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 3knl_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 T N 0.056 114.609 114.554 -0.001 0.000 2.855 3 T HA 0.078 4.428 4.350 0.000 0.000 0.322 3 T C 1.372 176.071 174.700 -0.001 0.000 1.088 3 T CA -0.327 61.773 62.100 -0.001 0.000 1.104 3 T CB 0.319 69.187 68.868 -0.001 0.000 0.996 3 T HN 0.247 nan 8.240 nan 0.000 0.549 4 I N 2.214 122.783 120.570 -0.001 0.000 2.226 4 I HA -0.136 4.034 4.170 0.000 0.000 0.245 4 I C 2.655 178.771 176.117 -0.001 0.000 1.100 4 I CA 1.361 62.661 61.300 -0.001 0.000 1.374 4 I CB -1.616 36.384 38.000 -0.001 0.000 1.057 4 I HN 0.827 nan 8.210 nan 0.000 0.413 5 N N 1.052 119.752 118.700 -0.001 0.000 2.364 5 N HA -0.199 4.541 4.740 0.000 0.000 0.183 5 N C 1.725 177.235 175.510 -0.000 0.000 1.022 5 N CA 1.021 54.071 53.050 -0.000 0.000 0.883 5 N CB 0.151 38.638 38.487 -0.000 0.000 0.965 5 N HN 0.525 nan 8.380 nan 0.000 0.438 6 Q N 0.017 119.816 119.800 -0.000 0.000 2.096 6 Q HA 0.028 4.368 4.340 0.000 0.000 0.197 6 Q C 2.173 178.172 176.000 -0.000 0.000 0.964 6 Q CA 0.706 56.508 55.803 -0.000 0.000 0.838 6 Q CB 0.106 28.844 28.738 -0.000 0.000 0.906 6 Q HN 0.400 nan 8.270 nan 0.000 0.444 7 L N 0.237 121.460 121.223 -0.001 0.000 2.275 7 L HA -0.143 4.197 4.340 0.000 0.000 0.215 7 L C 2.200 179.070 176.870 -0.001 0.000 1.119 7 L CA 0.442 55.282 54.840 -0.001 0.000 0.790 7 L CB -0.260 41.799 42.059 -0.001 0.000 0.919 7 L HN 0.092 nan 8.230 nan 0.000 0.443 8 V N -0.508 119.406 119.914 -0.000 0.000 2.323 8 V HA -0.203 3.917 4.120 0.000 0.000 0.244 8 V C 2.461 178.555 176.094 -0.000 0.000 1.041 8 V CA 1.455 63.754 62.300 -0.000 0.000 1.025 8 V CB -0.639 31.183 31.823 -0.000 0.000 0.656 8 V HN 0.404 nan 8.190 nan 0.000 0.451 9 R N 0.506 121.006 120.500 -0.000 0.000 2.190 9 R HA -0.111 4.229 4.340 0.000 0.000 0.209 9 R C 2.373 178.673 176.300 -0.000 0.000 1.100 9 R CA 1.296 57.396 56.100 -0.000 0.000 0.887 9 R CB -0.641 29.659 30.300 -0.000 0.000 0.767 9 R HN 0.245 nan 8.270 nan 0.000 0.466 10 K N -0.160 120.240 120.400 -0.000 0.000 1.980 10 K HA -0.080 4.240 4.320 0.000 0.000 0.223 10 K C 0.928 177.528 176.600 -0.000 0.000 1.052 10 K CA 1.759 58.046 56.287 -0.000 0.000 0.974 10 K CB -0.817 31.683 32.500 -0.000 0.000 0.734 10 K HN 0.683 nan 8.250 nan 0.000 0.447 11 G N -1.131 107.669 108.800 -0.000 0.000 2.541 11 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 11 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 11 G C -1.378 173.521 174.900 -0.001 0.000 1.286 11 G CA -0.783 44.317 45.100 -0.001 0.000 0.894 11 G HN 0.101 nan 8.290 nan 0.000 0.575 12 R N 0.325 120.825 120.500 -0.001 0.000 2.404 12 R HA 0.403 4.743 4.340 0.000 0.000 0.291 12 R C 0.306 176.605 176.300 -0.001 0.000 1.025 12 R CA -0.617 55.482 56.100 -0.001 0.000 0.991 12 R CB 1.346 31.645 30.300 -0.001 0.000 1.053 12 R HN 0.749 nan 8.270 nan 0.000 0.479 13 E N 2.682 122.881 120.200 -0.001 0.000 2.044 13 E HA 0.005 4.355 4.350 0.000 0.000 0.282 13 E C -0.447 176.152 176.600 -0.001 0.000 1.031 13 E CA -0.515 55.885 56.400 -0.001 0.000 0.824 13 E CB 0.597 30.297 29.700 -0.001 0.000 1.076 13 E HN 0.021 nan 8.360 nan 0.000 0.395 14 K N 5.702 126.101 120.400 -0.001 0.000 2.250 14 K HA -0.018 4.302 4.320 0.000 0.000 0.277 14 K C 1.294 177.892 176.600 -0.002 0.000 1.091 14 K CA 0.296 56.582 56.287 -0.002 0.000 1.046 14 K CB -0.477 32.022 32.500 -0.002 0.000 0.982 14 K HN 0.594 nan 8.250 nan 0.000 0.429 15 V N 2.498 122.411 119.914 -0.003 0.000 2.316 15 V HA -0.355 3.765 4.120 0.000 0.000 0.247 15 V C 0.887 176.980 176.094 -0.003 0.000 1.028 15 V CA 1.952 64.251 62.300 -0.003 0.000 1.105 15 V CB -1.370 30.451 31.823 -0.004 0.000 0.781 15 V HN 1.133 nan 8.190 nan 0.000 0.494 16 R N 0.484 120.982 120.500 -0.004 0.000 0.970 16 R HA -0.115 4.225 4.340 0.000 0.000 0.431 16 R C -0.417 175.880 176.300 -0.004 0.000 1.364 16 R CA 0.736 56.834 56.100 -0.003 0.000 1.167 16 R CB -0.364 29.935 30.300 -0.002 0.000 3.395 16 R HN 1.048 nan 8.270 nan 0.000 0.514 17 K N 2.773 123.170 120.400 -0.005 0.000 2.281 17 K HA 0.547 4.867 4.320 0.000 0.000 0.242 17 K C -1.097 175.500 176.600 -0.005 0.000 0.971 17 K CA -1.175 55.108 56.287 -0.007 0.000 0.834 17 K CB 1.744 34.238 32.500 -0.011 0.000 