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 3deg_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 1.360 115.913 114.554 -0.000 0.000 2.837 2 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 2 T C 1.825 176.525 174.700 -0.000 0.000 0.984 2 T CA 0.106 62.206 62.100 -0.000 0.000 1.049 2 T CB 1.223 70.091 68.868 -0.000 0.000 0.947 2 T HN 1.667 nan 8.240 nan 0.000 0.472 3 V N 2.827 122.741 119.914 -0.000 0.000 2.233 3 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 3 V C 2.047 178.141 176.094 -0.000 0.000 1.063 3 V CA 2.010 64.310 62.300 -0.000 0.000 1.032 3 V CB -1.048 30.775 31.823 -0.000 0.000 0.645 3 V HN 0.702 nan 8.190 nan 0.000 0.446 4 N N 0.039 118.739 118.700 -0.000 0.000 2.149 4 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 4 N C 1.953 177.463 175.510 0.000 0.000 1.019 4 N CA 1.596 54.646 53.050 -0.000 0.000 0.857 4 N CB -0.546 37.941 38.487 0.000 0.000 0.997 4 N HN 0.611 nan 8.380 nan 0.000 0.426 5 Q N -0.179 119.621 119.800 0.000 0.000 2.368 5 Q HA -0.067 4.273 4.340 -0.000 0.000 0.210 5 Q C 1.590 177.590 176.000 0.000 0.000 0.982 5 Q CA 0.777 56.580 55.803 0.000 0.000 0.884 5 Q CB 0.042 28.780 28.738 -0.000 0.000 0.933 5 Q HN 0.483 nan 8.270 nan 0.000 0.460 6 L N -1.444 119.779 121.223 0.000 0.000 2.269 6 L HA -0.055 4.285 4.340 -0.000 0.000 0.200 6 L C 2.221 179.091 176.870 0.000 0.000 1.069 6 L CA 0.176 55.016 54.840 0.000 0.000 0.804 6 L CB -0.282 41.777 42.059 -0.000 0.000 0.987 6 L HN -0.086 nan 8.230 nan 0.000 0.468 7 V N 1.330 121.244 119.914 0.000 0.000 2.527 7 V HA -0.332 3.788 4.120 -0.000 0.000 0.255 7 V C 2.643 178.737 176.094 0.000 0.000 1.081 7 V CA 2.414 64.714 62.300 0.000 0.000 1.092 7 V CB -1.128 30.695 31.823 0.000 0.000 0.673 7 V HN 0.586 nan 8.190 nan 0.000 0.470 8 R N 2.437 122.937 120.500 0.000 0.000 2.062 8 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 8 R C 0.913 177.213 176.300 0.000 0.000 1.125 8 R CA 1.174 57.275 56.100 0.000 0.000 0.966 8 R CB -0.217 30.083 30.300 0.000 0.000 0.861 8 R HN 0.595 nan 8.270 nan 0.000 0.433 9 K N 0.054 120.455 120.400 0.000 0.000 2.865 9 K HA 0.452 4.772 4.320 -0.000 0.000 0.215 9 K C -2.893 173.707 176.600 0.000 0.000 1.120 9 K CA -1.835 54.452 56.287 0.001 0.000 1.037 9 K CB 1.606 34.107 32.500 0.001 0.000 1.233 9 K HN -0.109 nan 8.250 nan 0.000 0.577 10 P HA -0.027 nan 4.420 nan 0.000 0.267 10 P C -0.317 176.983 177.300 0.000 0.000 1.201 10 P CA -0.243 62.857 63.100 0.000 0.000 0.775 10 P CB 0.506 32.206 31.700 0.000 0.000 0.854 11 R N 1.065 121.565 120.500 -0.000 0.000 2.862 11 R HA 0.390 4.730 4.340 -0.000 0.000 0.267 11 R C 0.158 176.458 176.300 0.000 0.000 0.995 11 R CA 0.422 56.522 56.100 -0.000 0.000 1.140 11 R CB -0.684 29.616 30.300 -0.000 0.000 1.031 11 R HN 0.586 nan 8.270 nan 0.000 0.459 12 A N 1.582 124.402 122.820 0.000 0.000 2.572 12 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 12 A C -0.633 176.951 177.584 0.000 0.000 1.072 12 A CA -0.874 51.163 52.037 0.000 0.000 0.691 12 A CB 1.442 20.442 19.000 0.001 0.000 1.291 12 A HN 0.592 nan 8.150 nan 0.000 0.404 13 R N 0.891 121.391 120.500 0.000 0.000 2.441 13 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 13 R C -0.148 176.153 176.300 0.000 0.000 1.070 13 R CA -0.440 55.660 56.100 -0.000 0.000 1.047 13 R CB 0.949 31.248 30.300 -0.001 0.000 1.016 13 R HN 0.644 nan 8.270 nan 0.000 0.477 14 K N 3.048 123.448 120.400 0.000 0.000 2.219 14 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 14 K C -0.494 176.106 176.600 0.001 0.000 1.104 14 K CA -0.307 55.980 56.287 0.001 0.000 0.925 14 K CB 0.583 33.083 32.500 0.000 0.000 1.261 14 K HN 0.342 nan 8.250 nan 0.000 0.445 15 V N 4.444 124.359 119.914 0.002 0.000 2.613 15 V HA -0.137 3.983 4.120 -0.000 0.000 0.289 15 V C 0.701 176.797 176.094 0.002 0.000 0.985 15 V CA 0.459 62.760 62.300 0.002 0.000 1.181 15 V CB -0.680 31.145 31.823 0.004 0.000 0.883 15 V HN 0.845 nan 8.190 nan 0.000 0.465 16 A N 6.723 129.544 122.820 0.001 0.000 2.477 16 A HA 0.354 4.674 4.320 -0.000 0.000 0.246 16 A C 0.614 178.199 177.584 0.002 0.000 1.078 16 A CA -0.507 51.530 52.037 0.000 0.000 0.770 16 A CB 0.099 19.098 19.000 -0.002 0.000 1.011 16 A HN 0.931 nan 8.150 nan 0.000 0.494 17 K N 2.213 122.615 