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 3ohy_1_L DATA FIRST_RESID 5 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -1.298 113.256 114.554 -0.000 0.000 2.732 6 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 6 T C 1.447 176.147 174.700 -0.000 0.000 0.993 6 T CA -0.728 61.372 62.100 -0.000 0.000 0.966 6 T CB 0.557 69.424 68.868 -0.000 0.000 1.047 6 T HN 0.231 nan 8.240 nan 0.000 0.527 7 I N 1.092 121.662 120.570 -0.000 0.000 2.233 7 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 7 I C 2.729 178.846 176.117 -0.000 0.000 1.093 7 I CA 1.186 62.486 61.300 -0.000 0.000 1.380 7 I CB -1.667 36.333 38.000 -0.000 0.000 1.067 7 I HN 0.820 nan 8.210 nan 0.000 0.413 8 N N 1.122 119.821 118.700 -0.000 0.000 2.061 8 N HA -0.256 4.484 4.740 -0.000 0.000 0.193 8 N C 1.796 177.306 175.510 -0.000 0.000 1.030 8 N CA 1.549 54.599 53.050 -0.000 0.000 0.856 8 N CB 0.059 38.545 38.487 -0.000 0.000 1.023 8 N HN 0.483 nan 8.380 nan 0.000 0.424 9 Q N 0.207 120.006 119.800 -0.000 0.000 2.135 9 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 9 Q C 2.233 178.233 176.000 -0.000 0.000 0.981 9 Q CA 1.028 56.831 55.803 -0.000 0.000 0.856 9 Q CB -0.021 28.717 28.738 -0.000 0.000 0.902 9 Q HN 0.514 nan 8.270 nan 0.000 0.425 10 L N -0.241 120.982 121.223 -0.000 0.000 2.217 10 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 10 L C 2.253 179.123 176.870 -0.000 0.000 1.107 10 L CA 0.574 55.414 54.840 -0.000 0.000 0.783 10 L CB -0.441 41.618 42.059 -0.000 0.000 0.919 10 L HN 0.097 nan 8.230 nan 0.000 0.442 11 V N -0.079 119.835 119.914 -0.000 0.000 2.515 11 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 11 V C 2.508 178.602 176.094 -0.000 0.000 1.058 11 V CA 1.461 63.761 62.300 -0.000 0.000 1.064 11 V CB -0.576 31.247 31.823 -0.000 0.000 0.675 11 V HN 0.433 nan 8.190 nan 0.000 0.461 12 R N 0.138 120.638 120.500 -0.000 0.000 2.029 12 R HA 0.026 4.366 4.340 -0.000 0.000 0.210 12 R C 2.420 178.720 176.300 -0.000 0.000 1.272 12 R CA 0.699 56.799 56.100 -0.000 0.000 0.998 12 R CB -0.519 29.781 30.300 -0.000 0.000 0.823 12 R HN 0.195 nan 8.270 nan 0.000 0.481 13 K N 0.214 120.614 120.400 -0.000 0.000 2.001 13 K HA -0.064 4.256 4.320 -0.000 0.000 0.214 13 K C 0.796 177.396 176.600 -0.000 0.000 1.050 13 K CA 1.399 57.686 56.287 -0.000 0.000 0.934 13 K CB -0.920 31.579 32.500 -0.000 0.000 0.718 13 K HN 0.647 nan 8.250 nan 0.000 0.443 14 G N 0.721 109.521 108.800 -0.000 0.000 2.757 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 14 G C -0.970 173.930 174.900 -0.000 0.000 1.452 14 G CA -0.494 44.606 45.100 -0.000 0.000 0.922 14 G HN 0.107 nan 8.290 nan 0.000 0.588 15 R N 0.629 121.129 120.500 -0.000 0.000 2.641 15 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 15 R C 0.609 176.909 176.300 -0.001 0.000 1.074 15 R CA -0.164 55.935 56.100 -0.001 0.000 1.133 15 R CB 0.867 31.166 30.300 -0.001 0.000 1.029 15 R HN 0.811 nan 8.270 nan 0.000 0.488 16 E N 2.147 122.346 120.200 -0.001 0.000 2.145 16 E HA 0.120 4.470 4.350 -0.000 0.000 0.270 16 E C -0.657 175.942 176.600 -0.001 0.000 0.906 16 E CA -0.746 55.653 56.400 -0.001 0.000 0.761 16 E CB 1.065 30.765 29.700 -0.000 0.000 1.116 16 E HN 0.072 nan 8.360 nan 0.000 0.408 17 K N 2.856 123.256 120.400 -0.001 0.000 2.414 17 K HA 0.000 4.320 4.320 -0.000 0.000 0.272 17 K C 1.223 177.822 176.600 -0.001 0.000 0.993 17 K CA 0.274 56.561 56.287 -0.001 0.000 0.964 17 K CB 1.299 33.798 32.500 -0.001 0.000 0.925 17 K HN 0.533 nan 8.250 nan 0.000 0.487 18 V N 1.437 121.350 119.914 -0.002 0.000 2.221 18 V HA -0.034 4.086 4.120 -0.000 0.000 0.240 18 V C 0.756 176.849 176.094 -0.002 0.000 1.041 18 V CA 0.993 63.291 62.300 -0.002 0.000 0.991 18 V CB -0.738 31.082 31.823 -0.003 0.000 0.634 18 V HN 1.063 nan 8.190 nan 0.000 0.450 19 R N 1.138 121.637 120.500 -0.003 0.000 1.383 19 R HA -0.124 4.216 4.340 -0.000 0.000 0.410 19 R C -0.619 175.679 176.300 -0.003 0.000 1.316 19 R CA 0.665 56.763 56.100 -0.002 0.000 1.123 19 R CB -0.438 29.862 30.300 -0.001 0.000 3.323 19 R HN 0.920 nan 8.270 nan 0.000 0.492 20 K N 3.673 124.070 120.400 -0.005 0.000 2.208 20 K HA 0.467 4.787 4.320 -0.000 0.000 0.247 20 K C -0.901 175.695 176.600 -0.006 0.000 0.953 20 K CA -0.910 55.373 56.287 -0.006 0.000 0.837 20 K CB 1.377 33.872 32.500 -0.009 0.000 1.131 