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 1hr0_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.402 113.152 114.554 -0.001 0.000 2.813 6 T HA 0.250 4.600 4.350 0.000 0.000 0.297 6 T C 1.251 175.950 174.700 -0.001 0.000 1.036 6 T CA -0.612 61.488 62.100 -0.001 0.000 1.044 6 T CB 0.446 69.314 68.868 -0.001 0.000 0.993 6 T HN 0.253 nan 8.240 nan 0.000 0.535 7 I N 1.658 122.227 120.570 -0.001 0.000 2.179 7 I HA -0.111 4.059 4.170 0.000 0.000 0.242 7 I C 2.549 178.666 176.117 -0.001 0.000 1.088 7 I CA 1.490 62.789 61.300 -0.001 0.000 1.357 7 I CB -1.730 36.270 38.000 -0.001 0.000 1.051 7 I HN 0.836 nan 8.210 nan 0.000 0.409 8 N N 0.900 119.599 118.700 -0.001 0.000 2.094 8 N HA -0.250 4.490 4.740 0.000 0.000 0.191 8 N C 1.850 177.360 175.510 -0.001 0.000 1.023 8 N CA 1.652 54.701 53.050 -0.001 0.000 0.857 8 N CB -0.025 38.462 38.487 -0.001 0.000 1.013 8 N HN 0.396 nan 8.380 nan 0.000 0.426 9 Q N -0.262 119.538 119.800 -0.001 0.000 2.050 9 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 9 Q C 2.211 178.210 176.000 -0.001 0.000 0.980 9 Q CA 1.300 57.102 55.803 -0.001 0.000 0.840 9 Q CB -0.199 28.539 28.738 -0.001 0.000 0.898 9 Q HN 0.437 nan 8.270 nan 0.000 0.424 10 L N 0.082 121.304 121.223 -0.001 0.000 1.990 10 L HA -0.247 4.093 4.340 0.000 0.000 0.213 10 L C 2.403 179.272 176.870 -0.001 0.000 1.072 10 L CA 1.108 55.948 54.840 -0.001 0.000 0.755 10 L CB -0.666 41.393 42.059 -0.001 0.000 0.889 10 L HN 0.131 nan 8.230 nan 0.000 0.432 11 V N -0.434 119.479 119.914 -0.001 0.000 2.324 11 V HA -0.323 3.797 4.120 0.000 0.000 0.250 11 V C 2.578 178.672 176.094 -0.001 0.000 1.060 11 V CA 1.847 64.147 62.300 -0.001 0.000 1.042 11 V CB -0.801 31.021 31.823 -0.001 0.000 0.650 11 V HN 0.425 nan 8.190 nan 0.000 0.450 12 R N 0.265 120.764 120.500 -0.001 0.000 2.055 12 R HA -0.069 4.271 4.340 0.000 0.000 0.228 12 R C 2.380 178.680 176.300 -0.000 0.000 1.143 12 R CA 1.503 57.603 56.100 -0.000 0.000 0.945 12 R CB -0.245 30.055 30.300 -0.000 0.000 0.841 12 R HN 0.488 nan 8.270 nan 0.000 0.429 13 K N -0.636 119.764 120.400 -0.000 0.000 2.276 13 K HA 0.164 4.484 4.320 0.000 0.000 0.198 13 K C 0.774 177.374 176.600 -0.001 0.000 1.052 13 K CA 0.453 56.739 56.287 -0.000 0.000 0.984 13 K CB 0.546 33.046 32.500 -0.000 0.000 0.836 13 K HN 0.308 nan 8.250 nan 0.000 0.490 14 G N 2.208 111.008 108.800 -0.001 0.000 2.888 14 G HA2 -0.243 3.717 3.960 0.000 0.000 0.441 14 G HA3 -0.243 3.717 3.960 0.000 0.000 0.441 14 G C -0.836 174.064 174.900 -0.001 0.000 1.461 14 G CA -0.692 44.408 45.100 -0.001 0.000 0.897 14 G HN 0.071 nan 8.290 nan 0.000 0.547 15 R N 0.421 120.921 120.500 -0.001 0.000 2.560 15 R HA 0.394 4.734 4.340 0.000 0.000 0.270 15 R C 0.554 176.853 176.300 -0.002 0.000 1.074 15 R CA -0.299 55.800 56.100 -0.002 0.000 1.140 15 R CB 0.894 31.193 30.300 -0.002 0.000 1.073 15 R HN 0.790 nan 8.270 nan 0.000 0.527 16 E N 2.300 122.499 120.200 -0.002 0.000 2.113 16 E HA 0.116 4.466 4.350 0.000 0.000 0.273 16 E C -0.713 175.886 176.600 -0.002 0.000 0.924 16 E CA -0.676 55.724 56.400 -0.001 0.000 0.764 16 E CB 0.780 30.480 29.700 -0.001 0.000 1.104 16 E HN 0.104 nan 8.360 nan 0.000 0.406 17 K N 2.516 122.914 120.400 -0.002 0.000 2.448 17 K HA 0.098 4.418 4.320 0.000 0.000 0.278 17 K C -0.199 176.399 176.600 -0.003 0.000 1.009 17 K CA -0.195 56.090 56.287 -0.003 0.000 0.995 17 K CB 1.164 33.662 32.500 -0.003 0.000 0.917 17 K HN 0.371 nan 8.250 nan 0.000 0.481 18 V N 4.193 124.105 119.914 -0.004 0.000 2.715 18 V HA 0.053 4.173 4.120 0.000 0.000 0.299 18 V C 0.817 176.908 176.094 -0.004 0.000 1.054 18 V CA -0.064 62.233 62.300 -0.004 0.000 1.077 18 V CB 0.403 32.223 31.823 -0.006 0.000 0.972 18 V HN 0.580 nan 8.190 nan 0.000 0.484 19 R N 4.002 124.500 120.500 -0.004 0.000 2.229 19 R HA 0.395 4.735 4.340 0.000 0.000 0.332 19 R C -0.423 175.874 176.300 -0.005 0.000 0.989 19 R CA -0.633 55.465 56.100 -0.003 0.000 0.842 19 R CB 1.221 31.520 30.300 -0.001 0.000 1.119 19 R HN 0.617 nan 8.270 nan 0.000 0.456 20 K N 2.640 123.036 120.400 -0.007 0.000 2.237 20 K HA 0.159 4.479 4.320 0.000 0.000 0.270 20 K C -0.215 176.380 176.600 -0.008 0.000 1.015 20 K CA -0.017 56.264 56.287 -0.010 0.000 0.949 