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 3oi4_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 0.203 114.757 114.554 -0.000 0.000 2.882 6 T HA -0.049 4.301 4.350 0.000 0.000 0.330 6 T C 1.535 176.234 174.700 -0.000 0.000 1.075 6 T CA -0.233 61.866 62.100 -0.000 0.000 1.129 6 T CB 0.494 69.362 68.868 -0.000 0.000 1.071 6 T HN 0.256 nan 8.240 nan 0.000 0.531 7 I N 2.330 122.900 120.570 -0.000 0.000 2.118 7 I HA -0.232 3.938 4.170 0.000 0.000 0.241 7 I C 2.712 178.829 176.117 -0.000 0.000 1.070 7 I CA 2.127 63.427 61.300 -0.000 0.000 1.327 7 I CB -1.564 36.435 38.000 -0.000 0.000 1.034 7 I HN 0.932 nan 8.210 nan 0.000 0.405 8 N N 0.640 119.340 118.700 -0.000 0.000 2.036 8 N HA -0.259 4.481 4.740 0.000 0.000 0.195 8 N C 1.772 177.282 175.510 -0.000 0.000 1.037 8 N CA 1.607 54.657 53.050 -0.000 0.000 0.855 8 N CB 0.014 38.501 38.487 -0.000 0.000 1.033 8 N HN 0.487 nan 8.380 nan 0.000 0.423 9 Q N 0.697 120.497 119.800 -0.000 0.000 1.978 9 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 9 Q C 2.436 178.436 176.000 -0.000 0.000 1.013 9 Q CA 1.998 57.800 55.803 -0.000 0.000 0.869 9 Q CB -0.513 28.224 28.738 -0.000 0.000 0.953 9 Q HN 0.481 nan 8.270 nan 0.000 0.415 10 L N 0.401 121.624 121.223 -0.000 0.000 2.085 10 L HA -0.277 4.063 4.340 0.000 0.000 0.218 10 L C 2.512 179.382 176.870 -0.000 0.000 1.080 10 L CA 1.312 56.151 54.840 -0.000 0.000 0.776 10 L CB -1.087 40.972 42.059 -0.000 0.000 0.891 10 L HN 0.172 nan 8.230 nan 0.000 0.437 11 V N -0.416 119.498 119.914 -0.000 0.000 2.332 11 V HA -0.276 3.844 4.120 0.000 0.000 0.248 11 V C 2.468 178.562 176.094 0.000 0.000 1.055 11 V CA 1.744 64.044 62.300 -0.000 0.000 1.038 11 V CB -0.633 31.190 31.823 -0.000 0.000 0.651 11 V HN 0.460 nan 8.190 nan 0.000 0.450 12 R N 0.021 120.521 120.500 0.000 0.000 1.583 12 R HA 0.039 4.379 4.340 0.000 0.000 0.125 12 R C 2.220 178.520 176.300 0.000 0.000 0.977 12 R CA 0.323 56.423 56.100 0.000 0.000 1.738 12 R CB -0.638 29.662 30.300 0.000 0.000 0.679 12 R HN 0.106 nan 8.270 nan 0.000 0.652 13 K N 0.333 120.733 120.400 0.000 0.000 2.169 13 K HA -0.189 4.131 4.320 0.000 0.000 0.213 13 K C 0.838 177.438 176.600 0.000 0.000 1.050 13 K CA 1.607 57.895 56.287 0.000 0.000 0.935 13 K CB -1.117 31.383 32.500 0.000 0.000 0.722 13 K HN 0.757 nan 8.250 nan 0.000 0.468 14 G N 0.172 108.972 108.800 -0.000 0.000 2.881 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.681 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.681 14 G C -0.988 173.912 174.900 -0.000 0.000 1.567 14 G CA -0.322 44.778 45.100 -0.000 0.000 1.013 14 G HN 0.123 nan 8.290 nan 0.000 0.580 15 R N 0.721 121.221 120.500 -0.000 0.000 2.442 15 R HA 0.225 4.565 4.340 0.000 0.000 0.291 15 R C 0.806 177.106 176.300 -0.001 0.000 1.069 15 R CA -0.203 55.897 56.100 -0.001 0.000 1.022 15 R CB 0.877 31.176 30.300 -0.001 0.000 0.976 15 R HN 0.777 nan 8.270 nan 0.000 0.443 16 E N 2.753 122.953 120.200 -0.001 0.000 2.167 16 E HA 0.053 4.403 4.350 0.000 0.000 0.284 16 E C -0.547 176.053 176.600 -0.001 0.000 1.016 16 E CA -0.576 55.824 56.400 -0.001 0.000 0.817 16 E CB 0.770 30.470 29.700 -0.000 0.000 1.080 16 E HN 0.033 nan 8.360 nan 0.000 0.397 17 K N 3.732 124.132 120.400 -0.001 0.000 2.249 17 K HA 0.049 4.369 4.320 0.000 0.000 0.280 17 K C 1.117 177.716 176.600 -0.001 0.000 1.033 17 K CA -0.022 56.264 56.287 -0.001 0.000 0.946 17 K CB 1.494 33.993 32.500 -0.001 0.000 1.005 17 K HN 0.538 nan 8.250 nan 0.000 0.469 18 V N 2.153 122.065 119.914 -0.002 0.000 2.214 18 V HA -0.093 4.027 4.120 0.000 0.000 0.244 18 V C 0.728 176.820 176.094 -0.002 0.000 1.045 18 V CA 1.077 63.376 62.300 -0.002 0.000 0.993 18 V CB -0.842 30.979 31.823 -0.004 0.000 0.633 18 V HN 1.100 nan 8.190 nan 0.000 0.449 19 R N 0.981 121.480 120.500 -0.003 0.000 1.331 19 R HA -0.121 4.219 4.340 0.000 0.000 0.415 19 R C -0.623 175.675 176.300 -0.003 0.000 1.317 19 R CA 0.645 56.743 56.100 -0.002 0.000 1.070 19 R CB -0.486 29.814 30.300 -0.000 0.000 3.226 19 R HN 0.931 nan 8.270 nan 0.000 0.497 20 K N 3.780 124.177 120.400 -0.005 0.000 2.208 20 K HA 0.446 4.766 4.320 0.000 0.000 0.247 20 K C -0.918 175.678 176.600 -0.006 0.000 0.953 20 K CA -0.901 55.382 56.287 -0.007 0.000 0.837 20 K CB 1.304 