120.400 0.003 0.000 2.316 17 K HA 0.323 4.643 4.320 -0.000 0.000 0.289 17 K C -0.049 176.554 176.600 0.005 0.000 1.070 17 K CA -0.068 56.224 56.287 0.008 0.000 0.928 17 K CB 0.891 33.397 32.500 0.010 0.000 1.039 17 K HN 0.343 nan 8.250 nan 0.000 0.480 18 S N 2.964 118.669 115.700 0.008 0.000 2.519 18 S HA -0.032 4.438 4.470 -0.000 0.000 0.310 18 S C 0.573 175.177 174.600 0.007 0.000 1.201 18 S CA -0.672 57.531 58.200 0.005 0.000 1.179 18 S CB -0.689 62.515 63.200 0.007 0.000 1.104 18 S HN 0.772 nan 8.310 nan 0.000 0.527 19 N N 3.515 122.208 118.700 -0.010 0.000 2.680 19 N HA -0.045 4.695 4.740 -0.000 0.000 0.197 19 N C -0.395 175.083 175.510 -0.052 0.000 1.288 19 N CA 0.137 53.171 53.050 -0.027 0.000 0.924 19 N CB 0.022 38.482 38.487 -0.045 0.000 1.025 19 N HN 0.266 nan 8.380 nan 0.000 0.447 20 V N 0.762 120.671 119.914 -0.008 0.000 2.538 20 V HA 0.228 4.348 4.120 -0.000 0.000 0.265 20 V C -1.541 174.632 176.094 0.131 0.000 0.977 20 V CA -1.145 61.176 62.300 0.035 0.000 0.852 20 V CB 1.667 33.506 31.823 0.026 0.000 1.058 20 V HN 0.056 nan 8.190 nan 0.000 0.462 21 P HA -0.073 nan 4.420 nan 0.000 0.214 21 P C 1.000 178.235 177.300 -0.109 0.000 1.162 21 P CA 1.198 64.369 63.100 0.119 0.000 0.874 21 P CB 0.493 32.377 31.700 0.307 0.000 0.784 22 A N 0.694 123.537 122.820 0.038 0.000 2.711 22 A HA 0.098 4.418 4.320 -0.000 0.000 0.242 22 A C 1.547 179.018 177.584 -0.187 0.000 1.607 22 A CA 0.082 51.938 52.037 -0.301 0.000 1.370 22 A CB -1.515 17.357 19.000 -0.214 0.000 0.934 22 A HN 0.224 nan 8.150 nan 0.000 0.628 23 L N -1.146 120.001 121.223 -0.127 0.000 2.670 23 L HA 0.287 4.627 4.340 -0.000 0.000 0.177 23 L C 0.435 177.244 176.870 -0.101 0.000 1.181 23 L CA 1.348 56.162 54.840 -0.043 0.000 0.856 23 L CB -0.705 41.373 42.059 0.031 0.000 1.205 23 L HN 0.540 nan 8.230 nan 0.000 0.506 24 E N 0.616 120.743 120.200 -0.120 0.000 2.297 24 E HA -0.251 4.099 4.350 -0.000 0.000 0.228 24 E C 0.810 177.373 176.600 -0.062 0.000 1.213 24 E CA 0.472 56.808 56.400 -0.106 0.000 0.712 24 E CB -1.364 28.250 29.700 -0.144 0.000 1.202 24 E HN 0.733 nan 8.360 nan 0.000 0.376 25 A N -2.362 120.433 122.820 -0.040 0.000 4.414 25 A HA -0.376 3.944 4.320 -0.000 0.000 0.259 25 A C 1.060 178.632 177.584 -0.020 0.000 0.774 25 A CA 1.511 53.533 52.037 -0.024 0.000 1.184 25 A CB -2.163 16.822 19.000 -0.024 0.000 1.070 25 A HN 0.685 nan 8.150 nan 0.000 0.747 26 C N 2.068 121.351 119.300 -0.029 0.000 2.624 26 C HA 0.386 4.846 4.460 -0.000 0.000 0.397 26 C C 0.177 175.164 174.990 -0.005 0.000 1.331 26 C CA -0.107 58.898 59.018 -0.022 0.000 1.716 26 C CB -0.054 27.664 27.740 -0.037 0.000 2.452 26 C HN 0.606 nan 8.230 nan 0.000 0.586 27 P HA -0.116 nan 4.420 nan 0.000 0.231 27 P C 0.072 177.387 177.300 0.025 0.000 1.158 27 P CA 1.503 64.612 63.100 0.015 0.000 0.763 27 P CB 0.235 31.939 31.700 0.007 0.000 0.805 28 Q N -2.306 117.502 119.800 0.012 0.000 2.736 28 Q HA 0.382 4.722 4.340 -0.000 0.000 0.273 28 Q C -1.529 174.463 176.000 -0.012 0.000 0.948 28 Q CA -0.914 54.896 55.803 0.011 0.000 0.854 28 Q CB 0.777 29.527 28.738 0.019 0.000 1.569 28 Q HN -0.197 nan 8.270 nan 0.000 0.405 29 K N 1.103 121.488 120.400 -0.025 0.000 2.482 29 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 29 K C -0.451 176.134 176.600 -0.025 0.000 0.969 29 K CA -0.884 55.383 56.287 -0.034 0.000 0.842 29 K CB 3.221 35.685 32.500 -0.060 0.000 1.359 29 K HN 0.715 nan 8.250 nan 0.000 0.441 30 R N -0.346 120.144 120.500 -0.017 0.000 3.038 30 R HA 0.391 4.731 4.340 -0.000 0.000 0.263 30 R C 0.391 176.682 176.300 -0.015 0.000 1.208 30 R CA 0.626 56.720 56.100 -0.010 0.000 1.116 30 R CB 0.118 30.416 30.300 -0.004 0.000 1.045 30 R HN 0.815 nan 8.270 nan 0.000 0.549 31 G N -2.135 106.660 108.800 -0.008 0.000 2.731 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.309 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.309 31 G C -0.980 173.920 174.900 0.001 0.000 1.273 31 G CA -0.296 44.799 45.100 -0.009 0.000 0.798 31 G HN 0.417 nan 8.290 nan 0.000 0.509 32 V N -1.547 118.368 119.914 0.001 0.000 3.119 32 V HA 0.206 4.326 4.120 -0.000 0.000 0.245 32 V C 0.613 176.709 176.094 0.005 0.000 1.598 32 V CA 0.625 62.934 62.300 0.015 0.000 1.116 32 V CB 0.316 32.153 31.823 