20 K CB 0.932 33.423 32.500 -0.014 0.000 0.976 20 K HN 0.250 nan 8.250 nan 0.000 0.472 21 K N 1.515 121.910 120.400 -0.009 0.000 2.394 21 K HA 0.123 4.443 4.320 0.000 0.000 0.260 21 K C -0.464 176.129 176.600 -0.012 0.000 0.967 21 K CA -0.418 55.865 56.287 -0.005 0.000 0.855 21 K CB 1.883 34.383 32.500 -0.001 0.000 1.101 21 K HN 0.483 nan 8.250 nan 0.000 0.433 22 S N 2.090 117.783 115.700 -0.011 0.000 2.558 22 S HA -0.037 4.433 4.470 0.000 0.000 0.291 22 S C 0.412 174.997 174.600 -0.025 0.000 1.306 22 S CA 0.364 58.552 58.200 -0.021 0.000 1.056 22 S CB 0.324 63.514 63.200 -0.016 0.000 0.836 22 S HN 0.554 nan 8.310 nan 0.000 0.504 23 K N 2.781 123.153 120.400 -0.047 0.000 2.514 23 K HA 0.296 4.616 4.320 0.000 0.000 0.207 23 K C -1.034 175.497 176.600 -0.114 0.000 1.035 23 K CA -0.076 56.170 56.287 -0.068 0.000 1.113 23 K CB 0.859 33.312 32.500 -0.079 0.000 0.846 23 K HN 0.373 nan 8.250 nan 0.000 0.491 24 V N 2.044 121.915 119.914 -0.072 0.000 2.791 24 V HA 0.144 4.264 4.120 0.000 0.000 0.258 24 V C -2.727 173.406 176.094 0.064 0.000 0.875 24 V CA -1.102 61.171 62.300 -0.046 0.000 0.922 24 V CB 1.423 33.208 31.823 -0.062 0.000 1.034 24 V HN 0.012 nan 8.190 nan 0.000 0.492 25 P HA 0.188 nan 4.420 nan 0.000 0.231 25 P C 0.819 177.933 177.300 -0.309 0.000 1.756 25 P CA 0.231 63.253 63.100 -0.130 0.000 0.990 25 P CB 0.251 31.866 31.700 -0.141 0.000 1.973 26 A N 1.897 124.660 122.820 -0.096 0.000 2.324 26 A HA 0.140 4.460 4.320 0.000 0.000 0.240 26 A C 0.796 178.269 177.584 -0.184 0.000 1.347 26 A CA -0.148 51.814 52.037 -0.125 0.000 1.036 26 A CB -1.417 17.594 19.000 0.019 0.000 0.917 26 A HN 0.413 nan 8.150 nan 0.000 0.519 27 L N -1.312 119.713 121.223 -0.329 0.000 3.822 27 L HA -0.350 3.990 4.340 0.000 0.000 0.327 27 L C 0.939 177.758 176.870 -0.085 0.000 1.211 27 L CA 1.985 56.691 54.840 -0.222 0.000 1.336 27 L CB -0.347 41.616 42.059 -0.160 0.000 1.407 27 L HN 0.708 nan 8.230 nan 0.000 0.584 28 K N 0.508 120.890 120.400 -0.030 0.000 3.082 28 K HA -0.217 4.103 4.320 0.000 0.000 0.246 28 K C 0.957 177.543 176.600 -0.022 0.000 0.842 28 K CA 0.864 57.145 56.287 -0.010 0.000 0.612 28 K CB -2.314 30.189 32.500 0.003 0.000 1.403 28 K HN 1.195 nan 8.250 nan 0.000 0.484 29 G N -0.045 108.733 108.800 -0.036 0.000 2.467 29 G HA2 -0.265 3.695 3.960 0.000 0.000 0.302 29 G HA3 -0.265 3.695 3.960 0.000 0.000 0.302 29 G C 0.387 175.258 174.900 -0.047 0.000 0.930 29 G CA 0.429 45.504 45.100 -0.041 0.000 1.008 29 G HN 0.773 nan 8.290 nan 0.000 0.512 30 A N -0.281 122.513 122.820 -0.044 0.000 2.346 30 A HA 0.693 5.013 4.320 0.000 0.000 0.252 30 A C -0.016 177.504 177.584 -0.107 0.000 1.089 30 A CA -0.378 51.633 52.037 -0.043 0.000 0.797 30 A CB 0.590 19.588 19.000 -0.003 0.000 1.047 30 A HN 0.187 nan 8.150 nan 0.000 0.494 31 P HA 0.186 nan 4.420 nan 0.000 0.226 31 P C -0.570 176.250 177.300 -0.800 0.000 1.161 31 P CA 0.918 63.728 63.100 -0.483 0.000 0.804 31 P CB 0.125 31.539 31.700 -0.477 0.000 0.829 32 F N -1.967 117.995 119.950 0.021 0.000 2.686 32 F HA 0.606 5.133 4.527 0.000 0.000 0.311 32 F C -0.027 175.788 175.800 0.025 0.000 1.128 32 F CA -1.017 57.000 58.000 0.028 0.000 0.946 32 F CB 1.658 40.670 39.000 0.020 0.000 1.336 32 F HN -0.507 nan 8.300 nan 0.000 0.457 33 R N 1.036 121.678 120.500 0.236 0.000 2.548 33 R HA 0.619 4.959 4.340 0.000 0.000 0.280 33 R C -1.470 174.908 176.300 0.129 0.000 1.061 33 R CA -0.882 55.294 56.100 0.127 0.000 0.915 33 R CB 1.823 32.138 30.300 0.025 0.000 1.210 33 R HN 0.798 nan 8.270 nan 0.000 0.442 34 R N 1.984 122.566 120.500 0.138 0.000 2.486 34 R HA 0.855 5.195 4.340 0.000 0.000 0.286 34 R C -0.474 175.853 176.300 0.045 0.000 0.999 34 R CA -0.414 55.774 56.100 0.147 0.000 0.993 34 R CB 1.858 32.282 30.300 0.206 0.000 1.084 34 R HN 0.627 nan 8.270 nan 0.000 0.487 35 G N 0.647 109.465 108.800 0.031 0.000 2.782 35 G HA2 0.534 4.494 3.960 0.000 0.000 0.304 35 G HA3 0.534 4.494 3.960 0.000 0.000 0.304 35 G C -1.616 173.283 174.900 -0.002 0.000 1.315 35 G CA -0.758 44.343 45.100 0.002 0.000 0.791 35 G HN 0.457 nan 8.290 nan 0.000 0.519 36 V N -0.483 119.435 119.914 0.006 0.000 2.735 36 V HA 0.402 4.522 4.120 0.000 0.000 0.310 36 V C -0.052 176.058 