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 3i8g_1_O 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 -0.028 114.525 114.554 -0.001 0.000 2.856 6 T HA 0.081 4.431 4.350 -0.000 0.000 0.329 6 T C 1.717 176.417 174.700 -0.001 0.000 1.094 6 T CA -0.599 61.501 62.100 -0.001 0.000 1.112 6 T CB 0.598 69.466 68.868 -0.001 0.000 1.009 6 T HN 0.229 nan 8.240 nan 0.000 0.550 7 I N 1.764 122.333 120.570 -0.001 0.000 2.068 7 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 7 I C 2.759 178.875 176.117 -0.001 0.000 1.046 7 I CA 1.572 62.872 61.300 -0.001 0.000 1.306 7 I CB -1.859 36.141 38.000 -0.001 0.000 1.023 7 I HN 0.873 nan 8.210 nan 0.000 0.399 8 N N 0.762 119.462 118.700 -0.000 0.000 2.111 8 N HA -0.283 4.457 4.740 -0.000 0.000 0.197 8 N C 1.781 177.291 175.510 -0.000 0.000 1.011 8 N CA 2.040 55.090 53.050 -0.000 0.000 0.880 8 N CB 0.000 38.487 38.487 -0.000 0.000 1.031 8 N HN 0.582 nan 8.380 nan 0.000 0.444 9 Q N -0.002 119.798 119.800 -0.000 0.000 2.123 9 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 9 Q C 2.312 178.311 176.000 -0.000 0.000 0.966 9 Q CA 0.762 56.565 55.803 -0.000 0.000 0.845 9 Q CB 0.034 28.771 28.738 -0.000 0.000 0.907 9 Q HN 0.466 nan 8.270 nan 0.000 0.439 10 L N 0.041 121.263 121.223 -0.000 0.000 2.217 10 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 10 L C 2.251 179.121 176.870 -0.000 0.000 1.107 10 L CA 0.520 55.359 54.840 -0.001 0.000 0.783 10 L CB -0.328 41.730 42.059 -0.001 0.000 0.919 10 L HN 0.094 nan 8.230 nan 0.000 0.442 11 V N 0.047 119.961 119.914 -0.000 0.000 2.358 11 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 11 V C 2.486 178.579 176.094 -0.000 0.000 1.047 11 V CA 1.615 63.915 62.300 -0.000 0.000 1.035 11 V CB -0.505 31.317 31.823 -0.000 0.000 0.658 11 V HN 0.450 nan 8.190 nan 0.000 0.452 12 R N 0.165 120.665 120.500 -0.000 0.000 2.062 12 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 12 R C 2.374 178.674 176.300 -0.000 0.000 1.214 12 R CA 0.824 56.923 56.100 -0.000 0.000 0.951 12 R CB -0.623 29.677 30.300 -0.000 0.000 0.804 12 R HN 0.141 nan 8.270 nan 0.000 0.473 13 K N 0.219 120.619 120.400 -0.000 0.000 2.034 13 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 13 K C 0.568 177.168 176.600 -0.000 0.000 1.051 13 K CA 1.623 57.910 56.287 -0.000 0.000 0.931 13 K CB -0.816 31.684 32.500 -0.000 0.000 0.715 13 K HN 0.617 nan 8.250 nan 0.000 0.446 14 G N 0.133 108.933 108.800 -0.000 0.000 2.757 14 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 14 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 14 G C -0.933 173.966 174.900 -0.000 0.000 1.452 14 G CA -0.453 44.646 45.100 -0.000 0.000 0.922 14 G HN 0.132 nan 8.290 nan 0.000 0.588 15 R N 0.497 120.997 120.500 -0.001 0.000 2.774 15 R HA 0.331 4.671 4.340 -0.000 0.000 0.269 15 R C 0.725 177.024 176.300 -0.001 0.000 1.068 15 R CA -0.022 56.078 56.100 -0.001 0.000 1.180 15 R CB 0.488 30.787 30.300 -0.001 0.000 1.077 15 R HN 0.807 nan 8.270 nan 0.000 0.513 16 E N 1.390 121.590 120.200 -0.001 0.000 2.176 16 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 16 E C -0.840 175.760 176.600 -0.001 0.000 0.893 16 E CA -0.710 55.689 56.400 -0.001 0.000 0.761 16 E CB 1.066 30.765 29.700 -0.000 0.000 1.133 16 E HN -0.010 nan 8.360 nan 0.000 0.409 17 K N 5.657 126.056 120.400 -0.001 0.000 2.231 17 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 17 K C 0.962 177.561 176.600 -0.001 0.000 1.105 17 K CA -0.144 56.142 56.287 -0.001 0.000 0.931 17 K CB -0.019 32.480 32.500 -0.001 0.000 1.296 17 K HN 0.555 nan 8.250 nan 0.000 0.446 18 V N 2.347 122.260 119.914 -0.001 0.000 2.294 18 V HA -0.143 3.977 4.120 -0.000 0.000 0.232 18 V C 0.960 177.054 176.094 -0.001 0.000 0.982 18 V CA 1.096 63.395 62.300 -0.001 0.000 1.014 18 V CB -1.002 30.819 31.823 -0.002 0.000 0.667 18 V HN 1.053 nan 8.190 nan 0.000 0.497 19 R N -0.100 120.399 120.500 -0.002 0.000 4.999 19 R HA 0.023 4.363 4.340 -0.000 0.000 0.189 19 R C -1.531 174.768 176.300 -0.002 0.000 0.821 19 R CA 0.124 56.223 56.100 -0.002 0.000 0.929 19 R CB -0.351 29.949 30.300 0.000 0.000 1.391 19 R HN 1.027 nan 8.270 nan 0.000 0.510 20 K N 2.436 122.834 120.400 -0.003 0.000 2.385 20 K HA 0.499 4.819 4.320 -0.000 0.000 0.248 20 K C -1.229 175.370 176.600 -0.001 0.000 0.955 20 K CA -0.990 55.295 56.287 -0.004 0.000 0.816 20 K CB 