28 L HA 0.151 4.492 4.340 0.002 0.000 0.239 28 L C 0.380 177.224 176.870 -0.044 0.000 1.400 28 L CA -0.082 54.750 54.840 -0.014 0.000 1.226 28 L CB -1.319 40.751 42.059 0.019 0.000 1.475 28 L HN 0.560 nan 8.230 nan 0.000 0.428 29 T N -3.189 111.326 114.554 -0.065 0.000 2.626 29 T HA 0.687 5.039 4.350 0.002 0.000 0.279 29 T C 0.896 175.548 174.700 -0.080 0.000 0.983 29 T CA -0.175 61.888 62.100 -0.061 0.000 1.059 29 T CB 1.365 70.203 68.868 -0.049 0.000 1.396 29 T HN 0.341 nan 8.240 nan 0.000 0.519 30 G N 1.100 109.865 108.800 -0.058 0.000 2.684 30 G HA2 -0.391 3.570 3.960 0.002 0.000 0.342 30 G HA3 -0.391 3.570 3.960 0.002 0.000 0.342 30 G C 0.780 175.651 174.900 -0.048 0.000 1.316 30 G CA 1.411 46.480 45.100 -0.052 0.000 0.994 30 G HN 0.911 nan 8.290 nan 0.000 0.541 31 E N -0.183 119.973 120.200 -0.072 0.000 2.106 31 E HA 0.046 4.398 4.350 0.002 0.000 0.192 31 E C 2.740 179.305 176.600 -0.058 0.000 0.984 31 E CA 1.266 57.657 56.400 -0.016 0.000 0.806 31 E CB -0.238 29.479 29.700 0.028 0.000 0.750 31 E HN 0.323 nan 8.360 nan 0.000 0.458 32 V N 1.760 121.456 119.914 -0.362 0.000 2.233 32 V HA -0.333 3.789 4.120 0.002 0.000 0.247 32 V C 2.428 178.525 176.094 0.005 0.000 1.050 32 V CA 2.012 64.089 62.300 -0.371 0.000 1.010 32 V CB -0.972 30.580 31.823 -0.452 0.000 0.637 32 V HN 0.393 nan 8.190 nan 0.000 0.444 33 A N -0.679 122.129 122.820 -0.020 0.000 1.917 33 A HA -0.331 3.991 4.320 0.002 0.000 0.219 33 A C 2.322 179.945 177.584 0.066 0.000 1.182 33 A CA 2.347 54.397 52.037 0.021 0.000 0.633 33 A CB -0.587 18.403 19.000 -0.016 0.000 0.819 33 A HN 0.659 nan 8.150 nan 0.000 0.448 34 E N -1.966 118.288 120.200 0.090 0.000 2.072 34 E HA -0.206 4.145 4.350 0.002 0.000 0.191 34 E C 1.874 178.592 176.600 0.197 0.000 0.985 34 E CA 1.279 57.751 56.400 0.119 0.000 0.801 34 E CB -0.267 29.502 29.700 0.115 0.000 0.750 34 E HN 0.713 nan 8.360 nan 0.000 0.452 35 Y N 1.363 121.746 120.300 0.140 0.000 2.263 35 Y HA -0.115 4.436 4.550 0.003 0.000 0.292 35 Y C 2.277 178.285 175.900 0.180 0.000 1.130 35 Y CA 1.834 60.052 58.100 0.197 0.000 1.179 35 Y CB -0.414 38.274 38.460 0.380 0.000 0.998 35 Y HN -0.008 nan 8.280 nan 0.000 0.532 36 T N 0.264 114.924 114.554 0.177 0.000 2.746 36 T HA -0.217 4.134 4.350 0.002 0.000 0.267 36 T C 1.898 176.613 174.700 0.025 0.000 1.039 36 T CA 1.811 63.974 62.100 0.105 0.000 1.142 36 T CB -0.233 68.748 68.868 0.189 0.000 0.866 36 T HN 0.243 nan 8.240 nan 0.000 0.444 37 K N 0.795 121.212 120.400 0.028 0.000 2.063 37 K HA -0.169 4.152 4.320 0.002 0.000 0.208 37 K C 2.372 178.963 176.600 -0.015 0.000 1.048 37 K CA 1.588 57.876 56.287 0.001 0.000 0.928 37 K CB -0.051 32.456 32.500 0.013 0.000 0.713 37 K HN 0.426 nan 8.250 nan 0.000 0.442 38 E N 0.025 120.210 120.200 -0.026 0.000 2.015 38 E HA -0.178 4.174 4.350 0.002 0.000 0.191 38 E C 1.977 178.521 176.600 -0.094 0.000 0.991 38 E CA 1.661 58.034 56.400 -0.045 0.000 0.802 38 E CB -0.006 29.678 29.700 -0.028 0.000 0.759 38 E HN 0.259 nan 8.360 nan 0.000 0.447 39 V N -0.125 119.661 119.914 -0.213 0.000 2.261 39 V HA -0.259 3.863 4.120 0.002 0.000 0.246 39 V C 2.398 178.482 176.094 -0.018 0.000 1.047 39 V CA 1.718 63.918 62.300 -0.167 0.000 1.015 39 V CB -0.969 30.690 31.823 -0.274 0.000 0.642 39 V HN 0.290 nan 8.190 nan 0.000 0.446 40 L N -0.392 120.836 121.223 0.009 0.000 2.051 40 L HA -0.245 4.097 4.340 0.002 0.000 0.214 40 L C 3.125 180.019 176.870 0.041 0.000 1.076 40 L CA 2.529 57.397 54.840 0.048 0.000 