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 3f1h_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.279 176.300 -0.035 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 V N 0.236 120.129 119.914 -0.035 0.000 1.878 3 V HA -0.422 3.698 4.120 0.000 0.000 0.079 3 V C 2.041 178.106 176.094 -0.048 0.000 0.474 3 V CA 2.356 64.635 62.300 -0.035 0.000 1.423 3 V CB -1.546 30.261 31.823 -0.028 0.000 1.673 3 V HN 0.902 nan 8.190 nan 0.000 0.860 4 K N 1.830 122.194 120.400 -0.061 0.000 2.281 4 K HA -0.106 4.214 4.320 0.000 0.000 0.203 4 K C 1.097 177.618 176.600 -0.133 0.000 1.046 4 K CA 1.790 58.035 56.287 -0.069 0.000 0.938 4 K CB -0.507 31.957 32.500 -0.059 0.000 0.737 4 K HN 0.840 nan 8.250 nan 0.000 0.458 5 M N 0.983 120.477 119.600 -0.177 0.000 2.219 5 M HA 0.138 4.618 4.480 0.000 0.000 0.307 5 M C 0.037 176.254 176.300 -0.138 0.000 1.116 5 M CA 0.377 55.489 55.300 -0.314 0.000 1.181 5 M CB -0.217 32.298 32.600 -0.142 0.000 1.410 5 M HN 0.308 nan 8.290 nan 0.000 0.454 6 H N -0.889 118.243 119.070 0.104 0.000 3.997 6 H HA 0.626 5.182 4.556 0.000 0.000 0.371 6 H C -0.342 175.014 175.328 0.047 0.000 1.530 6 H CA -0.802 55.323 56.048 0.128 0.000 1.082 6 H CB -0.703 29.169 29.762 0.183 0.000 1.466 6 H HN 0.453 nan 8.280 nan 0.000 0.793 7 V N 0.953 120.984 119.914 0.195 0.000 3.930 7 V HA 0.075 4.195 4.120 0.000 0.000 0.279 7 V C 0.434 176.537 176.094 0.014 0.000 1.009 7 V CA -0.210 62.113 62.300 0.038 0.000 1.018 7 V CB -0.540 31.252 31.823 -0.052 0.000 1.220 7 V HN 0.977 nan 8.190 nan 0.000 0.448 8 K N 1.014 121.395 120.400 -0.032 0.000 2.570 8 K HA -0.119 4.201 4.320 0.000 0.000 0.274 8 K C -0.082 176.516 176.600 -0.003 0.000 0.967 8 K CA 0.729 57.005 56.287 -0.017 0.000 0.963 8 K CB -0.425 32.051 32.500 -0.039 0.000 0.883 8 K HN 0.775 nan 8.250 nan 0.000 0.519 9 K N -0.001 120.407 120.400 0.012 0.000 2.617 9 K HA 0.434 4.754 4.320 0.000 0.000 0.298 9 K C 0.586 177.181 176.600 -0.008 0.000 0.984 9 K CA -0.642 55.656 56.287 0.018 0.000 1.299 9 K CB -0.209 32.306 32.500 0.025 0.000 1.608 9 K HN 0.579 nan 8.250 nan 0.000 0.730 10 G N 1.853 110.650 108.800 -0.004 0.000 2.508 10 G HA2 0.239 4.199 3.960 0.000 0.000 0.301 10 G HA3 0.239 4.199 3.960 0.000 0.000 0.301 10 G C -0.619 174.274 174.900 -0.013 0.000 0.965 10 G CA -0.042 45.050 45.100 -0.013 0.000 1.339 10 G HN 0.681 nan 8.290 nan 0.000 0.455 11 D N 0.154 120.543 120.400 -0.019 0.000 3.010 11 D HA 0.075 4.715 4.640 0.000 0.000 0.353 11 D C -0.582 175.705 176.300 -0.020 0.000 1.415 11 D CA -0.533 53.458 54.000 -0.016 0.000 0.864 11 D CB 0.075 40.869 40.800 -0.010 0.000 1.445 11 D HN 0.115 nan 8.370 nan 0.000 0.516 12 T N 0.220 114.765 114.554 -0.015 0.000 2.901 12 T HA 0.530 4.880 4.350 0.000 0.000 0.301 12 T C -0.042 174.647 174.700 -0.019 0.000 1.012 12 T CA -0.179 61.912 62.100 -0.016 0.000 1.135 12 T CB 0.905 69.767 68.868 -0.009 0.000 0.936 12 T HN 0.362 nan 8.240 nan 0.000 0.539 13 V N 3.124 123.025 119.914 -0.021 0.000 3.048 13 V HA 0.484 4.604 4.120 0.000 0.000 0.303 13 V C -0.874 175.209 176.094 -0.018 0.000 1.214 13 V CA -1.042 61.243 62.300 -0.025 0.000 0.984 13 V CB 2.485 34.283 31.823 -0.041 0.000 1.054 13 V HN 0.838 nan 8.190 nan 0.000 0.430 14 L N 4.411 125.626 121.223 -0.013 0.000 2.322 14 L HA 0.758 5.098 4.340 0.000 0.000 0.279 14 L C -0.807 176.062 176.870 -0.002 0.000 1.036 14 L CA -0.388 