1.688 34.183 32.500 -0.008 0.000 1.250 20 K HN 0.384 nan 8.250 nan 0.000 0.434 21 K N 0.592 120.992 120.400 -0.000 0.000 2.350 21 K HA 0.117 4.437 4.320 -0.000 0.000 0.279 21 K C -0.099 176.501 176.600 0.001 0.000 1.027 21 K CA 0.075 56.364 56.287 0.004 0.000 0.969 21 K CB 0.866 33.370 32.500 0.006 0.000 0.954 21 K HN 0.600 nan 8.250 nan 0.000 0.474 22 S N 3.567 119.271 115.700 0.007 0.000 2.681 22 S HA 0.024 4.494 4.470 -0.000 0.000 0.313 22 S C 0.763 175.365 174.600 0.002 0.000 1.137 22 S CA -0.762 57.440 58.200 0.003 0.000 1.045 22 S CB -0.054 63.153 63.200 0.011 0.000 1.208 22 S HN 0.515 nan 8.310 nan 0.000 0.523 23 K N 2.729 123.117 120.400 -0.020 0.000 2.589 23 K HA -0.056 4.264 4.320 -0.000 0.000 0.195 23 K C -0.002 176.553 176.600 -0.075 0.000 1.042 23 K CA 0.503 56.763 56.287 -0.044 0.000 0.940 23 K CB -0.598 31.864 32.500 -0.064 0.000 0.776 23 K HN 0.400 nan 8.250 nan 0.000 0.487 24 V N 2.178 122.078 119.914 -0.024 0.000 2.454 24 V HA 0.169 4.289 4.120 -0.000 0.000 0.267 24 V C -2.601 173.579 176.094 0.143 0.000 0.993 24 V CA -1.259 61.054 62.300 0.022 0.000 0.836 24 V CB 1.789 33.606 31.823 -0.009 0.000 1.055 24 V HN -0.076 nan 8.190 nan 0.000 0.452 25 P HA 0.213 nan 4.420 nan 0.000 0.225 25 P C 0.909 178.181 177.300 -0.048 0.000 1.768 25 P CA 0.092 63.248 63.100 0.093 0.000 0.943 25 P CB 0.318 32.096 31.700 0.131 0.000 1.936 26 A N 1.848 124.692 122.820 0.040 0.000 2.223 26 A HA 0.082 4.402 4.320 -0.000 0.000 0.222 26 A C 0.416 177.914 177.584 -0.144 0.000 1.317 26 A CA -0.055 51.950 52.037 -0.055 0.000 0.985 26 A CB -1.195 17.834 19.000 0.048 0.000 0.858 26 A HN 0.393 nan 8.150 nan 0.000 0.496 27 L N -1.421 119.676 121.223 -0.211 0.000 2.975 27 L HA -0.215 4.125 4.340 -0.000 0.000 0.550 27 L C 0.700 177.535 176.870 -0.059 0.000 1.001 27 L CA 0.687 55.431 54.840 -0.160 0.000 1.291 27 L CB -1.486 40.458 42.059 -0.192 0.000 1.434 27 L HN 0.706 nan 8.230 nan 0.000 0.696 28 K N 2.256 122.644 120.400 -0.019 0.000 3.069 28 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 28 K C 1.075 177.662 176.600 -0.020 0.000 1.082 28 K CA 1.302 57.585 56.287 -0.007 0.000 0.782 28 K CB -1.241 31.258 32.500 -0.002 0.000 1.230 28 K HN 1.706 nan 8.250 nan 0.000 0.488 29 G N -0.465 108.321 108.800 -0.024 0.000 2.420 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.305 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.305 29 G C 0.304 175.168 174.900 -0.059 0.000 0.971 29 G CA 1.099 46.180 45.100 -0.033 0.000 0.843 29 G HN 0.952 nan 8.290 nan 0.000 0.512 30 A N -0.222 122.562 122.820 -0.060 0.000 2.445 30 A HA 0.623 4.943 4.320 -0.000 0.000 0.242 30 A C 0.080 177.560 177.584 -0.174 0.000 1.075 30 A CA -0.322 51.666 52.037 -0.081 0.000 0.777 30 A CB 0.490 19.470 19.000 -0.034 0.000 1.013 30 A HN 0.151 nan 8.150 nan 0.000 0.493 31 P HA -0.111 nan 4.420 nan 0.000 0.217 31 P C -0.278 176.368 177.300 -1.090 0.000 1.151 31 P CA 1.557 64.214 63.100 -0.739 0.000 0.849 31 P CB -0.018 31.197 31.700 -0.809 0.000 0.787 32 F N -3.959 116.000 119.950 0.015 0.000 2.869 32 F HA 0.676 5.203 4.527 -0.000 0.000 0.325 32 F C -0.032 175.779 175.800 0.018 0.000 1.184 32 F CA -1.073 56.942 58.000 0.024 0.000 0.951 32 F CB 1.029 40.044 39.000 0.025 0.000 1.421 32 F HN -0.575 nan 8.300 nan 0.000 0.501 33 R N 0.802 121.450 120.500 0.246 0.000 2.572 33 R HA 0.341 4.681 4.340 -0.000 0.000 0.273 33 R C -1.290 175.085 176.300 0.125 0.000 1.168 33 R CA -0.561 55.610 56.100 0.119 0.000 1.021 33 R CB 1.615 31.916 30.300 0.001 0.000 1.249 33 R HN 0.738 nan 8.270 nan 0.000 0.423 34 R N 1.701 122.278 120.500 0.128 0.000 2.615 34 R HA 0.719 5.059 4.340 -0.000 0.000 0.270 34 R C -0.480 175.837 176.300 0.028 0.000 1.081 34 R CA 0.450 56.618 56.100 0.113 0.000 1.154 34 R CB 0.881 31.209 30.300 0.046 0.000 1.063 34 R HN 0.785 nan 8.270 nan 0.000 0.519 35 G N 0.536 109.341 108.800 0.009 0.000 2.559 35 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 35 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 35 G C -1.842 173.055 174.900 -0.005 0.000 1.424 35 G CA -0.675 44.423 45.100 -0.004 0.000 0.786 35 G HN 0.497 nan 8.290 nan 0.000 0.485 36 V N -0.599 119.318 119.914 0.006 0.000 2.769 36 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 36 V C 0.182 176.298 176.094 0.036 0.000 1.058 36 V CA -0.675 61.638 62.300 0.021 0.000 