33.798 32.500 -0.010 0.000 1.131 20 K HN 0.334 nan 8.250 nan 0.000 0.431 21 K N 0.828 121.224 120.400 -0.006 0.000 2.339 21 K HA 0.071 4.391 4.320 0.000 0.000 0.286 21 K C 0.075 176.669 176.600 -0.011 0.000 1.050 21 K CA -0.063 56.222 56.287 -0.004 0.000 0.956 21 K CB 0.897 33.396 32.500 -0.001 0.000 0.990 21 K HN 0.648 nan 8.250 nan 0.000 0.475 22 S N 3.528 119.223 115.700 -0.008 0.000 2.858 22 S HA -0.064 4.406 4.470 0.000 0.000 0.328 22 S C 1.166 175.748 174.600 -0.029 0.000 1.149 22 S CA -0.032 58.157 58.200 -0.018 0.000 1.421 22 S CB -0.443 62.751 63.200 -0.010 0.000 1.461 22 S HN 0.647 nan 8.310 nan 0.000 0.587 23 K N 2.787 123.161 120.400 -0.044 0.000 2.248 23 K HA -0.166 4.154 4.320 0.000 0.000 0.208 23 K C -0.037 176.498 176.600 -0.108 0.000 1.044 23 K CA 1.425 57.672 56.287 -0.067 0.000 0.933 23 K CB 0.001 32.457 32.500 -0.074 0.000 0.723 23 K HN 0.517 nan 8.250 nan 0.000 0.475 24 V N 1.639 121.489 119.914 -0.107 0.000 2.498 24 V HA 0.157 4.277 4.120 0.000 0.000 0.283 24 V C -2.526 173.566 176.094 -0.003 0.000 1.015 24 V CA -1.237 60.968 62.300 -0.158 0.000 0.867 24 V CB 1.861 33.525 31.823 -0.265 0.000 1.025 24 V HN 0.079 nan 8.190 nan 0.000 0.441 25 P HA 0.210 nan 4.420 nan 0.000 0.225 25 P C 0.507 177.796 177.300 -0.018 0.000 1.813 25 P CA -0.118 62.999 63.100 0.029 0.000 1.013 25 P CB 0.666 32.375 31.700 0.014 0.000 1.961 26 A N 3.094 125.969 122.820 0.093 0.000 2.223 26 A HA 0.173 4.493 4.320 0.000 0.000 0.222 26 A C 0.804 178.340 177.584 -0.080 0.000 1.317 26 A CA 0.171 52.217 52.037 0.015 0.000 0.985 26 A CB -0.855 18.202 19.000 0.094 0.000 0.858 26 A HN 0.348 nan 8.150 nan 0.000 0.496 27 L N -2.578 118.571 121.223 -0.123 0.000 7.421 27 L HA -0.209 4.131 4.340 0.000 0.000 0.182 27 L C 0.590 177.446 176.870 -0.023 0.000 1.126 27 L CA 1.225 56.017 54.840 -0.081 0.000 1.278 27 L CB -1.289 40.722 42.059 -0.080 0.000 2.715 27 L HN 0.652 nan 8.230 nan 0.000 1.127 28 K N 1.638 122.039 120.400 0.001 0.000 2.602 28 K HA -0.026 4.294 4.320 0.000 0.000 0.206 28 K C 1.110 177.710 176.600 0.000 0.000 0.915 28 K CA 0.871 57.164 56.287 0.009 0.000 1.341 28 K CB -1.546 30.965 32.500 0.018 0.000 0.977 28 K HN 0.874 nan 8.250 nan 0.000 0.322 29 G N 1.078 109.874 108.800 -0.007 0.000 2.425 29 G HA2 -0.269 3.691 3.960 0.000 0.000 0.290 29 G HA3 -0.269 3.691 3.960 0.000 0.000 0.290 29 G C 0.263 175.147 174.900 -0.026 0.000 0.863 29 G CA 0.438 45.527 45.100 -0.018 0.000 1.047 29 G HN 0.737 nan 8.290 nan 0.000 0.495 30 A N 0.166 122.970 122.820 -0.027 0.000 2.316 30 A HA 0.767 5.087 4.320 0.000 0.000 0.284 30 A C -0.021 177.511 177.584 -0.086 0.000 1.115 30 A CA -0.884 51.141 52.037 -0.021 0.000 0.812 30 A CB 0.875 19.884 19.000 0.014 0.000 1.064 30 A HN 0.183 nan 8.150 nan 0.000 0.489 31 P HA -0.041 nan 4.420 nan 0.000 0.215 31 P C -0.310 176.558 177.300 -0.720 0.000 1.157 31 P CA 1.468 64.382 63.100 -0.310 0.000 0.874 31 P CB 0.007 31.713 31.700 0.010 0.000 0.790 32 F N -3.766 116.203 119.950 0.031 0.000 2.685 32 F HA 0.600 5.127 4.527 0.000 0.000 0.315 32 F C 0.202 176.027 175.800 0.040 0.000 1.126 32 F CA -1.089 56.935 58.000 0.041 0.000 0.950 32 F CB 1.400 40.421 39.000 0.035 0.000 1.360 32 F HN -0.520 nan 8.300 nan 0.000 0.469 33 R N 0.765 121.415 120.500 0.250 0.000 2.673 33 R HA 0.557 4.897 4.340 0.000 0.000 0.281 33 R C -1.254 175.135 176.300 0.149 0.000 0.991 33 R CA -0.752 55.431 56.100 0.137 0.000 0.896 33 R CB 2.145 32.466 30.300 0.035 0.000 1.201 33 R HN 0.750 nan 8.270 nan 0.000 0.457 34 R N 1.368 121.944 120.500 0.127 0.000 2.573 34 R HA 0.786 5.126 4.340 0.000 0.000 0.272 34 R C -0.983 175.350 176.300 0.055 0.000 1.009 34 R CA -0.269 55.914 56.100 0.138 0.000 1.059 34 R CB 1.547 31.906 30.300 0.100 0.000 1.112 34 R HN 0.816 nan 8.270 nan 0.000 0.517 35 G N 0.888 109.715 108.800 0.044 0.000 2.429 35 G HA2 0.266 4.226 3.960 0.000 0.000 0.300 35 G HA3 0.266 4.226 3.960 0.000 0.000 0.300 35 G C -1.690 173.218 174.900 0.013 0.000 1.598 35 G CA -0.778 44.329 45.100 0.011 0.000 0.863 35 G HN 0.466 nan 8.290 nan 0.000 0.614 36 V N 0.106 120.019 119.914 -0.002 0.000 2.785 36 V HA 0.376 4.496 4.120 0.000 0.000 0.300 36 V C 0.866 176.952 176.094 -0.013 0.000 1.062 36 V CA -0.691 61.609 62.300 0.000 0.000 