54.450 54.840 -0.003 0.000 0.807 14 L CB 1.851 43.911 42.059 0.001 0.000 1.226 14 L HN 0.469 nan 8.230 nan 0.000 0.433 15 V N 5.635 125.556 119.914 0.012 0.000 2.353 15 V HA 0.320 4.440 4.120 0.000 0.000 0.264 15 V C 0.975 177.088 176.094 0.031 0.000 1.049 15 V CA 0.175 62.488 62.300 0.023 0.000 0.896 15 V CB 0.828 32.679 31.823 0.047 0.000 1.025 15 V HN 0.932 nan 8.190 nan 0.000 0.475 16 A N 3.841 126.673 122.820 0.020 0.000 2.462 16 A HA 0.327 4.647 4.320 0.000 0.000 0.261 16 A C 1.488 179.084 177.584 0.021 0.000 1.323 16 A CA 0.413 52.461 52.037 0.018 0.000 0.913 16 A CB -0.196 18.809 19.000 0.008 0.000 1.028 16 A HN 0.833 nan 8.150 nan 0.000 0.511 17 S N -0.620 115.104 115.700 0.039 0.000 2.229 17 S HA 0.473 4.943 4.470 0.000 0.000 0.221 17 S C 1.354 175.979 174.600 0.042 0.000 1.316 17 S CA 0.414 58.642 58.200 0.045 0.000 1.002 17 S CB -0.433 62.818 63.200 0.085 0.000 0.854 17 S HN 0.535 nan 8.310 nan 0.000 0.451 18 G N 0.159 108.994 108.800 0.059 0.000 2.593 18 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 18 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 18 G C 0.712 175.614 174.900 0.004 0.000 1.934 18 G CA -0.403 44.715 45.100 0.030 0.000 0.861 18 G HN 0.630 nan 8.290 nan 0.000 0.629 19 K N 0.095 120.480 120.400 -0.024 0.000 2.643 19 K HA 0.046 4.366 4.320 0.000 0.000 0.193 19 K C -0.273 175.964 176.600 -0.604 0.000 1.027 19 K CA 0.517 56.639 56.287 -0.276 0.000 1.033 19 K CB -0.161 32.138 32.500 -0.335 0.000 0.827 19 K HN 0.512 nan 8.250 nan 0.000 0.500 20 Y N 0.236 120.535 120.300 -0.003 0.000 2.830 20 Y HA 0.060 4.610 4.550 0.000 0.000 0.248 20 Y C -0.338 175.559 175.900 -0.005 0.000 1.119 20 Y CA -1.067 57.031 58.100 -0.003 0.000 1.164 20 Y CB 0.170 38.629 38.460 -0.003 0.000 1.237 20 Y HN -0.098 nan 8.280 nan 0.000 0.598 21 K N -0.177 120.269 120.400 0.077 0.000 2.440 21 K HA 0.402 4.722 4.320 0.000 0.000 0.270 21 K C 1.362 177.988 176.600 0.044 0.000 0.980 21 K CA 0.874 57.191 56.287 0.051 0.000 0.953 21 K CB 0.474 32.985 32.500 0.019 0.000 0.925 21 K HN 0.355 nan 8.250 nan 0.000 0.497 22 G N 0.901 109.722 108.800 0.035 0.000 2.377 22 G HA2 -0.299 3.661 3.960 0.000 0.000 0.250 22 G HA3 -0.299 3.661 3.960 0.000 0.000 0.250 22 G C 0.306 175.227 174.900 0.035 0.000 1.039 22 G CA 0.286 45.402 45.100 0.027 0.000 0.625 22 G HN 0.639 nan 8.290 nan 0.000 0.526 23 R N 0.119 120.654 120.500 0.059 0.000 2.873 23 R HA 0.453 4.793 4.340 0.000 0.000 0.267 23 R C 0.291 176.613 176.300 0.037 0.000 1.009 23 R CA 0.571 56.710 56.100 0.065 0.000 1.152 23 R CB 0.447 30.821 30.300 0.123 0.000 1.047 23 R HN 0.454 nan 8.270 nan 0.000 0.470 24 V N -0.632 119.297 119.914 0.026 0.000 3.049 24 V HA 0.816 4.936 4.120 0.000 0.000 0.309 24 V C 0.317 176.411 176.094 -0.001 0.000 1.148 24 V CA -0.470 61.835 62.300 0.009 0.000 0.990 24 V CB 2.412 34.239 31.823 0.008 0.000 1.039 24 V HN 0.991 nan 8.190 nan 0.000 0.430 25 G N 1.619 110.412 108.800 -0.011 0.000 2.356 25 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 25 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 25 G C -1.962 172.924 174.900 -0.023 0.000 1.423 25 G CA -0.782 44.308 45.100 -0.018 0.000 0.806 25 G HN 0.708 nan 8.290 nan 0.000 0.527 26 K N -0.300 120.085 120.400 -0.024 0.000 2.118 26 K HA 0.616 4.936 4.320 0.000 0.000 0.267 26 K C 0.340 176.919 176.600 -0.035 0.000 0.991 26 K CA -0.666 55.606 