20 K HN 0.298 nan 8.250 nan 0.000 0.431 21 K N 0.658 121.054 120.400 -0.007 0.000 2.249 21 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 21 K C -0.070 176.523 176.600 -0.012 0.000 1.033 21 K CA -0.178 56.105 56.287 -0.006 0.000 0.946 21 K CB 1.125 33.622 32.500 -0.005 0.000 1.005 21 K HN 0.607 nan 8.250 nan 0.000 0.469 22 S N 2.914 118.608 115.700 -0.009 0.000 2.686 22 S HA 0.000 4.470 4.470 -0.000 0.000 0.324 22 S C 0.897 175.480 174.600 -0.028 0.000 1.172 22 S CA -0.198 57.992 58.200 -0.017 0.000 1.127 22 S CB -0.280 62.914 63.200 -0.009 0.000 1.338 22 S HN 0.566 nan 8.310 nan 0.000 0.547 23 K N 2.754 123.128 120.400 -0.043 0.000 2.374 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 23 K C -0.129 176.408 176.600 -0.105 0.000 1.044 23 K CA 0.888 57.135 56.287 -0.068 0.000 0.933 23 K CB 0.065 32.520 32.500 -0.074 0.000 0.745 23 K HN 0.459 nan 8.250 nan 0.000 0.474 24 V N 1.443 121.307 119.914 -0.082 0.000 2.610 24 V HA 0.163 4.283 4.120 -0.000 0.000 0.298 24 V C -2.631 173.476 176.094 0.021 0.000 1.067 24 V CA -1.294 60.954 62.300 -0.087 0.000 0.894 24 V CB 2.128 33.871 31.823 -0.133 0.000 1.015 24 V HN 0.012 nan 8.190 nan 0.000 0.432 25 P HA 0.331 nan 4.420 nan 0.000 0.219 25 P C 0.376 177.648 177.300 -0.046 0.000 1.847 25 P CA -0.230 62.874 63.100 0.007 0.000 1.059 25 P CB 1.136 32.818 31.700 -0.030 0.000 1.900 26 A N 3.152 126.002 122.820 0.050 0.000 2.255 26 A HA 0.153 4.473 4.320 -0.000 0.000 0.206 26 A C 0.610 178.123 177.584 -0.118 0.000 1.193 26 A CA 0.331 52.342 52.037 -0.044 0.000 0.794 26 A CB -0.671 18.353 19.000 0.040 0.000 0.794 26 A HN 0.394 nan 8.150 nan 0.000 0.481 27 L N -2.958 118.189 121.223 -0.126 0.000 0.584 27 L HA -0.189 4.151 4.340 -0.000 0.000 0.356 27 L C 0.870 177.717 176.870 -0.038 0.000 0.992 27 L CA 1.178 55.959 54.840 -0.098 0.000 1.223 27 L CB -1.346 40.637 42.059 -0.127 0.000 0.009 27 L HN 0.715 nan 8.230 nan 0.000 0.091 28 K N -0.118 120.275 120.400 -0.012 0.000 2.927 28 K HA -0.279 4.041 4.320 -0.000 0.000 0.265 28 K C 1.046 177.642 176.600 -0.006 0.000 1.037 28 K CA 1.438 57.725 56.287 0.000 0.000 0.783 28 K CB -1.544 30.961 32.500 0.007 0.000 1.211 28 K HN 1.577 nan 8.250 nan 0.000 0.470 29 G N 0.396 109.187 108.800 -0.015 0.000 2.422 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.301 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.301 29 G C 0.275 175.159 174.900 -0.027 0.000 0.981 29 G CA 0.608 45.695 45.100 -0.022 0.000 0.994 29 G HN 0.797 nan 8.290 nan 0.000 0.514 30 A N -0.206 122.600 122.820 -0.023 0.000 2.351 30 A HA 0.734 5.054 4.320 -0.000 0.000 0.257 30 A C 0.104 177.653 177.584 -0.059 0.000 1.087 30 A CA -0.519 51.512 52.037 -0.011 0.000 0.798 30 A CB 0.603 19.616 19.000 0.021 0.000 1.033 30 A HN 0.168 nan 8.150 nan 0.000 0.488 31 P HA -0.050 nan 4.420 nan 0.000 0.215 31 P C -0.273 176.630 177.300 -0.662 0.000 1.157 31 P CA 1.440 64.365 63.100 -0.290 0.000 0.874 31 P CB -0.003 31.685 31.700 -0.020 0.000 0.790 32 F N -3.541 116.421 119.950 0.020 0.000 2.692 32 F HA 0.630 5.157 4.527 0.000 0.000 0.320 32 F C 0.217 176.025 175.800 0.013 0.000 1.123 32 F CA -1.154 56.860 58.000 0.024 0.000 0.961 32 F CB 1.444 40.456 39.000 0.019 0.000 1.383 32 F HN -0.523 nan 8.300 nan 0.000 0.483 33 R N 0.724 121.356 120.500 0.220 0.000 2.651 33 R HA 0.508 4.848 4.340 -0.000 0.000 0.278 33 R C -1.316 175.045 176.300 0.102 0.000 1.010 33 R CA -0.764 55.398 56.100 0.104 0.000 0.896 33 R CB 2.189 32.486 30.300 -0.004 0.000 1.211 33 R HN 0.768 nan 8.270 nan 0.000 0.456 34 R N 1.451 122.008 120.500 0.095 0.000 2.543 34 R HA 0.768 5.108 4.340 -0.000 0.000 0.268 34 R C -0.862 175.457 176.300 0.032 0.000 1.067 34 R CA -0.070 56.094 56.100 0.107 0.000 1.142 34 R CB 1.352 31.712 30.300 0.100 0.000 1.110 34 R HN 0.793 nan 8.270 nan 0.000 0.549 35 G N 0.666 109.481 108.800 0.025 0.000 2.556 35 G HA2 0.349 4.309 3.960 -0.000 0.000 0.294 35 G HA3 0.349 4.309 3.960 -0.000 0.000 0.294 35 G C -1.842 173.049 174.900 -0.014 0.000 1.516 35 G CA -0.711 44.383 45.100 -0.010 0.000 0.824 35 G HN 0.481 nan 8.290 nan 0.000 0.535 36 V N -0.147 119.746 119.914 -0.035 0.000 2.612 36 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 36 V C 0.455 176.519 176.094 -0.051 0.000 1.046 36 V CA -0.672 61.601 62.300 -0.045 0.000 0.946 36 V CB 