0.952 36 V CB 1.694 33.536 31.823 0.031 0.000 1.019 36 V HN 0.984 nan 8.190 nan 0.000 0.445 37 C N 2.468 121.792 119.300 0.040 0.000 2.463 37 C HA 0.480 4.940 4.460 -0.000 0.000 0.380 37 C C 1.789 176.793 174.990 0.022 0.000 1.264 37 C CA 0.276 59.312 59.018 0.029 0.000 2.161 37 C CB 0.542 28.296 27.740 0.023 0.000 2.515 37 C HN 1.089 nan 8.230 nan 0.000 0.565 38 T N -0.869 113.695 114.554 0.016 0.000 3.056 38 T HA 0.182 4.532 4.350 -0.000 0.000 0.241 38 T C 0.105 174.797 174.700 -0.013 0.000 1.006 38 T CA 0.327 62.434 62.100 0.011 0.000 1.115 38 T CB -0.058 68.825 68.868 0.025 0.000 0.939 38 T HN 0.474 nan 8.240 nan 0.000 0.462 39 V N 1.972 121.883 119.914 -0.004 0.000 2.524 39 V HA 0.551 4.671 4.120 -0.000 0.000 0.297 39 V C -0.450 175.643 176.094 -0.001 0.000 1.035 39 V CA -1.083 61.212 62.300 -0.008 0.000 0.867 39 V CB 1.949 33.772 31.823 -0.000 0.000 1.004 39 V HN 0.150 nan 8.190 nan 0.000 0.426 40 V N 6.092 126.006 119.914 0.001 0.000 2.162 40 V HA 0.311 4.431 4.120 -0.000 0.000 0.255 40 V C 0.921 177.023 176.094 0.013 0.000 1.304 40 V CA -0.182 62.135 62.300 0.029 0.000 1.198 40 V CB -0.216 31.648 31.823 0.069 0.000 1.333 40 V HN 0.752 nan 8.190 nan 0.000 0.493 41 R N 1.376 121.867 120.500 -0.014 0.000 2.696 41 R HA 0.512 4.852 4.340 -0.000 0.000 0.218 41 R C 0.617 176.882 176.300 -0.059 0.000 1.202 41 R CA -0.041 56.043 56.100 -0.027 0.000 1.043 41 R CB 0.313 30.600 30.300 -0.021 0.000 1.292 41 R HN 0.436 nan 8.270 nan 0.000 0.521 42 T N 0.022 114.543 114.554 -0.055 0.000 3.795 42 T HA 0.160 4.510 4.350 -0.000 0.000 0.215 42 T C 0.011 174.686 174.700 -0.042 0.000 0.588 42 T CA -0.218 61.839 62.100 -0.073 0.000 1.174 42 T CB -0.814 68.017 68.868 -0.062 0.000 1.136 42 T HN 0.360 nan 8.240 nan 0.000 0.538 43 V N 1.596 121.490 119.914 -0.033 0.000 3.950 43 V HA 0.892 5.012 4.120 -0.000 0.000 0.265 43 V C 0.565 176.657 176.094 -0.002 0.000 0.909 43 V CA 0.616 62.910 62.300 -0.009 0.000 0.910 43 V CB 0.265 32.091 31.823 0.005 0.000 1.213 43 V HN 1.050 nan 8.190 nan 0.000 0.409 44 T N -1.765 112.796 114.554 0.011 0.000 2.991 44 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 44 T C -2.076 172.639 174.700 0.026 0.000 1.015 44 T CA -1.146 60.963 62.100 0.016 0.000 1.007 44 T CB 1.531 70.406 68.868 0.011 0.000 1.034 44 T HN 0.933 nan 8.240 nan 0.000 0.446 45 P HA 0.285 nan 4.420 nan 0.000 0.293 45 P C -0.595 176.720 177.300 0.024 0.000 1.285 45 P CA -0.054 63.068 63.100 0.035 0.000 0.775 45 P CB 0.541 32.265 31.700 0.040 0.000 1.351 46 K N -1.875 118.538 120.400 0.021 0.000 2.128 46 K HA 0.323 4.643 4.320 -0.000 0.000 0.254 46 K C 0.431 177.038 176.600 0.012 0.000 0.872 46 K CA -0.553 55.743 56.287 0.015 0.000 0.733 46 K CB -0.172 32.337 32.500 0.015 0.000 1.521 46 K HN 0.244 nan 8.250 nan 0.000 0.406 47 K N -0.456 119.950 120.400 0.009 0.000 1.692 47 K HA -0.206 4.114 4.320 -0.000 0.000 0.132 47 K C -1.522 175.083 176.600 0.007 0.000 1.028 47 K CA 2.462 58.753 56.287 0.007 0.000 0.304 47 K CB -2.292 30.211 32.500 0.006 0.000 0.686 47 K HN 0.748 nan 8.250 nan 0.000 0.815 48 P HA 0.040 nan 4.420 nan 0.000 0.230 48 P C -0.512 176.793 177.300 0.008 0.000 1.168 48 P CA 0.904 64.008 63.100 0.006 0.000 0.793 48 P CB 0.074 31.777 31.700 0.005 0.000 0.851 49 N N 0.115 118.821 118.700 0.010 0.000 2.483 49 N HA 0.311 5.051 4.740 -0.000 0.000 0.269 49 N C -0.332 175.186 175.510 0.015 0.000 1.209 49 N CA -0.181 52.877 53.050 0.013 0.000 0.969 49 N CB 0.618 39.115 38.487 0.017 0.000 1.173 49 N HN -0.063 nan 8.380 nan 0.000 0.475 50 S N -0.190 115.520 115.700 0.016 0.000 2.546 50 S HA 0.778 5.248 4.470 -0.000 0.000 0.272 50 S C -1.119 173.491 174.600 0.017 0.000 1.140 50 S CA -0.175 58.034 58.200 0.015 0.000 0.920 50 S CB 1.341 64.547 63.200 0.011 0.000 1.083 50 S HN 0.804 nan 8.310 nan 0.000 0.476 51 A N 3.378 126.208 122.820 0.018 0.000 5.993 51 A HA 0.699 5.019 4.320 -0.000 0.000 0.146 51 A C -1.842 175.748 177.584 0.011 0.000 0.931 51 A CA -0.442 51.605 52.037 0.017 0.000 1.254 51 A CB -0.020 18.997 19.000 0.029 0.000 2.393 51 A HN 1.046 nan 8.150 nan 0.000 1.132 52 L N 0.795 122.022 121.223 0.007 0.000 2.567 52 L HA 0.216 4.556 4.340 -0.000 0.000 0.294 52 L C -0.638 176.213 176.870 -0.031 0.000 1.365 52 L CA -0.755 54.079 54.840 -0.011 0.000 0.669 52 L CB 0.794 42.843 42.059 -0.018 0.000 0.989 52 