1.029 36 V CB 1.523 33.351 31.823 0.008 0.000 1.024 36 V HN 0.949 nan 8.190 nan 0.000 0.477 37 C N 2.919 122.204 119.300 -0.024 0.000 2.632 37 C HA 0.231 4.691 4.460 0.000 0.000 0.415 37 C C 2.004 176.925 174.990 -0.115 0.000 1.332 37 C CA 0.417 59.403 59.018 -0.053 0.000 1.874 37 C CB 0.190 27.897 27.740 -0.055 0.000 2.596 37 C HN 1.094 nan 8.230 nan 0.000 0.590 38 T N 1.853 116.347 114.554 -0.100 0.000 2.953 38 T HA 0.112 4.462 4.350 0.000 0.000 0.247 38 T C 0.393 175.006 174.700 -0.146 0.000 1.029 38 T CA 1.010 63.030 62.100 -0.133 0.000 1.144 38 T CB 0.204 69.031 68.868 -0.069 0.000 0.870 38 T HN 0.490 nan 8.240 nan 0.000 0.446 39 V N 1.429 121.293 119.914 -0.084 0.000 2.925 39 V HA 0.574 4.694 4.120 0.000 0.000 0.311 39 V C -1.248 174.828 176.094 -0.031 0.000 1.104 39 V CA -0.863 61.400 62.300 -0.061 0.000 0.954 39 V CB 2.509 34.312 31.823 -0.033 0.000 1.022 39 V HN 0.108 nan 8.190 nan 0.000 0.427 40 V N 4.864 124.765 119.914 -0.020 0.000 2.325 40 V HA 0.588 4.708 4.120 0.000 0.000 0.280 40 V C 0.084 176.205 176.094 0.045 0.000 1.016 40 V CA -0.516 61.794 62.300 0.017 0.000 0.818 40 V CB 1.077 32.896 31.823 -0.007 0.000 1.019 40 V HN 0.855 nan 8.190 nan 0.000 0.434 41 R N 2.127 122.659 120.500 0.054 0.000 3.055 41 R HA 0.737 5.077 4.340 0.000 0.000 0.231 41 R C -0.623 175.716 176.300 0.065 0.000 1.443 41 R CA -0.437 55.694 56.100 0.052 0.000 1.063 41 R CB 2.191 32.513 30.300 0.036 0.000 1.514 41 R HN 0.554 nan 8.270 nan 0.000 0.510 42 T N 1.261 115.846 114.554 0.052 0.000 3.038 42 T HA 0.336 4.686 4.350 0.000 0.000 0.344 42 T C -0.693 174.033 174.700 0.043 0.000 1.054 42 T CA -0.626 61.504 62.100 0.050 0.000 1.092 42 T CB -0.051 68.842 68.868 0.041 0.000 1.031 42 T HN 0.388 nan 8.240 nan 0.000 0.482 43 V N 3.104 123.047 119.914 0.049 0.000 2.837 43 V HA 0.911 5.031 4.120 0.000 0.000 0.310 43 V C 0.648 176.759 176.094 0.028 0.000 1.059 43 V CA -0.537 61.784 62.300 0.035 0.000 1.004 43 V CB 1.091 32.933 31.823 0.033 0.000 1.045 43 V HN 0.906 nan 8.190 nan 0.000 0.465 44 T N 1.053 115.617 114.554 0.017 0.000 2.899 44 T HA 0.688 5.038 4.350 0.000 0.000 0.284 44 T C -2.365 172.333 174.700 -0.003 0.000 1.004 44 T CA -1.484 60.621 62.100 0.009 0.000 1.043 44 T CB 1.141 70.014 68.868 0.008 0.000 1.013 44 T HN 0.738 nan 8.240 nan 0.000 0.518 45 P HA 0.442 nan 4.420 nan 0.000 0.293 45 P C 0.205 177.494 177.300 -0.019 0.000 1.304 45 P CA -0.889 62.197 63.100 -0.024 0.000 0.767 45 P CB 0.762 32.447 31.700 -0.025 0.000 1.247 46 K N -0.051 120.334 120.400 -0.024 0.000 2.779 46 K HA 0.139 4.459 4.320 0.000 0.000 0.272 46 K C 1.708 178.300 176.600 -0.015 0.000 0.983 46 K CA -0.370 55.906 56.287 -0.019 0.000 1.543 46 K CB -0.276 32.210 32.500 -0.024 0.000 2.262 46 K HN 0.142 nan 8.250 nan 0.000 0.837 47 K N 0.312 120.704 120.400 -0.014 0.000 1.975 47 K HA -0.136 4.184 4.320 0.000 0.000 0.225 47 K C -1.070 175.525 176.600 -0.009 0.000 1.050 47 K CA 2.181 58.461 56.287 -0.010 0.000 0.992 47 K CB -0.905 31.588 32.500 -0.011 0.000 0.738 47 K HN 0.334 nan 8.250 nan 0.000 0.446 48 P HA 0.188 nan 4.420 nan 0.000 0.268 48 P C -0.927 176.369 177.300 -0.007 0.000 1.329 48 P CA 0.116 63.211 63.100 -0.008 0.000 0.899 48 P CB 0.288 31.983 31.700 -0.008 0.000 1.378 49 N N -0.849 117.845 118.700 -0.010 0.000 2.563 49 N HA 0.542 5.282 4.740 0.000 0.000 0.288 49 N C -0.847 174.660 175.510 -0.006 0.000 1.246 49 N CA -0.609 52.436 53.050 -0.009 0.000 0.946 49 N CB 1.086 39.564 38.487 -0.014 0.000 1.213 49 N HN -0.211 nan 8.380 nan 0.000 0.578 50 S N -0.782 114.917 115.700 -0.003 0.000 2.543 50 S HA 0.785 5.255 4.470 0.000 0.000 0.274 50 S C -1.654 172.949 174.600 0.005 0.000 1.149 50 S CA 0.049 58.250 58.200 0.001 0.000 0.866 50 S CB 1.375 64.576 63.200 0.002 0.000 1.111 50 S HN 0.883 nan 8.310 nan 0.000 0.457 51 A N 2.316 125.141 122.820 0.008 0.000 3.565 51 A HA 0.509 4.830 4.320 0.000 0.000 0.253 51 A C -2.361 175.234 177.584 0.019 0.000 0.988 51 A CA -0.587 51.459 52.037 0.015 0.000 0.543 51 A CB -0.158 18.853 19.000 0.019 0.000 1.714 51 A HN 1.057 nan 8.150 nan 0.000 0.847 52 L N 0.379 121.618 121.223 0.028 0.000 2.492 52 L HA 0.363 4.703 4.340 0.000 0.000 0.259 52 L C -0.515 176.387 176.870 0.053 0.000 1.229 52 L CA -0.689 