0.022 0.000 0.981 32 V HN 1.432 nan 8.190 nan 0.000 0.430 33 C N 2.182 121.472 119.300 -0.018 0.000 3.323 33 C HA -0.165 4.295 4.460 -0.000 0.000 0.302 33 C C 1.898 176.853 174.990 -0.059 0.000 0.995 33 C CA 0.717 59.709 59.018 -0.042 0.000 2.537 33 C CB -2.052 25.656 27.740 -0.054 0.000 1.492 33 C HN 0.705 nan 8.230 nan 0.000 0.498 34 T N 0.813 115.341 114.554 -0.044 0.000 2.833 34 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 34 T C 0.879 175.535 174.700 -0.075 0.000 1.054 34 T CA 1.987 64.058 62.100 -0.048 0.000 1.135 34 T CB -0.041 68.814 68.868 -0.022 0.000 0.869 34 T HN 0.784 nan 8.240 nan 0.000 0.466 35 R N -0.665 119.795 120.500 -0.067 0.000 3.062 35 R HA 0.391 4.731 4.340 -0.000 0.000 0.279 35 R C -2.272 173.988 176.300 -0.066 0.000 1.003 35 R CA -0.420 55.630 56.100 -0.084 0.000 0.872 35 R CB 0.859 31.129 30.300 -0.049 0.000 1.280 35 R HN 0.029 nan 8.270 nan 0.000 0.516 36 V N 0.028 119.874 119.914 -0.115 0.000 2.604 36 V HA 0.825 4.945 4.120 -0.000 0.000 0.305 36 V C -1.168 174.857 176.094 -0.115 0.000 1.043 36 V CA -0.534 61.711 62.300 -0.092 0.000 0.888 36 V CB 1.760 33.508 31.823 -0.126 0.000 0.995 36 V HN 0.719 nan 8.190 nan 0.000 0.429 37 Y N 1.037 121.325 120.300 -0.019 0.000 2.974 37 Y HA 0.782 5.332 4.550 -0.000 0.000 0.310 37 Y C 0.156 176.067 175.900 0.019 0.000 1.526 37 Y CA -0.849 57.253 58.100 0.004 0.000 1.087 37 Y CB 2.501 40.962 38.460 0.002 0.000 1.404 37 Y HN 0.710 nan 8.280 nan 0.000 0.491 38 T N 1.145 115.920 114.554 0.368 0.000 3.038 38 T HA 0.345 4.695 4.350 -0.000 0.000 0.344 38 T C -0.345 174.427 174.700 0.120 0.000 1.054 38 T CA -0.769 61.446 62.100 0.192 0.000 1.092 38 T CB 0.270 69.235 68.868 0.162 0.000 1.031 38 T HN 0.685 nan 8.240 nan 0.000 0.482 39 T N 0.128 114.735 114.554 0.090 0.000 2.833 39 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 39 T C 0.644 175.374 174.700 0.050 0.000 1.031 39 T CA -0.584 61.539 62.100 0.037 0.000 0.937 39 T CB 0.946 69.832 68.868 0.031 0.000 1.256 39 T HN 0.509 nan 8.240 nan 0.000 0.551 40 T N -1.194 113.376 114.554 0.027 0.000 2.940 40 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 40 T C -2.486 172.231 174.700 0.028 0.000 1.033 40 T CA -1.785 60.332 62.100 0.029 0.000 1.033 40 T CB 1.271 70.146 68.868 0.012 0.000 1.079 40 T HN 0.648 nan 8.240 nan 0.000 0.496 41 P HA 0.222 nan 4.420 nan 0.000 0.296 41 P C 0.591 177.894 177.300 0.004 0.000 1.295 41 P CA -0.581 62.528 63.100 0.014 0.000 0.754 41 P CB 0.973 32.681 31.700 0.013 0.000 1.311 42 K N 0.019 120.417 120.400 -0.003 0.000 2.057 42 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 42 K C 1.761 178.359 176.600 -0.004 0.000 1.055 42 K CA 1.319 57.603 56.287 -0.006 0.000 1.028 42 K CB -0.196 32.297 32.500 -0.010 0.000 1.289 42 K HN 0.243 nan 8.250 nan 0.000 0.462 43 K N -1.028 119.370 120.400 -0.004 0.000 2.412 43 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 43 K C -1.092 175.507 176.600 -0.002 0.000 1.275 43 K CA -0.021 56.264 56.287 -0.003 0.000 0.910 43 K CB 0.015 32.513 32.500 -0.004 0.000 1.346 43 K HN 0.353 nan 8.250 nan 0.000 0.490 44 P HA -0.023 nan 4.420 nan 0.000 0.229 44 P C -0.297 177.003 177.300 -0.000 0.000 1.160 44 P CA 0.914 64.013 63.100 -0.002 0.000 0.777 44 P CB 0.213 31.911 31.700 -0.004 0.000 0.814 45 N N -0.527 118.174 118.700 0.000 0.000 2.671 45 N HA 0.382 5.122 4.740 -0.000 0.000 0.303 45 N C 0.218 175.733 175.510 0.008 0.000 1.277 45 N CA -0.292 52.761 53.050 0.004 0.000 0.933 45 N CB 1.488 39.976 38.487 0.002 0.000 1.190 45 N HN -0.062 nan 8.380 nan 0.000 0.600 46 S N -0.696 115.012 115.700 0.013 0.000 3.359 46 S HA 0.792 5.262 4.470 -0.000 0.000 0.323 46 S C -1.344 173.272 174.600 0.027 0.000 1.143 46 S CA 0.003 58.214 58.200 0.017 0.000 0.989 46 S CB 0.813 64.022 63.200 0.015 0.000 1.375 46 S HN 0.910 nan 8.310 nan 0.000 0.728 47 A N 0.643 123.481 122.820 0.029 0.000 2.435 47 A HA -0.103 4.217 4.320 -0.000 0.000 0.686 47 A C -0.329 177.287 177.584 0.053 0.000 0.139 47 A CA 0.314 52.375 52.037 0.040 0.000 0.030 47 A CB -1.871 17.156 19.000 0.045 0.000 3.973 47 A HN 1.343 nan 8.150 nan 0.000 0.548 48 L N 1.226 122.483 121.223 0.057 0.000 2.334 48 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 48 L C 0.678 177.609 