176.094 0.026 0.000 1.061 36 V CA -0.731 61.581 62.300 0.019 0.000 0.913 36 V CB 1.604 33.446 31.823 0.032 0.000 1.005 36 V HN 0.946 nan 8.190 nan 0.000 0.428 37 C N 2.805 122.119 119.300 0.023 0.000 2.644 37 C HA 0.332 4.792 4.460 0.000 0.000 0.417 37 C C 1.870 176.868 174.990 0.014 0.000 1.304 37 C CA 0.044 59.066 59.018 0.008 0.000 2.035 37 C CB 0.359 28.092 27.740 -0.012 0.000 2.673 37 C HN 1.054 nan 8.230 nan 0.000 0.602 38 T N 1.027 115.587 114.554 0.010 0.000 3.071 38 T HA 0.166 4.516 4.350 0.000 0.000 0.239 38 T C 0.183 174.882 174.700 -0.003 0.000 0.997 38 T CA 0.634 62.745 62.100 0.019 0.000 1.134 38 T CB 0.248 69.130 68.868 0.023 0.000 0.928 38 T HN 0.642 nan 8.240 nan 0.000 0.453 39 V N 0.544 120.453 119.914 -0.008 0.000 2.851 39 V HA 0.565 4.685 4.120 0.000 0.000 0.307 39 V C -0.672 175.414 176.094 -0.014 0.000 1.129 39 V CA -1.040 61.253 62.300 -0.012 0.000 0.932 39 V CB 2.209 34.031 31.823 -0.002 0.000 1.024 39 V HN -0.110 nan 8.190 nan 0.000 0.426 40 V N 3.875 123.784 119.914 -0.009 0.000 2.412 40 V HA 0.324 4.444 4.120 0.000 0.000 0.270 40 V C 0.942 177.045 176.094 0.016 0.000 1.169 40 V CA -0.059 62.243 62.300 0.004 0.000 1.319 40 V CB 0.079 31.936 31.823 0.057 0.000 1.467 40 V HN 0.920 nan 8.190 nan 0.000 0.535 41 R N 0.956 121.456 120.500 -0.001 0.000 3.074 41 R HA 0.364 4.704 4.340 0.000 0.000 0.193 41 R C -0.165 176.138 176.300 0.005 0.000 0.992 41 R CA 0.322 56.425 56.100 0.006 0.000 1.177 41 R CB 0.476 30.779 30.300 0.005 0.000 0.860 41 R HN 0.455 nan 8.270 nan 0.000 0.490 42 T N -0.136 114.423 114.554 0.007 0.000 3.012 42 T HA 0.426 4.776 4.350 0.000 0.000 0.330 42 T C -1.588 173.123 174.700 0.018 0.000 1.321 42 T CA -0.624 61.482 62.100 0.010 0.000 1.067 42 T CB 1.978 70.859 68.868 0.020 0.000 1.235 42 T HN 0.241 nan 8.240 nan 0.000 0.479 43 V N 2.250 122.181 119.914 0.027 0.000 2.962 43 V HA 0.720 4.840 4.120 0.000 0.000 0.313 43 V C 0.241 176.359 176.094 0.041 0.000 1.099 43 V CA -0.975 61.346 62.300 0.035 0.000 0.971 43 V CB 2.485 34.333 31.823 0.042 0.000 1.028 43 V HN 1.106 nan 8.190 nan 0.000 0.430 44 T N 1.978 116.552 114.554 0.034 0.000 2.889 44 T HA 0.582 4.932 4.350 0.000 0.000 0.291 44 T C -2.425 172.295 174.700 0.034 0.000 0.995 44 T CA -1.609 60.511 62.100 0.032 0.000 1.092 44 T CB 1.403 70.286 68.868 0.024 0.000 0.954 44 T HN 0.419 nan 8.240 nan 0.000 0.506 45 P HA 0.231 nan 4.420 nan 0.000 0.278 45 P C 0.152 177.463 177.300 0.019 0.000 1.270 45 P CA -0.656 62.461 63.100 0.027 0.000 0.800 45 P CB 0.514 32.228 31.700 0.024 0.000 1.142 46 K N -0.093 120.315 120.400 0.013 0.000 2.651 46 K HA 0.197 4.517 4.320 0.000 0.000 0.283 46 K C 1.433 178.038 176.600 0.008 0.000 1.018 46 K CA -0.494 55.799 56.287 0.010 0.000 1.127 46 K CB 0.112 32.615 32.500 0.006 0.000 1.501 46 K HN 0.093 nan 8.250 nan 0.000 0.608 47 K N -0.253 120.150 120.400 0.006 0.000 2.163 47 K HA -0.228 4.092 4.320 0.000 0.000 0.222 47 K C -0.989 175.614 176.600 0.005 0.000 0.990 47 K CA 2.448 58.738 56.287 0.005 0.000 0.959 47 K CB -0.918 31.583 32.500 0.002 0.000 0.882 47 K HN 0.525 nan 8.250 nan 0.000 0.472 48 P HA 0.223 nan 4.420 nan 0.000 0.320 48 P C -1.104 176.200 177.300 0.006 0.000 1.517 48 P CA -0.059 63.043 63.100 0.005 0.000 1.347 48 P CB 0.490 32.192 31.700 0.003 0.000 1.624 49 N N -0.375 118.330 118.700 0.008 0.000 2.404 49 N HA 0.487 5.227 4.740 0.000 0.000 0.297 49 N C -1.116 174.403 175.510 0.014 0.000 1.163 49 N CA -0.449 52.607 53.050 0.011 0.000 0.864 49 N CB 1.582 40.075 38.487 0.010 0.000 1.247 49 N HN -0.162 nan 8.380 nan 0.000 0.510 50 S N 0.528 116.238 115.700 0.017 0.000 2.541 50 S HA 0.888 5.358 4.470 0.000 0.000 0.280 50 S C -1.513 173.102 174.600 0.025 0.000 1.112 50 S CA -0.170 58.042 58.200 0.019 0.000 0.925 50 S CB 1.320 64.529 63.200 0.016 0.000 1.067 50 S HN 0.842 nan 8.310 nan 0.000 0.479 51 A N 2.717 125.554 122.820 0.029 0.000 2.450 51 A HA 0.379 4.699 4.320 0.000 0.000 0.300 51 A C -2.268 175.341 177.584 0.041 0.000 0.936 51 A CA -0.804 51.254 52.037 0.036 0.000 0.570 51 A CB -0.141 18.887 19.000 0.045 0.000 1.440 51 A HN 0.874 nan 8.150 nan 0.000 0.490 52 L N 1.214 122.464 121.223 0.045 0.000 2.506 52 L HA 0.419 4.759 4.340 0.000 0.000 