1.181 17 K HN 0.269 nan 8.250 nan 0.000 0.435 18 K N 1.035 121.432 120.400 -0.006 0.000 2.253 18 K HA 0.116 4.436 4.320 0.000 0.000 0.277 18 K C -0.453 176.142 176.600 -0.008 0.000 1.053 18 K CA -0.222 56.063 56.287 -0.002 0.000 0.892 18 K CB 1.628 34.128 32.500 0.000 0.000 1.102 18 K HN 0.636 nan 8.250 nan 0.000 0.469 19 S N 3.212 118.909 115.700 -0.006 0.000 2.560 19 S HA -0.043 4.427 4.470 0.000 0.000 0.323 19 S C 0.994 175.583 174.600 -0.019 0.000 1.191 19 S CA -0.119 58.073 58.200 -0.014 0.000 1.231 19 S CB -0.176 63.018 63.200 -0.009 0.000 1.224 19 S HN 0.599 nan 8.310 nan 0.000 0.545 20 K N 3.691 124.069 120.400 -0.037 0.000 2.589 20 K HA -0.047 4.274 4.320 0.000 0.000 0.195 20 K C 0.148 176.688 176.600 -0.100 0.000 1.042 20 K CA 0.655 56.906 56.287 -0.060 0.000 0.940 20 K CB -0.087 32.372 32.500 -0.068 0.000 0.776 20 K HN 0.485 nan 8.250 nan 0.000 0.487 21 V N 1.010 120.884 119.914 -0.066 0.000 2.707 21 V HA 0.246 4.366 4.120 0.000 0.000 0.271 21 V C -2.910 173.238 176.094 0.089 0.000 1.013 21 V CA -1.558 60.703 62.300 -0.064 0.000 0.908 21 V CB 1.828 33.571 31.823 -0.134 0.000 1.051 21 V HN -0.012 nan 8.190 nan 0.000 0.476 22 P HA 0.304 nan 4.420 nan 0.000 0.226 22 P C 0.724 178.004 177.300 -0.033 0.000 1.783 22 P CA 0.231 63.343 63.100 0.020 0.000 0.980 22 P CB 0.534 32.229 31.700 -0.008 0.000 1.967 23 A N 1.906 124.799 122.820 0.122 0.000 2.215 23 A HA 0.080 4.400 4.320 0.000 0.000 0.208 23 A C 0.330 177.849 177.584 -0.108 0.000 1.296 23 A CA 0.247 52.330 52.037 0.077 0.000 0.918 23 A CB -1.004 18.077 19.000 0.135 0.000 0.806 23 A HN 0.273 nan 8.150 nan 0.000 0.490 24 L N -2.337 118.749 121.223 -0.229 0.000 0.609 24 L HA -0.194 4.146 4.340 0.000 0.000 0.356 24 L C 0.953 177.747 176.870 -0.127 0.000 1.005 24 L CA 1.090 55.772 54.840 -0.265 0.000 1.222 24 L CB -1.659 40.239 42.059 -0.267 0.000 0.046 24 L HN 0.725 nan 8.230 nan 0.000 0.101 25 K N 1.548 121.888 120.400 -0.100 0.000 2.884 25 K HA -0.261 4.059 4.320 0.000 0.000 0.247 25 K C 1.117 177.688 176.600 -0.047 0.000 0.951 25 K CA 1.634 57.890 56.287 -0.052 0.000 0.706 25 K CB -1.260 31.221 32.500 -0.031 0.000 1.240 25 K HN 1.851 nan 8.250 nan 0.000 0.484 26 G N -0.756 108.010 108.800 -0.057 0.000 2.416 26 G HA2 -0.277 3.683 3.960 0.000 0.000 0.301 26 G HA3 -0.277 3.683 3.960 0.000 0.000 0.301 26 G C 0.104 174.967 174.900 -0.061 0.000 0.985 26 G CA 0.802 45.870 45.100 -0.053 0.000 0.934 26 G HN 0.826 nan 8.290 nan 0.000 0.513 27 A N -0.181 122.602 122.820 -0.061 0.000 2.301 27 A HA 0.769 5.089 4.320 0.000 0.000 0.298 27 A C -0.221 177.289 177.584 -0.122 0.000 1.185 27 A CA -1.006 50.996 52.037 -0.059 0.000 0.830 27 A CB 0.973 19.962 19.000 -0.018 0.000 1.112 27 A HN 0.100 nan 8.150 nan 0.000 0.508 28 P HA -0.100 nan 4.420 nan 0.000 0.218 28 P C -0.372 176.389 177.300 -0.898 0.000 1.146 28 P CA 1.542 64.313 63.100 -0.548 0.000 0.820 28 P CB -0.014 31.346 31.700 -0.566 0.000 0.778 29 F N -3.224 116.732 119.950 0.010 0.000 2.685 29 F HA 0.636 5.163 4.527 0.000 0.000 0.315 29 F C 0.112 175.919 175.800 0.011 0.000 1.126 29 F CA -1.076 56.930 58.000 0.011 0.000 0.950 29 F CB 1.429 40.427 39.000 -0.003 0.000 1.360 29 F HN -0.563 nan 8.300 nan 0.000 0.469 30 R N 1.015 121.652 120.500 0.229 0.000 2.515 30 R HA 0.400 4.740 4.340 0.000 0.000 0.278 30 R C -1.164 175.218 176.300 0.137 0.000 1.107 30 R CA -0.643 55.532 56.100 0.125 0.000 0.945 30 R CB 1.811 32.132 30.300 0.034 0.000 1.219 30 R HN 0.745 nan 8.270 nan 0.000 0.434 31 R N 1.785 122.381 120.500 0.160 0.000 2.560 31 R HA 0.713 5.053 4.340 0.000 0.000 0.270 31 R C -0.658 175.718 176.300 0.127 0.000 1.074 31 R CA 0.130 56.362 56.100 0.219 0.000 1.140 31 R CB 1.042 31.496 30.300 0.255 0.000 1.073 31 R HN 0.787 nan 8.270 nan 0.000 0.527 32 G N 0.907 109.787 108.800 0.133 0.000 2.601 32 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 32 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 32 G C -1.638 173.310 174.900 0.080 0.000 1.456 32 G CA -0.681 44.466 45.100 0.079 0.000 0.804 32 G HN 0.484 nan 8.290 nan 0.000 0.499 33 V N -0.820 119.130 119.914 0.060 0.000 2.834 33 V HA 0.549 4.669 4.120 0.000 0.000 0.313 33 V C 0.042 176.182 176.094 0.078 0.000 1.060 33 V CA -0.795 61.546 62.300 0.068 0.000 0.989 