L HN 0.532 nan 8.230 nan 0.000 0.519 53 R N 1.827 122.324 120.500 -0.004 0.000 2.494 53 R HA 0.010 4.350 4.340 -0.000 0.000 0.291 53 R C -0.025 176.170 176.300 -0.176 0.000 0.953 53 R CA 0.413 56.497 56.100 -0.027 0.000 1.098 53 R CB 0.007 30.388 30.300 0.135 0.000 0.911 53 R HN 0.295 nan 8.270 nan 0.000 0.407 54 K N 2.470 122.661 120.400 -0.349 0.000 2.263 54 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 54 K C -0.295 175.984 176.600 -0.535 0.000 1.089 54 K CA -0.340 55.709 56.287 -0.397 0.000 0.907 54 K CB 1.113 33.348 32.500 -0.443 0.000 1.148 54 K HN 0.195 nan 8.250 nan 0.000 0.470 55 V N 1.399 121.118 119.914 -0.325 0.000 3.001 55 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 55 V C -0.526 175.495 176.094 -0.121 0.000 1.099 55 V CA -1.049 61.106 62.300 -0.241 0.000 0.989 55 V CB 1.960 33.714 31.823 -0.114 0.000 1.040 55 V HN 0.845 nan 8.190 nan 0.000 0.434 56 A N 2.131 124.915 122.820 -0.061 0.000 2.423 56 A HA 0.842 5.162 4.320 -0.000 0.000 0.304 56 A C -0.798 176.798 177.584 0.020 0.000 1.104 56 A CA -0.818 51.213 52.037 -0.009 0.000 0.757 56 A CB 1.607 20.616 19.000 0.015 0.000 1.313 56 A HN 0.751 nan 8.150 nan 0.000 0.423 57 K N 0.523 120.937 120.400 0.023 0.000 2.206 57 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 57 K C -1.432 175.186 176.600 0.030 0.000 0.967 57 K CA -0.452 55.853 56.287 0.031 0.000 0.844 57 K CB 1.969 34.486 32.500 0.028 0.000 1.099 57 K HN 0.413 nan 8.250 nan 0.000 0.441 58 V N 2.975 122.905 119.914 0.028 0.000 2.588 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 58 V C -0.506 175.602 176.094 0.022 0.000 1.042 58 V CA -0.992 61.322 62.300 0.023 0.000 0.877 58 V CB 1.712 33.544 31.823 0.015 0.000 0.996 58 V HN 0.659 nan 8.190 nan 0.000 0.425 59 R N 4.415 124.934 120.500 0.031 0.000 2.210 59 R HA 0.448 4.788 4.340 -0.000 0.000 0.338 59 R C -0.492 175.831 176.300 0.039 0.000 1.062 59 R CA -0.387 55.739 56.100 0.044 0.000 0.902 59 R CB 0.264 30.589 30.300 0.041 0.000 1.050 59 R HN 0.557 nan 8.270 nan 0.000 0.461 60 L N 3.503 124.761 121.223 0.059 0.000 2.472 60 L HA 0.071 4.411 4.340 -0.000 0.000 0.260 60 L C 2.130 179.034 176.870 0.057 0.000 1.209 60 L CA 0.579 55.437 54.840 0.029 0.000 0.817 60 L CB 0.509 42.546 42.059 -0.037 0.000 1.106 60 L HN 0.999 nan 8.230 nan 0.000 0.479 61 T N -0.552 114.018 114.554 0.027 0.000 2.515 61 T HA -0.275 4.075 4.350 -0.000 0.000 0.246 61 T C 0.929 175.665 174.700 0.058 0.000 1.268 61 T CA 2.012 64.132 62.100 0.033 0.000 1.136 61 T CB -1.006 67.878 68.868 0.027 0.000 0.847 61 T HN 0.646 nan 8.240 nan 0.000 0.442 62 S N 1.475 117.239 115.700 0.107 0.000 3.940 62 S HA 0.551 5.021 4.470 -0.000 0.000 0.210 62 S C 1.418 176.088 174.600 0.116 0.000 1.419 62 S CA -0.133 58.136 58.200 0.115 0.000 0.912 62 S CB -0.266 63.025 63.200 0.150 0.000 1.489 62 S HN 1.342 nan 8.310 nan 0.000 0.469 63 G N 1.075 109.917 108.800 0.071 0.000 2.429 63 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.314 63 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.314 63 G C 0.500 175.433 174.900 0.054 0.000 0.957 63 G CA 1.171 46.299 45.100 0.046 0.000 0.806 63 G HN 0.688 nan 8.290 nan 0.000 0.511 64 Y N -0.207 120.082 120.300 -0.018 0.000 2.169 64 Y HA 0.067 4.617 4.550 -0.000 0.000 0.219 64 Y C 1.592 177.479 175.900 -0.021 0.000 0.994 64 Y CA 2.192 60.278 58.100 -0.023 0.000 0.986 64 Y CB 0.138 38.571 38.460 -0.046 0.000 0.961 64 Y HN 0.481 nan 8.280 nan 0.000 0.518 65 E N -0.882 119.449 120.200 0.217 0.000 7.465 65 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 65 E C -1.826 174.833 176.600 0.099 0.000 0.901 65 E CA 0.235 56.698 56.400 0.105 0.000 1.685 65 E CB -1.126 28.613 29.700 0.066 0.000 0.895 65 E HN 0.200 nan 8.360 nan 0.000 0.266 66 V N -0.832 119.106 119.914 0.040 0.000 3.141 66 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 66 V C 0.449 176.577 176.094 0.056 0.000 1.157 66 V CA -0.555 61.771 62.300 0.044 0.000 1.041 66 V CB 1.930 33.708 31.823 -0.075 0.000 1.071 66 V HN 0.523 nan 8.190 nan 0.000 0.441 67 T N -0.382 114.242 114.554 0.118 0.000 2.799 67 T HA 0.834 5.184 4.350 -0.000 0.000 0.286 67 T C -0.178 174.621 174.700 0.165 0.000 0.973 67 T CA 0.021 62.188 62.100 0.113 0.000 1.035 67 T CB 1.200 70.130 68.868 0.103 0.000 0.932 67 T HN 1.655 nan 8.240 nan 0.000 0.469 68 A N 3.130 126.023 122.820 