1.648 33.431 31.823 -0.066 0.000 1.003 36 V HN 0.966 nan 8.190 nan 0.000 0.459 37 C N 2.687 121.957 119.300 -0.050 0.000 2.514 37 C HA 0.338 4.798 4.460 -0.000 0.000 0.392 37 C C 1.837 176.777 174.990 -0.083 0.000 1.294 37 C CA 0.049 59.038 59.018 -0.048 0.000 1.957 37 C CB 0.314 28.034 27.740 -0.034 0.000 2.541 37 C HN 1.066 nan 8.230 nan 0.000 0.569 38 T N 1.769 116.283 114.554 -0.065 0.000 2.988 38 T HA 0.140 4.490 4.350 -0.000 0.000 0.240 38 T C 0.454 175.128 174.700 -0.044 0.000 1.014 38 T CA 0.963 63.016 62.100 -0.079 0.000 1.155 38 T CB 0.227 69.062 68.868 -0.055 0.000 0.872 38 T HN 0.537 nan 8.240 nan 0.000 0.440 39 V N 1.133 121.037 119.914 -0.016 0.000 2.914 39 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 39 V C -0.873 175.229 176.094 0.013 0.000 1.084 39 V CA -0.896 61.407 62.300 0.005 0.000 0.963 39 V CB 2.239 34.070 31.823 0.014 0.000 1.025 39 V HN -0.014 nan 8.190 nan 0.000 0.432 40 V N 3.460 123.389 119.914 0.025 0.000 2.383 40 V HA 0.427 4.547 4.120 -0.000 0.000 0.264 40 V C 0.272 176.406 176.094 0.067 0.000 1.001 40 V CA -0.245 62.076 62.300 0.036 0.000 0.828 40 V CB 0.832 32.659 31.823 0.006 0.000 1.069 40 V HN 0.886 nan 8.190 nan 0.000 0.451 41 R N 1.584 122.124 120.500 0.068 0.000 2.745 41 R HA 0.687 5.027 4.340 -0.000 0.000 0.214 41 R C -0.286 176.063 176.300 0.081 0.000 1.456 41 R CA -0.086 56.055 56.100 0.068 0.000 0.974 41 R CB 1.702 32.034 30.300 0.053 0.000 2.210 41 R HN 0.467 nan 8.270 nan 0.000 0.520 42 T N 1.110 115.705 114.554 0.067 0.000 3.566 42 T HA 0.290 4.640 4.350 -0.000 0.000 0.330 42 T C -0.781 173.954 174.700 0.059 0.000 0.877 42 T CA -0.667 61.472 62.100 0.066 0.000 1.030 42 T CB 0.021 68.919 68.868 0.050 0.000 1.033 42 T HN 0.401 nan 8.240 nan 0.000 0.463 43 V N 2.769 122.725 119.914 0.070 0.000 3.134 43 V HA 0.982 5.102 4.120 -0.000 0.000 0.313 43 V C 0.528 176.652 176.094 0.051 0.000 1.069 43 V CA -0.209 62.125 62.300 0.056 0.000 1.048 43 V CB 1.296 33.154 31.823 0.057 0.000 1.119 43 V HN 0.998 nan 8.190 nan 0.000 0.461 44 T N -0.023 114.552 114.554 0.035 0.000 2.925 44 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 44 T C -2.463 172.247 174.700 0.016 0.000 1.021 44 T CA -1.778 60.338 62.100 0.027 0.000 1.042 44 T CB 1.408 70.289 68.868 0.020 0.000 1.037 44 T HN 0.749 nan 8.240 nan 0.000 0.481 45 P HA 0.380 nan 4.420 nan 0.000 0.277 45 P C 0.289 177.586 177.300 -0.006 0.000 1.276 45 P CA -0.786 62.312 63.100 -0.004 0.000 0.788 45 P CB 0.658 32.356 31.700 -0.004 0.000 1.114 46 K N 0.045 120.437 120.400 -0.013 0.000 3.844 46 K HA 0.108 4.428 4.320 -0.000 0.000 0.187 46 K C 1.681 178.276 176.600 -0.008 0.000 1.145 46 K CA -0.225 56.055 56.287 -0.012 0.000 1.712 46 K CB -0.327 32.162 32.500 -0.018 0.000 2.385 46 K HN 0.126 nan 8.250 nan 0.000 0.570 47 K N 0.313 120.706 120.400 -0.010 0.000 1.974 47 K HA -0.105 4.215 4.320 -0.000 0.000 0.226 47 K C -1.019 175.578 176.600 -0.005 0.000 1.039 47 K CA 1.957 58.239 56.287 -0.007 0.000 1.022 47 K CB -0.868 31.627 32.500 -0.008 0.000 0.746 47 K HN 0.333 nan 8.250 nan 0.000 0.445 48 P HA 0.101 nan 4.420 nan 0.000 0.257 48 P C -0.711 176.588 177.300 -0.002 0.000 1.241 48 P CA 0.321 63.419 63.100 -0.003 0.000 0.816 48 P CB 0.116 31.813 31.700 -0.004 0.000 1.150 49 N N -0.229 118.468 118.700 -0.004 0.000 2.379 49 N HA 0.344 5.084 4.740 -0.000 0.000 0.260 49 N C -0.413 175.098 175.510 0.002 0.000 1.254 49 N CA -0.071 52.977 53.050 -0.002 0.000 0.958 49 N CB 0.376 38.859 38.487 -0.006 0.000 1.208 49 N HN -0.138 nan 8.380 nan 0.000 0.532 50 S N -0.604 115.099 115.700 0.005 0.000 2.562 50 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 50 S C -1.590 173.018 174.600 0.014 0.000 1.160 50 S CA -0.293 57.913 58.200 0.009 0.000 0.933 50 S CB 1.032 64.237 63.200 0.008 0.000 1.100 50 S HN 0.791 nan 8.310 nan 0.000 0.468 51 A N 3.291 126.123 122.820 0.019 0.000 2.775 51 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 51 A C -2.298 175.305 177.584 0.033 0.000 1.082 51 A CA -0.631 51.423 52.037 0.028 0.000 0.591 51 A CB 0.310 19.331 19.000 0.035 0.000 1.472 51 A HN 0.817 nan 8.150 nan 0.000 0.636 52 L N 0.774 122.022 121.223 0.043 0.000 2.470 52 L HA 0.357 4.697 4.340 -0.000 0.000 0.256 52 L C -0.527 176.387 176.870 0.072 0.000 1.357 52 L CA -0.632 54.237 54.840 0.047 0.000 0.902 