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 3pyn_1_L DATA FIRST_RESID 4 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -1.776 112.777 114.554 -0.001 0.000 2.788 5 T HA 0.396 4.746 4.350 0.000 0.000 0.287 5 T C 1.705 176.405 174.700 -0.001 0.000 1.007 5 T CA -0.429 61.670 62.100 -0.001 0.000 1.005 5 T CB 0.259 69.126 68.868 -0.001 0.000 1.012 5 T HN 0.354 nan 8.240 nan 0.000 0.530 6 I N 0.535 121.104 120.570 -0.001 0.000 2.208 6 I HA -0.138 4.032 4.170 0.000 0.000 0.245 6 I C 2.837 178.953 176.117 -0.001 0.000 1.097 6 I CA 1.249 62.548 61.300 -0.001 0.000 1.363 6 I CB -0.860 37.139 38.000 -0.001 0.000 1.051 6 I HN 0.591 nan 8.210 nan 0.000 0.413 7 N N 1.332 120.031 118.700 -0.001 0.000 2.043 7 N HA -0.223 4.517 4.740 0.000 0.000 0.193 7 N C 1.954 177.464 175.510 -0.001 0.000 1.037 7 N CA 1.750 54.800 53.050 -0.001 0.000 0.851 7 N CB -0.238 38.249 38.487 -0.001 0.000 1.027 7 N HN 0.479 nan 8.380 nan 0.000 0.422 8 Q N 0.011 119.811 119.800 -0.001 0.000 2.152 8 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 8 Q C 2.241 178.240 176.000 -0.001 0.000 0.985 8 Q CA 1.072 56.874 55.803 -0.001 0.000 0.863 8 Q CB -0.121 28.616 28.738 -0.001 0.000 0.904 8 Q HN 0.447 nan 8.270 nan 0.000 0.422 9 L N -0.242 120.980 121.223 -0.001 0.000 2.056 9 L HA -0.147 4.193 4.340 0.000 0.000 0.207 9 L C 2.392 179.261 176.870 -0.001 0.000 1.078 9 L CA 0.664 55.503 54.840 -0.001 0.000 0.749 9 L CB -0.588 41.471 42.059 -0.001 0.000 0.901 9 L HN 0.085 nan 8.230 nan 0.000 0.433 10 V N 0.182 120.096 119.914 -0.001 0.000 2.332 10 V HA -0.300 3.820 4.120 0.000 0.000 0.248 10 V C 2.622 178.715 176.094 -0.001 0.000 1.055 10 V CA 1.867 64.167 62.300 -0.001 0.000 1.038 10 V CB -0.671 31.152 31.823 -0.001 0.000 0.651 10 V HN 0.445 nan 8.190 nan 0.000 0.450 11 R N -0.032 120.468 120.500 -0.001 0.000 2.052 11 R HA -0.036 4.304 4.340 0.000 0.000 0.224 11 R C 2.466 178.765 176.300 -0.001 0.000 1.165 11 R CA 1.272 57.372 56.100 -0.001 0.000 0.939 11 R CB -0.414 29.885 30.300 -0.001 0.000 0.834 11 R HN 0.321 nan 8.270 nan 0.000 0.435 12 K N 0.157 120.556 120.400 -0.001 0.000 2.062 12 K HA -0.017 4.303 4.320 0.000 0.000 0.205 12 K C 0.474 177.073 176.600 -0.001 0.000 1.051 12 K CA 0.955 57.242 56.287 -0.001 0.000 0.941 12 K CB -0.082 32.417 32.500 -0.001 0.000 0.719 12 K HN 0.391 nan 8.250 nan 0.000 0.440 13 G N 0.857 109.657 108.800 -0.001 0.000 2.846 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.660 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.660 13 G C -1.149 173.751 174.900 -0.001 0.000 1.464 13 G CA -0.644 44.456 45.100 -0.001 0.000 0.891 13 G HN 0.200 nan 