0.758 40 L CB -0.598 41.456 42.059 -0.009 0.000 0.890 40 L HN 0.316 nan 8.230 nan 0.000 0.433 41 R N -0.910 119.596 120.500 0.010 0.000 2.080 41 R HA -0.202 4.140 4.340 0.002 0.000 0.236 41 R C 2.424 178.754 176.300 0.050 0.000 1.137 41 R CA 2.183 58.294 56.100 0.019 0.000 0.943 41 R CB -0.654 29.650 30.300 0.005 0.000 0.846 41 R HN 0.303 nan 8.270 nan 0.000 0.431 42 T N -0.002 114.578 114.554 0.043 0.000 2.951 42 T HA -0.009 4.342 4.350 0.002 0.000 0.268 42 T C 1.783 176.540 174.700 0.095 0.000 1.073 42 T CA 0.759 62.892 62.100 0.055 0.000 1.134 42 T CB -0.075 68.813 68.868 0.034 0.000 0.884 42 T HN 0.137 nan 8.240 nan 0.000 0.479 43 I N 1.139 121.792 120.570 0.137 0.000 2.163 43 I HA -0.089 4.082 4.170 0.002 0.000 0.240 43 I C 3.026 179.296 176.117 0.254 0.000 1.081 43 I CA 1.228 62.661 61.300 0.221 0.000 1.353 43 I CB -0.669 37.518 38.000 0.311 0.000 1.054 43 I HN 0.330 nan 8.210 nan 0.000 0.407 44 A N 0.660 123.688 122.820 0.347 0.000 1.851 44 A HA -0.263 4.058 4.320 0.002 0.000 0.216 44 A C 2.161 179.825 177.584 0.134 0.000 1.195 44 A CA 1.921 54.158 52.037 0.333 0.000 0.622 44 A CB -0.838 18.333 19.000 0.285 0.000 0.831 44 A HN 0.457 nan 8.150 nan 0.000 0.444 45 E N -0.602 119.660 120.200 0.103 0.000 2.136 45 E HA -0.293 4.058 4.350 0.002 0.000 0.202 45 E C 2.071 178.702 176.600 0.052 0.000 1.019 45 E CA 1.554 57.994 56.400 0.066 0.000 0.819 45 E CB -0.241 29.491 29.700 0.054 0.000 0.739 45 E HN 0.905 nan 8.360 nan 0.000 0.458 46 E N 1.058 121.291 120.200 0.055 0.000 2.152 46 E HA -0.161 4.190 4.350 0.002 0.000 0.192 46 E C 2.086 178.684 176.600 -0.004 0.000 0.983 46 E CA 0.519 56.943 56.400 0.041 0.000 0.818 46 E CB -0.048 29.694 29.700 0.070 0.000 0.758 46 E HN 0.277 nan 8.360 nan 0.000 0.467 47 L N -0.058 121.118 121.223 -0.080 0.000 2.291 47 L HA 0.074 4.416 4.340 0.002 0.000 0.214 47 L C 1.461 178.326 176.870 -0.008 0.000 1.120 47 L CA 0.844 55.567 54.840 -0.196 0.000 0.799 47 L CB -0.136 41.584 42.059 -0.566 0.000 0.925 47 L HN 0.520 nan 8.230 nan 0.000 0.446 48 G N -1.023 107.795 108.800 0.029 0.000 2.145 48 G HA2 -0.191 3.771 3.960 0.002 0.000 0.176 48 G HA3 -0.191 3.771 3.960 0.002 0.000 0.176 48 G C -0.009 174.953 174.900 0.103 0.000 1.013 48 G CA -0.219 44.934 45.100 0.089 0.000 0.689 48 G HN 0.265 nan 8.290 nan 0.000 0.506 49 c N -0.303 118.341 118.600 0.074 0.000 2.380 49 c HA 0.863 5.435 4.570 0.002 0.000 0.393 49 c C 0.471 174.608 174.090 0.078 0.000 1.284 49 c CA -0.562 55.830 56.329 0.104 0.000 2.033 49 c CB 1.911 44.514 42.510 0.155 0.000 2.165 49 c HN 0.524 nan 8.230 nan 0.000 0.540 50 E N 0.514 120.746 120.200 0.053 0.000 2.283 50 E HA 0.348 4.700 4.350 0.002 0.000 0.258 50 E C -1.523 175.056 176.600 -0.035 0.000 0.893 50 E CA -0.137 56.265 56.400 0.003 0.000 0.798 50 E CB 1.565 31.250 29.700 -0.024 0.000 1.242 50 E HN 0.494 nan 8.360 nan 0.000 0.414 51 V N 6.799 126.697 119.914 -0.026 0.000 2.425 51 V HA -0.016 4.106 4.120 0.002 0.000 0.276 51 V C 1.478 177.517 176.094 -0.092 0.000 1.017 51 V CA 0.492 62.762 62.300 -0.051 0.000 1.062 51 V CB 0.334 32.137 31.823 -0.033 0.000 0.997 51 V HN 0.743 nan 8.190 nan 0.000 0.476 52 L N 3.997 125.123 121.223 -0.162 0.000 2.307 52 L HA 0.463 4.805 4.340 0.002 0.000 0.211 52 L C 0.931 177.769 176.870 -0.053 0.000 1.099 52 L CA 0.917 55.639 54.840 -0.196 0.000 0.816 52 L CB -0.106 41.624 42.059 -0.549 0.000 0.952 52 L HN 0.767 nan 8.230 nan 0.000 0.455 53 A N 0.180 122.990 122.820 -0.016 0.000 2.590 53 