0.247 52 L C 0.115 177.018 176.870 0.056 0.000 1.141 52 L CA -0.725 54.141 54.840 0.043 0.000 0.973 52 L CB 0.738 42.816 42.059 0.032 0.000 1.319 52 L HN 0.627 nan 8.230 nan 0.000 0.455 53 R N 1.420 121.969 120.500 0.082 0.000 2.538 53 R HA 0.086 4.426 4.340 0.000 0.000 0.282 53 R C -0.199 176.104 176.300 0.004 0.000 1.009 53 R CA 0.024 56.197 56.100 0.122 0.000 1.063 53 R CB -0.011 30.443 30.300 0.256 0.000 0.945 53 R HN 0.108 nan 8.270 nan 0.000 0.414 54 K N 1.820 122.138 120.400 -0.137 0.000 2.297 54 K HA 0.327 4.647 4.320 0.000 0.000 0.286 54 K C -0.433 175.938 176.600 -0.382 0.000 1.053 54 K CA -0.179 55.972 56.287 -0.228 0.000 0.940 54 K CB 0.958 33.303 32.500 -0.259 0.000 1.019 54 K HN 0.265 nan 8.250 nan 0.000 0.475 55 V N 0.354 120.134 119.914 -0.223 0.000 3.164 55 V HA 0.923 5.043 4.120 0.000 0.000 0.313 55 V C -0.942 175.066 176.094 -0.143 0.000 1.188 55 V CA -1.284 60.911 62.300 -0.174 0.000 1.058 55 V CB 2.126 33.922 31.823 -0.045 0.000 1.110 55 V HN 0.717 nan 8.190 nan 0.000 0.453 56 A N 0.992 123.760 122.820 -0.087 0.000 2.512 56 A HA 0.664 4.984 4.320 0.000 0.000 0.294 56 A C -1.093 176.481 177.584 -0.017 0.000 1.054 56 A CA -0.766 51.236 52.037 -0.058 0.000 0.756 56 A CB 1.444 20.394 19.000 -0.084 0.000 1.293 56 A HN 0.530 nan 8.150 nan 0.000 0.395 57 K N 1.139 121.536 120.400 -0.005 0.000 2.298 57 K HA 0.540 4.860 4.320 0.000 0.000 0.280 57 K C -0.496 176.107 176.600 0.005 0.000 1.032 57 K CA -0.118 56.175 56.287 0.009 0.000 0.958 57 K CB 1.461 33.970 32.500 0.014 0.000 0.978 57 K HN 0.487 nan 8.250 nan 0.000 0.472 58 V N 2.752 122.668 119.914 0.004 0.000 2.638 58 V HA 0.304 4.424 4.120 0.000 0.000 0.306 58 V C -0.239 175.857 176.094 0.003 0.000 1.052 58 V CA -1.074 61.225 62.300 -0.002 0.000 0.885 58 V CB 1.940 33.751 31.823 -0.019 0.000 0.999 58 V HN 0.606 nan 8.190 nan 0.000 0.424 59 R N 4.481 124.988 120.500 0.012 0.000 2.205 59 R HA 0.456 4.796 4.340 0.000 0.000 0.342 59 R C -0.724 175.585 176.300 0.015 0.000 1.058 59 R CA -0.252 55.859 56.100 0.018 0.000 0.904 59 R CB 0.063 30.375 30.300 0.020 0.000 1.089 59 R HN 0.539 nan 8.270 nan 0.000 0.471 60 L N 3.203 124.441 121.223 0.024 0.000 2.453 60 L HA 0.183 4.523 4.340 0.000 0.000 0.261 60 L C 1.590 178.481 176.870 0.035 0.000 1.179 60 L CA 0.430 55.282 54.840 0.020 0.000 0.813 60 L CB 1.178 43.245 42.059 0.013 0.000 1.110 60 L HN 0.894 nan 8.230 nan 0.000 0.466 61 T N -3.521 111.049 114.554 0.027 0.000 3.085 61 T HA -0.086 4.264 4.350 0.000 0.000 0.263 61 T C 1.460 176.191 174.700 0.051 0.000 1.127 61 T CA 0.779 62.895 62.100 0.028 0.000 1.103 61 T CB -0.173 68.707 68.868 0.018 0.000 0.921 61 T HN 0.619 nan 8.240 nan 0.000 0.510 62 S N 0.329 116.070 115.700 0.069 0.000 2.607 62 S HA 0.415 4.885 4.470 0.000 0.000 0.224 62 S C 1.999 176.740 174.600 0.235 0.000 0.969 62 S CA 0.437 58.706 58.200 0.115 0.000 0.927 62 S CB -0.750 62.474 63.200 0.040 0.000 0.772 62 S HN 1.071 nan 8.310 nan 0.000 0.533 63 G N -0.055 108.843 108.800 0.164 0.000 2.317 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 63 G C -0.022 174.945 174.900 0.112 0.000 1.042 63 G CA 0.079 45.248 45.100 0.114 0.000 0.623 63 G HN 0.518 nan 8.290 nan 0.000 0.509 64 Y N 1.478 121.769 120.300 -0.015 0.000 2.385 64 Y HA 0.530 5.080 4.550 0.000 0.000 0.346 64 Y C 0.728 176.609 175.900 -0.030 0.000 1.270 64 Y CA 0.031 58.121 58.100 -0.018 0.000 1.472 64 Y CB 0.520 38.967 38.460 -0.021 0.000 1.354 64 Y HN 0.224 nan 8.280 nan 0.000 0.611 65 E N 0.793 121.070 120.200 0.129 0.000 2.325 65 E HA 0.487 4.837 4.350 0.000 0.000 0.248 65 E C -1.279 175.360 176.600 0.064 0.000 0.912 65 E CA -0.516 55.921 56.400 0.061 0.000 0.782 65 E CB 1.142 30.862 29.700 0.033 0.000 1.264 65 E HN 0.407 nan 8.360 nan 0.000 0.417 66 V N -0.681 119.249 119.914 0.026 0.000 3.103 66 V HA 0.702 4.822 4.120 0.000 0.000 0.318 66 V C 0.069 176.188 176.094 0.041 0.000 1.114 66 V CA -0.915 61.410 62.300 0.043 0.000 1.020 66 V CB 2.102 33.930 31.823 0.008 0.000 1.085 66 V HN 0.416 nan 8.190 nan 0.000 0.446 67 T N 2.243 116.858 114.554 0.101 0.000 2.744 67 T HA 0.749 5.099 4.350 0.000 0.000 0.291 67 T C 0.009 174.799 174.700 0.150 0.000 0.957 67 T CA 0.299 62.457 62.100 0.096 