56.287 -0.026 0.000 0.916 26 K CB 1.684 34.172 32.500 -0.020 0.000 1.041 26 K HN 0.886 nan 8.250 nan 0.000 0.455 27 V N 2.984 122.875 119.914 -0.039 0.000 2.432 27 V HA 0.225 4.345 4.120 0.000 0.000 0.271 27 V C 0.492 176.563 176.094 -0.039 0.000 1.046 27 V CA -0.123 62.148 62.300 -0.048 0.000 0.945 27 V CB 0.836 32.623 31.823 -0.060 0.000 0.992 27 V HN 0.964 nan 8.190 nan 0.000 0.471 28 K N 2.614 122.990 120.400 -0.040 0.000 2.367 28 K HA 0.435 4.755 4.320 0.000 0.000 0.194 28 K C 0.167 176.749 176.600 -0.030 0.000 1.027 28 K CA -0.018 56.250 56.287 -0.031 0.000 1.075 28 K CB 0.521 33.003 32.500 -0.030 0.000 0.845 28 K HN 0.645 nan 8.250 nan 0.000 0.529 29 E N 0.281 120.459 120.200 -0.037 0.000 2.388 29 E HA 0.325 4.675 4.350 0.000 0.000 0.280 29 E C -2.128 174.449 176.600 -0.039 0.000 1.019 29 E CA -0.730 55.651 56.400 -0.031 0.000 0.806 29 E CB 2.419 32.102 29.700 -0.029 0.000 1.246 29 E HN -0.034 nan 8.360 nan 0.000 0.443 30 V N 3.864 123.765 119.914 -0.022 0.000 2.482 30 V HA 0.414 4.534 4.120 0.000 0.000 0.295 30 V C -0.585 175.518 176.094 0.015 0.000 1.026 30 V CA -0.589 61.701 62.300 -0.017 0.000 0.856 30 V CB 1.442 33.277 31.823 0.020 0.000 1.001 30 V HN 0.593 nan 8.190 nan 0.000 0.424 31 L N 7.925 129.151 121.223 0.005 0.000 2.353 31 L HA 0.349 4.689 4.340 0.000 0.000 0.269 31 L C -1.165 175.741 176.870 0.060 0.000 1.085 31 L CA -1.381 53.471 54.840 0.019 0.000 0.938 31 L CB 1.530 43.587 42.059 -0.003 0.000 1.312 31 L HN 0.438 nan 8.230 nan 0.000 0.429 32 P HA -0.172 nan 4.420 nan 0.000 0.218 32 P C 1.066 178.416 177.300 0.083 0.000 1.149 32 P CA 1.109 64.269 63.100 0.101 0.000 0.817 32 P CB 0.299 31.994 31.700 -0.010 0.000 0.785 33 K N 0.041 120.466 120.400 0.041 0.000 2.442 33 K HA -0.099 4.221 4.320 0.000 0.000 0.199 33 K C 1.395 178.019 176.600 0.039 0.000 1.044 33 K CA 1.037 57.341 56.287 0.028 0.000 0.941 33 K CB -0.036 32.471 32.500 0.012 0.000 0.759 33 K HN 0.285 nan 8.250 nan 0.000 0.472 34 K N -1.432 119.002 120.400 0.057 0.000 2.517 34 K HA 0.038 4.358 4.320 0.000 0.000 0.210 34 K C -0.650 176.004 176.600 0.090 0.000 1.166 34 K CA -0.254 56.062 56.287 0.050 0.000 1.030 34 K CB 0.551 33.061 32.500 0.016 0.000 0.974 34 K HN 0.020 nan 8.250 nan 0.000 0.585 35 Y N 1.062 121.340 120.300 -0.036 0.000 3.168 35 Y HA -0.391 4.159 4.550 -0.000 0.000 0.207 35 Y C -0.665 175.125 175.900 -0.184 0.000 1.280 35 Y CA 0.166 58.240 58.100 -0.044 0.000 1.235 35 Y CB -0.902 37.501 38.460 -0.095 0.000 1.370 35 Y HN 0.267 nan 8.280 nan 0.000 0.537 36 A N 0.316 123.018 122.820 -0.197 0.000 2.594 36 A HA 0.893 5.213 4.320 0.000 0.000 0.291 36 A C -0.802 176.676 177.584 -0.175 0.000 1.105 36 A CA -0.215 51.684 52.037 -0.231 0.000 0.694 36 A CB 1.673 20.593 19.000 -0.132 0.000 1.291 36 A HN 1.208 nan 8.150 nan 0.000 0.410 37 V N -0.956 118.858 119.914 -0.166 0.000 2.925 37 V HA 0.852 4.972 4.120 0.000 0.000 0.311 37 V C -0.675 175.359 176.094 -0.100 0.000 1.104 37 V CA -0.815 61.404 62.300 -0.135 0.000 0.954 37 V CB 1.557 33.273 31.823 -0.178 0.000 1.022 37 V HN 1.140 nan 8.190 nan 0.000 0.427 38 I N 2.275 122.795 120.570 -0.082 0.000 2.359 38 I HA 0.786 4.956 4.170 0.000 0.000 0.294 38 I C 0.239 176.308 176.117 -0.080 0.000 0.987 38 I CA -0.631 60.622 61.300 -0.080 0.000 1.225 38 I CB 1.463 39.423 38.000 -0.066 0.000 1.366 38 I HN 0.485 nan 8.210 nan 0.000 0.466 39 V N 