A HA 0.602 4.924 4.320 0.002 0.000 0.296 53 A C -1.850 175.692 177.584 -0.070 0.000 1.050 53 A CA -0.336 51.691 52.037 -0.017 0.000 0.697 53 A CB 1.474 20.488 19.000 0.023 0.000 1.277 53 A HN -0.074 nan 8.150 nan 0.000 0.411 54 L N 1.984 123.162 121.223 -0.075 0.000 2.440 54 L HA 0.459 4.800 4.340 0.002 0.000 0.261 54 L C -0.777 176.061 176.870 -0.054 0.000 1.382 54 L CA -0.072 54.727 54.840 -0.068 0.000 0.871 54 L CB 0.834 42.860 42.059 -0.055 0.000 1.052 54 L HN 0.744 nan 8.230 nan 0.000 0.509 55 E N 1.537 121.715 120.200 -0.037 0.000 2.223 55 E HA 0.415 4.766 4.350 0.002 0.000 0.282 55 E C -0.270 176.281 176.600 -0.081 0.000 1.046 55 E CA -0.197 56.192 56.400 -0.018 0.000 0.857 55 E CB 1.559 31.304 29.700 0.076 0.000 1.055 55 E HN 0.208 nan 8.360 nan 0.000 0.409 56 V N 5.055 124.897 119.914 -0.119 0.000 2.204 56 V HA 0.172 4.293 4.120 0.002 0.000 0.264 56 V C -0.446 175.521 176.094 -0.210 0.000 1.106 56 V CA -0.577 61.623 62.300 -0.167 0.000 0.947 56 V CB -0.189 31.584 31.823 -0.083 0.000 1.164 56 V HN 0.706 nan 8.190 nan 0.000 0.461 57 M N 3.742 123.095 119.600 -0.411 0.000 2.274 57 M HA 0.377 4.858 4.480 0.002 0.000 0.344 57 M C -1.177 174.956 176.300 -0.278 0.000 1.161 57 M CA -2.826 52.250 55.300 -0.374 0.000 1.126 57 M CB 1.094 33.389 32.600 -0.509 0.000 1.522 57 M HN 0.048 nan 8.290 nan 0.000 0.461 58 P HA -0.223 nan 4.420 nan 0.000 0.218 58 P C 0.680 177.960 177.300 -0.032 0.000 1.150 58 P CA 1.617 64.678 63.100 -0.064 0.000 0.841 58 P CB -0.013 31.665 31.700 -0.038 0.000 0.784 59 D N -2.171 118.206 120.400 -0.040 0.000 2.271 59 D HA -0.082 4.560 4.640 0.002 0.000 0.206 59 D C 0.952 177.309 176.300 0.094 0.000 0.967 59 D CA 0.937 54.967 54.000 0.050 0.000 0.867 59 D CB -0.523 40.341 40.800 0.107 0.000 0.960 59 D HN 0.340 nan 8.370 nan 0.000 0.509 60 H N -1.912 117.141 119.070 -0.028 0.000 2.948 60 H HA 0.559 5.116 4.556 0.003 0.000 0.315 60 H C -1.385 173.816 175.328 -0.211 0.000 1.360 60 H CA -1.075 54.913 56.048 -0.101 0.000 1.125 60 H CB 0.784 30.484 29.762 -0.104 0.000 1.844 60 H HN -0.155 nan 8.280 nan 0.000 0.529 61 I N 1.108 121.520 120.570 -0.262 0.000 2.509 61 I HA 0.248 4.420 4.170 0.002 0.000 0.293 61 I C -0.718 175.297 176.117 -0.170 0.000 1.020 61 I CA -0.543 60.484 61.300 -0.454 0.000 1.088 61 I CB 2.492 39.786 38.000 -1.177 0.000 1.267 61 I HN 0.596 nan 8.210 nan 0.000 0.430 62 H N 6.209 125.214 119.070 -0.108 0.000 2.589 62 H HA 0.558 5.115 4.556 0.002 0.000 0.335 62 H C -1.753 173.564 175.328 -0.018 0.000 1.019 62 H CA -0.905 55.142 56.048 -0.001 0.000 1.213 62 H CB 1.829 31.650 29.762 0.099 0.000 1.472 62 H HN 0.359 nan 8.280 nan 0.000 0.508 63 L N 7.019 128.473 121.223 0.386 0.000 2.406 63 L HA 0.326 4.667 4.340 0.002 0.000 0.270 63 L C -2.103 174.995 176.870 0.380 0.000 0.982 63 L CA -0.637 54.320 54.840 0.197 0.000 0.843 63 L CB 0.848 42.927 42.059 0.033 0.000 1.225 63 L HN 0.488 nan 8.230 nan 0.000 0.412 64 F N 6.569 126.504 119.950 -0.024 0.000 2.427 64 F HA 0.779 5.307 4.527 0.002 0.000 0.346 64 F C -0.607 175.142 175.800 -0.085 0.000 1.120 64 F CA -0.958 56.955 58.000 -0.145 0.000 1.033 64 F CB 1.476 40.294 39.000 -0.304 0.000 1.126 64 F HN 0.293 nan 8.300 nan 0.000 0.462 65 V N 3.600 123.444 119.914 -0.116 0.000 3.012 65 V HA 0.474 4.595 4.120 0.002 0.000 0.307 65 V C -1.036 174.971 176.094 -0.144 0.000 1.166 65 V CA -1.160 61.086 62.300 -0.090 0.000 0.974 65 V CB 1.556 33.500 31.823 0.201 0.000 1.040 65 V HN 0.817 nan 8.190 nan 