54.171 54.840 0.033 0.000 0.903 52 L CB 1.352 43.427 42.059 0.026 0.000 1.114 52 L HN 0.631 nan 8.230 nan 0.000 0.494 53 R N 1.349 121.895 120.500 0.076 0.000 2.522 53 R HA 0.131 4.471 4.340 0.000 0.000 0.284 53 R C -0.131 176.260 176.300 0.152 0.000 1.032 53 R CA -0.156 56.047 56.100 0.170 0.000 1.049 53 R CB 0.132 30.535 30.300 0.172 0.000 0.956 53 R HN 0.088 nan 8.270 nan 0.000 0.422 54 K N 2.208 122.666 120.400 0.096 0.000 2.412 54 K HA 0.188 4.508 4.320 0.000 0.000 0.284 54 K C -0.532 176.071 176.600 0.005 0.000 1.046 54 K CA 0.051 56.307 56.287 -0.051 0.000 0.999 54 K CB 0.441 32.735 32.500 -0.343 0.000 0.941 54 K HN 0.351 nan 8.250 nan 0.000 0.474 55 V N -0.170 119.783 119.914 0.066 0.000 3.160 55 V HA 0.920 5.040 4.120 0.000 0.000 0.310 55 V C -0.820 175.317 176.094 0.071 0.000 1.181 55 V CA -1.499 60.852 62.300 0.085 0.000 1.047 55 V CB 2.135 34.022 31.823 0.106 0.000 1.068 55 V HN 0.621 nan 8.190 nan 0.000 0.441 56 A N 0.920 123.774 122.820 0.057 0.000 2.408 56 A HA 0.695 5.015 4.320 0.000 0.000 0.295 56 A C -0.740 176.862 177.584 0.029 0.000 1.040 56 A CA -0.745 51.315 52.037 0.037 0.000 0.707 56 A CB 1.331 20.348 19.000 0.028 0.000 1.235 56 A HN 0.783 nan 8.150 nan 0.000 0.418 57 K N 1.621 122.030 120.400 0.015 0.000 2.316 57 K HA 0.440 4.760 4.320 0.000 0.000 0.289 57 K C -0.722 175.873 176.600 -0.009 0.000 1.070 57 K CA -0.088 56.203 56.287 0.008 0.000 0.928 57 K CB 1.060 33.562 32.500 0.004 0.000 1.039 57 K HN 0.437 nan 8.250 nan 0.000 0.480 58 V N 3.780 123.686 119.914 -0.013 0.000 2.394 58 V HA 0.237 4.357 4.120 0.000 0.000 0.282 58 V C 0.044 176.125 176.094 -0.022 0.000 1.031 58 V CA -0.888 61.400 62.300 -0.020 0.000 0.881 58 V CB 1.327 33.137 31.823 -0.022 0.000 0.982 58 V HN 0.582 nan 8.190 nan 0.000 0.451 59 R N 5.413 125.904 120.500 -0.015 0.000 2.308 59 R HA 0.317 4.657 4.340 0.000 0.000 0.325 59 R C -0.204 176.098 176.300 0.003 0.000 1.161 59 R CA -0.196 55.903 56.100 -0.002 0.000 1.022 59 R CB -0.583 29.714 30.300 -0.004 0.000 1.091 59 R HN 0.540 nan 8.270 nan 0.000 0.497 60 L N 2.031 123.260 121.223 0.010 0.000 2.394 60 L HA 0.020 4.360 4.340 0.000 0.000 0.229 60 L C 1.936 178.820 176.870 0.024 0.000 1.225 60 L CA 0.957 55.800 54.840 0.006 0.000 0.829 60 L CB -0.372 41.682 42.059 -0.008 0.000 1.195 60 L HN 0.812 nan 8.230 nan 0.000 0.548 61 T N -3.690 110.878 114.554 0.022 0.000 2.962 61 T HA -0.071 4.279 4.350 0.000 0.000 0.270 61 T C 1.031 175.762 174.700 0.051 0.000 1.088 61 T CA 1.028 63.144 62.100 0.026 0.000 1.127 61 T CB -0.233 68.649 68.868 0.023 0.000 0.883 61 T HN 0.420 nan 8.240 nan 0.000 0.493 62 S N 0.914 116.669 115.700 0.093 0.000 2.582 62 S HA 0.520 4.990 4.470 0.000 0.000 0.249 62 S C 1.690 176.393 174.600 0.172 0.000 1.072 62 S CA -0.244 58.057 58.200 0.169 0.000 1.115 62 S CB -0.358 63.005 63.200 0.272 0.000 0.790 62 S HN 0.869 nan 8.310 nan 0.000 0.459 63 G N 0.772 109.616 108.800 0.073 0.000 2.230 63 G HA2 -0.367 3.593 3.960 0.000 0.000 0.270 63 G HA3 -0.367 3.593 3.960 0.000 0.000 0.270 63 G C 0.144 175.037 174.900 -0.012 0.000 0.987 63 G CA 0.657 45.762 45.100 0.008 0.000 0.664 63 G HN 0.586 nan 8.290 nan 0.000 0.539 64 Y N 0.185 120.463 120.300 -0.037 0.000 2.330 64 Y HA 0.503 5.053 4.550 0.000 0.000 0.341 64 Y C 0.965 176.829 175.900 -0.059 0.000 1.278 64 Y CA 0.390 58.461 58.100 -0.050 0.000 1.453 64 Y CB 0.732 39.146 38.460 -0.076 0.000 1.342 64 Y HN 0.191 nan 8.280 nan 0.000 0.590 65 E N 1.479 121.766 120.200 0.145 0.000 2.260 65 E HA 0.532 4.882 4.350 0.000 0.000 0.266 65 E C -1.926 174.704 176.600 0.051 0.000 0.887 65 E CA -0.677 55.757 56.400 0.058 0.000 0.777 65 E CB 1.432 31.148 29.700 0.026 0.000 1.205 65 E HN 0.436 nan 8.360 nan 0.000 0.414 66 V N 0.431 120.330 119.914 -0.025 0.000 2.914 66 V HA 0.667 4.787 4.120 0.000 0.000 0.314 66 V C 0.017 176.120 176.094 0.015 0.000 1.084 66 V CA -0.920 61.355 62.300 -0.043 0.000 0.963 66 V CB 1.450 33.051 31.823 -0.369 0.000 1.025 66 V HN 0.693 nan 8.190 nan 0.000 0.432 67 T N 0.866 115.473 114.554 0.088 0.000 2.869 67 T HA 0.796 5.146 4.350 0.000 0.000 0.295 67 T C 0.021 174.801 174.700 0.134 0.000 0.987 67 T CA 0.160 62.315 62.100 0.091 0.000 1.109 67 T CB 1.180 70.101 68.868 0.088 0.000 0.932 67 T HN 