3.683 123.541 119.914 -0.093 0.000 3.608 39 V HA 0.338 4.458 4.120 0.000 0.000 0.203 39 V C 0.892 176.938 176.094 -0.081 0.000 1.154 39 V CA 0.259 62.508 62.300 -0.084 0.000 1.386 39 V CB -0.247 31.521 31.823 -0.091 0.000 1.486 39 V HN 0.907 nan 8.190 nan 0.000 0.491 40 E N -0.745 119.392 120.200 -0.103 0.000 2.513 40 E HA 0.160 4.510 4.350 0.000 0.000 0.159 40 E C 0.927 177.443 176.600 -0.140 0.000 0.884 40 E CA 0.764 57.110 56.400 -0.090 0.000 1.351 40 E CB 0.353 30.023 29.700 -0.051 0.000 1.203 40 E HN 0.523 nan 8.360 nan 0.000 0.584 41 G N 1.227 109.877 108.800 -0.251 0.000 2.618 41 G HA2 0.098 4.058 3.960 0.000 0.000 0.222 41 G HA3 0.098 4.058 3.960 0.000 0.000 0.222 41 G C 0.597 174.902 174.900 -0.991 0.000 1.520 41 G CA 0.131 44.915 45.100 -0.528 0.000 0.930 41 G HN 0.011 nan 8.290 nan 0.000 0.547 42 V N 2.096 121.400 119.914 -1.018 0.000 2.557 42 V HA 0.183 4.303 4.120 0.000 0.000 0.301 42 V C -0.452 175.473 176.094 -0.282 0.000 1.026 42 V CA 0.285 62.141 62.300 -0.740 0.000 1.137 42 V CB 0.595 32.240 31.823 -0.296 0.000 0.917 42 V HN 0.384 nan 8.190 nan 0.000 0.484 43 N N 4.305 122.960 118.700 -0.076 0.000 2.500 43 N HA 0.549 5.289 4.740 0.000 0.000 0.291 43 N C -1.221 174.327 175.510 0.064 0.000 1.092 43 N CA -0.485 52.567 53.050 0.004 0.000 0.890 43 N CB 1.425 39.930 38.487 0.029 0.000 1.466 43 N HN 0.415 nan 8.380 nan 0.000 0.507 44 I N 1.191 121.786 120.570 0.041 0.000 2.693 44 I HA 0.457 4.627 4.170 0.000 0.000 0.303 44 I C 0.169 176.315 176.117 0.047 0.000 1.025 44 I CA -1.077 60.254 61.300 0.052 0.000 1.086 44 I CB 1.708 39.732 38.000 0.040 0.000 1.268 44 I HN 0.046 nan 8.210 nan 0.000 0.440 45 V N 4.225 124.177 119.914 0.064 0.000 2.405 45 V HA 0.133 4.253 4.120 0.000 0.000 0.264 45 V C 0.714 176.812 176.094 0.008 0.000 1.048 45 V CA -0.544 61.808 62.300 0.088 0.000 0.966 45 V CB 0.361 32.278 31.823 0.158 0.000 1.015 45 V HN 0.628 nan 8.190 nan 0.000 0.477 46 K N 4.995 125.362 120.400 -0.055 0.000 2.184 46 K HA 0.239 4.559 4.320 0.000 0.000 0.259 46 K C 1.100 177.427 176.600 -0.455 0.000 1.119 46 K CA -0.360 55.825 56.287 -0.169 0.000 0.991 46 K CB 0.163 32.588 32.500 -0.125 0.000 1.522 46 K HN 0.565 nan 8.250 nan 0.000 0.405 47 K N 1.440 121.477 120.400 -0.604 0.000 2.366 47 K HA -0.151 4.169 4.320 0.000 0.000 0.202 47 K C 0.699 176.680 176.600 -1.033 0.000 1.045 47 K CA 0.692 56.142 56.287 -1.394 0.000 0.934 47 K CB -0.293 31.894 32.500 -0.522 0.000 0.746 47 K HN 0.605 nan 8.250 nan 0.000 0.470 48 A N 1.284 123.803 122.820 -0.501 0.000 2.622 48 A HA -0.057 4.263 4.320 0.000 0.000 0.235 48 A C 1.570 179.008 177.584 -0.244 0.000 1.013 48 A CA 0.045 51.913 52.037 -0.282 0.000 0.765 48 A CB 0.087 18.981 19.000 -0.176 0.000 0.921 48 A HN 0.021 nan 8.150 nan 0.000 0.506 49 V N 2.674 122.514 119.914 -0.124 0.000 2.231 49 V HA -0.074 4.046 4.120 0.000 0.000 0.239 49 V C 1.218 177.294 176.094 -0.030 0.000 1.035 49 V CA 2.389 64.664 62.300 -0.041 0.000 0.989 49 V CB -0.950 30.869 31.823 -0.008 0.000 0.636 49 V HN 1.158 nan 8.190 nan 0.000 0.457 50 R N -1.465 119.020 120.500 -0.025 0.000 2.584 50 R HA 0.495 4.835 4.340 0.000 0.000 0.276 50 R C -0.126 176.160 176.300 -0.024 0.000 1.046 50 R CA 0.183 56.275 56.100 -0.014 0.000 0.906 50 R CB 1.330 31.642 30.300 0.019 0.000 1.215 50 R HN -0.031 nan 8.270 nan 0.000 0.449 51 V N 2.280 122.174 119.914 -0.033 0.000 