33 V CB 1.775 33.632 31.823 0.055 0.000 1.041 33 V HN 0.883 nan 8.190 nan 0.000 0.459 34 C N 2.297 121.654 119.300 0.095 0.000 2.273 34 C HA 0.463 4.923 4.460 0.000 0.000 0.328 34 C C 1.699 176.739 174.990 0.083 0.000 1.275 34 C CA 0.112 59.178 59.018 0.079 0.000 1.704 34 C CB 0.385 28.168 27.740 0.071 0.000 2.326 34 C HN 1.082 nan 8.230 nan 0.000 0.517 35 T N 0.101 114.692 114.554 0.060 0.000 3.040 35 T HA 0.180 4.530 4.350 0.000 0.000 0.252 35 T C 0.326 175.035 174.700 0.015 0.000 1.064 35 T CA 0.295 62.424 62.100 0.047 0.000 1.110 35 T CB 0.081 68.977 68.868 0.046 0.000 0.921 35 T HN 0.415 nan 8.240 nan 0.000 0.480 36 V N 0.983 120.909 119.914 0.020 0.000 2.808 36 V HA 0.553 4.673 4.120 0.000 0.000 0.308 36 V C -0.991 175.118 176.094 0.024 0.000 1.099 36 V CA -0.929 61.380 62.300 0.015 0.000 0.920 36 V CB 2.684 34.517 31.823 0.017 0.000 1.014 36 V HN 0.064 nan 8.190 nan 0.000 0.425 37 V N 4.555 124.486 119.914 0.027 0.000 2.464 37 V HA 0.393 4.513 4.120 0.000 0.000 0.255 37 V C 0.238 176.357 176.094 0.043 0.000 0.946 37 V CA -0.306 62.023 62.300 0.048 0.000 0.988 37 V CB 0.785 32.661 31.823 0.089 0.000 1.210 37 V HN 0.835 nan 8.190 nan 0.000 0.523 38 R N 1.206 121.721 120.500 0.025 0.000 2.705 38 R HA 0.730 5.070 4.340 0.000 0.000 0.246 38 R C 0.016 176.325 176.300 0.016 0.000 1.142 38 R CA 0.060 56.174 56.100 0.022 0.000 1.114 38 R CB 2.024 32.335 30.300 0.019 0.000 1.256 38 R HN 0.555 nan 8.270 nan 0.000 0.536 39 T N -1.803 112.763 114.554 0.020 0.000 2.932 39 T HA 0.597 4.948 4.350 0.000 0.000 0.289 39 T C -0.192 174.523 174.700 0.026 0.000 1.039 39 T CA -0.674 61.439 62.100 0.022 0.000 1.024 39 T CB 1.559 70.441 68.868 0.024 0.000 1.090 39 T HN 0.474 nan 8.240 nan 0.000 0.496 40 V N -1.113 118.821 119.914 0.033 0.000 3.114 40 V HA 0.890 5.010 4.120 0.000 0.000 0.308 40 V C -0.064 176.043 176.094 0.022 0.000 1.168 40 V CA -0.683 61.632 62.300 0.025 0.000 1.015 40 V CB 1.458 33.294 31.823 0.022 0.000 1.050 40 V HN 1.351 nan 8.190 nan 0.000 0.433 41 T N 1.358 115.919 114.554 0.013 0.000 2.913 41 T HA 0.724 5.074 4.350 0.000 0.000 0.287 41 T C -2.048 172.651 174.700 -0.002 0.000 1.008 41 T CA -1.257 60.848 62.100 0.008 0.000 1.067 41 T CB 1.350 70.222 68.868 0.006 0.000 0.996 41 T HN 0.891 nan 8.240 nan 0.000 0.513 42 P HA 0.377 nan 4.420 nan 0.000 0.297 42 P C -0.401 176.889 177.300 -0.017 0.000 1.307 42 P CA -0.851 62.237 63.100 -0.020 0.000 0.773 42 P CB 1.083 32.769 31.700 -0.024 0.000 1.265 43 K N -0.254 120.132 120.400 -0.023 0.000 2.179 43 K HA 0.095 4.415 4.320 0.000 0.000 0.238 43 K C 1.358 177.950 176.600 -0.014 0.000 1.033 43 K CA -0.363 55.913 56.287 -0.019 0.000 0.926 43 K CB 0.236 32.722 32.500 -0.024 0.000 1.151 43 K HN 0.244 nan 8.250 nan 0.000 0.492 44 K N -0.577 119.816 120.400 -0.012 0.000 2.384 44 K HA -0.254 4.066 4.320 0.000 0.000 0.197 44 K C -0.837 175.759 176.600 -0.007 0.000 0.769 44 K CA 2.594 58.876 56.287 -0.009 0.000 1.051 44 K CB -1.446 31.048 32.500 -0.010 0.000 1.156 44 K HN 0.603 nan 8.250 nan 0.000 0.594 45 P HA 0.162 nan 4.420 nan 0.000 0.275 45 P C -0.628 176.670 177.300 -0.004 0.000 1.310 45 P CA 0.286 63.383 63.100 -0.005 0.000 0.904 45 P CB 0.392 32.089 31.700 -0.005 0.000 1.381 46 N N -0.705 117.992 118.700 -0.005 0.000 2.671 46 N HA 0.509 5.249 4.740 0.000 0.000 0.303 46 N C -0.940 174.570 175.510 -0.000 0.000 1.277 46 N CA -0.611 52.437 53.050 -0.003 0.000 0.933 46 N CB 1.136 39.620 38.487 -0.006 0.000 1.190 46 N HN -0.191 nan 8.380 nan 0.000 0.600 47 S N -0.620 115.082 115.700 0.004 0.000 2.548 47 S HA 0.739 5.209 4.470 0.000 0.000 0.278 47 S C -1.948 172.659 174.600 0.013 0.000 1.150 47 S CA -0.251 57.953 58.200 0.007 0.000 0.907 47 S CB 1.054 64.258 63.200 0.008 0.000 1.108 47 S HN 0.837 nan 8.310 nan 0.000 0.459 48 A N 2.929 125.759 122.820 0.017 0.000 2.402 48 A HA 0.507 4.827 4.320 0.000 0.000 0.295 48 A C -2.284 175.318 177.584 0.030 0.000 1.001 48 A CA -0.621 51.431 52.037 0.027 0.000 0.592 48 A CB 0.181 19.202 19.000 0.034 0.000 1.404 48 A HN 0.798 nan 8.150 nan 0.000 0.493 49 L N 1.381 122.628 121.223 0.040 0.000 2.825 49 L HA 0.340 4.680 4.340 0.000 0.000 0.236 49 L C 0.270 177.177 176.870 0.062 0.000 1.301 49 L CA -0.248 54.617 54.840 0.042 0.000 0.977 