52 L CB 1.207 43.285 42.059 0.032 0.000 1.121 52 L HN 0.645 nan 8.230 nan 0.000 0.507 53 R N 1.286 121.851 120.500 0.108 0.000 2.489 53 R HA 0.125 4.465 4.340 -0.000 0.000 0.287 53 R C -0.212 176.193 176.300 0.176 0.000 1.053 53 R CA -0.086 56.139 56.100 0.209 0.000 1.036 53 R CB 0.159 30.620 30.300 0.269 0.000 0.966 53 R HN 0.087 nan 8.270 nan 0.000 0.432 54 K N 2.088 122.561 120.400 0.122 0.000 2.310 54 K HA 0.264 4.584 4.320 -0.000 0.000 0.290 54 K C -0.609 176.015 176.600 0.040 0.000 1.077 54 K CA -0.059 56.248 56.287 0.033 0.000 0.922 54 K CB 0.726 33.164 32.500 -0.104 0.000 1.057 54 K HN 0.253 nan 8.250 nan 0.000 0.479 55 V N 0.673 120.647 119.914 0.101 0.000 3.141 55 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 55 V C -0.826 175.315 176.094 0.078 0.000 1.157 55 V CA -1.326 61.036 62.300 0.102 0.000 1.041 55 V CB 2.161 34.069 31.823 0.141 0.000 1.071 55 V HN 0.682 nan 8.190 nan 0.000 0.441 56 A N 1.047 123.904 122.820 0.063 0.000 2.459 56 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 56 A C -0.916 176.691 177.584 0.038 0.000 1.039 56 A CA -0.756 51.304 52.037 0.039 0.000 0.698 56 A CB 1.367 20.376 19.000 0.015 0.000 1.261 56 A HN 0.736 nan 8.150 nan 0.000 0.405 57 K N 1.414 121.830 120.400 0.027 0.000 2.312 57 K HA 0.508 4.828 4.320 -0.000 0.000 0.287 57 K C -0.716 175.884 176.600 -0.000 0.000 1.062 57 K CA -0.215 56.084 56.287 0.020 0.000 0.934 57 K CB 1.312 33.822 32.500 0.018 0.000 1.027 57 K HN 0.436 nan 8.250 nan 0.000 0.478 58 V N 3.056 122.966 119.914 -0.007 0.000 2.581 58 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 58 V C -0.184 175.893 176.094 -0.028 0.000 1.041 58 V CA -1.016 61.270 62.300 -0.024 0.000 0.907 58 V CB 1.597 33.401 31.823 -0.033 0.000 0.994 58 V HN 0.614 nan 8.190 nan 0.000 0.442 59 R N 4.159 124.640 120.500 -0.031 0.000 2.287 59 R HA 0.426 4.766 4.340 -0.000 0.000 0.327 59 R C -0.453 175.836 176.300 -0.019 0.000 1.109 59 R CA -0.318 55.768 56.100 -0.022 0.000 1.013 59 R CB -0.266 30.011 30.300 -0.038 0.000 1.126 59 R HN 0.560 nan 8.270 nan 0.000 0.503 60 L N 2.032 123.251 121.223 -0.008 0.000 2.461 60 L HA 0.065 4.405 4.340 -0.000 0.000 0.259 60 L C 1.892 178.766 176.870 0.007 0.000 1.248 60 L CA 0.743 55.574 54.840 -0.015 0.000 0.823 60 L CB 0.184 42.219 42.059 -0.040 0.000 1.111 60 L HN 0.811 nan 8.230 nan 0.000 0.516 61 T N -3.654 110.902 114.554 0.004 0.000 3.055 61 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 61 T C 0.975 175.697 174.700 0.036 0.000 1.111 61 T CA 0.728 62.834 62.100 0.010 0.000 1.118 61 T CB -0.281 68.589 68.868 0.005 0.000 0.909 61 T HN 0.520 nan 8.240 nan 0.000 0.501 62 S N 1.021 116.762 115.700 0.069 0.000 2.699 62 S HA 0.501 4.971 4.470 -0.000 0.000 0.251 62 S C 1.599 176.326 174.600 0.212 0.000 1.179 62 S CA -0.295 57.995 58.200 0.149 0.000 1.200 62 S CB -0.683 62.625 63.200 0.180 0.000 0.848 62 S HN 0.862 nan 8.310 nan 0.000 0.472 63 G N 0.345 109.199 108.800 0.091 0.000 2.352 63 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.295 63 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.295 63 G C 0.105 175.007 174.900 0.004 0.000 0.991 63 G CA 0.940 46.056 45.100 0.026 0.000 0.796 63 G HN 0.603 nan 8.290 nan 0.000 0.511 64 Y N -0.633 119.643 120.300 -0.040 0.000 2.707 64 Y HA 0.650 5.200 4.550 -0.000 0.000 0.409 64 Y C 1.043 176.913 175.900 -0.050 0.000 1.343 64 Y CA -0.026 58.048 58.100 -0.043 0.000 1.663 64 Y CB 0.845 39.268 38.460 -0.061 0.000 1.678 64 Y HN 0.248 nan 8.280 nan 0.000 0.687 65 E N 0.345 120.666 120.200 0.200 0.000 3.337 65 E HA 0.454 4.804 4.350 -0.000 0.000 0.344 65 E C -2.335 174.311 176.600 0.077 0.000 1.073 65 E CA -0.318 56.127 56.400 0.075 0.000 0.873 65 E CB 0.907 30.628 29.700 0.035 0.000 1.231 65 E HN 0.383 nan 8.360 nan 0.000 0.474 66 V N 0.029 119.955 119.914 0.021 0.000 3.012 66 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 66 V C 0.188 176.316 176.094 0.055 0.000 1.166 66 V CA -0.561 61.769 62.300 0.048 0.000 0.974 66 V CB 1.240 33.047 31.823 -0.028 0.000 1.040 66 V HN 0.719 nan 8.190 nan 0.000 0.428 67 T N 0.388 115.001 114.554 0.098 0.000 2.860 67 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 67 T C 0.111 174.890 174.700 0.132 0.000 1.045 67 T CA 0.219 62.375 62.100 0.093 0.000 1.071 67 T CB 1.309 70.229 68.868 0.087 