176.870 0.102 0.000 1.108 48 L CA -0.834 54.048 54.840 0.070 0.000 0.875 48 L CB 0.257 42.352 42.059 0.061 0.000 1.246 48 L HN 0.640 nan 8.230 nan 0.000 0.439 49 R N 2.319 122.904 120.500 0.142 0.000 2.738 49 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 49 R C -0.376 176.035 176.300 0.185 0.000 1.121 49 R CA -0.266 55.974 56.100 0.234 0.000 1.207 49 R CB 0.348 30.883 30.300 0.392 0.000 1.141 49 R HN 0.461 nan 8.270 nan 0.000 0.571 50 K N -0.041 120.422 120.400 0.104 0.000 2.235 50 K HA 0.496 4.816 4.320 -0.000 0.000 0.266 50 K C -0.933 175.562 176.600 -0.175 0.000 0.980 50 K CA -0.443 55.827 56.287 -0.030 0.000 0.849 50 K CB 1.663 34.149 32.500 -0.024 0.000 1.098 50 K HN 0.228 nan 8.250 nan 0.000 0.445 51 V N 0.758 120.657 119.914 -0.026 0.000 3.158 51 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 51 V C -0.748 175.323 176.094 -0.038 0.000 1.181 51 V CA -0.982 61.313 62.300 -0.008 0.000 1.054 51 V CB 2.003 33.891 31.823 0.109 0.000 1.085 51 V HN 1.030 nan 8.190 nan 0.000 0.446 52 C N 0.726 120.009 119.300 -0.028 0.000 3.171 52 C HA 0.758 5.218 4.460 -0.000 0.000 0.336 52 C C -0.731 174.257 174.990 -0.003 0.000 1.198 52 C CA -0.928 58.067 59.018 -0.037 0.000 1.319 52 C CB 1.523 29.193 27.740 -0.116 0.000 1.682 52 C HN 1.013 nan 8.230 nan 0.000 0.497 53 R N 2.467 122.969 120.500 0.003 0.000 2.471 53 R HA 0.637 4.977 4.340 -0.000 0.000 0.292 53 R C -0.950 175.344 176.300 -0.011 0.000 1.192 53 R CA -0.170 55.936 56.100 0.010 0.000 1.257 53 R CB 0.605 30.919 30.300 0.023 0.000 1.130 53 R HN 0.787 nan 8.270 nan 0.000 0.558 54 V N 3.883 123.788 119.914 -0.015 0.000 2.567 54 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 54 V C 0.359 176.442 176.094 -0.019 0.000 1.049 54 V CA -0.718 61.569 62.300 -0.023 0.000 0.969 54 V CB 1.522 33.327 31.823 -0.029 0.000 0.995 54 V HN 0.598 nan 8.190 nan 0.000 0.471 55 R N 3.276 123.768 120.500 -0.013 0.000 2.207 55 R HA 0.481 4.821 4.340 -0.000 0.000 0.334 55 R C -0.806 175.493 176.300 -0.003 0.000 1.013 55 R CA -0.621 55.475 56.100 -0.006 0.000 0.858 55 R CB 0.548 30.848 30.300 -0.000 0.000 1.094 55 R HN 0.538 nan 8.270 nan 0.000 0.457 56 L N 2.672 123.896 121.223 0.002 0.000 2.472 56 L HA 0.094 4.434 4.340 -0.000 0.000 0.260 56 L C 1.972 178.852 176.870 0.016 0.000 1.209 56 L CA 0.628 55.468 54.840 -0.001 0.000 0.817 56 L CB 0.857 42.914 42.059 -0.004 0.000 1.106 56 L HN 0.873 nan 8.230 nan 0.000 0.479 57 T N -2.530 112.027 114.554 0.006 0.000 2.881 57 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 57 T C 0.890 175.605 174.700 0.023 0.000 1.068 57 T CA 1.408 63.514 62.100 0.010 0.000 1.131 57 T CB -0.795 68.072 68.868 -0.000 0.000 0.871 57 T HN 0.735 nan 8.240 nan 0.000 0.479 58 N N 0.742 119.464 118.700 0.037 0.000 2.322 58 N HA 0.347 5.087 4.740 -0.000 0.000 0.216 58 N C 1.380 176.968 175.510 0.129 0.000 1.144 58 N CA -0.048 53.042 53.050 0.066 0.000 0.830 58 N CB -0.081 38.429 38.487 0.038 0.000 1.034 58 N HN 0.482 nan 8.380 nan 0.000 0.484 59 G N 0.532 109.387 108.800 0.092 0.000 2.180 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 59 G C -0.138 174.814 174.900 0.085 0.000 0.989 59 G CA -0.049 45.095 45.100 0.072 0.000 0.692 59 G HN 0.487 nan 8.290 nan 0.000 0.526 60 F N 2.070 121.998 119.950 -0.038 0.000 2.733 60 F HA 0.342 4.869 4.527 0.000 0.000 0.344 60 F C 1.174 176.939 175.800 -0.058 0.000 1.179 60 F CA -0.497 57.477 58.000 -0.044 0.000 1.316 60 F CB -0.033 38.932 39.000 -0.058 0.000 1.577 60 F HN 0.376 nan 8.300 nan 0.000 0.591 61 E N 1.310 121.497 120.200 -0.021 0.000 2.765 61 E HA 0.109 4.459 4.350 -0.000 0.000 0.256 61 E C -0.797 175.789 176.600 -0.022 0.000 0.935 61 E CA 0.158 56.543 56.400 -0.025 0.000 0.954 61 E CB 0.571 30.247 29.700 -0.040 0.000 0.908 61 E HN 0.312 nan 8.360 nan 0.000 0.500 62 V N 3.126 123.039 119.914 -0.001 0.000 3.181 62 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 62 V C -0.865 175.259 176.094 0.050 0.000 1.310 62 V CA -0.356 61.967 62.300 0.039 0.000 1.067 62 V CB 2.537 34.386 31.823 0.043 0.000 1.081 62 V HN 0.797 nan 8.190 nan 0.000 0.453 63 T N 1.052 115.671 114.554 0.108 0.000 2.856 63 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 63 T C -0.722 174.065 174.700 0.146 0.000 1.008 