0.000 1.002 67 T CB 0.852 69.776 68.868 0.095 0.000 0.919 67 T HN 1.301 nan 8.240 nan 0.000 0.468 68 A N 3.392 126.270 122.820 0.097 0.000 2.355 68 A HA 0.708 5.028 4.320 0.000 0.000 0.324 68 A C -1.170 176.449 177.584 0.059 0.000 1.117 68 A CA -0.791 51.326 52.037 0.132 0.000 0.785 68 A CB 0.893 19.952 19.000 0.098 0.000 1.254 68 A HN 0.816 nan 8.150 nan 0.000 0.453 69 Y N 1.496 121.742 120.300 -0.090 0.000 2.301 69 Y HA 0.592 5.142 4.550 0.000 0.000 0.325 69 Y C -0.226 175.564 175.900 -0.183 0.000 1.203 69 Y CA -0.429 57.549 58.100 -0.205 0.000 1.255 69 Y CB 0.758 38.955 38.460 -0.439 0.000 1.232 69 Y HN 0.497 nan 8.280 nan 0.000 0.501 70 I N 8.747 128.706 120.570 -1.019 0.000 2.337 70 I HA 0.273 4.443 4.170 0.000 0.000 0.285 70 I C -2.294 173.466 176.117 -0.596 0.000 1.041 70 I CA -2.112 58.812 61.300 -0.628 0.000 1.199 70 I CB 0.981 38.590 38.000 -0.650 0.000 1.370 70 I HN 0.444 nan 8.210 nan 0.000 0.470 71 P HA 0.354 nan 4.420 nan 0.000 0.274 71 P C 0.089 177.574 177.300 0.309 0.000 1.231 71 P CA 0.447 63.792 63.100 0.409 0.000 0.790 71 P CB 1.574 33.594 31.700 0.533 0.000 0.951 72 G N 1.691 110.662 108.800 0.286 0.000 2.515 72 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 72 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 72 G C 0.479 175.375 174.900 -0.007 0.000 1.274 72 G CA -0.487 44.628 45.100 0.025 0.000 0.874 72 G HN 0.380 nan 8.290 nan 0.000 0.631 73 E N -0.111 120.040 120.200 -0.082 0.000 2.038 73 E HA 0.075 4.425 4.350 0.000 0.000 0.195 73 E C 1.467 178.068 176.600 0.002 0.000 1.000 73 E CA 1.981 58.355 56.400 -0.043 0.000 0.803 73 E CB -0.125 29.532 29.700 -0.071 0.000 0.750 73 E HN 1.505 nan 8.360 nan 0.000 0.448 74 G N 1.127 109.935 108.800 0.013 0.000 2.734 74 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 74 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 74 G C -0.658 174.271 174.900 0.048 0.000 1.422 74 G CA -0.692 44.424 45.100 0.026 0.000 1.177 74 G HN 0.114 nan 8.290 nan 0.000 0.565 75 H N 0.974 120.022 119.070 -0.036 0.000 2.497 75 H HA 0.501 5.057 4.556 0.000 0.000 0.348 75 H C -0.342 174.972 175.328 -0.024 0.000 1.335 75 H CA -0.513 55.518 56.048 -0.028 0.000 1.395 75 H CB 1.600 31.337 29.762 -0.042 0.000 1.658 75 H HN 0.494 nan 8.280 nan 0.000 0.613 76 N N 0.598 119.313 118.700 0.025 0.000 2.517 76 N HA 0.130 4.870 4.740 0.000 0.000 0.285 76 N C -1.006 174.534 175.510 0.050 0.000 1.528 76 N CA -0.276 52.749 53.050 -0.041 0.000 0.892 76 N CB 0.084 38.566 38.487 -0.009 0.000 1.356 76 N HN 0.391 nan 8.380 nan 0.000 0.495 77 L N 1.004 122.361 121.223 0.223 0.000 2.265 77 L HA 0.306 4.646 4.340 0.000 0.000 0.288 77 L C 0.856 177.798 176.870 0.120 0.000 1.058 77 L CA -0.167 54.798 54.840 0.210 0.000 0.809 77 L CB 1.483 43.681 42.059 0.232 0.000 1.179 77 L HN 0.134 nan 8.230 nan 0.000 0.429 78 Q N 1.358 121.176 119.800 0.030 0.000 3.058 78 Q HA 0.269 4.609 4.340 0.000 0.000 0.200 78 Q C 0.425 176.378 176.000 -0.078 0.000 1.157 78 Q CA -0.608 55.177 55.803 -0.030 0.000 0.438 78 Q CB 0.925 29.628 28.738 -0.058 0.000 5.373 78 Q HN 0.578 nan 8.270 nan 0.000 0.311 79 E N 0.098 120.182 120.200 -0.193 0.000 2.797 79 E HA 0.007 4.357 4.350 0.000 0.000 0.315 79 E C 1.113 177.559 176.600 -0.257 0.000 0.666 79 E CA -0.023 56.178 56.400 -0.331 0.000 1.587 79 E CB -0.104 29.148 29.700 -0.747 0.000 1.775 79 E HN 0.446 nan 8.360 nan 0.000 0.522 80 H N 1.285 120.357 119.070 0.003 0.000 2.738 80 H HA -0.008 4.548 4.556 0.000 0.000 0.289 80 H C 0.121 175.447 175.328 -0.005 0.000 1.106 80 H CA 0.321 56.366 56.048 -0.004 0.000 1.225 80 H CB -1.435 28.322 29.762 -0.007 0.000 1.292 80 H HN -0.017 nan 8.280 nan 0.000 0.651 81 S N 0.189 115.906 115.700 0.028 0.000 2.448 81 S HA 0.290 4.760 4.470 0.000 0.000 0.279 81 S C 0.476 175.097 174.600 0.034 0.000 1.195 81 S CA -0.892 57.328 58.200 0.032 0.000 1.051 81 S CB 1.421 64.636 63.200 0.024 0.000 0.948 81 S HN 0.024 nan 8.310 nan 0.000 0.493 82 V N 4.310 124.235 119.914 0.018 0.000 2.655 82 V HA 0.376 4.496 4.120 0.000 0.000 0.300 82 V C 0.498 176.636 176.094 0.073 0.000 1.044 82 V CA -0.151 62.133 62.300 -0.027 0.000 1.095 82 V CB 0.866 32.589 31.823 -0.166 0.000 0.952 82 V HN 0.817 nan 8.190 