0.122 0.000 2.356 68 A HA 0.618 4.938 4.320 -0.000 0.000 0.310 68 A C -0.823 176.814 177.584 0.088 0.000 1.075 68 A CA -0.994 51.133 52.037 0.151 0.000 0.746 68 A CB 0.883 19.971 19.000 0.146 0.000 1.221 68 A HN 0.892 nan 8.150 nan 0.000 0.443 69 Y N 2.639 122.882 120.300 -0.095 0.000 2.426 69 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 69 Y C -0.037 175.761 175.900 -0.170 0.000 1.256 69 Y CA -0.105 57.876 58.100 -0.197 0.000 1.451 69 Y CB 0.546 38.760 38.460 -0.411 0.000 1.342 69 Y HN 0.465 nan 8.280 nan 0.000 0.600 70 I N 7.045 127.214 120.570 -0.667 0.000 2.371 70 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 70 I C -2.373 173.633 176.117 -0.185 0.000 1.031 70 I CA -2.744 58.358 61.300 -0.331 0.000 1.180 70 I CB 0.420 38.166 38.000 -0.423 0.000 1.336 70 I HN 0.490 nan 8.210 nan 0.000 0.467 71 P HA 0.287 nan 4.420 nan 0.000 0.271 71 P C 0.662 178.184 177.300 0.370 0.000 1.244 71 P CA 0.507 63.920 63.100 0.522 0.000 0.793 71 P CB 0.644 32.663 31.700 0.533 0.000 0.984 72 G N 0.487 109.504 108.800 0.361 0.000 2.641 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 72 G C -0.998 173.896 174.900 -0.011 0.000 1.315 72 G CA -0.325 44.752 45.100 -0.038 0.000 0.907 72 G HN 0.566 nan 8.290 nan 0.000 0.572 73 E N 0.117 120.283 120.200 -0.057 0.000 2.199 73 E HA 0.568 4.918 4.350 -0.000 0.000 0.269 73 E C 0.465 177.071 176.600 0.009 0.000 0.899 73 E CA 0.034 56.418 56.400 -0.027 0.000 0.772 73 E CB 1.475 31.150 29.700 -0.042 0.000 1.155 73 E HN 2.134 nan 8.360 nan 0.000 0.408 74 G N 2.504 111.325 108.800 0.036 0.000 2.814 74 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.677 74 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.677 74 G C -1.061 173.958 174.900 0.198 0.000 1.429 74 G CA -0.234 44.925 45.100 0.098 0.000 0.868 74 G HN 0.997 nan 8.290 nan 0.000 0.553 75 H N -0.553 118.508 119.070 -0.015 0.000 3.041 75 H HA 0.260 4.816 4.556 -0.000 0.000 0.293 75 H C 0.296 175.618 175.328 -0.009 0.000 1.166 75 H CA -0.178 55.864 56.048 -0.009 0.000 1.529 75 H CB -0.061 29.689 29.762 -0.020 0.000 2.050 75 H HN 0.915 nan 8.280 nan 0.000 0.505 76 N N 3.429 121.989 118.700 -0.234 0.000 2.336 76 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 76 N C 0.010 175.340 175.510 -0.301 0.000 1.113 76 N CA -0.317 52.575 53.050 -0.265 0.000 0.858 76 N CB 0.649 39.074 38.487 -0.102 0.000 0.970 76 N HN 0.481 nan 8.380 nan 0.000 0.471 77 L N 1.445 122.465 121.223 -0.339 0.000 2.490 77 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 77 L C 0.803 177.587 176.870 -0.145 0.000 1.201 77 L CA 0.291 55.074 54.840 -0.096 0.000 0.869 77 L CB 0.345 42.528 42.059 0.206 0.000 1.123 77 L HN 0.402 nan 8.230 nan 0.000 0.484 78 Q N 0.798 120.562 119.800 -0.061 0.000 2.885 78 Q HA 0.240 4.580 4.340 -0.000 0.000 0.353 78 Q C 0.285 176.244 176.000 -0.068 0.000 0.784 78 Q CA -0.778 54.986 55.803 -0.064 0.000 0.840 78 Q CB 0.809 29.494 28.738 -0.087 0.000 1.306 78 Q HN 0.353 nan 8.270 nan 0.000 0.510 79 E N 1.010 121.131 120.200 -0.132 0.000 1.986 79 E HA -0.255 4.095 4.350 -0.000 0.000 0.229 79 E C 0.354 176.806 176.600 -0.247 0.000 0.997 79 E CA 2.561 58.799 56.400 -0.271 0.000 0.894 79 E CB -0.619 28.794 29.700 -0.477 0.000 0.813 79 E HN 0.655 nan 8.360 nan 0.000 0.549 80 H N -0.486 118.581 119.070 -0.006 0.000 2.820 80 H HA 0.320 4.876 4.556 -0.000 0.000 0.291 80 H C -0.604 174.717 175.328 -0.013 0.000 1.412 80 H CA -0.006 56.036 56.048 -0.009 0.000 1.176 80 H CB -0.376 29.379 29.762 -0.012 0.000 1.467 80 H HN 0.070 nan 8.280 nan 0.000 0.517 81 S N 0.039 115.774 115.700 0.058 0.000 2.499 81 S HA 0.368 4.838 4.470 -0.000 0.000 0.279 81 S C 0.338 174.959 174.600 0.034 0.000 1.219 81 S CA -1.027 57.197 58.200 0.040 0.000 1.062 81 S CB 1.530 64.745 63.200 0.023 0.000 0.978 81 S HN 0.089 nan 8.310 nan 0.000 0.489 82 V N 2.906 122.826 119.914 0.010 0.000 2.924 82 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 82 V C 0.432 176.557 176.094 0.052 0.000 1.073 82 V CA -0.444 61.831 62.300 -0.041 0.000 1.098 82 V CB 1.011 32.724 31.823 -0.184 0.000 1.000 82 V HN 0.868 nan 8.190 nan 0.000 0.484 83 V N 4.129 124.098 119.914 0.092 0.000 3.108 83 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 83 V C -1.366 174.934 176.094 0.342 0.000 1.436 83 V CA -0.576 61.882 62.300 0.263 0.000 1.001 83 V CB 2.186 