1.778 nan 8.240 nan 0.000 0.518 68 A N 2.602 125.480 122.820 0.097 0.000 2.393 68 A HA 0.624 4.944 4.320 0.000 0.000 0.306 68 A C -1.047 176.581 177.584 0.073 0.000 1.050 68 A CA -0.946 51.152 52.037 0.101 0.000 0.724 68 A CB 1.058 20.110 19.000 0.087 0.000 1.248 68 A HN 0.820 nan 8.150 nan 0.000 0.424 69 Y N 1.673 121.865 120.300 -0.180 0.000 2.298 69 Y HA 0.633 5.183 4.550 0.000 0.000 0.329 69 Y C -0.103 175.727 175.900 -0.117 0.000 1.293 69 Y CA -0.740 57.215 58.100 -0.241 0.000 1.388 69 Y CB 0.767 38.891 38.460 -0.560 0.000 1.309 69 Y HN 0.516 nan 8.280 nan 0.000 0.544 70 I N 5.611 125.517 120.570 -1.107 0.000 2.542 70 I HA 0.311 4.481 4.170 0.000 0.000 0.278 70 I C -2.562 173.031 176.117 -0.874 0.000 1.069 70 I CA -2.061 58.834 61.300 -0.676 0.000 1.100 70 I CB 1.211 39.011 38.000 -0.333 0.000 1.204 70 I HN 0.421 nan 8.210 nan 0.000 0.470 71 P HA 0.072 nan 4.420 nan 0.000 0.272 71 P C 0.735 178.017 177.300 -0.030 0.000 1.239 71 P CA 0.677 63.647 63.100 -0.217 0.000 0.807 71 P CB 0.363 31.802 31.700 -0.435 0.000 0.951 72 G N -0.019 108.985 108.800 0.340 0.000 2.914 72 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 72 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 72 G C -0.916 174.055 174.900 0.118 0.000 1.449 72 G CA -0.506 44.820 45.100 0.377 0.000 0.925 72 G HN 0.585 nan 8.290 nan 0.000 0.555 73 E N 0.562 120.808 120.200 0.075 0.000 2.194 73 E HA 0.503 4.853 4.350 0.000 0.000 0.284 73 E C 0.636 177.239 176.600 0.004 0.000 1.035 73 E CA 0.183 56.594 56.400 0.019 0.000 0.836 73 E CB 1.007 30.717 29.700 0.016 0.000 1.070 73 E HN 2.049 nan 8.360 nan 0.000 0.401 74 G N 3.000 111.773 108.800 -0.045 0.000 3.285 74 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 74 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 74 G C -0.442 174.504 174.900 0.076 0.000 0.938 74 G CA -0.096 45.003 45.100 -0.002 0.000 0.778 74 G HN 0.733 nan 8.290 nan 0.000 0.515 75 H N 0.319 119.385 119.070 -0.007 0.000 3.917 75 H HA 0.811 5.367 4.556 0.000 0.000 0.340 75 H C 0.761 176.086 175.328 -0.005 0.000 1.557 75 H CA -0.449 55.592 56.048 -0.013 0.000 1.383 75 H CB 0.608 30.349 29.762 -0.034 0.000 0.899 75 H HN 1.112 nan 8.280 nan 0.000 0.779 76 N N -0.348 118.264 118.700 -0.147 0.000 2.537 76 N HA 0.080 4.820 4.740 0.000 0.000 0.239 76 N C -1.558 173.800 175.510 -0.253 0.000 1.402 76 N CA -0.175 52.768 53.050 -0.179 0.000 1.311 76 N CB -0.765 37.696 38.487 -0.043 0.000 1.386 76 N HN 0.442 nan 8.380 nan 0.000 0.561 77 L N 0.879 121.799 121.223 -0.505 0.000 2.282 77 L HA 0.517 4.857 4.340 0.000 0.000 0.288 77 L C 0.239 176.964 176.870 -0.242 0.000 1.033 77 L CA -0.378 54.289 54.840 -0.289 0.000 0.807 77 L CB 1.675 43.606 42.059 -0.213 0.000 1.209 77 L HN 0.079 nan 8.230 nan 0.000 0.423 78 Q N 0.819 120.548 119.800 -0.117 0.000 2.814 78 Q HA 0.203 4.543 4.340 0.000 0.000 0.283 78 Q C 0.322 176.282 176.000 -0.066 0.000 1.071 78 Q CA -0.805 54.955 55.803 -0.072 0.000 0.849 78 Q CB 1.940 30.664 28.738 -0.023 0.000 1.437 78 Q HN 0.529 nan 8.270 nan 0.000 0.492 79 E N -0.229 119.931 120.200 -0.068 0.000 2.393 79 E HA -0.214 4.136 4.350 0.000 0.000 0.201 79 E C -0.150 176.084 176.600 -0.611 0.000 1.025 79 E CA 1.272 57.508 56.400 -0.274 0.000 0.856 79 E CB 0.142 29.701 29.700 -0.235 0.000 0.771 79 E HN 0.417 nan 8.360 nan 0.000 0.526 80 H N -1.955 117.103 119.070 -0.020 0.000 2.904 80 H HA 0.257 4.813 4.556 0.000 0.000 0.242 80 H C -0.969 174.348 175.328 -0.019 0.000 1.193 80 H CA -0.346 55.691 56.048 -0.018 0.000 0.946 80 H CB 0.930 30.681 29.762 -0.018 0.000 2.135 80 H HN -0.150 nan 8.280 nan 0.000 0.652 81 S N 1.548 117.273 115.700 0.041 0.000 2.474 81 S HA 0.188 4.658 4.470 0.000 0.000 0.276 81 S C 0.568 175.188 174.600 0.034 0.000 1.227 81 S CA -0.571 57.648 58.200 0.031 0.000 1.050 81 S CB 0.873 64.073 63.200 0.000 0.000 0.939 81 S HN 0.127 nan 8.310 nan 0.000 0.490 82 V N 4.770 124.706 119.914 0.038 0.000 2.673 82 V HA 0.197 4.317 4.120 0.000 0.000 0.303 82 V C 0.355 176.543 176.094 0.157 0.000 1.046 82 V CA 0.212 62.531 62.300 0.031 0.000 1.126 82 V CB 0.663 32.441 31.823 -0.075 0.000 0.934 82 V HN 0.638 nan 8.190 nan 0.000 0.487 83 V N 5.191 125.230 119.914 0.208 0.000 3.087 83 V HA 0.472 4.592 4.120 0.000 