49 L CB -0.235 41.844 42.059 0.034 0.000 1.300 49 L HN 0.719 nan 8.230 nan 0.000 0.486 50 R N 1.110 121.665 120.500 0.091 0.000 2.583 50 R HA 0.019 4.359 4.340 0.000 0.000 0.274 50 R C 0.094 176.488 176.300 0.156 0.000 0.998 50 R CA 0.288 56.505 56.100 0.194 0.000 1.081 50 R CB 0.113 30.538 30.300 0.208 0.000 0.940 50 R HN 0.061 nan 8.270 nan 0.000 0.413 51 K N 1.871 122.319 120.400 0.081 0.000 2.248 51 K HA 0.338 4.658 4.320 0.000 0.000 0.281 51 K C -0.451 176.079 176.600 -0.115 0.000 1.054 51 K CA -0.277 55.941 56.287 -0.116 0.000 0.903 51 K CB 1.083 33.360 32.500 -0.371 0.000 1.077 51 K HN 0.274 nan 8.250 nan 0.000 0.474 52 V N 0.248 120.138 119.914 -0.040 0.000 3.182 52 V HA 0.918 5.038 4.120 0.000 0.000 0.311 52 V C -0.788 175.293 176.094 -0.023 0.000 1.221 52 V CA -1.361 60.944 62.300 0.007 0.000 1.060 52 V CB 1.979 33.842 31.823 0.067 0.000 1.164 52 V HN 0.673 nan 8.190 nan 0.000 0.466 53 A N 0.663 123.489 122.820 0.010 0.000 2.541 53 A HA 0.468 4.788 4.320 0.000 0.000 0.285 53 A C -0.693 176.910 177.584 0.033 0.000 1.058 53 A CA -0.669 51.381 52.037 0.021 0.000 0.886 53 A CB 0.648 19.660 19.000 0.020 0.000 1.411 53 A HN 0.657 nan 8.150 nan 0.000 0.403 54 K N 1.166 121.585 120.400 0.032 0.000 2.448 54 K HA 0.405 4.725 4.320 0.000 0.000 0.278 54 K C -0.473 176.147 176.600 0.034 0.000 1.009 54 K CA 0.247 56.554 56.287 0.033 0.000 0.995 54 K CB 0.965 33.482 32.500 0.029 0.000 0.917 54 K HN 0.423 nan 8.250 nan 0.000 0.481 55 V N 3.487 123.419 119.914 0.029 0.000 2.735 55 V HA 0.330 4.450 4.120 0.000 0.000 0.310 55 V C -0.366 175.744 176.094 0.027 0.000 1.061 55 V CA -0.965 61.353 62.300 0.031 0.000 0.913 55 V CB 1.886 33.723 31.823 0.024 0.000 1.005 55 V HN 0.666 nan 8.190 nan 0.000 0.428 56 R N 3.716 124.238 120.500 0.037 0.000 2.229 56 R HA 0.571 4.911 4.340 0.000 0.000 0.332 56 R C -0.904 175.418 176.300 0.037 0.000 0.989 56 R CA -0.460 55.662 56.100 0.036 0.000 0.842 56 R CB 0.564 30.886 30.300 0.037 0.000 1.119 56 R HN 0.511 nan 8.270 nan 0.000 0.456 57 L N 2.425 123.672 121.223 0.041 0.000 2.431 57 L HA 0.301 4.641 4.340 0.000 0.000 0.260 57 L C 1.271 178.168 176.870 0.044 0.000 1.098 57 L CA -0.144 54.718 54.840 0.037 0.000 0.800 57 L CB 1.361 43.428 42.059 0.014 0.000 1.210 57 L HN 0.745 nan 8.230 nan 0.000 0.465 58 T N -2.935 111.642 114.554 0.039 0.000 3.535 58 T HA 0.135 4.485 4.350 0.000 0.000 0.238 58 T C 0.631 175.355 174.700 0.039 0.000 0.909 58 T CA 0.211 62.333 62.100 0.036 0.000 0.928 58 T CB -0.645 68.245 68.868 0.035 0.000 1.134 58 T HN 0.631 nan 8.240 nan 0.000 0.627 59 S N -1.772 113.964 115.700 0.061 0.000 2.822 59 S HA 0.511 4.981 4.470 0.000 0.000 0.251 59 S C 1.469 176.174 174.600 0.175 0.000 0.946 59 S CA -0.212 58.040 58.200 0.086 0.000 1.377 59 S CB -0.063 63.156 63.200 0.031 0.000 1.230 59 S HN 1.202 nan 8.310 nan 0.000 0.671 60 G N 0.590 109.474 108.800 0.139 0.000 2.176 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 60 G C -0.275 174.688 174.900 0.106 0.000 0.979 60 G CA 0.035 45.200 45.100 0.109 0.000 0.641 60 G HN 0.515 nan 8.290 nan 0.000 0.530 61 Y N 0.692 120.978 120.300 -0.023 0.000 2.334 61 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 61 Y C 0.509 176.382 175.900 -0.044 0.000 1.130 61 Y CA -0.912 57.167 58.100 -0.036 0.000 1.163 61 Y CB 1.555 39.980 38.460 -0.058 0.000 1.207 61 Y HN 0.189 nan 8.280 nan 0.000 0.471 62 E N 3.268 123.509 120.200 0.068 0.000 2.185 62 E HA 0.631 4.981 4.350 0.000 0.000 0.261 62 E C -1.668 174.953 176.600 0.035 0.000 0.879 62 E CA -0.646 55.774 56.400 0.034 0.000 0.756 62 E CB 1.041 30.746 29.700 0.008 0.000 1.152 62 E HN 0.501 nan 8.360 nan 0.000 0.416 63 V N 0.359 120.282 119.914 0.015 0.000 3.181 63 V HA 0.649 4.769 4.120 0.000 0.000 0.308 63 V C -0.197 175.915 176.094 0.030 0.000 1.214 63 V CA -1.039 61.274 62.300 0.021 0.000 1.053 63 V CB 1.540 33.339 31.823 -0.040 0.000 1.069 63 V HN 0.647 nan 8.190 nan 0.000 0.441 64 T N 0.219 114.815 114.554 0.071 0.000 2.743 64 T HA 0.829 5.179 4.350 0.000 0.000 0.293 64 T C -0.019 174.742 174.700 0.102 0.000 0.945 64 T CA 0.200 62.343 62.100 0.072 0.000 1.030 64 T CB 0.917 69.826 68.868 0.067 0.000 0.912 64 T HN 1.683 nan 8.240 nan 0.000 0.483 65 A N 3.154 126.020 122.820 0.077 0.000 