34.098 31.823 0.149 0.000 1.141 83 V HN 0.817 nan 8.190 nan 0.000 0.443 84 L N 5.408 126.850 121.223 0.365 0.000 2.292 84 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 84 L C -0.172 176.783 176.870 0.141 0.000 1.065 84 L CA -0.398 54.579 54.840 0.229 0.000 0.806 84 L CB 1.504 43.527 42.059 -0.060 0.000 1.175 84 L HN 0.782 nan 8.230 nan 0.000 0.431 85 I N 4.592 125.262 120.570 0.166 0.000 2.834 85 I HA 0.258 4.428 4.170 -0.000 0.000 0.305 85 I C 0.841 177.129 176.117 0.285 0.000 1.008 85 I CA 0.318 61.725 61.300 0.179 0.000 1.273 85 I CB 1.119 39.177 38.000 0.097 0.000 1.432 85 I HN 0.699 nan 8.210 nan 0.000 0.557 86 R N 2.685 123.374 120.500 0.315 0.000 2.551 86 R HA 0.305 4.645 4.340 -0.000 0.000 0.316 86 R C 0.127 176.577 176.300 0.249 0.000 0.934 86 R CA 0.492 56.820 56.100 0.380 0.000 1.117 86 R CB 0.294 30.783 30.300 0.315 0.000 1.626 86 R HN 0.976 nan 8.270 nan 0.000 0.513 87 G N -0.079 108.894 108.800 0.288 0.000 2.755 87 G HA2 0.171 4.131 3.960 -0.000 0.000 0.686 87 G HA3 0.171 4.131 3.960 -0.000 0.000 0.686 87 G C -0.039 174.893 174.900 0.053 0.000 1.427 87 G CA -0.344 44.858 45.100 0.170 0.000 0.873 87 G HN 0.812 nan 8.290 nan 0.000 0.580 88 G N -0.028 108.736 108.800 -0.061 0.000 3.435 88 G HA2 0.379 4.339 3.960 -0.000 0.000 0.683 88 G HA3 0.379 4.339 3.960 -0.000 0.000 0.683 88 G C 0.036 174.922 174.900 -0.024 0.000 1.189 88 G CA 0.659 45.697 45.100 -0.104 0.000 1.069 88 G HN 1.228 nan 8.290 nan 0.000 0.508 89 R N -0.097 120.353 120.500 -0.082 0.000 3.271 89 R HA 0.616 4.956 4.340 -0.000 0.000 0.245 89 R C 0.039 176.357 176.300 0.028 0.000 1.112 89 R CA 0.372 56.438 56.100 -0.057 0.000 1.102 89 R CB 0.342 30.591 30.300 -0.084 0.000 0.928 89 R HN 0.776 nan 8.270 nan 0.000 0.497 90 V N 1.551 121.459 119.914 -0.009 0.000 2.818 90 V HA 0.072 4.192 4.120 -0.000 0.000 0.256 90 V C -0.551 175.524 176.094 -0.031 0.000 0.925 90 V CA -0.585 61.697 62.300 -0.031 0.000 0.908 90 V CB 1.174 32.957 31.823 -0.067 0.000 1.052 90 V HN 0.719 nan 8.190 nan 0.000 0.498 91 K N 2.236 122.616 120.400 -0.033 0.000 2.620 91 K HA -0.008 4.312 4.320 -0.000 0.000 0.234 91 K C 0.283 176.874 176.600 -0.016 0.000 1.194 91 K CA 0.882 57.154 56.287 -0.024 0.000 1.186 91 K CB -0.134 32.351 32.500 -0.025 0.000 1.270 91 K HN 0.727 nan 8.250 nan 0.000 0.235 92 D N 0.212 120.607 120.400 -0.008 0.000 2.289 92 D HA 0.101 4.741 4.640 -0.000 0.000 0.586 92 D C -1.075 175.237 176.300 0.022 0.000 0.915 92 D CA -0.142 53.861 54.000 0.005 0.000 1.135 92 D CB 0.326 41.127 40.800 0.002 0.000 1.488 92 D HN 0.238 nan 8.370 nan 0.000 0.398 93 L N 2.080 123.318 121.223 0.025 0.000 2.377 93 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 93 L C -2.456 174.434 176.870 0.034 0.000 0.991 93 L CA -1.654 53.213 54.840 0.044 0.000 0.851 93 L CB 1.948 44.055 42.059 0.079 0.000 1.218 93 L HN -0.235 nan 8.230 nan 0.000 0.420 94 P HA 0.157 nan 4.420 nan 0.000 0.265 94 P C 0.750 178.072 177.300 0.037 0.000 1.222 94 P CA 0.466 63.582 63.100 0.026 0.000 0.767 94 P CB 0.861 32.575 31.700 0.023 0.000 0.801 95 G N 1.710 110.533 108.800 0.039 0.000 2.134 95 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.209 95 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.209 95 G C -0.231 174.718 174.900 0.082 0.000 0.993 95 G CA -0.430 44.705 45.100 0.058 0.000 0.669 95 G HN 0.497 nan 8.290 nan 0.000 0.519 96 V N 0.197 120.150 119.914 0.066 0.000 2.443 96 V HA 0.641 4.761 4.120 -0.000 0.000 0.293 96 V C 0.606 176.714 176.094 0.023 0.000 1.021 96 V CA -0.691 61.664 62.300 0.092 0.000 0.848 96 V CB 1.560 33.444 31.823 0.102 0.000 0.998 96 V HN 0.336 nan 8.190 nan 0.000 0.424 97 R N 3.185 123.662 120.500 -0.039 0.000 2.616 97 R HA 0.358 4.698 4.340 -0.000 0.000 0.427 97 R C -1.376 174.536 176.300 -0.647 0.000 1.030 97 R CA -0.138 55.742 56.100 -0.367 0.000 1.133 97 R CB 0.835 30.796 30.300 -0.565 0.000 1.444 97 R HN 0.679 nan 8.270 nan 0.000 0.578 98 Y N -0.888 119.482 120.300 0.116 0.000 2.362 98 Y HA 0.330 4.880 4.550 -0.000 0.000 0.326 98 Y C -0.126 175.891 175.900 0.194 0.000 1.083 98 Y CA -1.250 56.933 58.100 0.139 0.000 1.073 98 Y CB 0.967 39.480 38.460 0.088 0.000 1.211 98 Y HN -0.029 nan 8.280 nan 0.000 0.433 99 H N 2.201 121.391 119.070 0.200 0.000 2.505 99 H HA 0.517 5.073 4.556 -0.000 0.000 0.351 99 H C -0.378 175.058 175.328 