0.000 0.428 66 N N 1.001 119.618 118.700 -0.139 0.000 2.473 66 N HA 0.651 5.393 4.740 0.002 0.000 0.291 66 N C -1.395 174.175 175.510 0.100 0.000 1.083 66 N CA -0.150 52.853 53.050 -0.078 0.000 0.951 66 N CB 1.554 39.971 38.487 -0.116 0.000 1.164 66 N HN 0.901 nan 8.380 nan 0.000 0.480 67 c N 3.017 121.727 118.600 0.183 0.000 2.811 67 c HA 0.383 4.954 4.570 0.002 0.000 0.352 67 c C -2.464 171.766 174.090 0.233 0.000 1.098 67 c CA -0.929 55.566 56.329 0.276 0.000 1.295 67 c CB 1.713 44.464 42.510 0.400 0.000 1.758 67 c HN 0.664 nan 8.230 nan 0.000 0.488 68 P HA -0.020 nan 4.420 nan 0.000 0.267 68 P C -1.716 175.411 177.300 -0.288 0.000 1.175 68 P CA -0.221 62.734 63.100 -0.241 0.000 0.763 68 P CB 0.297 31.947 31.700 -0.083 0.000 0.795 69 P HA -0.093 nan 4.420 nan 0.000 0.230 69 P C 0.866 178.023 177.300 -0.237 0.000 1.158 69 P CA 1.156 64.062 63.100 -0.323 0.000 0.769 69 P CB 0.063 31.546 31.700 -0.362 0.000 0.807 70 R N -1.602 118.658 120.500 -0.399 0.000 2.313 70 R HA 0.040 4.382 4.340 0.002 0.000 0.199 70 R C -0.103 175.893 176.300 -0.506 0.000 0.958 70 R CA 0.077 55.899 56.100 -0.463 0.000 1.047 70 R CB -0.696 29.243 30.300 -0.601 0.000 0.955 70 R HN 0.081 nan 8.270 nan 0.000 0.481 71 Y N 1.372 121.565 120.300 -0.178 0.000 2.335 71 Y HA 0.478 5.029 4.550 0.002 0.000 0.339 71 Y C 0.506 176.347 175.900 -0.099 0.000 0.987 71 Y CA -1.373 56.612 58.100 -0.191 0.000 1.140 71 Y CB 1.284 39.662 38.460 -0.137 0.000 1.173 71 Y HN 0.077 nan 8.280 nan 0.000 0.486 72 A N 5.806 128.657 122.820 0.051 0.000 2.407 72 A HA 0.296 4.617 4.320 0.002 0.000 0.248 72 A C -1.614 175.996 177.584 0.043 0.000 1.082 72 A CA -1.200 50.868 52.037 0.052 0.000 0.785 72 A CB 0.229 19.262 19.000 0.055 0.000 1.020 72 A HN 0.604 nan 8.150 nan 0.000 0.489 73 P HA -0.158 nan 4.420 nan 0.000 0.215 73 P C 1.665 178.973 177.300 0.013 0.000 1.157 73 P CA 2.059 65.158 63.100 -0.001 0.000 0.868 73 P CB -0.008 31.692 31.700 0.000 0.000 0.788 74 S N -1.116 114.621 115.700 0.062 0.000 2.378 74 S HA -0.284 4.187 4.470 0.002 0.000 0.229 74 S C 1.900 176.412 174.600 -0.146 0.000 1.052 74 S CA 1.719 59.916 58.200 -0.004 0.000 1.084 74 S CB -1.757 61.495 63.200 0.087 0.000 0.950 74 S HN 0.191 nan 8.310 nan 0.000 0.440 75 Y N 2.208 122.415 120.300 -0.154 0.000 2.097 75 Y HA -0.149 4.402 4.550 0.002 0.000 0.282 75 Y C 2.114 177.821 175.900 -0.322 0.000 1.152 75 Y CA 1.439 59.438 58.100 -0.169 0.000 1.136 75 Y CB -0.459 37.953 38.460 -0.081 0.000 0.975 75 Y HN 0.131 nan 8.280 nan 0.000 0.498 76 L N -0.476 120.616 121.223 -0.218 0.000 1.961 76 L HA -0.271 4.071 4.340 0.002 0.000 0.210 76 L C 2.838 179.160 176.870 -0.914 0.000 1.072 76 L CA 1.324 55.809 54.840 -0.592 0.000 0.749 76 L CB -1.193 40.643 42.059 -0.372 0.000 0.889 76 L HN 0.344 nan 8.230 nan 0.000 0.432 77 A N 0.247 122.438 122.820 -1.049 0.000 1.903 77 A HA -0.284 4.038 4.320 0.002 0.000 0.219 77 A C 2.049 179.085 177.584 -0.913 0.000 1.191 77 A CA 2.406 53.733 52.037 -1.184 0.000 0.638 77 A CB -0.804 17.329 19.000 -1.445 0.000 0.823 77 A HN 0.532 nan 8.150 nan 0.000 0.451 78 N N -2.183 116.068 118.700 -0.748 0.000 2.331 78 N HA -0.119 4.623 4.740 0.002 0.000 0.180 78 N C 1.578 176.748 175.510 -0.568 0.000 1.019 78 N CA 1.382 54.080 53.050 -0.586 0.000 0.881 78 N CB -0.389 37.840 38.487 -0.429 0.000 0.972 78 N HN 0.690 nan 8.380 nan 0.000 0.435 79 Y N 0.586 120.413 120.300 -0.788 0.000 2.200 79 Y HA -0.139 4.412 4.550 0.002 0.000 0.290 79 Y C 1.836 177.396 