2.340 65 A HA 0.652 4.972 4.320 0.000 0.000 0.331 65 A C -0.972 176.652 177.584 0.066 0.000 1.140 65 A CA -0.939 51.153 52.037 0.090 0.000 0.801 65 A CB 0.868 19.915 19.000 0.077 0.000 1.234 65 A HN 0.846 nan 8.150 nan 0.000 0.469 66 Y N 1.544 121.741 120.300 -0.171 0.000 2.301 66 Y HA 0.537 5.087 4.550 0.000 0.000 0.325 66 Y C -0.087 175.740 175.900 -0.121 0.000 1.203 66 Y CA -0.816 57.146 58.100 -0.230 0.000 1.255 66 Y CB 0.788 38.934 38.460 -0.523 0.000 1.232 66 Y HN 0.497 nan 8.280 nan 0.000 0.501 67 I N 8.621 128.760 120.570 -0.718 0.000 2.313 67 I HA 0.247 4.417 4.170 0.000 0.000 0.286 67 I C -2.270 173.405 176.117 -0.737 0.000 1.091 67 I CA -2.048 58.927 61.300 -0.541 0.000 1.216 67 I CB 0.514 38.239 38.000 -0.458 0.000 1.434 67 I HN 0.472 nan 8.210 nan 0.000 0.487 68 P HA 0.267 nan 4.420 nan 0.000 0.269 68 P C 0.326 177.637 177.300 0.019 0.000 1.209 68 P CA 0.440 63.469 63.100 -0.119 0.000 0.776 68 P CB 0.757 32.410 31.700 -0.078 0.000 0.876 69 G N 1.039 109.983 108.800 0.239 0.000 2.541 69 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 69 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 69 G C -1.359 173.610 174.900 0.115 0.000 1.286 69 G CA -0.829 44.447 45.100 0.294 0.000 0.894 69 G HN 0.616 nan 8.290 nan 0.000 0.575 70 E N 0.320 120.568 120.200 0.079 0.000 2.046 70 E HA 0.532 4.882 4.350 0.000 0.000 0.279 70 E C 0.548 177.181 176.600 0.055 0.000 0.989 70 E CA 0.618 57.046 56.400 0.048 0.000 0.798 70 E CB 0.454 30.164 29.700 0.016 0.000 1.086 70 E HN 2.318 nan 8.360 nan 0.000 0.399 71 G N 4.238 113.082 108.800 0.073 0.000 3.396 71 G HA2 -0.214 3.746 3.960 0.000 0.000 0.682 71 G HA3 -0.214 3.746 3.960 0.000 0.000 0.682 71 G C -0.388 174.601 174.900 0.149 0.000 0.924 71 G CA 0.079 45.244 45.100 0.108 0.000 0.770 71 G HN 0.731 nan 8.290 nan 0.000 0.484 72 H N 0.831 119.892 119.070 -0.015 0.000 3.247 72 H HA 0.789 5.345 4.556 0.000 0.000 0.262 72 H C 0.483 175.805 175.328 -0.010 0.000 1.646 72 H CA -0.472 55.566 56.048 -0.017 0.000 1.600 72 H CB 1.338 31.076 29.762 -0.040 0.000 1.635 72 H HN 0.960 nan 8.280 nan 0.000 0.915 73 N N 0.480 119.014 118.700 -0.278 0.000 2.635 73 N HA 0.161 4.901 4.740 0.000 0.000 0.252 73 N C -1.543 173.860 175.510 -0.178 0.000 1.589 73 N CA -0.210 52.663 53.050 -0.295 0.000 0.828 73 N CB -0.097 38.326 38.487 -0.107 0.000 1.403 73 N HN 0.412 nan 8.380 nan 0.000 0.518 74 L N 0.786 121.889 121.223 -0.201 0.000 2.381 74 L HA 0.549 4.889 4.340 0.000 0.000 0.268 74 L C -0.383 176.503 176.870 0.026 0.000 0.997 74 L CA -0.547 54.314 54.840 0.035 0.000 0.818 74 L CB 2.252 44.427 42.059 0.193 0.000 1.310 74 L HN 0.225 nan 8.230 nan 0.000 0.416 75 Q N 0.475 120.288 119.800 0.022 0.000 2.687 75 Q HA 0.324 4.664 4.340 0.000 0.000 0.305 75 Q C -1.112 174.888 176.000 -0.001 0.000 1.006 75 Q CA -0.987 54.818 55.803 0.003 0.000 0.763 75 Q CB 2.188 30.910 28.738 -0.027 0.000 1.506 75 Q HN 0.476 nan 8.270 nan 0.000 0.459 76 E N 0.894 121.055 120.200 -0.065 0.000 2.493 76 E HA -0.119 4.231 4.350 0.000 0.000 0.255 76 E C -0.719 175.805 176.600 -0.127 0.000 0.999 76 E CA 0.843 57.157 56.400 -0.144 0.000 0.934 76 E CB -0.092 29.425 29.700 -0.306 0.000 0.940 76 E HN 0.755 nan 8.360 nan 0.000 0.473 77 H N 0.859 119.938 119.070 0.015 0.000 3.433 77 H HA -0.107 4.449 4.556 0.000 0.000 0.186 77 H C -0.622 174.714 175.328 0.013 0.000 1.011 77 H CA 0.235 56.289 56.048 0.010 0.000 1.190 77 H CB -1.229 28.536 29.762 0.004 0.000 1.057 77 H HN 0.272 nan 8.280 nan 0.000 0.349 78 S N 1.640 117.419 115.700 0.131 0.000 2.439 78 S HA 0.307 4.777 4.470 0.000 0.000 0.282 78 S C 0.574 175.231 174.600 0.095 0.000 1.170 78 S CA -0.541 57.714 58.200 0.092 0.000 1.054 78 S CB 1.429 64.672 63.200 0.072 0.000 0.956 78 S HN 0.199 nan 8.310 nan 0.000 0.490 79 V N 6.009 125.974 119.914 0.084 0.000 2.508 79 V HA 0.310 4.430 4.120 0.000 0.000 0.281 79 V C 0.302 176.518 176.094 0.204 0.000 1.041 79 V CA 0.071 62.428 62.300 0.096 0.000 1.016 79 V CB 0.612 32.436 31.823 0.002 0.000 0.984 79 V HN 0.688 nan 8.190 nan 0.000 0.478 80 V N 5.108 125.158 119.914 0.227 0.000 3.133 80 V HA 0.593 4.713 4.120 0.000 0.000 0.311 80 V C -0.464 175.753 176.094 0.204 0.000 1.261 80 V CA -0.952 61.484 62.300 0.227 0.000 1.068 80 V CB 