0.000 0.985 67 T HN 2.278 nan 8.240 nan 0.000 0.537 68 A N 1.381 124.266 122.820 0.108 0.000 2.488 68 A HA 0.542 4.862 4.320 -0.000 0.000 0.295 68 A C -1.183 176.468 177.584 0.111 0.000 1.045 68 A CA -0.949 51.158 52.037 0.118 0.000 0.703 68 A CB 0.938 20.001 19.000 0.106 0.000 1.271 68 A HN 0.832 nan 8.150 nan 0.000 0.400 69 Y N 2.007 122.256 120.300 -0.086 0.000 2.397 69 Y HA 0.569 5.119 4.550 -0.000 0.000 0.335 69 Y C -0.020 175.930 175.900 0.083 0.000 1.213 69 Y CA -0.262 57.805 58.100 -0.055 0.000 1.391 69 Y CB 0.575 38.902 38.460 -0.221 0.000 1.293 69 Y HN 0.511 nan 8.280 nan 0.000 0.557 70 I N 7.942 128.054 120.570 -0.763 0.000 2.390 70 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 70 I C -2.332 173.369 176.117 -0.694 0.000 1.016 70 I CA -2.140 58.877 61.300 -0.472 0.000 1.151 70 I CB 1.123 39.023 38.000 -0.165 0.000 1.293 70 I HN 0.477 nan 8.210 nan 0.000 0.458 71 P HA 0.177 nan 4.420 nan 0.000 0.273 71 P C 0.579 177.850 177.300 -0.048 0.000 1.258 71 P CA 0.468 63.460 63.100 -0.181 0.000 0.802 71 P CB 0.372 31.857 31.700 -0.357 0.000 1.040 72 G N -0.518 108.404 108.800 0.204 0.000 2.796 72 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 72 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 72 G C -1.158 173.828 174.900 0.144 0.000 1.381 72 G CA -0.572 44.727 45.100 0.331 0.000 0.867 72 G HN 0.554 nan 8.290 nan 0.000 0.552 73 E N 0.325 120.583 120.200 0.097 0.000 2.145 73 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 73 E C 0.489 177.090 176.600 0.002 0.000 0.906 73 E CA -0.028 56.390 56.400 0.031 0.000 0.761 73 E CB 1.361 31.075 29.700 0.024 0.000 1.116 73 E HN 2.140 nan 8.360 nan 0.000 0.408 74 G N 2.798 111.561 108.800 -0.062 0.000 2.892 74 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 74 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 74 G C -0.576 174.322 174.900 -0.002 0.000 1.244 74 G CA 0.030 45.081 45.100 -0.082 0.000 0.947 74 G HN 0.758 nan 8.290 nan 0.000 0.584 75 H N -0.431 118.640 119.070 0.002 0.000 3.476 75 H HA 0.808 5.364 4.556 -0.000 0.000 0.317 75 H C 0.380 175.710 175.328 0.003 0.000 1.674 75 H CA -0.864 55.183 56.048 -0.003 0.000 1.247 75 H CB 0.860 30.610 29.762 -0.021 0.000 1.740 75 H HN 0.991 nan 8.280 nan 0.000 0.667 76 N N 0.239 118.992 118.700 0.088 0.000 2.622 76 N HA 0.165 4.905 4.740 -0.000 0.000 0.293 76 N C -1.521 173.884 175.510 -0.176 0.000 1.788 76 N CA -0.233 52.807 53.050 -0.017 0.000 0.860 76 N CB -0.276 38.222 38.487 0.020 0.000 1.388 76 N HN 0.494 nan 8.380 nan 0.000 0.496 77 L N 0.633 121.573 121.223 -0.473 0.000 2.313 77 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 77 L C -0.066 176.671 176.870 -0.221 0.000 1.013 77 L CA -0.455 54.179 54.840 -0.343 0.000 0.816 77 L CB 1.949 43.767 42.059 -0.402 0.000 1.236 77 L HN 0.102 nan 8.230 nan 0.000 0.419 78 Q N 0.760 120.506 119.800 -0.090 0.000 2.445 78 Q HA 0.202 4.542 4.340 -0.000 0.000 0.281 78 Q C 0.155 176.176 176.000 0.034 0.000 1.101 78 Q CA -0.769 55.022 55.803 -0.019 0.000 0.833 78 Q CB 2.336 31.076 28.738 0.004 0.000 1.416 78 Q HN 0.508 nan 8.270 nan 0.000 0.451 79 E N -0.169 120.088 120.200 0.094 0.000 2.501 79 E HA -0.213 4.137 4.350 -0.000 0.000 0.203 79 E C -0.064 176.645 176.600 0.181 0.000 1.072 79 E CA 1.091 57.577 56.400 0.143 0.000 0.885 79 E CB 0.185 30.007 29.700 0.204 0.000 0.813 79 E HN 0.438 nan 8.360 nan 0.000 0.556 80 H N -2.180 116.875 119.070 -0.024 0.000 3.367 80 H HA 0.242 4.798 4.556 0.000 0.000 0.257 80 H C -0.388 174.924 175.328 -0.027 0.000 1.201 80 H CA -0.245 55.789 56.048 -0.023 0.000 1.102 80 H CB 0.797 30.547 29.762 -0.021 0.000 1.656 80 H HN -0.104 nan 8.280 nan 0.000 0.662 81 S N 0.434 116.169 115.700 0.059 0.000 2.593 81 S HA 0.300 4.770 4.470 -0.000 0.000 0.269 81 S C 0.246 174.852 174.600 0.010 0.000 1.334 81 S CA -0.576 57.639 58.200 0.025 0.000 1.015 81 S CB 1.691 64.891 63.200 -0.000 0.000 0.912 81 S HN 0.007 nan 8.310 nan 0.000 0.541 82 V N 2.763 122.688 119.914 0.019 0.000 2.347 82 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 82 V C -0.217 175.951 176.094 0.123 0.000 1.021 82 V CA -0.445 61.864 62.300 0.015 0.000 0.847 82 V CB 0.993 32.772 31.823 -0.075 0.000 0.990 82 V HN 0.654 nan 8.190 nan 0.000 0.444 83 V N 5.898 125.885 119.914 0.122 0.000 2.815 83 