nan 0.000 0.485 83 V N 5.262 125.246 119.914 0.117 0.000 3.206 83 V HA 0.612 4.732 4.120 0.000 0.000 0.305 83 V C -1.439 174.860 176.094 0.340 0.000 1.257 83 V CA -0.838 61.611 62.300 0.249 0.000 1.057 83 V CB 2.508 34.400 31.823 0.115 0.000 1.075 83 V HN 0.708 nan 8.190 nan 0.000 0.443 84 L N 4.000 125.377 121.223 0.256 0.000 2.316 84 L HA 0.632 4.972 4.340 0.000 0.000 0.280 84 L C -0.416 176.515 176.870 0.101 0.000 1.006 84 L CA 0.231 55.166 54.840 0.159 0.000 0.836 84 L CB 1.079 43.083 42.059 -0.093 0.000 1.221 84 L HN 0.536 nan 8.230 nan 0.000 0.418 85 I N 4.850 125.498 120.570 0.130 0.000 2.581 85 I HA 0.309 4.479 4.170 0.000 0.000 0.288 85 I C 1.011 177.302 176.117 0.290 0.000 1.047 85 I CA -0.068 61.320 61.300 0.147 0.000 1.374 85 I CB 0.923 38.926 38.000 0.005 0.000 1.423 85 I HN 0.725 nan 8.210 nan 0.000 0.549 86 R N 3.589 124.304 120.500 0.358 0.000 2.541 86 R HA 0.379 4.719 4.340 0.000 0.000 0.332 86 R C 0.258 176.729 176.300 0.284 0.000 0.951 86 R CA 0.051 56.418 56.100 0.445 0.000 1.136 86 R CB 0.535 31.159 30.300 0.540 0.000 1.449 86 R HN 0.794 nan 8.270 nan 0.000 0.531 87 G N -0.230 108.817 108.800 0.412 0.000 3.276 87 G HA2 0.230 4.190 3.960 0.000 0.000 0.679 87 G HA3 0.230 4.190 3.960 0.000 0.000 0.679 87 G C -0.043 174.882 174.900 0.042 0.000 0.911 87 G CA -0.306 44.918 45.100 0.208 0.000 0.797 87 G HN 0.886 nan 8.290 nan 0.000 0.503 88 G N 2.681 111.475 108.800 -0.010 0.000 1.959 88 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 88 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 88 G C -0.085 174.870 174.900 0.092 0.000 1.705 88 G CA -0.509 44.560 45.100 -0.052 0.000 0.913 88 G HN 0.687 nan 8.290 nan 0.000 0.686 89 R N -0.137 120.349 120.500 -0.024 0.000 2.840 89 R HA 0.581 4.921 4.340 0.000 0.000 0.282 89 R C -0.219 176.129 176.300 0.080 0.000 1.133 89 R CA -0.327 55.768 56.100 -0.008 0.000 1.208 89 R CB 0.840 31.106 30.300 -0.058 0.000 1.160 89 R HN 0.490 nan 8.270 nan 0.000 0.576 90 V N 1.778 121.694 119.914 0.004 0.000 2.568 90 V HA 0.042 4.162 4.120 0.000 0.000 0.276 90 V C 0.734 176.795 176.094 -0.054 0.000 1.002 90 V CA -0.641 61.623 62.300 -0.059 0.000 0.879 90 V CB 1.368 33.074 31.823 -0.194 0.000 1.040 90 V HN 0.657 nan 8.190 nan 0.000 0.457 91 K N 2.396 122.769 120.400 -0.045 0.000 2.227 91 K HA -0.236 4.084 4.320 0.000 0.000 0.208 91 K C 1.264 177.848 176.600 -0.026 0.000 1.045 91 K CA 2.358 58.625 56.287 -0.033 0.000 0.931 91 K CB 0.060 32.541 32.500 -0.030 0.000 0.721 91 K HN 0.694 nan 8.250 nan 0.000 0.469 92 D N -0.998 119.382 120.400 -0.033 0.000 2.305 92 D HA 0.061 4.701 4.640 0.000 0.000 0.206 92 D C -0.123 176.178 176.300 0.001 0.000 0.974 92 D CA 0.463 54.454 54.000 -0.015 0.000 0.871 92 D CB 0.290 41.082 40.800 -0.013 0.000 0.947 92 D HN 0.169 nan 8.370 nan 0.000 0.516 93 L N 3.060 124.283 121.223 -0.001 0.000 2.335 93 L HA 0.334 4.674 4.340 0.000 0.000 0.268 93 L C -2.345 174.539 176.870 0.023 0.000 1.037 93 L CA -1.748 53.107 54.840 0.026 0.000 0.895 93 L CB 1.458 43.551 42.059 0.058 0.000 1.266 93 L HN -0.252 nan 8.230 nan 0.000 0.439 94 P HA 0.084 nan 4.420 nan 0.000 0.272 94 P C 0.790 178.111 177.300 0.035 0.000 1.223 94 P CA 0.510 63.622 63.100 0.020 0.000 0.784 94 P CB 1.338 33.048 31.700 0.017 0.000 0.923 95 G N 0.527 109.351 108.800 0.040 0.000 2.136 95 G HA2 -0.161 3.799 3.960 0.000 0.000 0.242 95 G HA3 -0.161 3.799 3.960 0.000 0.000 0.242 95 G C -0.245 174.709 174.900 0.090 0.000 0.989 95 G CA -0.037 45.101 45.100 0.063 0.000 0.682 95 G HN 0.548 nan 8.290 nan 0.000 0.522 96 V N 0.063 120.023 119.914 0.075 0.000 2.385 96 V HA 0.462 4.582 4.120 0.000 0.000 0.277 96 V C 0.853 176.978 176.094 0.052 0.000 1.012 96 V CA -0.586 61.778 62.300 0.107 0.000 0.832 96 V CB 1.228 33.108 31.823 0.095 0.000 1.028 96 V HN 0.340 nan 8.190 nan 0.000 0.436 97 R N 2.205 122.716 120.500 0.018 0.000 2.397 97 R HA 0.336 4.676 4.340 0.000 0.000 0.241 97 R C -0.753 175.214 176.300 -0.556 0.000 0.914 97 R CA 0.283 56.169 56.100 -0.358 0.000 1.071 97 R CB 0.625 30.517 30.300 -0.680 0.000 1.116 97 R HN 0.627 nan 8.270 nan 0.000 0.524 98 Y N -1.497 118.881 120.300 0.130 0.000 2.553 98 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 