8.290 nan 0.000 0.552 14 R N 0.629 121.128 120.500 -0.001 0.000 2.308 14 R HA 0.264 4.604 4.340 0.000 0.000 0.305 14 R C 0.762 177.061 176.300 -0.002 0.000 1.053 14 R CA -0.481 55.618 56.100 -0.002 0.000 0.957 14 R CB 1.080 31.379 30.300 -0.002 0.000 1.022 14 R HN 0.770 nan 8.270 nan 0.000 0.461 15 E N 3.024 123.223 120.200 -0.002 0.000 2.328 15 E HA -0.055 4.295 4.350 0.000 0.000 0.265 15 E C -0.335 176.264 176.600 -0.002 0.000 1.057 15 E CA -0.190 56.209 56.400 -0.002 0.000 0.916 15 E CB 0.583 30.282 29.700 -0.002 0.000 0.993 15 E HN 0.023 nan 8.360 nan 0.000 0.446 16 K N 4.264 124.663 120.400 -0.002 0.000 2.416 16 K HA 0.033 4.354 4.320 0.000 0.000 0.283 16 K C -0.381 176.217 176.600 -0.003 0.000 1.037 16 K CA -0.158 56.128 56.287 -0.003 0.000 0.995 16 K CB 0.587 33.086 32.500 -0.002 0.000 0.938 16 K HN 0.483 nan 8.250 nan 0.000 0.475 17 V N 2.451 122.363 119.914 -0.004 0.000 2.740 17 V HA 0.360 4.480 4.120 0.000 0.000 0.303 17 V C 0.217 176.308 176.094 -0.005 0.000 1.054 17 V CA -0.338 61.959 62.300 -0.005 0.000 1.106 17 V CB 0.706 32.526 31.823 -0.005 0.000 0.957 17 V HN 0.812 nan 8.190 nan 0.000 0.486 18 R N 3.483 123.980 120.500 -0.005 0.000 2.522 18 R HA 0.492 4.832 4.340 0.000 0.000 0.283 18 R C -1.128 175.168 176.300 -0.007 0.000 1.074 18 R CA -0.727 55.369 56.100 -0.005 0.000 0.925 18 R CB 1.689 31.987 30.300 -0.003 0.000 1.205 18 R HN 0.993 nan 8.270 nan 0.000 0.436 19 K N 4.080 124.474 120.400 -0.009 0.000 2.221 19 K HA 0.421 4.741 4.320 0.000 0.000 0.258 19 K C -1.072 175.521 176.600 -0.012 0.000 0.944 19 K CA -0.754 55.526 56.287 -0.011 0.000 0.823 19 K CB 2.224 34.715 32.500 -0.015 0.000 1.113 19 K HN 0.434 nan 8.250 nan 0.000 0.431 20 K N 1.011 121.404 120.400 -0.012 0.000 2.174 20 K HA 0.107 4.427 4.320 0.000 0.000 0.275 20 K C -0.084 176.503 176.600 -0.020 0.000 1.015 20 K CA -0.458 55.822 56.287 -0.011 0.000 0.933 20 K CB 1.359 33.855 32.500 -0.007 0.000 1.025 20 K HN 0.699 nan 8.250 nan 0.000 0.463 21 S N 1.815 117.502 115.700 -0.021 0.000 2.510 21 S HA 0.030 4.500 4.470 0.000 0.000 0.279 21 S C 0.671 175.242 174.600 -0.049 0.000 1.284 21 S CA -0.237 57.942 58.200 -0.036 0.000 1.059 21 S CB 0.306 63.486 63.200 -0.032 0.000 0.901 21 S HN 0.452 nan 8.310 nan 0.000 0.491 22 K N 2.952 123.310 120.400 -0.070 0.000 2.574 22 K HA 0.081 4.401 4.320 0.000 0.000 0.193 22 K C -0.420 176.090 176.600 -0.148 0.000 1.035 22 K CA 0.380 56.610 56.287 -0.095 0.000 0.982 22 K CB 0.083 32.522 32.500 -0.103 0.000 0.795 22 K HN 0.375 nan 8.250 nan 0.000 0.491 23 V N 1.920 121.752 119.914 -0.137 0.000 2.559 23 V HA 0.130 4.250 4.120 0.000 0.000 0.289 23 