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 83 V C -0.330 175.900 176.094 0.226 0.000 1.064 83 V CA -0.827 61.570 62.300 0.161 0.000 0.952 83 V CB 2.245 34.108 31.823 0.066 0.000 1.020 83 V HN 0.722 nan 8.190 nan 0.000 0.439 84 L N 3.362 124.684 121.223 0.165 0.000 2.307 84 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 84 L C -0.937 175.988 176.870 0.092 0.000 1.023 84 L CA -0.367 54.544 54.840 0.117 0.000 0.810 84 L CB 1.324 43.340 42.059 -0.073 0.000 1.231 84 L HN 0.525 nan 8.230 nan 0.000 0.423 85 I N 4.519 125.174 120.570 0.142 0.000 2.437 85 I HA 0.395 4.565 4.170 -0.000 0.000 0.298 85 I C 0.749 177.051 176.117 0.307 0.000 0.984 85 I CA 0.199 61.598 61.300 0.165 0.000 1.214 85 I CB 1.623 39.657 38.000 0.056 0.000 1.365 85 I HN 0.691 nan 8.210 nan 0.000 0.469 86 R N 3.711 124.404 120.500 0.321 0.000 2.144 86 R HA 0.385 4.725 4.340 -0.000 0.000 0.195 86 R C -0.013 176.397 176.300 0.184 0.000 1.077 86 R CA 0.642 56.955 56.100 0.356 0.000 1.120 86 R CB 0.382 30.900 30.300 0.363 0.000 1.060 86 R HN 0.833 nan 8.270 nan 0.000 0.520 87 G N -0.160 108.789 108.800 0.247 0.000 3.251 87 G HA2 0.120 4.080 3.960 -0.000 0.000 0.680 87 G HA3 0.120 4.080 3.960 -0.000 0.000 0.680 87 G C -0.446 174.495 174.900 0.068 0.000 1.129 87 G CA -0.346 44.838 45.100 0.139 0.000 0.994 87 G HN 0.656 nan 8.290 nan 0.000 0.450 88 G N 1.713 110.560 108.800 0.078 0.000 2.682 88 G HA2 0.788 4.748 3.960 -0.000 0.000 0.300 88 G HA3 0.788 4.748 3.960 -0.000 0.000 0.300 88 G C -0.025 174.879 174.900 0.007 0.000 1.396 88 G CA 0.073 45.223 45.100 0.083 0.000 1.104 88 G HN 1.210 nan 8.290 nan 0.000 0.587 89 R N -0.194 120.251 120.500 -0.091 0.000 2.995 89 R HA 0.615 4.955 4.340 -0.000 0.000 0.287 89 R C -0.476 175.764 176.300 -0.100 0.000 1.168 89 R CA -0.502 55.512 56.100 -0.143 0.000 1.183 89 R CB 0.282 30.502 30.300 -0.133 0.000 1.157 89 R HN 0.291 nan 8.270 nan 0.000 0.577 90 V N 0.588 120.420 119.914 -0.137 0.000 2.445 90 V HA 0.143 4.263 4.120 -0.000 0.000 0.283 90 V C -0.148 175.878 176.094 -0.113 0.000 1.014 90 V CA -0.884 61.328 62.300 -0.147 0.000 0.852 90 V CB 1.326 32.983 31.823 -0.277 0.000 1.021 90 V HN 0.748 nan 8.190 nan 0.000 0.435 91 K N 2.477 122.830 120.400 -0.079 0.000 3.156 91 K HA -0.039 4.281 4.320 -0.000 0.000 0.276 91 K C 0.469 177.033 176.600 -0.060 0.000 0.852 91 K CA 1.124 57.375 56.287 -0.060 0.000 1.083 91 K CB -0.525 31.950 32.500 -0.042 0.000 1.018 91 K HN 0.708 nan 8.250 nan 0.000 0.444 92 D N -1.525 118.829 120.400 -0.077 0.000 2.059 92 D HA 0.126 4.766 4.640 -0.000 0.000 0.398 92 D C -0.765 175.498 176.300 -0.061 0.000 1.003 92 D CA 0.018 53.978 54.000 -0.067 0.000 0.916 92 D CB 0.522 41.273 40.800 -0.082 0.000 1.647 92 D HN 0.175 nan 8.370 nan 0.000 0.529 93 L N 2.348 123.526 121.223 -0.076 0.000 2.387 93 L HA 0.496 4.836 4.340 -0.000 0.000 0.259 93 L C -2.362 174.484 176.870 -0.040 0.000 1.050 93 L CA -1.690 53.120 54.840 -0.051 0.000 0.922 93 L CB 1.288 43.313 42.059 -0.056 0.000 1.280 93 L HN -0.234 nan 8.230 nan 0.000 0.449 94 P HA 0.016 nan 4.420 nan 0.000 0.260 94 P C 0.964 178.258 177.300 -0.010 0.000 1.172 94 P CA 1.008 64.095 63.100 -0.021 0.000 0.760 94 P CB 0.855 32.548 31.700 -0.012 0.000 0.773 95 G N 1.480 110.273 108.800 -0.011 0.000 2.612 95 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.200 95 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.200 95 G C -0.131 174.777 174.900 0.014 0.000 1.053 95 G CA -0.177 44.930 45.100 0.010 0.000 0.707 95 G HN 0.513 nan 8.290 nan 0.000 0.497 96 V N 1.484 121.391 119.914 -0.011 0.000 2.488 96 V HA 0.647 4.767 4.120 -0.000 0.000 0.277 96 V C 1.043 177.076 176.094 -0.100 0.000 1.046 96 V CA 0.162 62.453 62.300 -0.015 0.000 0.986 96 V CB 1.204 33.011 31.823 -0.027 0.000 0.989 96 V HN 0.428 nan 8.190 nan 0.000 0.475 97 R N 2.636 123.056 120.500 -0.134 0.000 2.527 97 R HA 0.325 4.665 4.340 -0.000 0.000 0.402 97 R C -1.280 174.544 176.300 -0.793 0.000 0.933 97 R CA -0.135 55.698 56.100 -0.445 0.000 1.171 97 R CB 0.778 30.748 30.300 -0.550 0.000 1.612 97 R HN 0.740 nan 8.270 nan 0.000 0.546 98 Y N -1.141 119.109 120.300 -0.084 0.000 2.544 98 Y HA 0.389 4.939 4.550 -0.000 0.000 0.342 98 Y C -0.226 175.630 175.900 -0.074 0.000 1.062 98 Y CA -1.076 57.001 58.100 -0.039 0.000 1.023 98 Y CB 1.344 39.799 38.460 -0.009 