2.244 51 V HA 0.043 4.163 4.120 0.000 0.000 0.244 51 V C 0.250 176.331 176.094 -0.022 0.000 1.042 51 V CA 2.185 64.464 62.300 -0.035 0.000 1.006 51 V CB -0.070 31.725 31.823 -0.046 0.000 0.641 51 V HN 0.864 nan 8.190 nan 0.000 0.446 52 S N -0.633 115.056 115.700 -0.019 0.000 2.475 52 S HA 0.523 4.993 4.470 0.000 0.000 0.298 52 S C -1.772 172.845 174.600 0.027 0.000 1.119 52 S CA -1.273 56.926 58.200 -0.002 0.000 1.085 52 S CB 1.136 64.330 63.200 -0.011 0.000 1.028 52 S HN 0.254 nan 8.310 nan 0.000 0.489 53 P HA -0.140 nan 4.420 nan 0.000 0.218 53 P C 0.324 177.670 177.300 0.076 0.000 1.146 53 P CA 1.112 64.238 63.100 0.043 0.000 0.820 53 P CB 0.143 31.861 31.700 0.030 0.000 0.778 54 K N -0.180 120.285 120.400 0.109 0.000 2.326 54 K HA 0.043 4.363 4.320 0.000 0.000 0.275 54 K C -0.755 176.066 176.600 0.368 0.000 1.018 54 K CA -0.233 56.172 56.287 0.197 0.000 0.962 54 K CB -0.123 32.520 32.500 0.239 0.000 0.953 54 K HN -0.062 nan 8.250 nan 0.000 0.475 55 Y N 0.136 120.437 120.300 0.002 0.000 2.594 55 Y HA -0.189 4.361 4.550 -0.000 0.000 0.026 55 Y C -2.047 173.857 175.900 0.005 0.000 1.795 55 Y CA -0.366 57.736 58.100 0.004 0.000 1.356 55 Y CB -1.081 37.381 38.460 0.004 0.000 2.007 55 Y HN 0.687 nan 8.280 nan 0.000 0.267 56 P HA -0.117 nan 4.420 nan 0.000 0.210 56 P C 0.125 177.477 177.300 0.086 0.000 1.191 56 P CA 1.468 64.610 63.100 0.070 0.000 0.917 56 P CB 0.254 31.975 31.700 0.036 0.000 0.778 57 Q N -0.798 119.060 119.800 0.096 0.000 2.259 57 Q HA 0.463 4.803 4.340 0.000 0.000 0.246 57 Q C 0.860 176.920 176.000 0.100 0.000 0.920 57 Q CA 0.428 56.285 55.803 0.089 0.000 0.895 57 Q CB 1.118 29.904 28.738 0.080 0.000 1.220 57 Q HN 0.250 nan 8.270 nan 0.000 0.439 58 G N -0.219 108.622 108.800 0.067 0.000 3.873 58 G HA2 0.402 4.362 3.960 0.000 0.000 0.232 58 G HA3 0.402 4.362 3.960 0.000 0.000 0.232 58 G C 0.295 175.208 174.900 0.023 0.000 1.097 58 G CA 0.291 45.411 45.100 0.034 0.000 0.889 58 G HN 0.920 nan 8.290 nan 0.000 0.532 59 G N -0.614 108.219 108.800 0.055 0.000 2.788 59 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 59 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 59 G C -0.227 174.725 174.900 0.086 0.000 1.147 59 G CA -0.479 44.670 45.100 0.082 0.000 0.755 59 G HN 0.421 nan 8.290 nan 0.000 0.634 60 F N 1.907 121.860 119.950 0.005 0.000 2.693 60 F HA 0.333 4.860 4.527 0.000 0.000 0.303 60 F C 1.971 177.773 175.800 0.003 0.000 1.143 60 F CA -0.369 57.634 58.000 0.005 0.000 1.389 60 F CB -0.145 38.860 39.000 0.007 0.000 1.060 60 F HN 0.494 nan 8.300 nan 0.000 0.535 61 I N 1.500 122.136 120.570 0.111 0.000 3.163 61 I HA -0.254 3.916 4.170 0.000 0.000 0.332 61 I C 1.391 177.548 176.117 0.066 0.000 1.205 61 I CA 0.821 62.164 61.300 0.072 0.000 1.473 61 I CB 0.308 38.322 38.000 0.023 0.000 1.300 61 I HN 0.381 nan 8.210 nan 0.000 0.532 62 E N 6.271 126.513 120.200 0.071 0.000 2.489 62 E HA -0.001 4.349 4.350 0.000 0.000 0.193 62 E C 0.451 177.068 176.600 0.028 0.000 1.057 62 E CA -0.477 55.961 56.400 0.063 0.000 0.866 62 E CB 0.038 29.780 29.700 0.071 0.000 0.916 62 E HN 0.701 nan 8.360 nan 0.000 0.500 63 K N 1.978 122.385 120.400 0.013 0.000 2.570 63 K HA -0.156 4.164 4.320 0.000 0.000 0.274 63 K C -0.702 175.885 176.600 -0.021 0.000 0.967 63 K CA 0.595 56.877 56.287 -0.007 0.000 0.963 63 K CB 0.217 32.708 32.500 -0.014 0.000 0.883 63 K HN -0.113 nan 