0.000 0.306 83 V C -0.781 175.515 176.094 0.337 0.000 1.187 83 V CA -0.677 61.779 62.300 0.259 0.000 0.999 83 V CB 2.306 34.195 31.823 0.110 0.000 1.049 83 V HN 0.727 nan 8.190 nan 0.000 0.431 84 L N 3.955 125.297 121.223 0.199 0.000 2.298 84 L HA 0.643 4.983 4.340 0.000 0.000 0.284 84 L C -0.918 176.018 176.870 0.110 0.000 1.013 84 L CA -0.453 54.472 54.840 0.141 0.000 0.824 84 L CB 1.233 43.225 42.059 -0.111 0.000 1.221 84 L HN 0.555 nan 8.230 nan 0.000 0.418 85 I N 4.911 125.586 120.570 0.175 0.000 2.416 85 I HA 0.218 4.388 4.170 0.000 0.000 0.288 85 I C 1.125 177.465 176.117 0.372 0.000 1.051 85 I CA 0.377 61.802 61.300 0.208 0.000 1.375 85 I CB 1.379 39.454 38.000 0.126 0.000 1.407 85 I HN 0.688 nan 8.210 nan 0.000 0.516 86 R N 5.442 126.181 120.500 0.398 0.000 2.052 86 R HA 0.286 4.626 4.340 0.000 0.000 0.224 86 R C 0.398 176.829 176.300 0.218 0.000 1.149 86 R CA 0.910 57.322 56.100 0.520 0.000 0.962 86 R CB -0.135 30.419 30.300 0.423 0.000 0.856 86 R HN 0.790 nan 8.270 nan 0.000 0.433 87 G N -0.475 108.472 108.800 0.246 0.000 2.860 87 G HA2 0.185 4.145 3.960 0.000 0.000 0.547 87 G HA3 0.185 4.145 3.960 0.000 0.000 0.547 87 G C -0.379 174.542 174.900 0.036 0.000 1.103 87 G CA -0.422 44.748 45.100 0.118 0.000 1.126 87 G HN 0.731 nan 8.290 nan 0.000 0.490 88 G N 1.600 110.462 108.800 0.105 0.000 2.715 88 G HA2 0.808 4.768 3.960 0.000 0.000 0.297 88 G HA3 0.808 4.768 3.960 0.000 0.000 0.297 88 G C 0.069 175.052 174.900 0.138 0.000 1.386 88 G CA 0.024 45.173 45.100 0.083 0.000 1.157 88 G HN 1.102 nan 8.290 nan 0.000 0.585 89 R N -0.203 120.286 120.500 -0.019 0.000 3.064 89 R HA 0.568 4.908 4.340 0.000 0.000 0.280 89 R C -0.551 175.754 176.300 0.009 0.000 1.182 89 R CA -0.437 55.633 56.100 -0.050 0.000 1.155 89 R CB 0.253 30.502 30.300 -0.086 0.000 1.112 89 R HN 0.292 nan 8.270 nan 0.000 0.564 90 V N 0.489 120.368 119.914 -0.058 0.000 2.501 90 V HA 0.112 4.232 4.120 0.000 0.000 0.277 90 V C -0.402 175.637 176.094 -0.092 0.000 1.004 90 V CA -0.871 61.371 62.300 -0.095 0.000 0.862 90 V CB 1.311 32.991 31.823 -0.238 0.000 1.035 90 V HN 0.725 nan 8.190 nan 0.000 0.448 91 K N 2.551 122.912 120.400 -0.065 0.000 3.443 91 K HA -0.013 4.307 4.320 0.000 0.000 0.290 91 K C 0.323 176.887 176.600 -0.059 0.000 0.785 91 K CA 1.040 57.295 56.287 -0.053 0.000 1.004 91 K CB -0.619 31.858 32.500 -0.039 0.000 1.084 91 K HN 0.693 nan 8.250 nan 0.000 0.366 92 D N -1.093 119.263 120.400 -0.074 0.000 2.481 92 D HA 0.056 4.696 4.640 0.000 0.000 0.568 92 D C -0.961 175.293 176.300 -0.077 0.000 0.968 92 D CA -0.140 53.817 54.000 -0.072 0.000 1.126 92 D CB 0.157 40.906 40.800 -0.085 0.000 1.576 92 D HN 0.183 nan 8.370 nan 0.000 0.365 93 L N 2.147 123.316 121.223 -0.090 0.000 2.506 93 L HA 0.423 4.763 4.340 0.000 0.000 0.247 93 L C -2.341 174.504 176.870 -0.042 0.000 1.141 93 L CA -1.497 53.300 54.840 -0.070 0.000 0.973 93 L CB 1.165 43.164 42.059 -0.101 0.000 1.319 93 L HN -0.296 nan 8.230 nan 0.000 0.455 94 P HA -0.067 nan 4.420 nan 0.000 0.245 94 P C 0.910 178.209 177.300 -0.002 0.000 1.123 94 P CA 1.146 64.238 63.100 -0.014 0.000 0.853 94 P CB 0.415 32.110 31.700 -0.009 0.000 0.786 95 G N 1.679 110.481 108.800 0.002 0.000 2.909 95 G HA2 -0.192 3.768 3.960 0.000 0.000 0.198 95 G HA3 -0.192 3.768 3.960 0.000 0.000 0.198 95 G C -0.082 174.841 174.900 0.039 0.000 1.124 95 G CA -0.271 44.844 45.100 0.026 0.000 0.796 95 G HN 0.447 nan 8.290 nan 0.000 0.489 96 V N 2.060 121.985 119.914 0.017 0.000 2.521 96 V HA 0.481 4.601 4.120 0.000 0.000 0.286 96 V C 1.214 177.296 176.094 -0.019 0.000 1.034 96 V CA 0.778 63.096 62.300 0.029 0.000 1.045 96 V CB 1.014 32.834 31.823 -0.006 0.000 0.974 96 V HN 0.501 nan 8.190 nan 0.000 0.480 97 R N 2.663 123.158 120.500 -0.009 0.000 2.549 97 R HA 0.304 4.644 4.340 0.000 0.000 0.361 97 R C -1.139 174.802 176.300 -0.599 0.000 0.969 97 R CA -0.132 55.789 56.100 -0.297 0.000 1.158 97 R CB 0.740 30.798 30.300 -0.402 0.000 1.456 97 R HN 0.699 nan 8.270 nan 0.000 0.540 98 Y N -0.789 119.516 120.300 0.009 0.000 2.457 98 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 98 Y C -0.214 175.709 175.900 0.038 0.000 0.994 98 Y CA -1.149 56.977 58.100 0.044 0.000 1.031 98 Y CB 1.367 39.843 38.460 0.026 0.000 