98 Y C -0.012 176.041 175.900 0.255 0.000 1.019 98 Y CA -1.511 56.699 58.100 0.183 0.000 1.032 98 Y CB 0.860 39.392 38.460 0.119 0.000 1.284 98 Y HN -0.140 nan 8.280 nan 0.000 0.466 99 H N 0.629 119.855 119.070 0.259 0.000 2.559 99 H HA 0.629 5.185 4.556 0.000 0.000 0.343 99 H C -0.796 174.645 175.328 0.189 0.000 1.209 99 H CA -0.972 55.216 56.048 0.233 0.000 1.287 99 H CB 1.255 31.125 29.762 0.181 0.000 1.650 99 H HN 0.528 nan 8.280 nan 0.000 0.567 100 I N 1.609 122.314 120.570 0.224 0.000 2.339 100 I HA 0.127 4.297 4.170 0.000 0.000 0.290 100 I C -0.264 175.915 176.117 0.103 0.000 0.994 100 I CA -0.853 60.523 61.300 0.126 0.000 1.191 100 I CB 1.383 39.407 38.000 0.039 0.000 1.343 100 I HN 0.147 nan 8.210 nan 0.000 0.458 101 V N 7.648 127.596 119.914 0.057 0.000 2.557 101 V HA 0.005 4.125 4.120 0.000 0.000 0.301 101 V C 0.724 176.802 176.094 -0.026 0.000 1.026 101 V CA 0.213 62.498 62.300 -0.026 0.000 1.137 101 V CB -0.180 31.539 31.823 -0.173 0.000 0.917 101 V HN 0.642 nan 8.190 nan 0.000 0.484 102 R N 3.812 124.310 120.500 -0.003 0.000 2.255 102 R HA 0.548 4.888 4.340 0.000 0.000 0.326 102 R C 0.992 177.287 176.300 -0.007 0.000 0.986 102 R CA 0.346 56.464 56.100 0.030 0.000 0.847 102 R CB 1.330 31.703 30.300 0.121 0.000 1.111 102 R HN 1.058 nan 8.270 nan 0.000 0.452 103 G N 1.329 110.116 108.800 -0.022 0.000 2.205 103 G HA2 -0.201 3.759 3.960 0.000 0.000 0.180 103 G HA3 -0.201 3.759 3.960 0.000 0.000 0.180 103 G C -0.326 174.510 174.900 -0.105 0.000 1.004 103 G CA -0.535 44.540 45.100 -0.042 0.000 0.670 103 G HN 0.422 nan 8.290 nan 0.000 0.496 104 V N 1.115 120.934 119.914 -0.158 0.000 2.604 104 V HA 0.748 4.868 4.120 0.000 0.000 0.305 104 V C 0.915 176.888 176.094 -0.201 0.000 1.043 104 V CA -0.320 61.782 62.300 -0.328 0.000 0.888 104 V CB 0.940 32.415 31.823 -0.580 0.000 0.995 104 V HN 0.537 nan 8.190 nan 0.000 0.429 105 Y N 1.487 121.771 120.300 -0.027 0.000 2.896 105 Y HA -0.373 4.177 4.550 0.000 0.000 0.466 105 Y C 1.375 177.272 175.900 -0.004 0.000 1.196 105 Y CA 0.697 58.789 58.100 -0.014 0.000 2.514 105 Y CB -0.837 37.614 38.460 -0.014 0.000 1.231 105 Y HN 0.609 nan 8.280 nan 0.000 0.632 106 D N 0.973 121.503 120.400 0.217 0.000 2.378 106 D HA 0.173 4.813 4.640 0.000 0.000 0.227 106 D C 0.362 176.715 176.300 0.088 0.000 1.012 106 D CA 1.120 55.187 54.000 0.112 0.000 0.905 106 D CB -0.322 40.527 40.800 0.082 0.000 0.895 106 D HN 0.518 nan 8.370 nan 0.000 0.532 107 A N 0.890 123.763 122.820 0.089 0.000 2.527 107 A HA 0.569 4.889 4.320 0.000 0.000 0.313 107 A C 0.588 178.201 177.584 0.049 0.000 1.410 107 A CA -0.478 51.598 52.037 0.065 0.000 1.060 107 A CB -0.158 18.872 19.000 0.050 0.000 1.137 107 A HN 0.123 nan 8.150 nan 0.000 0.542 108 A N 2.494 125.345 122.820 0.052 0.000 2.483 108 A HA 0.529 4.849 4.320 0.000 0.000 0.238 108 A C 1.050 178.663 177.584 0.049 0.000 1.070 108 A CA 0.375 52.437 52.037 0.040 0.000 0.770 108 A CB -0.015 19.004 19.000 0.033 0.000 1.008 108 A HN 1.423 nan 8.150 nan 0.000 0.497 109 G N -0.186 108.640 108.800 0.043 0.000 2.634 109 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 109 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 109 G C -0.042 174.896 174.900 0.064 0.000 1.205 109 G CA -0.465 44.674 45.100 0.065 0.000 0.884 109 G HN 0.905 nan 8.290 nan 0.000 0.549 110 V N 1.189 121.153 119.914 0.085 0.000 2.529 110 V HA 0.064 4.184 4.120 0.000 0.000 0.292 110 V C 0.701 176.800 176.094 0.008 0.000 1.028 110 V CA 0.079 62.395 62.300 0.028 0.000 1.074 110 V CB 0.321 32.117 31.823 -0.045 0.000 0.958 110 V HN 0.608 nan 8.190 nan 0.000 0.481 111 K N 3.412 123.809 120.400 -0.005 0.000 2.237 111 K HA 0.270 4.590 4.320 0.000 0.000 0.270 111 K C 0.077 176.666 176.600 -0.019 0.000 1.015 111 K CA -0.418 55.864 56.287 -0.007 0.000 0.949 111 K CB 0.234 32.728 32.500 -0.010 0.000 0.976 111 K HN 0.710 nan 8.250 nan 0.000 0.472 112 D N 1.058 121.451 120.400 -0.013 0.000 2.746 112 D HA -0.166 4.474 4.640 0.000 0.000 0.236 112 D C -0.685 175.600 176.300 -0.025 0.000 1.129 112 D CA 0.907 54.897 54.000 -0.017 0.000 0.691 112 D CB -0.507 40.281 40.800 -0.021 0.000 1.077 112 D HN 0.317 nan 8.370 nan 0.000 0.432 113 R N 0.261 120.751 