63 T CA 0.310 62.468 62.100 0.097 0.000 0.997 63 T CB 1.259 70.179 68.868 0.087 0.000 0.992 63 T HN 1.147 nan 8.240 nan 0.000 0.454 64 S N 3.069 118.825 115.700 0.093 0.000 2.667 64 S HA 0.687 5.157 4.470 -0.000 0.000 0.292 64 S C -1.545 173.076 174.600 0.034 0.000 1.126 64 S CA -0.685 57.575 58.200 0.100 0.000 0.881 64 S CB 1.315 64.555 63.200 0.066 0.000 1.132 64 S HN 0.695 nan 8.310 nan 0.000 0.492 65 Y N 1.349 121.538 120.300 -0.185 0.000 2.432 65 Y HA 0.696 5.245 4.550 -0.000 0.000 0.322 65 Y C -0.400 175.181 175.900 -0.532 0.000 1.246 65 Y CA -0.931 56.998 58.100 -0.285 0.000 1.268 65 Y CB 1.063 39.393 38.460 -0.216 0.000 1.276 65 Y HN 0.607 nan 8.280 nan 0.000 0.499 66 I N 4.174 124.015 120.570 -1.215 0.000 2.697 66 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 66 I C 0.586 176.400 176.117 -0.505 0.000 1.171 66 I CA -0.604 60.262 61.300 -0.723 0.000 1.135 66 I CB 0.357 38.042 38.000 -0.524 0.000 1.445 66 I HN 0.764 nan 8.210 nan 0.000 0.541 67 G N 2.721 111.576 108.800 0.092 0.000 2.732 67 G HA2 0.448 4.408 3.960 -0.000 0.000 0.244 67 G HA3 0.448 4.408 3.960 -0.000 0.000 0.244 67 G C 0.432 175.604 174.900 0.453 0.000 1.226 67 G CA 0.605 46.060 45.100 0.591 0.000 0.860 67 G HN 0.914 nan 8.290 nan 0.000 0.583 68 G N -0.608 108.482 108.800 0.483 0.000 2.758 68 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 68 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 68 G C -0.279 174.671 174.900 0.083 0.000 1.389 68 G CA -0.157 45.051 45.100 0.181 0.000 0.845 68 G HN 0.829 nan 8.290 nan 0.000 0.572 69 E N 0.642 120.829 120.200 -0.021 0.000 2.259 69 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 69 E C 0.947 177.534 176.600 -0.022 0.000 1.037 69 E CA 0.564 56.954 56.400 -0.016 0.000 0.854 69 E CB 0.950 30.623 29.700 -0.044 0.000 1.051 69 E HN 2.038 nan 8.360 nan 0.000 0.409 70 G N 2.813 111.586 108.800 -0.046 0.000 2.880 70 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.617 70 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.617 70 G C -0.874 174.001 174.900 -0.041 0.000 1.493 70 G CA -0.006 45.022 45.100 -0.120 0.000 0.916 70 G HN 0.951 nan 8.290 nan 0.000 0.553 71 H N -2.510 116.546 119.070 -0.024 0.000 3.114 71 H HA 0.500 5.056 4.556 -0.000 0.000 0.325 71 H C 0.074 175.388 175.328 -0.023 0.000 1.206 71 H CA -0.112 55.923 56.048 -0.021 0.000 1.316 71 H CB 0.260 29.998 29.762 -0.039 0.000 1.981 71 H HN 0.513 nan 8.280 nan 0.000 0.527 72 N N 1.717 120.535 118.700 0.197 0.000 2.336 72 N HA 0.088 4.828 4.740 -0.000 0.000 0.189 72 N C -0.290 175.314 175.510 0.157 0.000 1.113 72 N CA -0.226 52.902 53.050 0.130 0.000 0.858 72 N CB 0.304 38.830 38.487 0.064 0.000 0.970 72 N HN 0.496 nan 8.380 nan 0.000 0.471 73 L N 1.986 123.324 121.223 0.193 0.000 2.771 73 L HA -0.131 4.209 4.340 -0.000 0.000 0.278 73 L C 1.328 178.219 176.870 0.034 0.000 1.175 73 L CA 0.471 55.316 54.840 0.008 0.000 0.973 73 L CB 0.326 42.222 42.059 -0.272 0.000 1.286 73 L HN 0.430 nan 8.230 nan 0.000 0.481 74 Q N 2.466 122.269 119.800 0.005 0.000 2.986 74 Q HA 0.078 4.418 4.340 -0.000 0.000 0.310 74 Q C 0.603 176.567 176.000 -0.060 0.000 1.148 74 Q CA 0.244 56.041 55.803 -0.009 0.000 0.373 74 Q CB 0.605 29.347 28.738 0.006 0.000 5.539 74 Q HN 0.619 nan 8.270 nan 0.000 0.325 75 E N -0.689 119.464 120.200 -0.078 0.000 2.941 75 E HA 0.077 4.427 4.350 -0.000 0.000 0.180 75 E C 1.771 178.266 176.600 -0.176 0.000 1.130 75 E CA 0.349 56.646 56.400 -0.172 0.000 1.243 75 E CB -0.560 28.978 29.700 -0.270 0.000 1.582 75 E HN 0.452 nan 8.360 nan 0.000 0.499 76 H N 2.040 121.096 119.070 -0.023 0.000 2.561 76 H HA 0.069 4.625 4.556 -0.000 0.000 0.278 76 H C 0.246 175.564 175.328 -0.017 0.000 1.014 76 H CA 0.720 56.757 56.048 -0.018 0.000 1.211 76 H CB -0.206 29.547 29.762 -0.014 0.000 1.365 76 H HN 0.019 nan 8.280 nan 0.000 0.594 77 S N 1.237 116.975 115.700 0.063 0.000 2.555 77 S HA 0.147 4.617 4.470 -0.000 0.000 0.293 77 S C 0.538 175.148 174.600 0.016 0.000 1.248 77 S CA -0.554 57.667 58.200 0.034 0.000 1.096 77 S CB 0.603 63.809 63.200 0.010 0.000 0.881 77 S HN -0.040 nan 8.310 nan 0.000 0.498 78 V N 4.507 124.434 119.914 0.022 0.000 2.775 78 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 78 V C 0.445 176.541 