8.250 nan 0.000 0.519 64 E N 0.435 120.611 120.200 -0.039 0.000 2.344 64 E HA 0.237 4.587 4.350 0.000 0.000 0.270 64 E C -0.502 176.062 176.600 -0.061 0.000 1.021 64 E CA -0.059 56.300 56.400 -0.067 0.000 0.887 64 E CB 1.078 30.727 29.700 -0.085 0.000 0.997 64 E HN 0.620 nan 8.360 nan 0.000 0.429 65 A N 4.863 127.642 122.820 -0.067 0.000 2.328 65 A HA 0.401 4.721 4.320 0.000 0.000 0.284 65 A C -2.166 175.385 177.584 -0.054 0.000 1.160 65 A CA -1.757 50.253 52.037 -0.046 0.000 0.818 65 A CB 0.005 18.991 19.000 -0.024 0.000 1.087 65 A HN 0.410 nan 8.150 nan 0.000 0.504 66 P HA 0.023 nan 4.420 nan 0.000 0.257 66 P C -0.656 176.624 177.300 -0.034 0.000 1.162 66 P CA 0.374 63.449 63.100 -0.042 0.000 0.762 66 P CB 0.145 31.828 31.700 -0.029 0.000 0.753 67 L N 4.726 125.920 121.223 -0.049 0.000 2.289 67 L HA 0.292 4.632 4.340 0.000 0.000 0.285 67 L C 0.344 177.215 176.870 0.002 0.000 1.049 67 L CA -0.664 54.163 54.840 -0.022 0.000 0.804 67 L CB 0.283 42.309 42.059 -0.054 0.000 1.195 67 L HN 0.419 nan 8.230 nan 0.000 0.428 68 H N 4.059 123.105 119.070 -0.040 0.000 3.070 68 H HA 0.033 4.589 4.556 0.000 0.000 0.313 68 H C 0.816 176.083 175.328 -0.102 0.000 0.997 68 H CA 0.657 56.685 56.048 -0.033 0.000 1.438 68 H CB 1.210 30.985 29.762 0.021 0.000 1.455 68 H HN 0.830 nan 8.280 nan 0.000 0.575 69 A N 3.882 126.582 122.820 -0.200 0.000 2.186 69 A HA -0.133 4.187 4.320 0.000 0.000 0.219 69 A C 2.330 179.866 177.584 -0.080 0.000 1.159 69 A CA 1.481 53.311 52.037 -0.346 0.000 0.680 69 A CB -0.179 18.225 19.000 -0.994 0.000 0.787 69 A HN 0.628 nan 8.150 nan 0.000 0.467 70 S N -1.364 114.554 115.700 0.363 0.000 2.575 70 S HA 0.119 4.589 4.470 0.000 0.000 0.215 70 S C 1.203 175.840 174.600 0.062 0.000 0.966 70 S CA 0.136 58.460 58.200 0.205 0.000 0.911 70 S CB -0.169 63.178 63.200 0.244 0.000 0.780 70 S HN 0.574 nan 8.310 nan 0.000 0.514 71 K N 1.611 122.046 120.400 0.058 0.000 2.570 71 K HA 0.204 4.524 4.320 0.000 0.000 0.210 71 K C -0.694 175.907 176.600 0.002 0.000 1.048 71 K CA -0.108 56.187 56.287 0.013 0.000 1.167 71 K CB 0.873 33.381 32.500 0.013 0.000 0.892 71 K HN 0.292 nan 8.250 nan 0.000 0.480 72 V N -2.139 117.765 119.914 -0.016 0.000 2.668 72 V HA 0.528 4.648 4.120 0.000 0.000 0.304 72 V C -1.060 175.011 176.094 -0.038 0.000 1.071 72 V CA -1.197 61.082 62.300 -0.035 0.000 0.894 72 V CB 1.749 33.532 31.823 -0.066 0.000 1.008 72 V HN 0.095 nan 8.190 nan 0.000 0.425 73 R N 4.717 125.203 120.500 -0.024 0.000 2.599 73 R HA 0.639 4.979 4.340 0.000 0.000 0.295 73 R C -2.813 173.476 176.300 -0.019 0.000 0.963 73 R CA -1.922 54.166 56.100 -0.019 0.000 0.883 73 R CB 2.850 33.146 30.300 -0.006 0.000 1.171 73 R HN 0.567 nan 8.270 nan 0.000 0.450 74 P HA 0.119 nan 4.420 nan 0.000 0.271 74 P C -0.572 176.723 177.300 -0.007 0.000 1.244 74 P CA -0.052 63.039 63.100 -0.015 0.000 0.793 74 P CB 1.112 32.805 31.700 -0.011 0.000 0.984 75 I N -0.295 120.272 120.570 -0.005 0.000 2.787 75 I HA 0.376 4.546 4.170 0.000 0.000 0.294 75 I C -1.868 174.249 176.117 -0.000 0.000 1.365 75 I CA -0.553 60.746 61.300 -0.002 0.000 1.029 75 I CB 1.685 39.684 38.000 -0.002 0.000 1.313 75 I HN 0.473 nan 8.210 nan 0.000 0.431 76 C N 7.184 126.485 119.300 0.002 0.000 3.241 76 C HA 0.426 4.886 4.460 0.000 0.000 0.348 76 C C -2.316 172.676 174.990 0.004 0.000 1.180 76 C CA -0.282 58.738 59.018 0.003 0.000 1.273 76 C