0.179 0.000 1.151 99 H CA -0.316 55.840 56.048 0.181 0.000 1.339 99 H CB 0.997 30.824 29.762 0.108 0.000 1.483 99 H HN 0.600 nan 8.280 nan 0.000 0.558 100 I N 2.274 122.989 120.570 0.241 0.000 2.385 100 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 100 I C -0.345 175.863 176.117 0.151 0.000 0.988 100 I CA -0.748 60.654 61.300 0.171 0.000 1.265 100 I CB 1.261 39.334 38.000 0.121 0.000 1.388 100 I HN 0.183 nan 8.210 nan 0.000 0.480 101 V N 7.435 127.402 119.914 0.089 0.000 2.455 101 V HA 0.258 4.378 4.120 -0.000 0.000 0.273 101 V C 0.674 176.768 176.094 -0.001 0.000 1.045 101 V CA -0.584 61.720 62.300 0.007 0.000 0.976 101 V CB 0.421 32.172 31.823 -0.121 0.000 0.993 101 V HN 0.685 nan 8.190 nan 0.000 0.475 102 R N 3.212 123.722 120.500 0.017 0.000 2.652 102 R HA 0.421 4.761 4.340 -0.000 0.000 0.271 102 R C 1.488 177.782 176.300 -0.011 0.000 1.129 102 R CA 0.138 56.262 56.100 0.040 0.000 1.200 102 R CB 0.102 30.465 30.300 0.104 0.000 1.146 102 R HN 0.996 nan 8.270 nan 0.000 0.581 103 G N -0.290 108.516 108.800 0.009 0.000 2.216 103 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 103 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 103 G C 0.051 174.909 174.900 -0.070 0.000 0.981 103 G CA 0.751 45.841 45.100 -0.017 0.000 0.658 103 G HN 0.339 nan 8.290 nan 0.000 0.539 104 V N 0.080 119.926 119.914 -0.114 0.000 2.459 104 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 104 V C 0.875 176.886 176.094 -0.139 0.000 1.029 104 V CA -0.306 61.833 62.300 -0.267 0.000 0.874 104 V CB 0.574 32.115 31.823 -0.470 0.000 0.985 104 V HN 0.511 nan 8.190 nan 0.000 0.438 105 Y N 1.550 121.835 120.300 -0.024 0.000 2.887 105 Y HA -0.384 4.166 4.550 -0.000 0.000 0.467 105 Y C 1.459 177.356 175.900 -0.005 0.000 1.191 105 Y CA 0.839 58.932 58.100 -0.013 0.000 2.537 105 Y CB -0.942 37.511 38.460 -0.011 0.000 1.225 105 Y HN 0.575 nan 8.280 nan 0.000 0.630 106 D N 1.042 121.571 120.400 0.216 0.000 2.347 106 D HA 0.222 4.862 4.640 -0.000 0.000 0.213 106 D C 0.404 176.751 176.300 0.079 0.000 0.985 106 D CA 1.043 55.105 54.000 0.104 0.000 0.879 106 D CB -0.236 40.607 40.800 0.071 0.000 0.919 106 D HN 0.506 nan 8.370 nan 0.000 0.526 107 A N 0.780 123.658 122.820 0.097 0.000 2.404 107 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 107 A C 0.331 177.947 177.584 0.053 0.000 1.144 107 A CA -0.286 51.797 52.037 0.076 0.000 0.806 107 A CB 0.254 19.304 19.000 0.083 0.000 1.080 107 A HN 0.123 nan 8.150 nan 0.000 0.509 108 A N 2.720 125.571 122.820 0.051 0.000 2.303 108 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 108 A C 0.840 178.460 177.584 0.060 0.000 1.149 108 A CA 0.046 52.108 52.037 0.041 0.000 0.822 108 A CB 0.422 19.438 19.000 0.026 0.000 1.131 108 A HN 1.597 nan 8.150 nan 0.000 0.493 109 G N -0.243 108.589 108.800 0.053 0.000 2.614 109 G HA2 0.427 4.387 3.960 -0.000 0.000 0.239 109 G HA3 0.427 4.387 3.960 -0.000 0.000 0.239 109 G C -0.004 174.943 174.900 0.078 0.000 1.240 109 G CA -0.359 44.788 45.100 0.079 0.000 0.842 109 G HN 0.871 nan 8.290 nan 0.000 0.584 110 V N 1.642 121.616 119.914 0.099 0.000 2.493 110 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 110 V C 0.819 176.924 176.094 0.020 0.000 1.016 110 V CA 0.103 62.429 62.300 0.043 0.000 1.097 110 V CB 0.191 31.995 31.823 -0.032 0.000 0.947 110 V HN 0.660 nan 8.190 nan 0.000 0.479 111 K N 4.249 124.656 120.400 0.012 0.000 2.436 111 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 111 K C 0.585 177.181 176.600 -0.006 0.000 0.999 111 K CA 0.032 56.322 56.287 0.005 0.000 0.980 111 K CB 0.089 32.591 32.500 0.003 0.000 0.919 111 K HN 0.766 nan 8.250 nan 0.000 0.484 112 D N -0.296 120.102 120.400 -0.003 0.000 3.006 112 D HA -0.197 4.443 4.640 -0.000 0.000 0.208 112 D C -0.008 176.283 176.300 -0.014 0.000 1.116 112 D CA 1.139 55.135 54.000 -0.008 0.000 0.998 112 D CB -0.734 40.059 40.800 -0.012 0.000 1.124 112 D HN 0.496 nan 8.370 nan 0.000 0.413 113 R N 1.288 121.777 120.500 -0.018 0.000 2.537 113 R HA 0.204 4.543 4.340 -0.000 0.000 0.280 113 R C 1.259 177.560 176.300 0.001 0.000 1.058 113 R CA 0.719 56.802 56.100 -0.028 0.000 1.057 113 R CB 0.510 30.788 30.300 -0.036 0.000 0.973 113 R HN 0.113 nan 8.270 nan 0.000 0.438 114 K N 2.307 122.707 120.400 0.001 0.000 2.493 114 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 114 K