2.273 34.157 31.823 0.101 0.000 1.097 80 V HN 0.590 nan 8.190 nan 0.000 0.457 81 L N 1.251 122.469 121.223 -0.008 0.000 2.333 81 L HA 0.626 4.966 4.340 0.000 0.000 0.269 81 L C -1.400 175.485 176.870 0.026 0.000 1.010 81 L CA -0.714 54.096 54.840 -0.050 0.000 0.818 81 L CB 1.889 43.738 42.059 -0.351 0.000 1.306 81 L HN 0.431 nan 8.230 nan 0.000 0.430 82 I N 2.295 122.930 120.570 0.109 0.000 2.648 82 I HA 0.388 4.558 4.170 0.000 0.000 0.304 82 I C 0.506 176.809 176.117 0.311 0.000 1.009 82 I CA -0.207 61.193 61.300 0.167 0.000 1.114 82 I CB 1.674 39.734 38.000 0.100 0.000 1.293 82 I HN 0.703 nan 8.210 nan 0.000 0.449 83 R N 2.210 122.898 120.500 0.313 0.000 2.435 83 R HA 0.340 4.680 4.340 0.000 0.000 0.221 83 R C 0.336 176.757 176.300 0.203 0.000 0.885 83 R CA 0.652 56.946 56.100 0.323 0.000 1.018 83 R CB 0.804 31.280 30.300 0.294 0.000 1.259 83 R HN 0.931 nan 8.270 nan 0.000 0.597 84 G N -0.261 108.709 108.800 0.284 0.000 2.850 84 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 84 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 84 G C -0.140 174.787 174.900 0.044 0.000 1.164 84 G CA -0.372 44.804 45.100 0.126 0.000 0.826 84 G HN 0.753 nan 8.290 nan 0.000 0.586 85 G N 0.950 109.735 108.800 -0.025 0.000 2.542 85 G HA2 0.623 4.583 3.960 0.000 0.000 0.391 85 G HA3 0.623 4.583 3.960 0.000 0.000 0.391 85 G C -0.373 174.599 174.900 0.119 0.000 1.551 85 G CA 0.350 45.457 45.100 0.011 0.000 0.946 85 G HN 2.147 nan 8.290 nan 0.000 0.662 86 R N -0.062 120.448 120.500 0.016 0.000 2.577 86 R HA 0.744 5.084 4.340 0.000 0.000 0.269 86 R C -0.199 176.148 176.300 0.079 0.000 1.084 86 R CA -0.788 55.317 56.100 0.008 0.000 1.163 86 R CB 1.027 31.290 30.300 -0.061 0.000 1.100 86 R HN 0.577 nan 8.270 nan 0.000 0.547 87 V N 2.683 122.576 119.914 -0.035 0.000 2.204 87 V HA 0.124 4.244 4.120 0.000 0.000 0.264 87 V C 1.151 177.182 176.094 -0.105 0.000 1.106 87 V CA -0.459 61.774 62.300 -0.112 0.000 0.947 87 V CB 0.027 31.629 31.823 -0.369 0.000 1.164 87 V HN 0.968 nan 8.190 nan 0.000 0.461 88 K N 2.773 123.136 120.400 -0.061 0.000 2.128 88 K HA -0.321 3.999 4.320 0.000 0.000 0.220 88 K C 1.261 177.824 176.600 -0.061 0.000 1.049 88 K CA 2.910 59.166 56.287 -0.053 0.000 0.948 88 K CB -0.341 32.136 32.500 -0.039 0.000 0.742 88 K HN 0.476 nan 8.250 nan 0.000 0.465 89 D N -0.530 119.824 120.400 -0.077 0.000 2.218 89 D HA -0.021 4.619 4.640 0.000 0.000 0.204 89 D C 0.131 176.384 176.300 -0.078 0.000 0.976 89 D CA 1.114 55.070 54.000 -0.073 0.000 0.853 89 D CB 0.102 40.854 40.800 -0.080 0.000 0.939 89 D HN 0.366 nan 8.370 nan 0.000 0.481 90 L N 1.089 122.247 121.223 -0.108 0.000 2.603 90 L HA 0.367 4.707 4.340 0.000 0.000 0.242 90 L C -2.280 174.552 176.870 -0.063 0.000 1.169 90 L CA -1.893 52.892 54.840 -0.091 0.000 1.029 90 L CB 0.756 42.733 42.059 -0.137 0.000 1.361 90 L HN -0.292 nan 8.230 nan 0.000 0.439 91 P HA -0.137 nan 4.420 nan 0.000 0.261 91 P C 1.094 178.385 177.300 -0.016 0.000 1.140 91 P CA 1.607 64.691 63.100 -0.027 0.000 0.757 91 P CB 0.588 32.277 31.700 -0.018 0.000 0.735 92 G N 1.604 110.397 108.800 -0.011 0.000 2.527 92 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 92 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 92 G C 0.130 175.047 174.900 0.027 0.000 1.177 92 G CA -0.082 45.026 45.100 0.013 0.000 0.695 92 G HN 0.573 nan 8.290 nan 0.000 0.517 93 V N 2.220 122.138 119.914 0.007 0.000 2.452 93 V HA 0.270 4.390 4.120 0.000 0.000 0.286 93 V C 1.509 177.596 176.094 -0.012 0.000 0.995 93 V CA 1.426 63.737 62.300 0.017 0.000 1.116 93 V CB 0.813 32.608 31.823 -0.045 0.000 0.954 93 V HN 0.505 nan 8.190 nan 0.000 0.473 94 R N 3.056 123.576 120.500 0.034 0.000 2.476 94 R HA 0.270 4.610 4.340 0.000 0.000 0.276 94 R C -1.032 175.028 176.300 -0.400 0.000 0.941 94 R CA 0.017 55.988 56.100 -0.216 0.000 1.088 94 R CB 0.750 30.819 30.300 -0.385 0.000 1.216 94 R HN 0.690 nan 8.270 nan 0.000 0.533 95 Y N -0.937 119.389 120.300 0.044 0.000 2.433 95 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 95 Y C -0.194 175.754 175.900 0.081 0.000 1.026 95 Y CA -1.379 56.778 58.100 0.094 0.000 1.037 95 Y CB 0.955 39.458 38.460 0.072 0.000 1.245 95 Y HN -0.083 nan 8.280 nan 0.000 0.443 96 H N 1.805 121.000 119.070 0.207 