CB 1.824 29.566 27.740 0.004 0.000 1.620 76 C HN 0.791 nan 8.230 nan 0.000 0.510 77 P HA -0.146 nan 4.420 nan 0.000 0.015 77 P C 0.096 177.399 177.300 0.004 0.000 0.568 77 P CA 2.039 65.141 63.100 0.004 0.000 1.033 77 P CB -0.510 31.193 31.700 0.005 0.000 1.903 78 A N -1.998 120.824 122.820 0.004 0.000 3.292 78 A HA 0.279 4.599 4.320 0.000 0.000 0.072 78 A C 0.316 177.902 177.584 0.003 0.000 1.384 78 A CA 0.350 52.389 52.037 0.004 0.000 1.852 78 A CB -0.347 18.655 19.000 0.004 0.000 1.813 78 A HN 0.197 nan 8.150 nan 0.000 0.792 79 C N 1.421 120.724 119.300 0.004 0.000 3.226 79 C HA 0.579 5.039 4.460 0.000 0.000 0.258 79 C C 0.849 175.841 174.990 0.003 0.000 1.688 79 C CA 0.867 59.887 59.018 0.003 0.000 1.774 79 C CB -0.967 26.775 27.740 0.004 0.000 3.167 79 C HN 2.591 nan 8.230 nan 0.000 0.509 80 G N 3.075 111.876 108.800 0.003 0.000 3.450 80 G HA2 -0.105 3.855 3.960 0.000 0.000 0.668 80 G HA3 -0.105 3.855 3.960 0.000 0.000 0.668 80 G C -0.873 174.029 174.900 0.004 0.000 0.941 80 G CA -0.300 44.801 45.100 0.002 0.000 0.766 80 G HN 0.636 nan 8.290 nan 0.000 0.451 81 K N 3.167 123.570 120.400 0.005 0.000 2.238 81 K HA 0.684 5.004 4.320 0.000 0.000 0.239 81 K C -2.136 174.469 176.600 0.008 0.000 0.987 81 K CA -1.985 54.306 56.287 0.007 0.000 0.857 81 K CB 1.589 34.093 32.500 0.007 0.000 1.154 81 K HN 0.324 nan 8.250 nan 0.000 0.439 82 P HA 0.010 nan 4.420 nan 0.000 0.269 82 P C -0.941 176.368 177.300 0.014 0.000 1.217 82 P CA -0.158 62.951 63.100 0.014 0.000 0.783 82 P CB 0.362 32.072 31.700 0.015 0.000 0.898 83 T N 2.276 116.841 114.554 0.018 0.000 2.733 83 T HA 0.367 4.717 4.350 0.000 0.000 0.294 83 T C 0.374 175.084 174.700 0.017 0.000 0.956 83 T CA -0.481 61.630 62.100 0.018 0.000 0.987 83 T CB 0.544 69.425 68.868 0.023 0.000 0.920 83 T HN 0.231 nan 8.240 nan 0.000 0.470 84 R N 1.342 121.850 120.500 0.014 0.000 2.549 84 R HA 0.722 5.062 4.340 0.000 0.000 0.259 84 R C -0.449 175.857 176.300 0.010 0.000 1.095 84 R CA -0.809 55.297 56.100 0.011 0.000 1.148 84 R CB 0.947 31.252 30.300 0.007 0.000 1.181 84 R HN 0.551 nan 8.270 nan 0.000 0.571 85 V N -0.770 119.148 119.914 0.006 0.000 2.462 85 V HA 0.509 4.629 4.120 0.000 0.000 0.288 85 V C -0.757 175.334 176.094 -0.005 0.000 1.020 85 V CA -0.905 61.397 62.300 0.003 0.000 0.857 85 V CB 1.321 33.147 31.823 0.005 0.000 1.013 85 V HN 0.658 nan 8.190 nan 0.000 0.431 86 R N 4.496 124.993 120.500 -0.005 0.000 2.294 86 R HA 0.539 4.879 4.340 0.000 0.000 0.319 86 R C -0.004 176.283 176.300 -0.022 0.000 0.984 86 R CA -0.649 55.441 56.100 -0.018 0.000 0.861 86 R CB 1.338 31.631 30.300 -0.013 0.000 1.104 86 R HN 0.905 nan 8.270 nan 0.000 0.451 87 K N 4.560 124.933 120.400 -0.045 0.000 2.249 87 K HA 0.195 4.515 4.320 0.000 0.000 0.280 87 K C -0.160 176.393 176.600 -0.079 0.000 1.033 87 K CA -0.874 55.384 56.287 -0.048 0.000 0.946 87 K CB 1.052 33.517 32.500 -0.058 0.000 1.005 87 K HN 0.320 nan 8.250 nan 0.000 0.469 88 K N 1.718 122.109 120.400 -0.014 0.000 3.018 88 K HA 0.074 4.394 4.320 0.000 0.000 0.341 88 K C 0.781 177.357 176.600 -0.039 0.000 1.018 88 K CA 0.117 56.442 56.287 0.063 0.000 1.146 88 K CB -0.291 32.310 32.500 0.170 0.000 1.160 88 K HN 0.550 nan 8.250 nan 0.000 0.471 89 F N 0.464 120.416 119.950 0.002 0.000 2.713 89 F HA 0.221 4.748 4.527 -0.000 0.000 0.294 89 F C 1.174 176.975 175.800 0.002 0.000 1.152 89 F CA -0.284 