C -0.234 176.381 176.600 0.025 0.000 1.355 114 K CA 0.041 56.336 56.287 0.014 0.000 0.953 114 K CB 0.585 33.089 32.500 0.006 0.000 1.316 114 K HN 0.362 nan 8.250 nan 0.000 0.522 115 K N 1.919 122.334 120.400 0.025 0.000 2.172 115 K HA 0.120 4.440 4.320 -0.000 0.000 0.276 115 K C 0.142 176.790 176.600 0.081 0.000 1.013 115 K CA 0.240 56.550 56.287 0.040 0.000 0.913 115 K CB 1.535 34.052 32.500 0.028 0.000 1.055 115 K HN 0.225 nan 8.250 nan 0.000 0.461 116 S N 0.569 116.321 115.700 0.085 0.000 3.350 116 S HA -0.293 4.177 4.470 -0.000 0.000 0.341 116 S C 0.903 175.615 174.600 0.187 0.000 1.176 116 S CA 1.549 59.820 58.200 0.118 0.000 0.972 116 S CB -1.758 61.529 63.200 0.145 0.000 0.953 116 S HN 0.901 nan 8.310 nan 0.000 0.565 117 R N 0.582 121.173 120.500 0.153 0.000 2.395 117 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 117 R C 1.754 178.135 176.300 0.135 0.000 1.076 117 R CA 1.152 57.361 56.100 0.183 0.000 1.059 117 R CB -0.516 29.846 30.300 0.103 0.000 0.860 117 R HN 0.489 nan 8.270 nan 0.000 0.476 118 S N 1.343 117.089 115.700 0.078 0.000 2.377 118 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 118 S C 1.223 175.798 174.600 -0.041 0.000 1.030 118 S CA 0.593 58.803 58.200 0.016 0.000 0.970 118 S CB 0.124 63.325 63.200 0.001 0.000 0.830 118 S HN 0.487 nan 8.310 nan 0.000 0.473 119 K N -0.109 120.223 120.400 -0.114 0.000 2.569 119 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 119 K C -0.454 175.745 176.600 -0.668 0.000 1.026 119 K CA 0.320 56.391 56.287 -0.360 0.000 1.093 119 K CB 0.016 32.242 32.500 -0.456 0.000 0.849 119 K HN 0.492 nan 8.250 nan 0.000 0.509 120 Y N -0.519 119.795 120.300 0.024 0.000 2.809 120 Y HA 0.194 4.744 4.550 -0.000 0.000 0.251 120 Y C 0.760 176.670 175.900 0.017 0.000 1.136 120 Y CA -0.804 57.316 58.100 0.032 0.000 1.185 120 Y CB 0.891 39.373 38.460 0.037 0.000 1.260 120 Y HN 0.133 nan 8.280 nan 0.000 0.576 121 G N 1.910 110.758 108.800 0.079 0.000 2.395 121 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 121 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 121 G C -0.127 174.808 174.900 0.057 0.000 0.953 121 G CA 1.110 46.235 45.100 0.041 0.000 1.207 121 G HN 0.231 nan 8.290 nan 0.000 0.503 122 T N 2.499 117.093 114.554 0.066 0.000 2.864 122 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 122 T C 0.619 175.339 174.700 0.034 0.000 1.011 122 T CA -0.936 61.195 62.100 0.052 0.000 0.975 122 T CB 1.521 70.427 68.868 0.065 0.000 0.962 122 T HN 0.338 nan 8.240 nan 0.000 0.448 123 K N 1.747 122.160 120.400 0.021 0.000 2.274 123 K HA 0.051 4.370 4.320 -0.000 0.000 0.255 123 K C 0.536 177.145 176.600 0.015 0.000 1.005 123 K CA -0.302 55.993 56.287 0.013 0.000 0.864 123 K CB 0.373 32.878 32.500 0.008 0.000 1.013 123 K HN 0.383 nan 8.250 nan 0.000 0.519 124 K N 3.291 123.697 120.400 0.011 0.000 2.315 124 K HA 0.078 4.398 4.320 -0.000 0.000 0.291 124 K C -2.112 174.494 176.600 0.009 0.000 1.074 124 K CA -1.235 55.059 56.287 0.011 0.000 0.936 124 K CB -0.108 32.397 32.500 0.008 0.000 1.049 124 K HN 0.265 nan 8.250 nan 0.000 0.471 125 P HA 0.002 nan 4.420 nan 0.000 0.267 125 P C -0.933 176.371 177.300 0.006 0.000 1.205 125 P CA -0.100 63.004 63.100 0.008 0.000 0.765 125 P CB 0.737 32.442 31.700 0.008 0.000 0.828 126 K N 2.995 123.397 120.400 0.005 0.000 2.339 126 K HA 0.011 4.331 4.320 -0.000 0.000 0.286 126 K C 1.294 177.896 176.600 0.003 0.000 1.050 126 K CA -0.367 55.923 56.287 0.004 0.000 0.956 126 K CB 0.645 33.147 32.500 0.003 0.000 0.990 126 K HN 0.314 nan 8.250 nan 0.000 0.475 127 E N 3.164 123.366 120.200 0.003 0.000 2.016 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 127 E C 1.223 177.825 176.600 0.002 0.000 0.985 127 E CA 1.331 57.732 56.400 0.003 0.000 0.802 127 E CB -0.402 29.299 29.700 0.003 0.000 0.762 127 E HN 0.817 nan 8.360 nan 0.000 0.448 128 A N 0.239 123.060 122.820 0.002 0.000 3.829 128 A HA -0.200 4.120 4.320 -0.000 0.000 0.264 128 A C 1.003 178.588 177.584 0.002 0.000 0.998 128 A CA 1.514 53.552 52.037 0.002 0.000 1.270 128 A CB -1.844 17.157 19.000 0.002 0.000 1.063 128 A HN 0.589 nan 8.150 nan 0.000 0.879 129 A N 0.000 122.821 122.820 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 52.038 52.037 0.001 0.000 0.836 129 A CB 0.000 19.001 19.000 0.001 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486