0.000 2.488 96 H HA 0.556 5.112 4.556 0.000 0.000 0.347 96 H C -0.284 175.118 175.328 0.123 0.000 1.174 96 H CA -0.423 55.725 56.048 0.166 0.000 1.307 96 H CB 1.026 30.858 29.762 0.116 0.000 1.517 96 H HN 0.576 nan 8.280 nan 0.000 0.554 97 I N 1.514 122.185 120.570 0.168 0.000 2.577 97 I HA 0.119 4.289 4.170 0.000 0.000 0.300 97 I C -0.301 175.837 176.117 0.036 0.000 0.990 97 I CA -0.882 60.465 61.300 0.079 0.000 1.283 97 I CB 1.383 39.397 38.000 0.024 0.000 1.411 97 I HN 0.208 nan 8.210 nan 0.000 0.515 98 V N 6.188 126.087 119.914 -0.025 0.000 2.372 98 V HA 0.239 4.359 4.120 0.000 0.000 0.261 98 V C 0.434 176.467 176.094 -0.102 0.000 1.055 98 V CA -0.803 61.441 62.300 -0.094 0.000 0.930 98 V CB -0.005 31.691 31.823 -0.211 0.000 1.031 98 V HN 0.584 nan 8.190 nan 0.000 0.479 99 R N 3.563 124.018 120.500 -0.074 0.000 2.491 99 R HA 0.398 4.738 4.340 0.000 0.000 0.283 99 R C 1.310 177.577 176.300 -0.055 0.000 1.072 99 R CA 0.673 56.749 56.100 -0.039 0.000 1.048 99 R CB 0.433 30.734 30.300 0.002 0.000 0.983 99 R HN 1.123 nan 8.270 nan 0.000 0.450 100 G N 0.676 109.450 108.800 -0.043 0.000 2.176 100 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 100 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 100 G C -0.284 174.559 174.900 -0.094 0.000 0.986 100 G CA -0.049 45.020 45.100 -0.051 0.000 0.643 100 G HN 0.427 nan 8.290 nan 0.000 0.522 101 V N 0.417 120.238 119.914 -0.155 0.000 2.525 101 V HA 0.750 4.870 4.120 0.000 0.000 0.299 101 V C 0.599 176.581 176.094 -0.188 0.000 1.034 101 V CA -0.436 61.694 62.300 -0.283 0.000 0.863 101 V CB 0.382 31.852 31.823 -0.588 0.000 0.999 101 V HN 0.666 nan 8.190 nan 0.000 0.423 102 Y N 1.321 121.604 120.300 -0.029 0.000 2.921 102 Y HA -0.303 4.247 4.550 0.000 0.000 0.464 102 Y C 0.966 176.861 175.900 -0.008 0.000 1.214 102 Y CA 0.171 58.261 58.100 -0.017 0.000 2.443 102 Y CB -0.838 37.614 38.460 -0.015 0.000 1.250 102 Y HN 0.573 nan 8.280 nan 0.000 0.635 103 D N 1.969 122.495 120.400 0.211 0.000 2.332 103 D HA 0.330 4.970 4.640 0.000 0.000 0.244 103 D C -0.087 176.260 176.300 0.079 0.000 1.136 103 D CA 1.116 55.179 54.000 0.106 0.000 0.884 103 D CB -0.111 40.739 40.800 0.083 0.000 0.906 103 D HN 0.493 nan 8.370 nan 0.000 0.520 104 A N 0.572 123.438 122.820 0.076 0.000 2.332 104 A HA 0.669 4.989 4.320 0.000 0.000 0.300 104 A C -0.155 177.444 177.584 0.025 0.000 1.153 104 A CA -0.626 51.439 52.037 0.045 0.000 0.764 104 A CB 1.343 20.366 19.000 0.038 0.000 1.174 104 A HN 0.102 nan 8.150 nan 0.000 0.467 105 A N 1.785 124.620 122.820 0.025 0.000 2.269 105 A HA 0.825 5.145 4.320 0.000 0.000 0.319 105 A C 0.740 178.340 177.584 0.027 0.000 1.110 105 A CA 0.017 52.066 52.037 0.019 0.000 0.847 105 A CB 0.550 19.560 19.000 0.016 0.000 1.161 105 A HN 1.690 nan 8.150 nan 0.000 0.497 106 G N -0.619 108.198 108.800 0.028 0.000 2.527 106 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 106 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 106 G C -0.021 174.913 174.900 0.057 0.000 1.231 106 G CA -0.390 44.741 45.100 0.051 0.000 0.838 106 G HN 0.931 nan 8.290 nan 0.000 0.570 107 V N 1.666 121.632 119.914 0.086 0.000 2.539 107 V HA -0.035 4.085 4.120 0.000 0.000 0.300 107 V C 1.131 177.241 176.094 0.026 0.000 1.019 107 V CA 0.291 62.627 62.300 0.061 0.000 1.160 107 V CB -0.068 31.789 31.823 0.058 0.000 0.901 107 V HN 0.796 nan 8.190 nan 0.000 0.481 108 K N 3.836 124.246 120.400 0.017 0.000 2.276 108 K HA 0.084 4.404 4.320 0.000 0.000 0.259 108 K C 0.809 177.406 176.600 -0.005 0.000 1.001 108 K CA 0.045 56.335 56.287 0.006 0.000 0.927 108 K CB 0.319 32.821 32.500 0.004 0.000 0.969 108 K HN 0.817 nan 8.250 nan 0.000 0.490 109 D N -0.431 119.965 120.400 -0.008 0.000 2.429 109 D HA -0.212 4.428 4.640 0.000 0.000 0.162 109 D C -0.381 175.904 176.300 -0.024 0.000 1.615 109 D CA 1.306 55.297 54.000 -0.014 0.000 1.630 109 D CB -0.750 40.041 40.800 -0.014 0.000 1.347 109 D HN 0.593 nan 8.370 nan 0.000 0.454 110 R N 1.953 122.432 120.500 -0.034 0.000 2.504 110 R HA -0.102 4.238 4.340 0.000 0.000 0.302 110 R C 1.062 177.336 176.300 -0.044 0.000 0.893 110 R CA 0.892 56.957 56.100 -0.059 0.000 1.138 110 R CB 0.355 30.613 30.300 -0.071 0.000 0.880 110 R HN 0.083 nan 8.270 nan 0.000 0.415 111 K