175.900 -0.567 0.000 1.137 79 Y CA 1.363 59.011 58.100 -0.754 0.000 1.163 79 Y CB -0.239 37.641 38.460 -0.967 0.000 0.988 79 Y HN -0.155 nan 8.280 nan 0.000 0.518 80 F N 0.575 120.304 119.950 -0.369 0.000 2.051 80 F HA -0.181 4.348 4.527 0.002 0.000 0.296 80 F C 2.276 177.765 175.800 -0.519 0.000 1.122 80 F CA 1.724 59.501 58.000 -0.372 0.000 1.201 80 F CB -0.993 37.750 39.000 -0.428 0.000 0.978 80 F HN -0.104 nan 8.300 nan 0.000 0.472 81 K N -0.067 119.908 120.400 -0.708 0.000 2.063 81 K HA -0.121 4.201 4.320 0.002 0.000 0.208 81 K C 2.410 178.881 176.600 -0.214 0.000 1.048 81 K CA 1.259 57.025 56.287 -0.869 0.000 0.928 81 K CB -1.007 30.818 32.500 -1.124 0.000 0.713 81 K HN 0.368 nan 8.250 nan 0.000 0.442 82 G N 1.754 110.384 108.800 -0.284 0.000 2.511 82 G HA2 -0.293 3.669 3.960 0.002 0.000 0.216 82 G HA3 -0.293 3.669 3.960 0.002 0.000 0.216 82 G C 1.431 176.246 174.900 -0.141 0.000 1.218 82 G CA 1.101 46.074 45.100 -0.211 0.000 0.788 82 G HN 0.149 nan 8.290 nan 0.000 0.560 83 K N 0.931 121.181 120.400 -0.249 0.000 2.103 83 K HA 0.003 4.324 4.320 0.002 0.000 0.204 83 K C 3.018 179.623 176.600 0.009 0.000 1.052 83 K CA 1.244 57.422 56.287 -0.183 0.000 0.945 83 K CB -0.219 32.090 32.500 -0.319 0.000 0.722 83 K HN 0.434 nan 8.250 nan 0.000 0.443 84 S N 0.812 116.582 115.700 0.117 0.000 2.359 84 S HA -0.233 4.238 4.470 0.002 0.000 0.223 84 S C 2.297 177.082 174.600 0.309 0.000 1.039 84 S CA 1.275 59.631 58.200 0.260 0.000 1.042 84 S CB -0.788 62.666 63.200 0.423 0.000 0.915 84 S HN 0.264 nan 8.310 nan 0.000 0.439 85 A N 1.992 125.043 122.820 0.385 0.000 1.940 85 A HA -0.076 4.245 4.320 0.002 0.000 0.219 85 A C 2.334 179.966 177.584 0.079 0.000 1.176 85 A CA 1.714 53.856 52.037 0.175 0.000 0.631 85 A CB -0.741 18.317 19.000 0.097 0.000 0.814 85 A HN 0.579 nan 8.150 nan 0.000 0.446 86 R N -0.826 119.712 120.500 0.063 0.000 2.092 86 R HA 0.042 4.384 4.340 0.002 0.000 0.231 86 R C 1.876 178.212 176.300 0.061 0.000 1.119 86 R CA 1.202 57.319 56.100 0.030 0.000 0.970 86 R CB -0.292 30.002 30.300 -0.010 0.000 0.864 86 R HN 0.518 nan 8.270 nan 0.000 0.440 87 L N -0.258 121.024 121.223 0.099 0.000 2.095 87 L HA -0.040 4.301 4.340 0.002 0.000 0.204 87 L C 2.123 179.156 176.870 0.271 0.000 1.080 87 L CA 0.922 55.851 54.840 0.149 0.000 0.759 87 L CB -0.160 41.965 42.059 0.111 0.000 0.914 87 L HN 0.175 nan 8.230 nan 0.000 0.439 88 I N -0.563 120.195 120.570 0.314 0.000 2.252 88 I HA -0.281 3.891 4.170 0.002 0.000 0.245 88 I C 2.273 178.555 176.117 0.275 0.000 1.102 88 I CA 1.260 62.836 61.300 0.459 0.000 1.385 88 I CB -0.183 38.060 38.000 0.404 0.000 1.064 88 I HN 0.192 nan 8.210 nan 0.000 0.414 89 L N 0.334 121.643 121.223 0.144 0.000 2.072 89 L HA -0.148 4.194 4.340 0.002 0.000 0.205 89 L C 2.374 179.264 176.870 0.032 0.000 1.079 89 L CA 1.311 56.198 54.840 0.079 0.000 0.752 89 L CB -0.543 41.532 42.059 0.027 0.000 0.906 89 L HN 0.153 nan 8.230 nan 0.000 0.436 90 K N 0.003 120.411 120.400 0.013 0.000 2.360 90 K HA -0.211 4.110 4.320 0.002 0.000 0.201 90 K C 1.936 178.477 176.600 -0.100 0.000 1.046 90 K CA 0.993 57.264 56.287 -0.027 0.000 0.945 90 K CB 0.069 32.561 32.500 -0.014 0.000 0.750 90 K HN 0.059 nan 8.250 nan 0.000 0.464 91 K N 0.314 120.605 120.400 -0.183 0.000 2.161 91 K HA 0.065 4.386 4.320 0.002 0.000 0.205 91 K C 0.180 176.434 176.600 -0.577 0.000 1.035 91 K CA 0.691 56.682 56.287 -0.494 0.000 0.970 91 K CB 0.285 32.284 32.500 -0.835 0.000 0.866 91 K HN -0.080 