120.500 -0.017 0.000 2.474 113 R HA 0.416 4.756 4.340 0.000 0.000 0.295 113 R C 1.304 177.607 176.300 0.006 0.000 0.980 113 R CA -0.283 55.806 56.100 -0.019 0.000 0.934 113 R CB 1.174 31.473 30.300 -0.001 0.000 1.101 113 R HN 0.116 nan 8.270 nan 0.000 0.469 114 K N 1.212 121.617 120.400 0.009 0.000 2.529 114 K HA 0.184 4.504 4.320 0.000 0.000 0.215 114 K C 0.608 177.225 176.600 0.028 0.000 1.286 114 K CA -0.324 55.973 56.287 0.017 0.000 0.997 114 K CB 0.994 33.499 32.500 0.008 0.000 1.063 114 K HN 0.243 nan 8.250 nan 0.000 0.590 115 K N 1.253 121.676 120.400 0.038 0.000 4.047 115 K HA 0.209 4.529 4.320 0.000 0.000 0.172 115 K C 1.038 177.689 176.600 0.086 0.000 1.146 115 K CA 0.110 56.429 56.287 0.053 0.000 1.760 115 K CB -0.510 32.020 32.500 0.050 0.000 2.442 115 K HN -0.237 nan 8.250 nan 0.000 0.539 116 S N 2.981 118.759 115.700 0.130 0.000 3.237 116 S HA 0.019 4.489 4.470 0.000 0.000 0.255 116 S C 1.256 175.983 174.600 0.211 0.000 1.127 116 S CA 0.148 58.440 58.200 0.154 0.000 1.254 116 S CB -0.657 62.651 63.200 0.181 0.000 1.022 116 S HN 0.235 nan 8.310 nan 0.000 0.477 117 R N 1.090 121.690 120.500 0.167 0.000 2.153 117 R HA -0.177 4.163 4.340 0.000 0.000 0.252 117 R C 2.485 178.855 176.300 0.116 0.000 1.158 117 R CA 1.584 57.783 56.100 0.166 0.000 0.975 117 R CB -0.759 29.595 30.300 0.090 0.000 0.871 117 R HN 0.462 nan 8.270 nan 0.000 0.450 118 S N 0.907 116.637 115.700 0.051 0.000 2.382 118 S HA -0.114 4.356 4.470 0.000 0.000 0.228 118 S C 1.379 175.939 174.600 -0.066 0.000 1.027 118 S CA 1.229 59.427 58.200 -0.003 0.000 0.991 118 S CB 0.053 63.246 63.200 -0.011 0.000 0.823 118 S HN 0.282 nan 8.310 nan 0.000 0.469 119 K N -0.321 119.997 120.400 -0.138 0.000 2.546 119 K HA 0.083 4.403 4.320 0.000 0.000 0.198 119 K C -0.395 175.742 176.600 -0.772 0.000 1.028 119 K CA 0.302 56.356 56.287 -0.388 0.000 1.150 119 K CB 0.017 32.251 32.500 -0.444 0.000 0.876 119 K HN 0.553 nan 8.250 nan 0.000 0.508 120 Y N -0.905 119.407 120.300 0.021 0.000 2.888 120 Y HA 0.149 4.699 4.550 0.000 0.000 0.260 120 Y C 0.785 176.689 175.900 0.007 0.000 1.113 120 Y CA -0.673 57.442 58.100 0.024 0.000 1.237 120 Y CB 1.248 39.726 38.460 0.031 0.000 1.307 120 Y HN 0.128 nan 8.280 nan 0.000 0.580 121 G N 2.805 111.639 108.800 0.056 0.000 2.332 121 G HA2 -0.249 3.711 3.960 0.000 0.000 0.277 121 G HA3 -0.249 3.711 3.960 0.000 0.000 0.277 121 G C 0.035 174.965 174.900 0.050 0.000 0.884 121 G CA 1.193 46.308 45.100 0.024 0.000 1.251 121 G HN 0.434 nan 8.290 nan 0.000 0.462 122 T N -1.390 113.202 114.554 0.064 0.000 2.881 122 T HA 0.632 4.982 4.350 0.000 0.000 0.291 122 T C 0.382 175.103 174.700 0.035 0.000 0.990 122 T CA -1.107 61.024 62.100 0.053 0.000 0.976 122 T CB 2.137 71.047 68.868 0.070 0.000 0.970 122 T HN 0.279 nan 8.240 nan 0.000 0.438 123 K N 1.812 122.225 120.400 0.021 0.000 2.274 123 K HA 0.107 4.427 4.320 0.000 0.000 0.255 123 K C 0.413 177.022 176.600 0.016 0.000 1.005 123 K CA -0.450 55.846 56.287 0.014 0.000 0.864 123 K CB 0.305 32.810 32.500 0.009 0.000 1.013 123 K HN 0.681 nan 8.250 nan 0.000 0.519 124 K N 3.231 123.639 120.400 0.012 0.000 2.402 124 K HA 0.054 4.374 4.320 0.000 0.000 0.285 124 K C -2.146 174.460 176.600 0.010 0.000 1.054 124 K CA -1.258 55.036 56.287 0.012 0.000 1.001 124 K CB 0.020 32.525 32.500 0.009 0.000 0.946 124 K HN 0.247 nan 8.250 nan 0.000 0.473 125 P HA 0.023 nan 4.420 nan 0.000 0.264 125 P C -1.286 176.018 177.300 0.006 0.000 1.236 125 P CA -0.449 62.656 63.100 0.008 0.000 0.811 125 P CB 0.246 31.951 31.700 0.008 0.000 0.840 126 K N 3.042 123.445 120.400 0.005 0.000 2.160 126 K HA -0.031 4.289 4.320 0.000 0.000 0.263 126 K C 0.714 177.316 176.600 0.004 0.000 1.120 126 K CA 0.272 56.561 56.287 0.004 0.000 1.115 126 K CB -0.830 31.672 32.500 0.003 0.000 0.971 126 K HN 0.520 nan 8.250 nan 0.000 0.400 127 E N 1.664 121.866 120.200 0.004 0.000 2.259 127 E HA 0.426 4.776 4.350 0.000 0.000 0.281 127 E C -0.502 176.099 176.600 0.003 0.000 1.037 127 E CA -0.734 55.668 56.400 0.003 0.000 0.854 127 E CB 0.971 30.673 29.700 0.004 0.000 1.051 127 E HN 0.498 nan 8.360 nan 0.000 0.409 128 A N 0.000 122.821 122.820 0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486