N 3.608 123.977 120.400 -0.051 0.000 2.240 111 K HA 0.132 4.452 4.320 0.000 0.000 0.202 111 K C 0.422 177.001 176.600 -0.035 0.000 1.053 111 K CA 0.778 57.044 56.287 -0.035 0.000 0.973 111 K CB 0.063 32.546 32.500 -0.029 0.000 0.924 111 K HN 0.465 nan 8.250 nan 0.000 0.477 112 K N 1.128 121.497 120.400 -0.052 0.000 2.731 112 K HA 0.154 4.474 4.320 0.000 0.000 0.284 112 K C 0.065 176.643 176.600 -0.037 0.000 1.027 112 K CA -0.105 56.157 56.287 -0.042 0.000 1.040 112 K CB 0.234 32.704 32.500 -0.049 0.000 1.334 112 K HN -0.097 nan 8.250 nan 0.000 0.498 113 S N 1.756 117.448 115.700 -0.014 0.000 3.488 113 S HA -0.180 4.290 4.470 0.000 0.000 0.136 113 S C 0.775 175.416 174.600 0.067 0.000 0.308 113 S CA 0.508 58.730 58.200 0.037 0.000 1.449 113 S CB -0.840 62.403 63.200 0.073 0.000 0.940 113 S HN 0.420 nan 8.310 nan 0.000 0.252 114 R N 1.097 121.627 120.500 0.051 0.000 2.127 114 R HA -0.012 4.328 4.340 0.000 0.000 0.217 114 R C 2.617 178.979 176.300 0.102 0.000 1.074 114 R CA 0.918 57.058 56.100 0.068 0.000 0.991 114 R CB -0.330 29.989 30.300 0.032 0.000 0.895 114 R HN 0.539 nan 8.270 nan 0.000 0.450 115 S N 1.338 117.086 115.700 0.079 0.000 2.392 115 S HA -0.163 4.307 4.470 0.000 0.000 0.225 115 S C 0.456 175.102 174.600 0.076 0.000 1.041 115 S CA 1.392 59.627 58.200 0.059 0.000 1.100 115 S CB -0.071 63.156 63.200 0.045 0.000 1.029 115 S HN 0.183 nan 8.310 nan 0.000 0.424 116 K N 0.201 120.671 120.400 0.117 0.000 2.382 116 K HA 0.119 4.439 4.320 0.000 0.000 0.275 116 K C -0.473 176.283 176.600 0.259 0.000 1.009 116 K CA 0.334 56.662 56.287 0.068 0.000 0.970 116 K CB -0.013 32.538 32.500 0.085 0.000 0.934 116 K HN 0.512 nan 8.250 nan 0.000 0.479 117 Y N -0.836 119.464 120.300 -0.001 0.000 4.134 117 Y HA -0.192 4.358 4.550 0.000 0.000 0.234 117 Y C 0.998 176.892 175.900 -0.010 0.000 1.200 117 Y CA 0.441 58.541 58.100 -0.001 0.000 1.958 117 Y CB -2.474 35.990 38.460 0.006 0.000 1.605 117 Y HN 1.039 nan 8.280 nan 0.000 0.690 118 G N 1.573 110.422 108.800 0.082 0.000 1.980 118 G HA2 -0.096 3.864 3.960 0.000 0.000 0.241 118 G HA3 -0.096 3.864 3.960 0.000 0.000 0.241 118 G C 0.361 175.289 174.900 0.046 0.000 0.728 118 G CA 1.218 46.342 45.100 0.039 0.000 0.968 118 G HN 0.466 nan 8.290 nan 0.000 0.377 119 T N 1.321 115.911 114.554 0.059 0.000 2.929 119 T HA 0.425 4.775 4.350 0.000 0.000 0.284 119 T C 1.309 176.022 174.700 0.022 0.000 1.014 119 T CA -0.870 61.252 62.100 0.037 0.000 1.051 119 T CB 1.965 70.853 68.868 0.032 0.000 1.028 119 T HN 0.168 nan 8.240 nan 0.000 0.485 120 K N 1.609 122.018 120.400 0.014 0.000 2.046 120 K HA 0.146 4.466 4.320 0.000 0.000 0.197 120 K C 0.359 176.963 176.600 0.008 0.000 1.038 120 K CA 0.682 56.975 56.287 0.009 0.000 1.022 120 K CB -0.149 32.355 32.500 0.006 0.000 1.283 120 K HN 0.492 nan 8.250 nan 0.000 0.496 121 K N 1.347 121.750 120.400 0.005 0.000 2.739 121 K HA 0.186 4.506 4.320 0.000 0.000 0.288 121 K C -2.681 173.920 176.600 0.001 0.000 1.142 121 K CA -0.943 55.346 56.287 0.003 0.000 1.060 121 K CB 0.666 33.168 32.500 0.004 0.000 1.338 121 K HN 0.136 nan 8.250 nan 0.000 0.514 122 P HA 0.150 nan 4.420 nan 0.000 0.272 122 P C -0.825 176.474 177.300 -0.001 0.000 1.243 122 P CA -0.320 62.779 63.100 -0.002 0.000 0.803 122 P CB 0.685 32.383 31.700 -0.004 0.000 0.974 123 K N -0.561 119.838 120.400 -0.001 0.000 2.349 123 K HA 0.248 4.568 4.320 0.000 0.000 0.243 123 K C -0.498 176.102 176.600 -0.001 0.000 1.058 123 K CA -0.614 55.672 56.287 -0.001 0.000 0.871 123 K CB 0.819 33.319 32.500 -0.000 0.000 1.337 123 K HN 0.229 nan 8.250 nan 0.000 0.469 124 E N 1.177 121.377 120.200 -0.001 0.000 1.774 124 E HA 0.203 4.553 4.350 0.000 0.000 0.265 124 E C -0.813 175.787 176.600 -0.001 0.000 1.207 124 E CA -0.090 56.310 56.400 -0.001 0.000 1.054 124 E CB -0.395 29.304 29.700 -0.001 0.000 1.074 124 E HN 0.500 nan 8.360 nan 0.000 0.433 125 A N 1.934 124.753 122.820 -0.002 0.000 2.260 125 A HA 0.726 5.046 4.320 0.000 0.000 0.308 125 A C 0.022 177.605 177.584 -0.002 0.000 1.254 125 A CA 0.128 52.164 52.037 -0.002 0.000 0.874 125 A CB 0.754 19.753 19.000 -0.002 0.000 1.153 125 A HN 0.564 nan 8.150 nan 0.000 0.527 126 A N 0.000 122.819 122.820 -0.002 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486