57.717 58.000 0.002 0.000 1.385 89 F CB -0.519 38.482 39.000 0.002 0.000 0.981 89 F HN 0.334 nan 8.300 nan 0.000 0.514 90 L N -5.063 116.237 121.223 0.129 0.000 1.362 90 L HA 0.389 4.729 4.340 0.000 0.000 0.100 90 L C 0.565 177.462 176.870 0.046 0.000 1.446 90 L CA -0.335 54.555 54.840 0.083 0.000 1.142 90 L CB 0.283 42.395 42.059 0.088 0.000 2.348 90 L HN -0.215 nan 8.230 nan 0.000 0.458 91 E N 0.987 121.216 120.200 0.047 0.000 3.158 91 E HA 0.477 4.827 4.350 0.000 0.000 0.260 91 E C -0.940 175.670 176.600 0.017 0.000 0.630 91 E CA -0.633 55.784 56.400 0.028 0.000 1.795 91 E CB 0.537 30.255 29.700 0.030 0.000 1.938 91 E HN 0.352 nan 8.360 nan 0.000 0.442 92 N N -0.825 117.885 118.700 0.017 0.000 2.710 92 N HA 0.374 5.114 4.740 0.000 0.000 0.257 92 N C -1.812 173.706 175.510 0.014 0.000 1.140 92 N CA -0.263 52.793 53.050 0.010 0.000 0.953 92 N CB 1.964 40.451 38.487 0.000 0.000 1.664 92 N HN 0.515 nan 8.380 nan 0.000 0.497 93 G N 1.044 109.853 108.800 0.015 0.000 2.718 93 G HA2 0.451 4.411 3.960 0.000 0.000 0.295 93 G HA3 0.451 4.411 3.960 0.000 0.000 0.295 93 G C -1.459 173.450 174.900 0.015 0.000 1.421 93 G CA -0.971 44.139 45.100 0.017 0.000 0.902 93 G HN 0.700 nan 8.290 nan 0.000 0.501 94 K N 1.580 121.989 120.400 0.016 0.000 2.338 94 K HA 0.336 4.656 4.320 0.000 0.000 0.290 94 K C -0.274 176.335 176.600 0.015 0.000 1.069 94 K CA -0.307 55.989 56.287 0.015 0.000 0.941 94 K CB 1.295 33.805 32.500 0.018 0.000 1.023 94 K HN 0.190 nan 8.250 nan 0.000 0.477 95 K N 4.650 125.058 120.400 0.013 0.000 2.234 95 K HA 0.159 4.479 4.320 0.000 0.000 0.282 95 K C 0.958 177.565 176.600 0.012 0.000 1.039 95 K CA -0.505 55.790 56.287 0.013 0.000 0.928 95 K CB 0.815 33.323 32.500 0.013 0.000 1.039 95 K HN 0.703 nan 8.250 nan 0.000 0.470 96 I N 0.219 120.795 120.570 0.011 0.000 2.916 96 I HA -0.001 4.169 4.170 0.000 0.000 0.190 96 I C 1.591 177.713 176.117 0.010 0.000 1.359 96 I CA -0.141 61.165 61.300 0.010 0.000 0.727 96 I CB 0.294 38.299 38.000 0.009 0.000 1.767 96 I HN 0.627 nan 8.210 nan 0.000 1.029 97 R N 0.427 120.932 120.500 0.009 0.000 2.285 97 R HA -0.020 4.320 4.340 0.000 0.000 0.213 97 R C 0.795 177.100 176.300 0.008 0.000 1.068 97 R CA 1.728 57.833 56.100 0.008 0.000 1.004 97 R CB -0.327 29.978 30.300 0.008 0.000 0.873 97 R HN 0.734 nan 8.270 nan 0.000 0.467 98 V N -1.269 118.651 119.914 0.009 0.000 3.331 98 V HA 0.158 4.278 4.120 0.000 0.000 0.259 98 V C -0.547 175.553 176.094 0.011 0.000 1.735 98 V CA 0.197 62.502 62.300 0.009 0.000 1.032 98 V CB 0.685 32.513 31.823 0.008 0.000 0.892 98 V HN 0.324 nan 8.190 nan 0.000 0.384 99 C N 0.331 119.638 119.300 0.011 0.000 3.119 99 C HA 0.928 5.388 4.460 0.000 0.000 0.359 99 C C 0.692 175.690 174.990 0.013 0.000 1.486 99 C CA -0.519 58.507 59.018 0.012 0.000 1.556 99 C CB 1.093 28.839 27.740 0.011 0.000 2.063 99 C HN 0.542 nan 8.230 nan 0.000 0.454 100 A N 0.431 123.260 122.820 0.015 0.000 2.259 100 A HA 0.678 4.998 4.320 0.000 0.000 0.278 100 A C 0.030 177.622 177.584 0.014 0.000 1.107 100 A CA 0.254 52.301 52.037 0.017 0.000 0.828 100 A CB -0.028 18.984 19.000 0.020 0.000 1.111 100 A HN 1.040 nan 8.150 nan 0.000 0.498 101 K N 0.000 120.409 120.400 0.015 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.294 56.287 0.012 0.000 0.838 101 K CB 0.000 32.506 32.500 0.011 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543