V C -2.657 173.409 176.094 -0.048 0.000 1.036 23 V CA -1.341 60.845 62.300 -0.190 0.000 0.887 23 V CB 1.968 33.610 31.823 -0.302 0.000 1.022 23 V HN -0.047 nan 8.190 nan 0.000 0.442 24 P HA 0.309 nan 4.420 nan 0.000 0.218 24 P C 0.841 178.086 177.300 -0.092 0.000 1.793 24 P CA 0.055 63.139 63.100 -0.028 0.000 0.941 24 P CB 0.790 32.464 31.700 -0.044 0.000 1.919 25 A N 0.897 123.746 122.820 0.049 0.000 1.872 25 A HA 0.051 4.371 4.320 0.000 0.000 0.214 25 A C 0.999 178.525 177.584 -0.096 0.000 1.187 25 A CA 1.320 53.378 52.037 0.034 0.000 0.614 25 A CB -0.280 18.794 19.000 0.123 0.000 0.826 25 A HN 0.396 nan 8.150 nan 0.000 0.442 26 L N -3.607 117.582 121.223 -0.057 0.000 2.713 26 L HA 0.282 4.622 4.340 0.000 0.000 0.259 26 L C -0.185 176.682 176.870 -0.005 0.000 0.968 26 L CA -0.176 54.648 54.840 -0.026 0.000 1.094 26 L CB 0.749 42.805 42.059 -0.005 0.000 1.607 26 L HN 0.169 nan 8.230 nan 0.000 0.356 27 K N -0.647 119.758 120.400 0.009 0.000 2.358 27 K HA 0.281 4.601 4.320 0.000 0.000 0.197 27 K C 0.622 177.221 176.600 -0.001 0.000 1.025 27 K CA 0.863 57.157 56.287 0.012 0.000 1.104 27 K CB 0.565 33.078 32.500 0.022 0.000 0.855 27 K HN 0.837 nan 8.250 nan 0.000 0.531 28 G N -0.043 108.751 108.800 -0.010 0.000 4.362 28 G HA2 0.008 3.968 3.960 0.000 0.000 0.220 28 G HA3 0.008 3.968 3.960 0.000 0.000 0.220 28 G C -0.283 174.598 174.900 -0.033 0.000 0.795 28 G CA -0.044 45.043 45.100 -0.022 0.000 0.920 28 G HN 0.274 nan 8.290 nan 0.000 0.715 29 A N 1.076 123.882 122.820 -0.024 0.000 2.477 29 A HA 0.631 4.951 4.320 0.000 0.000 0.246 29 A C -0.252 177.272 177.584 -0.100 0.000 1.078 29 A CA -0.227 51.797 52.037 -0.022 0.000 0.770 29 A CB 0.544 19.556 19.000 0.020 0.000 1.011 29 A HN 0.079 nan 8.150 nan 0.000 0.494 30 P HA 0.063 nan 4.420 nan 0.000 0.217 30 P C -0.369 176.389 177.300 -0.903 0.000 1.151 30 P CA 1.154 63.928 63.100 -0.543 0.000 0.828 30 P CB 0.079 31.485 31.700 -0.490 0.000 0.788 31 F N -2.338 117.634 119.950 0.037 0.000 2.626 31 F HA 0.634 5.161 4.527 0.000 0.000 0.311 31 F C 0.188 176.017 175.800 0.049 0.000 1.088 31 F CA -1.182 56.847 58.000 0.049 0.000 0.949 31 F CB 1.607 40.636 39.000 0.048 0.000 1.322 31 F HN -0.514 nan 8.300 nan 0.000 0.461 32 R N 1.181 121.823 120.500 0.237 0.000 2.574 32 R HA 0.465 4.805 4.340 0.000 0.000 0.288 32 R C -1.206 175.170 176.300 0.126 0.000 1.004 32 R CA -0.719 55.462 56.100 0.134 0.000 0.895 32 R CB 1.799 32.126 30.300 0.046 0.000 1.191 32 R HN 0.761 nan 8.270 nan 0.000 0.444 33 R N 1.885 122.446 120.500 0.102 0.000 2.490 33 R HA 0.625 4.965 4.340 0.000 0.000 0.280 33 R C -0.808 175.490 176.300 -0.004 0.000 