nan 8.250 nan 0.000 0.461 92 F N 2.614 122.523 119.950 -0.069 0.000 2.759 92 F HA 0.286 4.815 4.527 0.002 0.000 0.322 92 F C 0.988 176.767 175.800 -0.034 0.000 1.199 92 F CA -0.455 57.512 58.000 -0.056 0.000 1.272 92 F CB 0.359 39.333 39.000 -0.043 0.000 1.467 92 F HN 0.080 nan 8.300 nan 0.000 0.561 93 Q N 0.672 120.498 119.800 0.044 0.000 2.248 93 Q HA -0.280 4.062 4.340 0.002 0.000 0.208 93 Q C 2.195 178.220 176.000 0.040 0.000 0.984 93 Q CA 1.890 57.709 55.803 0.027 0.000 0.875 93 Q CB -0.113 28.620 28.738 -0.009 0.000 0.910 93 Q HN 0.737 nan 8.270 nan 0.000 0.433 94 E N 0.997 121.230 120.200 0.055 0.000 2.086 94 E HA -0.256 4.096 4.350 0.002 0.000 0.200 94 E C 1.869 178.493 176.600 0.040 0.000 1.012 94 E CA 1.342 57.768 56.400 0.043 0.000 0.812 94 E CB -0.168 29.563 29.700 0.053 0.000 0.743 94 E HN 0.302 nan 8.360 nan 0.000 0.453 95 L N 0.983 122.248 121.223 0.070 0.000 2.291 95 L HA -0.025 4.316 4.340 0.002 0.000 0.214 95 L C 2.193 179.092 176.870 0.048 0.000 1.120 95 L CA 1.566 56.439 54.840 0.054 0.000 0.799 95 L CB -0.301 41.797 42.059 0.065 0.000 0.925 95 L HN 0.057 nan 8.230 nan 0.000 0.446 96 K N -0.480 119.950 120.400 0.050 0.000 2.097 96 K HA -0.178 4.144 4.320 0.002 0.000 0.206 96 K C 2.070 178.685 176.600 0.024 0.000 1.049 96 K CA 1.205 57.511 56.287 0.031 0.000 0.933 96 K CB 0.074 32.587 32.500 0.023 0.000 0.717 96 K HN 0.342 nan 8.250 nan 0.000 0.442 97 K N 0.192 120.603 120.400 0.017 0.000 2.001 97 K HA -0.081 4.241 4.320 0.002 0.000 0.208 97 K C 2.143 178.739 176.600 -0.007 0.000 1.048 97 K CA 1.710 57.999 56.287 0.004 0.000 0.932 97 K CB -0.096 32.403 32.500 -0.002 0.000 0.715 97 K HN 0.207 nan 8.250 nan 0.000 0.437 98 S N -0.190 115.502 115.700 -0.013 0.000 2.481 98 S HA -0.087 4.384 4.470 0.002 0.000 0.231 98 S C 1.921 176.486 174.600 -0.059 0.000 0.996 98 S CA 1.423 59.591 58.200 -0.054 0.000 0.942 98 S CB -0.057 63.112 63.200 -0.053 0.000 0.768 98 S HN 0.166 nan 8.310 nan 0.000 0.520 99 T N 1.555 116.143 114.554 0.058 0.000 3.051 99 T HA 0.135 4.486 4.350 0.002 0.000 0.255 99 T C -0.001 174.848 174.700 0.248 0.000 1.085 99 T CA 0.170 62.425 62.100 0.258 0.000 1.109 99 T CB -0.605 68.365 68.868 0.169 0.000 0.921 99 T HN 0.493 nan 8.240 nan 0.000 0.488 100 N N 0.895 119.654 118.700 0.097 0.000 2.708 100 N HA -0.196 4.546 4.740 0.002 0.000 0.255 100 N C 0.962 176.508 175.510 0.060 0.000 1.046 100 N CA 0.885 53.977 53.050 0.070 0.000 0.715 100 N CB -1.605 36.927 38.487 0.074 0.000 0.895 100 N HN 0.681 nan 8.380 nan 0.000 0.545 101 G N -0.385 108.434 108.800 0.032 0.000 2.451 101 G HA2 -0.396 3.565 3.960 0.002 0.000 0.253 101 G HA3 -0.396 3.565 3.960 0.002 0.000 0.253 101 G C 0.146 175.028 174.900 -0.031 0.000 1.033 101 G CA 1.107 46.207 45.100 0.001 0.000 0.633 101 G HN 0.515 nan 8.290 nan 0.000 0.537 102 K N 0.536 120.923 120.400 -0.023 0.000 2.231 102 K HA 0.481 4.803 4.320 0.002 0.000 0.275 102 K C 0.884 177.357 176.600 -0.212 0.000 1.105 102 K CA -0.603 55.628 56.287 -0.093 0.000 0.931 102 K CB 1.327 33.784 32.500 -0.072 0.000 1.296 102 K HN 0.152 nan 8.250 nan 0.000 0.446 103 L N 2.581 123.605 121.223 -0.331 0.000 2.249 103 L HA 0.161 4.503 4.340 0.002 0.000 0.207 103 L C -0.172 176.284 176.870 -0.690 0.000 1.090 103 L CA 1.133 55.599 54.840 -0.624 0.000 0.802 103 L CB 0.195 41.703 42.059 -0.919 0.000 0.947 103 L HN 0.473 nan 8.230 nan 0.000 0.453 104 W N -0.853 120.439 121.300 -0.013 0.000 2.671 104 W HA 0.516 5.178 4.660 0.003 0.000 0.360 