0.000 1.308 98 Y HN -0.068 nan 8.280 nan 0.000 0.457 99 H N 1.102 120.298 119.070 0.210 0.000 2.533 99 H HA 0.598 5.154 4.556 -0.000 0.000 0.343 99 H C -0.711 174.694 175.328 0.128 0.000 1.160 99 H CA -0.728 55.419 56.048 0.164 0.000 1.218 99 H CB 1.449 31.284 29.762 0.122 0.000 1.566 99 H HN 0.508 nan 8.280 nan 0.000 0.522 100 I N 2.548 123.246 120.570 0.214 0.000 2.352 100 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 100 I C -0.239 175.916 176.117 0.064 0.000 1.036 100 I CA -0.472 60.892 61.300 0.107 0.000 1.336 100 I CB 0.944 38.969 38.000 0.042 0.000 1.407 100 I HN 0.256 nan 8.210 nan 0.000 0.497 101 V N 7.764 127.703 119.914 0.042 0.000 2.390 101 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 101 V C 0.931 176.975 176.094 -0.083 0.000 1.043 101 V CA -0.269 62.009 62.300 -0.035 0.000 1.047 101 V CB -0.400 31.355 31.823 -0.112 0.000 1.066 101 V HN 0.586 nan 8.190 nan 0.000 0.481 102 R N 3.460 123.912 120.500 -0.080 0.000 2.698 102 R HA 0.165 4.505 4.340 -0.000 0.000 0.266 102 R C 1.375 177.631 176.300 -0.073 0.000 1.026 102 R CA 0.921 56.982 56.100 -0.066 0.000 1.102 102 R CB 0.146 30.410 30.300 -0.060 0.000 0.978 102 R HN 1.106 nan 8.270 nan 0.000 0.436 103 G N 0.808 109.577 108.800 -0.053 0.000 2.273 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 103 G C -0.434 174.396 174.900 -0.116 0.000 1.047 103 G CA 0.428 45.493 45.100 -0.059 0.000 0.869 103 G HN 0.397 nan 8.290 nan 0.000 0.502 104 V N -0.020 119.794 119.914 -0.167 0.000 2.623 104 V HA 0.690 4.810 4.120 -0.000 0.000 0.304 104 V C 0.704 176.625 176.094 -0.290 0.000 1.054 104 V CA -0.563 61.538 62.300 -0.333 0.000 0.882 104 V CB 0.899 32.392 31.823 -0.550 0.000 1.002 104 V HN 0.696 nan 8.190 nan 0.000 0.424 105 Y N 1.686 121.964 120.300 -0.037 0.000 2.909 105 Y HA -0.352 4.198 4.550 -0.000 0.000 0.465 105 Y C 1.257 177.142 175.900 -0.025 0.000 1.206 105 Y CA 0.519 58.602 58.100 -0.029 0.000 2.474 105 Y CB -0.852 37.590 38.460 -0.029 0.000 1.242 105 Y HN 0.649 nan 8.280 nan 0.000 0.634 106 D N 1.106 121.616 120.400 0.183 0.000 2.420 106 D HA 0.194 4.834 4.640 -0.000 0.000 0.233 106 D C 0.145 176.467 176.300 0.038 0.000 1.017 106 D CA 1.275 55.321 54.000 0.076 0.000 0.951 106 D CB -0.495 40.334 40.800 0.049 0.000 0.877 106 D HN 0.615 nan 8.370 nan 0.000 0.528 107 A N 0.438 123.281 122.820 0.037 0.000 2.253 107 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 107 A C 0.088 177.669 177.584 -0.005 0.000 1.327 107 A CA -0.615 51.422 52.037 0.001 0.000 0.917 107 A CB 0.722 19.714 19.000 -0.013 0.000 1.162 107 A HN 0.118 nan 8.150 nan 0.000 0.535 108 A N 2.765 125.588 122.820 0.006 0.000 2.301 108 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 108 A C 0.932 178.529 177.584 0.021 0.000 1.185 108 A CA 0.134 52.178 52.037 0.013 0.000 0.830 108 A CB 0.174 19.187 19.000 0.021 0.000 1.112 108 A HN 1.647 nan 8.150 nan 0.000 0.508 109 G N 0.552 109.361 108.800 0.016 0.000 2.825 109 G HA2 0.361 4.321 3.960 -0.000 0.000 0.241 109 G HA3 0.361 4.321 3.960 -0.000 0.000 0.241 109 G C 0.154 175.087 174.900 0.054 0.000 1.239 109 G CA -0.203 44.917 45.100 0.033 0.000 0.859 109 G HN 1.005 nan 8.290 nan 0.000 0.598 110 V N 0.539 120.503 119.914 0.084 0.000 2.572 110 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 110 V C 0.813 176.935 176.094 0.048 0.000 1.039 110 V CA -0.300 62.051 62.300 0.086 0.000 1.055 110 V CB 1.037 32.940 31.823 0.133 0.000 0.969 110 V HN 0.733 nan 8.190 nan 0.000 0.482 111 K N 3.169 123.592 120.400 0.038 0.000 2.297 111 K HA 0.196 4.516 4.320 -0.000 0.000 0.286 111 K C 0.095 176.702 176.600 0.010 0.000 1.053 111 K CA -0.148 56.153 56.287 0.022 0.000 0.940 111 K CB 0.187 32.700 32.500 0.023 0.000 1.019 111 K HN 0.813 nan 8.250 nan 0.000 0.475 112 D N 1.037 121.439 120.400 0.004 0.000 3.076 112 D HA -0.190 4.450 4.640 -0.000 0.000 0.218 112 D C -0.570 175.720 176.300 -0.017 0.000 1.156 112 D CA 0.934 54.931 54.000 -0.005 0.000 0.921 112 D CB -0.617 40.180 40.800 -0.004 0.000 1.113 112 D HN 0.574 nan 8.370 nan 0.000 0.418 113 R N 0.204 120.692 120.500 -0.021 0.000 2.457 113 R HA 0.465 4.805 4.340 -0.000 0.000 0.284 113 R C 0.940 177.213 176.300 -0.045 0.000 1.024 113 R CA -0.135 55.935 56.100 -0.049 0.000 1.025 113 R CB 0.678 30.932 30.300 -0.077 0.000 1.063 113 R HN -0.041 