1.077 33 R CA 0.144 56.276 56.100 0.054 0.000 1.065 33 R CB 0.992 31.269 30.300 -0.038 0.000 1.003 33 R HN 0.822 nan 8.270 nan 0.000 0.470 34 G N 1.586 110.372 108.800 -0.022 0.000 2.732 34 G HA2 0.340 4.300 3.960 0.000 0.000 0.296 34 G HA3 0.340 4.300 3.960 0.000 0.000 0.296 34 G C -1.660 173.221 174.900 -0.032 0.000 1.448 34 G CA -0.640 44.443 45.100 -0.029 0.000 0.911 34 G HN 0.485 nan 8.290 nan 0.000 0.528 35 V N 0.898 120.794 119.914 -0.031 0.000 2.546 35 V HA 0.264 4.384 4.120 0.000 0.000 0.284 35 V C 0.876 176.955 176.094 -0.026 0.000 1.050 35 V CA -0.579 61.708 62.300 -0.021 0.000 0.981 35 V CB 1.036 32.857 31.823 -0.004 0.000 0.990 35 V HN 0.963 nan 8.190 nan 0.000 0.474 36 C N 3.660 122.946 119.300 -0.023 0.000 2.745 36 C HA 0.352 4.812 4.460 0.000 0.000 0.387 36 C C 1.736 176.675 174.990 -0.086 0.000 1.312 36 C CA 0.685 59.681 59.018 -0.037 0.000 2.204 36 C CB 0.378 28.108 27.740 -0.016 0.000 2.686 36 C HN 1.103 nan 8.230 nan 0.000 0.705 37 T N -0.689 113.816 114.554 -0.082 0.000 3.469 37 T HA 0.142 4.492 4.350 0.000 0.000 0.242 37 T C 0.018 174.667 174.700 -0.084 0.000 0.994 37 T CA 0.285 62.316 62.100 -0.116 0.000 1.152 37 T CB -0.313 68.506 68.868 -0.081 0.000 1.205 37 T HN 0.415 nan 8.240 nan 0.000 0.372 38 V N 2.498 122.386 119.914 -0.044 0.000 2.644 38 V HA 0.740 4.861 4.120 0.000 0.000 0.295 38 V C -0.548 175.544 176.094 -0.004 0.000 1.053 38 V CA -0.570 61.718 62.300 -0.020 0.000 0.987 38 V CB 1.559 33.377 31.823 -0.008 0.000 1.006 38 V HN 0.411 nan 8.190 nan 0.000 0.472 39 V N 5.224 125.147 119.914 0.016 0.000 2.532 39 V HA 0.664 4.784 4.120 0.000 0.000 0.294 39 V C -0.270 175.857 176.094 0.055 0.000 1.036 39 V CA -0.522 61.802 62.300 0.039 0.000 0.876 39 V CB 1.621 33.493 31.823 0.082 0.000 1.012 39 V HN 0.912 nan 8.190 nan 0.000 0.432 40 R N 2.327 122.856 120.500 0.048 0.000 2.664 40 R HA 0.417 4.757 4.340 0.000 0.000 0.266 40 R C -1.094 175.242 176.300 0.060 0.000 1.046 40 R CA -0.393 55.740 56.100 0.054 0.000 0.885 40 R CB 2.299 32.622 30.300 0.039 0.000 1.254 40 R HN 0.671 nan 8.270 nan 0.000 0.465 41 T N 1.856 116.449 114.554 0.066 0.000 2.780 41 T HA 0.460 4.810 4.350 0.000 0.000 0.294 41 T C -0.133 174.603 174.700 0.059 0.000 0.949 41 T CA -0.357 61.787 62.100 0.073 0.000 1.074 41 T CB 0.140 69.053 68.868 0.075 0.000 0.910 41 T HN 0.379 nan 8.240 nan 0.000 0.501 42 V N 3.264 123.215 119.914 0.062 0.000 2.628 42 V HA 0.829 4.949 4.120 0.000 0.000 0.306 42 V C 0.431 176.546 176.094 0.033 0.000 1.045 42 V CA -0.724 61.602 62.300 0.042 0.000 0.905 42 V CB 1.233 33.078 31.823 0.037 0.000 0.997 42 V HN 1.020 nan 8.190 nan 0.000 0.436 