104 W C 0.574 177.079 176.519 -0.023 0.000 1.128 104 W CA -0.779 56.583 57.345 0.028 0.000 1.184 104 W CB 0.296 29.753 29.460 -0.005 0.000 1.415 104 W HN -0.182 nan 8.180 nan 0.000 0.604 105 T N -0.940 113.818 114.554 0.341 0.000 2.788 105 T HA 0.244 4.596 4.350 0.002 0.000 0.287 105 T C 0.494 175.283 174.700 0.148 0.000 1.007 105 T CA -0.568 61.640 62.100 0.180 0.000 1.005 105 T CB 0.795 69.776 68.868 0.188 0.000 1.012 105 T HN 0.394 nan 8.240 nan 0.000 0.530 106 R N 0.203 120.762 120.500 0.098 0.000 2.356 106 R HA 0.315 4.656 4.340 0.002 0.000 0.234 106 R C 0.682 177.051 176.300 0.114 0.000 0.929 106 R CA -0.283 55.865 56.100 0.080 0.000 1.084 106 R CB -0.426 29.905 30.300 0.052 0.000 1.105 106 R HN 0.731 nan 8.270 nan 0.000 0.515 107 S N -0.523 115.263 115.700 0.143 0.000 2.671 107 S HA 0.782 5.254 4.470 0.002 0.000 0.299 107 S C -0.853 173.909 174.600 0.270 0.000 1.116 107 S CA -0.920 57.368 58.200 0.147 0.000 0.912 107 S CB 1.536 64.776 63.200 0.066 0.000 1.130 107 S HN 0.303 nan 8.310 nan 0.000 0.501 108 Y N -1.423 118.962 120.300 0.141 0.000 2.662 108 Y HA 0.743 5.295 4.550 0.003 0.000 0.334 108 Y C -1.896 174.178 175.900 0.291 0.000 1.185 108 Y CA -1.824 56.421 58.100 0.242 0.000 1.074 108 Y CB 0.541 39.103 38.460 0.171 0.000 1.330 108 Y HN 0.817 nan 8.280 nan 0.000 0.458 109 F N 3.226 123.329 119.950 0.256 0.000 2.495 109 F HA 0.798 5.326 4.527 0.002 0.000 0.327 109 F C -1.779 174.208 175.800 0.312 0.000 1.103 109 F CA -1.224 56.851 58.000 0.125 0.000 0.949 109 F CB 1.818 40.844 39.000 0.044 0.000 1.142 109 F HN 0.667 nan 8.300 nan 0.000 0.457 110 V N 5.514 125.062 119.914 -0.610 0.000 2.577 110 V HA 0.667 4.788 4.120 0.002 0.000 0.303 110 V C -1.504 174.115 176.094 -0.792 0.000 1.042 110 V CA -0.114 61.868 62.300 -0.530 0.000 0.872 110 V CB 1.744 33.511 31.823 -0.093 0.000 0.998 110 V HN 0.948 nan 8.190 nan 0.000 0.423 111 S N 4.377 119.761 115.700 -0.528 0.000 2.502 111 S HA 0.711 5.182 4.470 0.002 0.000 0.304 111 S C -0.129 174.505 174.600 0.057 0.000 1.097 111 S CA -0.075 57.993 58.200 -0.221 0.000 1.045 111 S CB 1.511 64.647 63.200 -0.107 0.000 1.019 111 S HN 1.191 nan 8.310 nan 0.000 0.481 112 T N 1.993 116.587 114.554 0.068 0.000 2.907 112 T HA 0.560 4.911 4.350 0.002 0.000 0.298 112 T C 0.135 174.901 174.700 0.110 0.000 1.017 112 T CA -0.598 61.551 62.100 0.082 0.000 1.118 112 T CB 1.268 70.174 68.868 0.062 0.000 0.948 112 T HN 0.426 nan 8.240 nan 0.000 0.531 113 S N 0.806 116.578 115.700 0.119 0.000 2.526 113 S HA 0.860 5.331 4.470 0.002 0.000 0.293 113 S C -0.069 174.588 174.600 0.095 0.000 1.092 113 S CA 0.303 58.609 58.200 0.177 0.000 0.980 113 S CB 0.926 64.366 63.200 0.400 0.000 1.048 113 S HN 1.586 nan 8.310 nan 0.000 0.483 114 G N 2.659 111.509 108.800 0.084 0.000 2.362 114 G HA2 0.279 4.240 3.960 0.002 0.000 0.288 114 G HA3 0.279 4.240 3.960 0.002 0.000 0.288 114 G C -1.997 172.931 174.900 0.046 0.000 1.305 114 G CA -0.728 44.401 45.100 0.048 0.000 0.910 114 G HN 0.843 nan 8.290 nan 0.000 0.518 115 N N -0.810 117.916 118.700 0.043 0.000 2.839 115 N HA 0.425 5.166 4.740 0.002 0.000 0.258 115 N C -1.368 174.178 175.510 0.059 0.000 1.150 115 N CA -0.264 52.813 53.050 0.045 0.000 0.957 115 N CB 1.767 40.279 38.487 0.040 0.000 1.560 115 N HN 0.737 nan 8.380 nan 0.000 0.588 116 V N 2.391 122.342 119.914 0.060 0.000 2.370 116 V HA 0.482 4.604 4.120 0.002 0.000 0.279 116 V C 0.366 176.490 176.094 0.050 0.000 1.029 116 V CA -0.653 61.692 62.300 0.075 