1.246 98 Y HN -0.078 nan 8.280 nan 0.000 0.449 99 H N 1.877 121.065 119.070 0.198 0.000 2.479 99 H HA 0.543 5.099 4.556 0.000 0.000 0.335 99 H C -0.514 174.895 175.328 0.135 0.000 1.142 99 H CA -0.437 55.708 56.048 0.161 0.000 1.234 99 H CB 1.118 30.949 29.762 0.115 0.000 1.503 99 H HN 0.543 nan 8.280 nan 0.000 0.510 100 I N 3.233 123.901 120.570 0.162 0.000 2.416 100 I HA 0.040 4.210 4.170 0.000 0.000 0.288 100 I C -0.219 175.939 176.117 0.068 0.000 1.051 100 I CA -0.503 60.854 61.300 0.095 0.000 1.375 100 I CB 0.888 38.904 38.000 0.026 0.000 1.407 100 I HN 0.222 nan 8.210 nan 0.000 0.516 101 V N 7.332 127.265 119.914 0.031 0.000 2.470 101 V HA 0.155 4.275 4.120 0.000 0.000 0.276 101 V C 0.704 176.740 176.094 -0.097 0.000 1.040 101 V CA -0.484 61.779 62.300 -0.062 0.000 1.008 101 V CB 0.428 32.139 31.823 -0.187 0.000 0.990 101 V HN 0.573 nan 8.190 nan 0.000 0.477 102 R N 3.428 123.872 120.500 -0.093 0.000 2.298 102 R HA 0.455 4.795 4.340 0.000 0.000 0.310 102 R C 1.092 177.342 176.300 -0.083 0.000 1.068 102 R CA 0.772 56.830 56.100 -0.071 0.000 0.957 102 R CB 0.754 31.023 30.300 -0.052 0.000 1.003 102 R HN 1.130 nan 8.270 nan 0.000 0.454 103 G N 1.538 110.291 108.800 -0.078 0.000 2.134 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 103 G C -0.482 174.325 174.900 -0.154 0.000 0.993 103 G CA -0.075 44.973 45.100 -0.086 0.000 0.669 103 G HN 0.437 nan 8.290 nan 0.000 0.519 104 V N 0.616 120.390 119.914 -0.234 0.000 2.588 104 V HA 0.759 4.879 4.120 0.000 0.000 0.304 104 V C 0.677 176.543 176.094 -0.379 0.000 1.042 104 V CA -0.620 61.404 62.300 -0.460 0.000 0.877 104 V CB 0.688 32.038 31.823 -0.788 0.000 0.996 104 V HN 0.719 nan 8.190 nan 0.000 0.425 105 Y N 1.292 121.575 120.300 -0.029 0.000 2.922 105 Y HA -0.341 4.209 4.550 0.000 0.000 0.464 105 Y C 1.217 177.106 175.900 -0.018 0.000 1.226 105 Y CA 0.215 58.302 58.100 -0.021 0.000 2.409 105 Y CB -0.867 37.582 38.460 -0.019 0.000 1.270 105 Y HN 0.666 nan 8.280 nan 0.000 0.632 106 D N 0.972 121.480 120.400 0.179 0.000 2.436 106 D HA 0.170 4.810 4.640 0.000 0.000 0.233 106 D C 0.037 176.363 176.300 0.042 0.000 1.028 106 D CA 1.290 55.337 54.000 0.078 0.000 0.988 106 D CB -0.247 40.585 40.800 0.055 0.000 0.864 106 D HN 0.640 nan 8.370 nan 0.000 0.520 107 A N 0.229 123.074 122.820 0.041 0.000 2.267 107 A HA 0.708 5.028 4.320 0.000 0.000 0.315 107 A C 0.420 178.003 177.584 -0.002 0.000 1.297 107 A CA -0.655 51.388 52.037 0.010 0.000 0.865 107 A CB 0.802 19.801 19.000 -0.002 0.000 1.165 107 A HN 0.169 nan 8.150 nan 0.000 0.513 108 A N 2.324 125.149 122.820 0.008 0.000 2.325 108 A HA 0.667 4.987 4.320 0.000 0.000 0.260 108 A C 1.061 178.652 177.584 0.013 0.000 1.133 108 A CA 0.372 52.416 52.037 0.011 0.000 0.801 108 A CB -0.253 18.760 19.000 0.021 0.000 1.092 108 A HN 1.470 nan 8.150 nan 0.000 0.504 109 G N -1.839 106.972 108.800 0.018 0.000 2.582 109 G HA2 0.465 4.425 3.960 0.000 0.000 0.232 109 G HA3 0.465 4.425 3.960 0.000 0.000 0.232 109 G C -0.599 174.335 174.900 0.057 0.000 1.458 109 G CA -0.121 45.000 45.100 0.034 0.000 1.062 109 G HN 0.904 nan 8.290 nan 0.000 0.566 110 V N 1.097 121.057 119.914 0.075 0.000 2.348 110 V HA 0.269 4.389 4.120 0.000 0.000 0.270 110 V C 0.586 176.702 176.094 0.037 0.000 1.037 110 V CA -0.790 61.551 62.300 0.069 0.000 0.872 110 V CB 0.718 32.595 31.823 0.091 0.000 1.002 110 V HN 0.674 nan 8.190 nan 0.000 0.464 111 K N 3.373 123.792 120.400 0.031 0.000 2.469 111 K HA 0.002 4.322 4.320 0.000 0.000 0.274 111 K C 0.557 177.163 176.600 0.010 0.000 0.983 111 K CA 0.376 56.674 56.287 0.019 0.000 0.974 111 K CB 0.180 32.692 32.500 0.020 0.000 0.913 111 K HN 0.779 nan 8.250 nan 0.000 0.493 112 D N -0.139 120.263 120.400 0.003 0.000 3.006 112 D HA -0.218 4.422 4.640 0.000 0.000 0.208 112 D C -0.179 176.113 176.300 -0.014 0.000 1.116 112 D CA 1.290 55.288 54.000 -0.004 0.000 0.998 112 D CB -0.688 40.111 40.800 -0.002 0.000 1.124 112 D HN 0.629 nan 8.370 nan 0.000 0.413 113 R N 0.638 121.128 120.500 -0.016 0.000 2.615 113 R HA 0.432 4.772 4.340 0.000 0.000 0.270 113 R C 1.085 177.363 176.300 -0.037 0.000 1.081 113 R CA 0.374 56.450 56.100 -0.039 0.000 1.154 113 R CB 0.593 30.865 30.300 -0.047 0.000 1.063 113 R HN 0.028 nan 8.270 nan 