43 T N 2.748 117.315 114.554 0.022 0.000 2.919 43 T HA 0.522 4.872 4.350 0.000 0.000 0.302 43 T C -2.035 172.665 174.700 -0.000 0.000 1.031 43 T CA -0.818 61.290 62.100 0.014 0.000 1.127 43 T CB 0.765 69.639 68.868 0.011 0.000 0.952 43 T HN 0.752 nan 8.240 nan 0.000 0.540 44 P HA 0.295 nan 4.420 nan 0.000 0.274 44 P C 0.568 177.856 177.300 -0.020 0.000 1.260 44 P CA -0.731 62.354 63.100 -0.025 0.000 0.793 44 P CB 0.615 32.300 31.700 -0.026 0.000 1.048 45 K N 0.558 120.942 120.400 -0.026 0.000 2.981 45 K HA -0.007 4.314 4.320 0.000 0.000 0.308 45 K C 1.703 178.294 176.600 -0.014 0.000 1.089 45 K CA 0.110 56.385 56.287 -0.021 0.000 1.362 45 K CB -0.361 32.124 32.500 -0.026 0.000 1.631 45 K HN 0.368 nan 8.250 nan 0.000 0.547 46 K N 1.017 121.409 120.400 -0.014 0.000 1.984 46 K HA -0.065 4.255 4.320 0.000 0.000 0.209 46 K C -0.851 175.744 176.600 -0.008 0.000 1.046 46 K CA 1.395 57.676 56.287 -0.010 0.000 0.934 46 K CB -1.034 31.460 32.500 -0.010 0.000 0.717 46 K HN 0.192 nan 8.250 nan 0.000 0.438 47 P HA 0.124 nan 4.420 nan 0.000 0.240 47 P C -0.754 176.543 177.300 -0.006 0.000 1.190 47 P CA 0.445 63.541 63.100 -0.007 0.000 0.781 47 P CB 0.235 31.931 31.700 -0.008 0.000 0.931 48 N N -0.953 117.742 118.700 -0.008 0.000 2.653 48 N HA 0.594 5.334 4.740 0.000 0.000 0.294 48 N C -1.165 174.343 175.510 -0.003 0.000 1.305 48 N CA -0.762 52.285 53.050 -0.006 0.000 0.827 48 N CB 1.665 40.145 38.487 -0.011 0.000 1.415 48 N HN -0.217 nan 8.380 nan 0.000 0.546 49 S N -1.493 114.208 115.700 0.001 0.000 2.561 49 S HA 0.622 5.092 4.470 0.000 0.000 0.292 49 S C -0.946 173.663 174.600 0.014 0.000 1.107 49 S CA -0.723 57.480 58.200 0.006 0.000 0.969 49 S CB 0.779 63.984 63.200 0.007 0.000 1.150 49 S HN 0.808 nan 8.310 nan 0.000 0.451 50 A N 2.248 125.080 122.820 0.020 0.000 2.405 50 A HA 0.542 4.862 4.320 0.000 0.000 0.224 50 A C -0.004 177.609 177.584 0.049 0.000 1.245 50 A CA -0.325 51.732 52.037 0.033 0.000 1.203 50 A CB -0.527 18.494 19.000 0.035 0.000 1.108 50 A HN 1.603 nan 8.150 nan 0.000 0.451 51 L N 0.480 121.729 121.223 0.044 0.000 3.709 51 L HA -0.180 4.160 4.340 0.000 0.000 0.626 51 L C 0.236 177.161 176.870 0.092 0.000 1.119 51 L CA 0.743 55.617 54.840 0.058 0.000 0.996 51 L CB -1.631 40.461 42.059 0.055 0.000 1.327 51 L HN 0.533 nan 8.230 nan 0.000 0.808 52 R N 1.472 122.035 120.500 0.105 0.000 2.441 52 R HA 0.437 4.777 4.340 0.000 0.000 0.284 52 R C 0.382 176.828 176.300 0.243 0.000 1.070 52 R CA -0.601 55.627 56.100 0.213 0.000 1.047 52 R CB 0.456 30.838 30.300 0.138 0.000 1.016 52 R HN 0.061 nan 8.270 nan 0.000 0.477 53 K N 1.928 122.494 120.400 0.277 0.000 