176.094 0.003 0.000 1.062 78 V CA -0.494 61.813 62.300 0.012 0.000 1.063 78 V CB 0.331 32.163 31.823 0.015 0.000 0.994 78 V HN 0.972 nan 8.190 nan 0.000 0.483 79 I N 1.823 122.391 120.570 -0.002 0.000 3.191 79 I HA 0.683 4.853 4.170 -0.000 0.000 0.313 79 I C -1.118 175.001 176.117 0.003 0.000 1.193 79 I CA -1.221 60.078 61.300 -0.001 0.000 0.968 79 I CB 1.898 39.890 38.000 -0.012 0.000 1.262 79 I HN 0.378 nan 8.210 nan 0.000 0.456 80 L N 3.212 124.443 121.223 0.013 0.000 2.276 80 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 80 L C -0.497 176.390 176.870 0.029 0.000 1.024 80 L CA -0.343 54.505 54.840 0.015 0.000 0.826 80 L CB 0.729 42.799 42.059 0.018 0.000 1.211 80 L HN 0.707 nan 8.230 nan 0.000 0.422 81 I N 4.553 125.132 120.570 0.014 0.000 2.710 81 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 81 I C 1.182 177.345 176.117 0.077 0.000 1.181 81 I CA 0.324 61.645 61.300 0.035 0.000 1.430 81 I CB 0.725 38.692 38.000 -0.054 0.000 1.367 81 I HN 0.899 nan 8.210 nan 0.000 0.577 82 R N 5.512 126.101 120.500 0.148 0.000 2.084 82 R HA 0.416 4.756 4.340 -0.000 0.000 0.209 82 R C 0.674 177.088 176.300 0.191 0.000 1.173 82 R CA 0.808 56.990 56.100 0.137 0.000 1.053 82 R CB -0.032 30.341 30.300 0.122 0.000 0.948 82 R HN 0.866 nan 8.270 nan 0.000 0.460 83 G N -1.277 107.701 108.800 0.297 0.000 2.265 83 G HA2 0.300 4.260 3.960 -0.000 0.000 0.246 83 G HA3 0.300 4.260 3.960 -0.000 0.000 0.246 83 G C -0.332 174.626 174.900 0.097 0.000 1.299 83 G CA -0.442 44.838 45.100 0.299 0.000 1.117 83 G HN 1.097 nan 8.290 nan 0.000 0.485 84 G N -0.302 108.472 108.800 -0.042 0.000 3.177 84 G HA2 0.307 4.267 3.960 -0.000 0.000 0.682 84 G HA3 0.307 4.267 3.960 -0.000 0.000 0.682 84 G C 0.322 175.182 174.900 -0.066 0.000 1.002 84 G CA 1.317 46.385 45.100 -0.053 0.000 0.910 84 G HN 1.750 nan 8.290 nan 0.000 0.538 85 R N 0.602 121.040 120.500 -0.103 0.000 2.527 85 R HA 0.845 5.185 4.340 -0.000 0.000 0.236 85 R C 0.283 176.549 176.300 -0.057 0.000 1.257 85 R CA -0.420 55.624 56.100 -0.094 0.000 1.088 85 R CB 0.615 30.848 30.300 -0.111 0.000 1.396 85 R HN 0.703 nan 8.270 nan 0.000 0.571 86 V N -1.672 118.203 119.914 -0.066 0.000 3.103 86 V HA 0.287 4.407 4.120 -0.000 0.000 0.311 86 V C 0.042 176.091 176.094 -0.074 0.000 1.322 86 V CA -0.825 61.420 62.300 -0.093 0.000 1.063 86 V CB 1.841 33.577 31.823 -0.146 0.000 1.090 86 V HN 0.825 nan 8.190 nan 0.000 0.462 87 K N 0.271 120.623 120.400 -0.080 0.000 2.313 87 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 87 K C 1.352 177.924 176.600 -0.046 0.000 1.109 87 K CA 0.980 57.234 56.287 -0.055 0.000 0.895 87 K CB -0.295 32.175 32.500 -0.049 0.000 1.234 87 K HN 0.666 nan 8.250 nan 0.000 0.463 88 D N 0.799 121.167 120.400 -0.053 0.000 2.265 88 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 88 D C -0.099 176.187 176.300 -0.023 0.000 0.977 88 D CA 0.694 54.674 54.000 -0.034 0.000 0.871 88 D CB 0.075 40.855 40.800 -0.033 0.000 0.925 88 D HN 0.084 nan 8.370 nan 0.000 0.485 89 L N 2.794 123.996 121.223 -0.034 0.000 2.264 89 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 89 L C -2.189 174.679 176.870 -0.004 0.000 1.039 89 L CA -1.830 53.007 54.840 -0.005 0.000 0.829 89 L CB 0.642 42.707 42.059 0.009 0.000 1.211 89 L HN -0.167 nan 8.230 nan 0.000 0.427 90 P HA 0.225 nan 4.420 nan 0.000 0.276 90 P C 0.806 178.114 177.300 0.012 0.000 1.230 90 P CA 0.488 63.589 63.100 0.001 0.000 0.776 90 P CB 1.866 33.566 31.700 0.000 0.000 0.888 91 G N 2.588 111.394 108.800 0.010 0.000 2.640 91 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 91 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 91 G C 0.116 175.039 174.900 0.038 0.000 1.222 91 G CA 0.143 45.258 45.100 0.026 0.000 0.729 91 G HN 0.530 nan 8.290 nan 0.000 0.516 92 V N 2.796 122.736 119.914 0.044 0.000 2.500 92 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 92 V C 1.542 177.639 176.094 0.005 0.000 0.977 92 V CA 0.973 63.313 62.300 0.067 0.000 1.151 92 V CB 0.352 32.221 31.823 0.078 0.000 1.013 92 V HN 0.429 nan 8.190 nan 0.000 0.467 93 R N 2.943 123.411 120.500 -0.052 0.000 2.468 93 R HA 0.282 4.622 4.340 -0.000 0.000 0.280 93 R C -0.815 175.102 176.300 -0.639 0.000 0.963 93 R CA 0.118 56.017 56.100 -0.336 