0.000 0.870 116 V CB 1.249 33.114 31.823 0.070 0.000 0.984 116 V HN 0.665 nan 8.190 nan 0.000 0.451 117 S N 3.163 118.894 115.700 0.051 0.000 2.565 117 S HA 0.138 4.609 4.470 0.002 0.000 0.276 117 S C 1.421 176.035 174.600 0.024 0.000 1.326 117 S CA -0.522 57.699 58.200 0.035 0.000 1.045 117 S CB 1.336 64.559 63.200 0.037 0.000 0.918 117 S HN 0.782 nan 8.310 nan 0.000 0.505 118 S N 2.107 117.819 115.700 0.020 0.000 2.407 118 S HA -0.232 4.240 4.470 0.002 0.000 0.235 118 S C 1.810 176.419 174.600 0.015 0.000 1.036 118 S CA 1.934 60.144 58.200 0.016 0.000 1.013 118 S CB -0.353 62.855 63.200 0.014 0.000 0.820 118 S HN 0.926 nan 8.310 nan 0.000 0.476 119 E N 0.202 120.411 120.200 0.015 0.000 2.276 119 E HA 0.035 4.387 4.350 0.002 0.000 0.193 119 E C 1.949 178.554 176.600 0.010 0.000 0.983 119 E CA 1.004 57.412 56.400 0.013 0.000 0.861 119 E CB -0.590 29.117 29.700 0.013 0.000 0.817 119 E HN 0.319 nan 8.360 nan 0.000 0.485 120 T N 0.518 115.077 114.554 0.008 0.000 2.857 120 T HA -0.010 4.342 4.350 0.002 0.000 0.266 120 T C 1.835 176.518 174.700 -0.029 0.000 1.048 120 T CA 0.899 62.990 62.100 -0.015 0.000 1.139 120 T CB -0.336 68.523 68.868 -0.014 0.000 0.874 120 T HN 0.184 nan 8.240 nan 0.000 0.455 121 I N 0.611 121.172 120.570 -0.016 0.000 2.151 121 I HA -0.236 3.936 4.170 0.002 0.000 0.243 121 I C 2.711 178.861 176.117 0.056 0.000 1.080 121 I CA 1.706 63.006 61.300 -0.001 0.000 1.339 121 I CB -0.262 37.739 38.000 0.002 0.000 1.039 121 I HN 0.276 nan 8.210 nan 0.000 0.409 122 K N 0.429 120.850 120.400 0.035 0.000 2.026 122 K HA -0.161 4.161 4.320 0.002 0.000 0.208 122 K C 2.175 178.793 176.600 0.030 0.000 1.048 122 K CA 1.026 57.332 56.287 0.033 0.000 0.929 122 K CB -0.114 32.396 32.500 0.017 0.000 0.713 122 K HN 0.094 nan 8.250 nan 0.000 0.439 123 K N 0.298 120.710 120.400 0.021 0.000 2.173 123 K HA -0.226 4.096 4.320 0.002 0.000 0.207 123 K C 2.093 178.705 176.600 0.018 0.000 1.046 123 K CA 1.534 57.826 56.287 0.008 0.000 0.929 123 K CB -0.338 32.160 32.500 -0.004 0.000 0.720 123 K HN 0.286 nan 8.250 nan 0.000 0.453 124 Y N 1.822 122.068 120.300 -0.089 0.000 2.153 124 Y HA -0.195 4.357 4.550 0.002 0.000 0.289 124 Y C 2.028 177.891 175.900 -0.062 0.000 1.127 124 Y CA 1.186 59.229 58.100 -0.095 0.000 1.131 124 Y CB -0.200 38.187 38.460 -0.121 0.000 0.995 124 Y HN -0.135 nan 8.280 nan 0.000 0.505 125 I N 1.719 122.246 120.570 -0.072 0.000 2.091 125 I HA -0.390 3.781 4.170 0.002 0.000 0.240 125 I C 2.363 178.362 176.117 -0.196 0.000 1.046 125 I CA 2.525 63.735 61.300 -0.150 0.000 1.306 125 I CB -1.900 36.088 38.000 -0.020 0.000 1.018 125 I HN 0.524 nan 8.210 nan 0.000 0.404 126 E N 1.397 121.526 120.200 -0.119 0.000 2.204 126 E HA -0.234 4.117 4.350 0.002 0.000 0.195 126 E C 1.773 178.299 176.600 -0.124 0.000 0.990 126 E CA 1.333 57.673 56.400 -0.099 0.000 0.821 126 E CB -0.461 29.204 29.700 -0.059 0.000 0.750 126 E HN 0.609 nan 8.360 nan 0.000 0.477 127 E N 0.478 120.577 120.200 -0.169 0.000 2.274 127 E HA -0.054 4.297 4.350 0.002 0.000 0.194 127 E C 0.737 177.222 176.600 -0.191 0.000 0.996 127 E CA 0.617 56.920 56.400 -0.162 0.000 0.840 127 E CB 0.234 29.837 29.700 -0.162 0.000 0.772 127 E HN 0.336 nan 8.360 nan 0.000 0.491 128 Q N 0.000 119.638 119.800 -0.270 0.000 2.315 128 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 128 Q CA 0.000 55.656 55.803 -0.245 0.000 1.022 128 Q CB 0.000 28.506 28.738 -0.387 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481