nan 8.270 nan 0.000 0.493 114 K N 0.935 121.300 120.400 -0.058 0.000 2.574 114 K HA 0.158 4.478 4.320 -0.000 0.000 0.215 114 K C 0.595 177.164 176.600 -0.050 0.000 1.485 114 K CA -0.361 55.900 56.287 -0.043 0.000 1.006 114 K CB 0.522 33.003 32.500 -0.032 0.000 1.254 114 K HN 0.297 nan 8.250 nan 0.000 0.580 115 K N 1.722 122.076 120.400 -0.075 0.000 2.867 115 K HA 0.087 4.407 4.320 -0.000 0.000 0.318 115 K C 0.460 177.017 176.600 -0.072 0.000 1.081 115 K CA 0.666 56.908 56.287 -0.075 0.000 1.275 115 K CB -0.505 31.939 32.500 -0.093 0.000 1.472 115 K HN 0.103 nan 8.250 nan 0.000 0.514 116 S N 1.345 116.995 115.700 -0.083 0.000 2.515 116 S HA 0.129 4.599 4.470 -0.000 0.000 0.285 116 S C 0.632 175.217 174.600 -0.024 0.000 1.265 116 S CA -0.009 58.168 58.200 -0.039 0.000 1.079 116 S CB 0.509 63.700 63.200 -0.014 0.000 0.877 116 S HN 0.349 nan 8.310 nan 0.000 0.493 117 R N 1.393 121.908 120.500 0.025 0.000 2.521 117 R HA 0.152 4.492 4.340 -0.000 0.000 0.289 117 R C 2.182 178.533 176.300 0.084 0.000 0.936 117 R CA 0.468 56.603 56.100 0.058 0.000 1.089 117 R CB -0.087 30.226 30.300 0.021 0.000 1.348 117 R HN 0.690 nan 8.270 nan 0.000 0.536 118 S N 1.763 117.504 115.700 0.068 0.000 2.365 118 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 118 S C 0.557 175.205 174.600 0.081 0.000 1.037 118 S CA 1.284 59.517 58.200 0.055 0.000 1.060 118 S CB -0.008 63.218 63.200 0.044 0.000 0.974 118 S HN 0.167 nan 8.310 nan 0.000 0.427 119 K N 0.109 120.589 120.400 0.133 0.000 2.485 119 K HA 0.080 4.400 4.320 -0.000 0.000 0.277 119 K C -0.030 176.784 176.600 0.358 0.000 0.990 119 K CA 0.518 56.904 56.287 0.165 0.000 0.994 119 K CB -0.098 32.566 32.500 0.274 0.000 0.906 119 K HN 0.543 nan 8.250 nan 0.000 0.488 120 Y N -0.251 120.041 120.300 -0.014 0.000 4.894 120 Y HA -0.273 4.277 4.550 0.000 0.000 0.270 120 Y C 1.293 177.182 175.900 -0.017 0.000 0.930 120 Y CA 1.077 59.170 58.100 -0.011 0.000 1.814 120 Y CB -2.148 36.308 38.460 -0.006 0.000 1.235 120 Y HN 1.070 nan 8.280 nan 0.000 0.480 121 G N -0.256 108.605 108.800 0.101 0.000 2.200 121 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 121 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 121 G C 0.316 175.234 174.900 0.029 0.000 0.986 121 G CA 0.836 45.955 45.100 0.032 0.000 0.677 121 G HN 0.630 nan 8.290 nan 0.000 0.532 122 T N 2.244 116.830 114.554 0.054 0.000 2.930 122 T HA 0.403 4.753 4.350 -0.000 0.000 0.306 122 T C 0.827 175.537 174.700 0.016 0.000 1.045 122 T CA -0.084 62.035 62.100 0.031 0.000 1.134 122 T CB 1.063 69.951 68.868 0.034 0.000 0.961 122 T HN 0.245 nan 8.240 nan 0.000 0.545 123 K N 2.039 122.444 120.400 0.007 0.000 2.258 123 K HA 0.171 4.491 4.320 -0.000 0.000 0.264 123 K C 0.284 176.885 176.600 0.002 0.000 1.007 123 K CA -0.577 55.711 56.287 0.002 0.000 0.941 123 K CB 0.596 33.096 32.500 -0.001 0.000 0.966 123 K HN 0.435 nan 8.250 nan 0.000 0.480 124 K N 3.277 123.677 120.400 -0.000 0.000 2.368 124 K HA 0.104 4.424 4.320 -0.000 0.000 0.282 124 K C -1.996 174.603 176.600 -0.002 0.000 1.035 124 K CA -0.794 55.492 56.287 -0.002 0.000 0.973 124 K CB 0.161 32.660 32.500 -0.002 0.000 0.957 124 K HN 0.371 nan 8.250 nan 0.000 0.474 125 P HA 0.383 nan 4.420 nan 0.000 0.289 125 P C -1.430 175.868 177.300 -0.003 0.000 1.300 125 P CA -0.760 62.338 63.100 -0.003 0.000 0.828 125 P CB 1.004 32.702 31.700 -0.004 0.000 1.235 126 K N 0.045 120.444 120.400 -0.003 0.000 2.164 126 K HA 0.227 4.547 4.320 -0.000 0.000 0.258 126 K C 0.947 177.545 176.600 -0.003 0.000 0.951 126 K CA -0.190 56.095 56.287 -0.003 0.000 0.844 126 K CB 0.895 33.394 32.500 -0.002 0.000 1.099 126 K HN 0.212 nan 8.250 nan 0.000 0.435 127 E N 2.197 122.395 120.200 -0.003 0.000 2.086 127 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 127 E C -0.335 176.263 176.600 -0.003 0.000 0.975 127 E CA 1.017 57.415 56.400 -0.004 0.000 0.813 127 E CB -0.160 29.538 29.700 -0.004 0.000 0.768 127 E HN 0.716 nan 8.360 nan 0.000 0.457 128 A N 0.754 123.572 122.820 -0.003 0.000 2.026 128 A HA 0.080 4.400 4.320 -0.000 0.000 0.259 128 A C 0.216 177.799 177.584 -0.002 0.000 1.374 128 A CA 0.660 52.696 52.037 -0.002 0.000 0.717 128 A CB -1.651 17.348 19.000 -0.002 0.000 1.187 128 A HN 0.520 nan 8.150 nan 0.000 0.296 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486