0.000 0.519 114 K N 0.616 120.984 120.400 -0.053 0.000 2.705 114 K HA 0.141 4.461 4.320 0.000 0.000 0.197 114 K C 0.525 177.096 176.600 -0.049 0.000 1.624 114 K CA -0.435 55.828 56.287 -0.041 0.000 1.197 114 K CB 0.335 32.817 32.500 -0.031 0.000 1.603 114 K HN 0.311 nan 8.250 nan 0.000 0.597 115 K N 1.826 122.182 120.400 -0.074 0.000 2.592 115 K HA 0.077 4.397 4.320 0.000 0.000 0.241 115 K C 0.514 177.073 176.600 -0.068 0.000 1.108 115 K CA 0.833 57.076 56.287 -0.073 0.000 1.213 115 K CB -0.474 31.970 32.500 -0.094 0.000 1.607 115 K HN 0.107 nan 8.250 nan 0.000 0.509 116 S N 1.440 117.090 115.700 -0.084 0.000 2.509 116 S HA 0.147 4.617 4.470 0.000 0.000 0.287 116 S C 0.596 175.182 174.600 -0.024 0.000 1.248 116 S CA -0.028 58.149 58.200 -0.038 0.000 1.089 116 S CB 0.587 63.781 63.200 -0.011 0.000 0.900 116 S HN 0.332 nan 8.310 nan 0.000 0.496 117 R N 1.543 122.060 120.500 0.028 0.000 2.521 117 R HA 0.171 4.511 4.340 0.000 0.000 0.289 117 R C 2.146 178.496 176.300 0.085 0.000 0.936 117 R CA 0.399 56.533 56.100 0.057 0.000 1.089 117 R CB -0.060 30.250 30.300 0.018 0.000 1.348 117 R HN 0.668 nan 8.270 nan 0.000 0.536 118 S N 1.655 117.397 115.700 0.071 0.000 2.398 118 S HA -0.114 4.356 4.470 0.000 0.000 0.220 118 S C 0.429 175.079 174.600 0.082 0.000 1.038 118 S CA 1.227 59.460 58.200 0.055 0.000 1.080 118 S CB -0.014 63.212 63.200 0.043 0.000 1.039 118 S HN 0.140 nan 8.310 nan 0.000 0.419 119 K N 0.409 120.887 120.400 0.129 0.000 2.524 119 K HA -0.015 4.305 4.320 0.000 0.000 0.279 119 K C -0.218 176.596 176.600 0.358 0.000 0.993 119 K CA 0.768 57.145 56.287 0.149 0.000 1.030 119 K CB -0.159 32.491 32.500 0.251 0.000 0.891 119 K HN 0.608 nan 8.250 nan 0.000 0.488 120 Y N -0.824 119.472 120.300 -0.008 0.000 4.936 120 Y HA -0.216 4.334 4.550 0.000 0.000 0.266 120 Y C 0.945 176.833 175.900 -0.019 0.000 0.909 120 Y CA 0.729 58.824 58.100 -0.008 0.000 1.828 120 Y CB -2.229 36.230 38.460 -0.003 0.000 1.283 120 Y HN 1.044 nan 8.280 nan 0.000 0.511 121 G N 1.714 110.568 108.800 0.090 0.000 2.144 121 G HA2 -0.071 3.889 3.960 0.000 0.000 0.251 121 G HA3 -0.071 3.889 3.960 0.000 0.000 0.251 121 G C -0.058 174.864 174.900 0.037 0.000 0.780 121 G CA 1.168 46.285 45.100 0.028 0.000 1.183 121 G HN 0.538 nan 8.290 nan 0.000 0.345 122 T N 3.435 118.016 114.554 0.045 0.000 2.840 122 T HA 0.410 4.760 4.350 0.000 0.000 0.287 122 T C 0.333 175.041 174.700 0.013 0.000 0.991 122 T CA -0.967 61.149 62.100 0.027 0.000 0.964 122 T CB 1.392 70.279 68.868 0.031 0.000 0.954 122 T HN 0.438 nan 8.240 nan 0.000 0.438 123 K N 2.032 122.435 120.400 0.004 0.000 2.436 123 K HA 0.161 4.481 4.320 0.000 0.000 0.275 123 K C 0.314 176.914 176.600 -0.000 0.000 0.999 123 K CA -0.642 55.645 56.287 -0.000 0.000 0.980 123 K CB 0.624 33.123 32.500 -0.003 0.000 0.919 123 K HN 0.351 nan 8.250 nan 0.000 0.484 124 K N 3.881 124.280 120.400 -0.001 0.000 2.453 124 K HA 0.032 4.352 4.320 0.000 0.000 0.280 124 K C -2.068 174.530 176.600 -0.003 0.000 1.045 124 K CA -0.694 55.592 56.287 -0.003 0.000 1.059 124 K CB -0.071 32.428 32.500 -0.003 0.000 0.901 124 K HN 0.397 nan 8.250 nan 0.000 0.475 125 P HA 0.320 nan 4.420 nan 0.000 0.287 125 P C -1.266 176.032 177.300 -0.004 0.000 1.279 125 P CA -0.823 62.275 63.100 -0.004 0.000 0.867 125 P CB 1.225 32.922 31.700 -0.005 0.000 1.127 126 K N 0.667 121.066 120.400 -0.003 0.000 2.126 126 K HA 0.129 4.449 4.320 0.000 0.000 0.257 126 K C 1.139 177.737 176.600 -0.003 0.000 1.007 126 K CA 0.235 56.520 56.287 -0.003 0.000 0.928 126 K CB 0.406 32.904 32.500 -0.002 0.000 1.013 126 K HN 0.255 nan 8.250 nan 0.000 0.473 127 E N 1.719 121.917 120.200 -0.003 0.000 2.127 127 E HA 0.105 4.455 4.350 0.000 0.000 0.191 127 E C -0.334 176.264 176.600 -0.003 0.000 0.964 127 E CA 0.968 57.366 56.400 -0.003 0.000 0.832 127 E CB -0.226 29.472 29.700 -0.003 0.000 0.790 127 E HN 0.674 nan 8.360 nan 0.000 0.465 128 A N 0.900 123.719 122.820 -0.002 0.000 2.089 128 A HA 0.112 4.432 4.320 0.000 0.000 0.260 128 A C 0.209 177.792 177.584 -0.002 0.000 1.378 128 A CA 0.611 52.646 52.037 -0.002 0.000 0.714 128 A CB -1.647 17.352 19.000 -0.002 0.000 1.180 128 A HN 0.570 nan 8.150 nan 0.000 0.304 129 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