0.000 1.083 93 R CB 0.436 30.458 30.300 -0.463 0.000 1.200 93 R HN 0.651 nan 8.270 nan 0.000 0.541 94 Y N -1.527 118.819 120.300 0.077 0.000 2.588 94 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 94 Y C 0.029 176.014 175.900 0.142 0.000 1.065 94 Y CA -1.085 57.072 58.100 0.096 0.000 1.038 94 Y CB 1.513 40.019 38.460 0.077 0.000 1.297 94 Y HN -0.059 nan 8.280 nan 0.000 0.467 95 H N 0.346 119.549 119.070 0.221 0.000 2.690 95 H HA 0.441 4.997 4.556 0.000 0.000 0.368 95 H C -1.163 174.237 175.328 0.119 0.000 1.150 95 H CA -0.766 55.384 56.048 0.169 0.000 1.174 95 H CB 2.199 32.042 29.762 0.134 0.000 1.684 95 H HN 0.739 nan 8.280 nan 0.000 0.538 96 T N 1.485 116.141 114.554 0.170 0.000 2.749 96 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 96 T C 0.218 175.115 174.700 0.328 0.000 0.936 96 T CA -0.865 61.339 62.100 0.173 0.000 1.060 96 T CB 0.350 69.205 68.868 -0.021 0.000 0.904 96 T HN 0.270 nan 8.240 nan 0.000 0.500 97 V N 5.293 125.318 119.914 0.185 0.000 2.450 97 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 97 V C 1.205 177.357 176.094 0.097 0.000 1.019 97 V CA -0.482 61.885 62.300 0.110 0.000 1.062 97 V CB -0.758 31.098 31.823 0.054 0.000 0.979 97 V HN 0.801 nan 8.190 nan 0.000 0.477 98 R N 3.299 123.865 120.500 0.110 0.000 2.615 98 R HA 0.464 4.804 4.340 -0.000 0.000 0.270 98 R C 1.145 177.495 176.300 0.084 0.000 1.081 98 R CA 0.208 56.377 56.100 0.116 0.000 1.154 98 R CB 0.391 30.802 30.300 0.185 0.000 1.063 98 R HN 1.082 nan 8.270 nan 0.000 0.519 99 G N -0.140 108.707 108.800 0.079 0.000 2.333 99 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.296 99 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.296 99 G C -0.418 174.509 174.900 0.044 0.000 1.059 99 G CA 0.329 45.465 45.100 0.061 0.000 1.050 99 G HN 0.836 nan 8.290 nan 0.000 0.508 100 A N -0.499 122.344 122.820 0.039 0.000 2.555 100 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 100 A C 0.504 178.102 177.584 0.024 0.000 1.060 100 A CA 0.485 52.539 52.037 0.029 0.000 0.710 100 A CB 0.788 19.805 19.000 0.028 0.000 1.282 100 A HN 1.624 nan 8.150 nan 0.000 0.399 101 L N 0.752 121.987 121.223 0.019 0.000 4.352 101 L HA -0.343 3.997 4.340 -0.000 0.000 0.053 101 L C 1.279 178.159 176.870 0.017 0.000 3.852 101 L CA 2.976 57.826 54.840 0.016 0.000 1.088 101 L CB -1.567 40.500 42.059 0.013 0.000 3.278 101 L HN 0.923 nan 8.230 nan 0.000 0.920 102 D N -2.377 118.033 120.400 0.017 0.000 2.514 102 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 102 D C 0.497 176.811 176.300 0.022 0.000 1.036 102 D CA 0.652 54.663 54.000 0.018 0.000 0.911 102 D CB 0.250 41.059 40.800 0.016 0.000 1.145 102 D HN 0.376 nan 8.370 nan 0.000 0.495 103 C N 2.504 121.816 119.300 0.021 0.000 2.648 103 C HA 0.437 4.897 4.460 -0.000 0.000 0.415 103 C C 0.881 175.898 174.990 0.044 0.000 1.366 103 C CA -0.522 58.513 59.018 0.028 0.000 1.756 103 C CB -1.380 26.370 27.740 0.017 0.000 2.549 103 C HN 0.356 nan 8.230 nan 0.000 0.597 104 S N 5.173 120.905 115.700 0.054 0.000 2.610 104 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 104 S C 0.401 175.047 174.600 0.078 0.000 1.274 104 S CA -0.057 58.177 58.200 0.057 0.000 1.023 104 S CB 1.373 64.601 63.200 0.047 0.000 0.962 104 S HN 1.193 nan 8.310 nan 0.000 0.523 105 G N 0.580 109.428 108.800 0.080 0.000 2.616 105 G HA2 0.454 4.414 3.960 -0.000 0.000 0.268 105 G HA3 0.454 4.414 3.960 -0.000 0.000 0.268 105 G C 0.364 175.319 174.900 0.092 0.000 1.213 105 G CA -0.446 44.721 45.100 0.112 0.000 0.926 105 G HN 1.483 nan 8.290 nan 0.000 0.523 106 V N -1.982 117.992 119.914 0.101 0.000 3.524 106 V HA 0.290 4.410 4.120 -0.000 0.000 0.303 106 V C -0.129 175.958 176.094 -0.011 0.000 1.130 106 V CA -0.365 61.937 62.300 0.003 0.000 1.225 106 V CB 0.108 31.835 31.823 -0.159 0.000 1.056 106 V HN 0.565 nan 8.190 nan 0.000 0.495 107 K N 0.416 120.795 120.400 -0.036 0.000 2.274 107 K HA 0.535 4.855 4.320 -0.000 0.000 0.262 107 K C -0.495 176.081 176.600 -0.040 0.000 0.961 107 K CA -0.295 55.976 56.287 -0.027 0.000 0.833 107 K CB 0.896 33.383 32.500 -0.022 0.000 1.102 107 K HN 0.844 nan 8.250 nan 0.000 0.436 108 D N 0.917 121.300 120.400 -0.028 0.000 2.772 108 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 108 D C -0.718 175.557 176.300 -0.042 0.000 1.143 108 D CA 0.618 54.601 54.000 -0.028 0.000 0.700 108 D CB -0.391 40.394 40.800 -0.026 0.000 1.076 108 D HN 0.238 nan 8.370 nan 0.000 0.430 109 R N 0.671 121.140 120.500 -0.052 0.000 2.280 109 R HA 0.220 4.560 4.340 -0.000 0.000 0.326 109 R C 0.257 176.539 176.300 -0.029 0.000 1.080 109 R CA -0.322 55.734 56.100 -0.074 0.000 1.002 109 R CB 0.544 30.754 30.300 -0.151 0.000 1.136 109 R HN 0.209 nan 8.270 nan 0.000 0.509 110 K N 2.044 122.432 120.400 -0.020 0.000 3.141 110 K HA 0.140 4.460 4.320 -0.000 0.000 0.248 110 K C -0.171 176.433 176.600 0.007 0.000 1.282 110 K CA -0.125 56.161 56.287 -0.002 0.000 1.251 110 K CB 0.446 32.944 32.500 -0.003 0.000 1.533 110 K HN 0.321 nan 8.250 nan 0.000 0.409 111 Q N 0.026 119.836 119.800 0.017 0.000 2.507 111 Q HA 0.356 4.696 4.340 -0.000 0.000 0.242 111 Q C -1.301 174.743 176.000 0.072 0.000 0.911 111 Q CA 0.044 55.867 55.803 0.033 0.000 1.019 111 Q CB 1.346 30.098 28.738 0.022 0.000 1.523 111 Q HN 0.346 nan 8.270 nan 0.000 0.459 112 A N 3.144 126.013 122.820 0.081 0.000 2.846 112 A HA -0.251 4.069 4.320 -0.000 0.000 0.287 112 A C 0.746 178.435 177.584 0.174 0.000 1.469 112 A CA 1.411 53.518 52.037 0.116 0.000 0.757 112 A CB -1.359 17.731 19.000 0.150 0.000 1.033 112 A HN 0.910 nan 8.150 nan 0.000 0.516 113 R N -0.049 120.526 120.500 0.125 0.000 2.241 113 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 113 R C 2.181 178.560 176.300 0.131 0.000 1.101 113 R CA 1.228 57.412 56.100 0.141 0.000 0.995 113 R CB -0.225 30.123 30.300 0.080 0.000 0.870 113 R HN 0.631 nan 8.270 nan 0.000 0.463 114 S N 0.885 116.633 115.700 0.080 0.000 2.374 114 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 114 S C 0.769 175.372 174.600 0.004 0.000 1.037 114 S CA 1.359 59.579 58.200 0.034 0.000 1.024 114 S CB 0.010 63.215 63.200 0.008 0.000 0.861 114 S HN 0.198 nan 8.310 nan 0.000 0.456 115 K N -0.363 120.017 120.400 -0.035 0.000 2.136 115 K HA 0.370 4.690 4.320 -0.000 0.000 0.237 115 K C 0.571 177.095 176.600 -0.126 0.000 1.048 115 K CA -0.104 56.010 56.287 -0.288 0.000 0.880 115 K CB -0.123 31.953 32.500 -0.707 0.000 1.105 115 K HN 0.186 nan 8.250 nan 0.000 0.507 116 Y N -1.467 118.845 120.300 0.020 0.000 2.798 116 Y HA -0.336 4.214 4.550 -0.000 0.000 0.472 116 Y C 0.890 176.814 175.900 0.039 0.000 1.128 116 Y CA 1.621 59.750 58.100 0.048 0.000 2.775 116 Y CB -1.682 36.809 38.460 0.051 0.000 1.152 116 Y HN 0.653 nan 8.280 nan 0.000 0.616 117 G N -1.190 107.767 108.800 0.261 0.000 2.312 117 G HA2 0.587 4.547 3.960 -0.000 0.000 0.279 117 G HA3 0.587 4.547 3.960 -0.000 0.000 0.279 117 G C -1.875 173.088 174.900 0.105 0.000 2.698 117 G CA -0.150 45.032 45.100 0.138 0.000 0.764 117 G HN 1.296 nan 8.290 nan 0.000 0.465 118 V N -0.310 119.656 119.914 0.087 0.000 2.674 118 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 118 V C -0.088 176.033 176.094 0.046 0.000 1.051 118 V CA -1.493 60.842 62.300 0.057 0.000 0.912 118 V CB 1.139 32.991 31.823 0.049 0.000 1.044 118 V HN 0.881 nan 8.190 nan 0.000 0.464 119 K N 3.777 124.199 120.400 0.035 0.000 2.167 119 K HA 0.572 4.892 4.320 -0.000 0.000 0.275 119 K C 0.242 176.855 176.600 0.022 0.000 1.103 119 K CA -0.374 55.930 56.287 0.028 0.000 0.963 119 K CB 0.680 33.194 32.500 0.023 0.000 1.243 119 K HN 0.730 nan 8.250 nan 0.000 0.407 120 R N 1.308 121.821 120.500 0.022 0.000 1.098 120 R HA -0.154 4.186 4.340 -0.000 0.000 0.420 120 R C -1.654 174.655 176.300 0.015 0.000 1.363 120 R CA 0.136 56.246 56.100 0.017 0.000 1.363 120 R CB -0.408 29.901 30.300 0.014 0.000 3.756 120 R HN 0.620 nan 8.270 nan 0.000 0.493 121 P HA -0.183 nan 4.420 nan 0.000 0.210 121 P C 0.319 177.623 177.300 0.007 0.000 1.191 121 P CA 2.165 65.270 63.100 0.008 0.000 0.917 121 P CB 0.064 31.768 31.700 0.007 0.000 0.778 122 K N -3.409 116.994 120.400 0.006 0.000 2.524 122 K HA 0.422 4.742 4.320 -0.000 0.000 0.181 122 K C 0.325 176.928 176.600 0.005 0.000 1.665 122 K CA 0.356 56.646 56.287 0.005 0.000 1.037 122 K CB 0.045 32.547 32.500 0.004 0.000 1.476 122 K HN 0.208 nan 8.250 nan 0.000 0.583 123 A N 0.000 122.823 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.006 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486