2.262 53 K HA 0.224 4.544 4.320 0.000 0.000 0.288 53 K C -0.618 176.009 176.600 0.046 0.000 1.090 53 K CA -0.024 56.307 56.287 0.074 0.000 0.918 53 K CB 0.387 32.840 32.500 -0.077 0.000 1.139 53 K HN 0.276 nan 8.250 nan 0.000 0.462 54 V N 0.392 120.353 119.914 0.078 0.000 3.181 54 V HA 0.927 5.047 4.120 0.000 0.000 0.314 54 V C -0.599 175.499 176.094 0.006 0.000 1.173 54 V CA -1.361 60.990 62.300 0.086 0.000 1.052 54 V CB 2.031 33.934 31.823 0.134 0.000 1.123 54 V HN 0.627 nan 8.190 nan 0.000 0.454 55 A N 0.762 123.590 122.820 0.013 0.000 2.532 55 A HA 0.579 4.899 4.320 0.000 0.000 0.296 55 A C -0.945 176.641 177.584 0.003 0.000 1.058 55 A CA -0.796 51.239 52.037 -0.002 0.000 0.729 55 A CB 1.098 20.081 19.000 -0.029 0.000 1.285 55 A HN 0.719 nan 8.150 nan 0.000 0.396 56 K N 0.752 121.151 120.400 -0.001 0.000 2.326 56 K HA 0.507 4.827 4.320 0.000 0.000 0.275 56 K C -0.814 175.772 176.600 -0.023 0.000 1.018 56 K CA -0.148 56.134 56.287 -0.009 0.000 0.962 56 K CB 1.321 33.816 32.500 -0.008 0.000 0.953 56 K HN 0.362 nan 8.250 nan 0.000 0.475 57 V N 3.667 123.561 119.914 -0.033 0.000 2.509 57 V HA 0.176 4.296 4.120 0.000 0.000 0.289 57 V C -0.339 175.732 176.094 -0.037 0.000 1.026 57 V CA -0.790 61.487 62.300 -0.037 0.000 0.872 57 V CB 1.396 33.195 31.823 -0.040 0.000 1.017 57 V HN 0.686 nan 8.190 nan 0.000 0.436 58 R N 4.867 125.351 120.500 -0.026 0.000 2.343 58 R HA 0.285 4.625 4.340 0.000 0.000 0.326 58 R C -0.401 175.895 176.300 -0.006 0.000 1.055 58 R CA -0.430 55.664 56.100 -0.011 0.000 0.961 58 R CB 0.274 30.567 30.300 -0.011 0.000 0.978 58 R HN 0.468 nan 8.270 nan 0.000 0.443 59 L N 3.234 124.463 121.223 0.011 0.000 2.466 59 L HA 0.044 4.384 4.340 0.000 0.000 0.257 59 L C 2.134 179.020 176.870 0.027 0.000 1.189 59 L CA 0.550 55.398 54.840 0.014 0.000 0.813 59 L CB 0.906 42.980 42.059 0.025 0.000 1.118 59 L HN 0.803 nan 8.230 nan 0.000 0.471 60 T N -2.857 111.709 114.554 0.019 0.000 2.833 60 T HA -0.124 4.226 4.350 0.000 0.000 0.269 60 T C 1.327 176.054 174.700 0.045 0.000 1.054 60 T CA 1.135 63.247 62.100 0.020 0.000 1.135 60 T CB -0.385 68.490 68.868 0.010 0.000 0.869 60 T HN 0.603 nan 8.240 nan 0.000 0.466 61 S N 0.809 116.560 115.700 0.085 0.000 2.881 61 S HA 0.407 4.877 4.470 0.000 0.000 0.228 61 S C 1.915 176.606 174.600 0.152 0.000 0.965 61 S CA 0.127 58.416 58.200 0.149 0.000 0.998 61 S CB -1.200 62.136 63.200 0.227 0.000 0.795 61 S HN 1.141 nan 8.310 nan 0.000 0.518 62 G N -0.070 108.769 108.800 0.064 0.000 2.270 62 G HA2 -0.392 3.568 3.960 0.000 0.000 0.268 62 G HA3 -0.392 3.568 3.960 0.000 0.000 0.268 62 G C 0.267 175.146 174.900 -0.035 0.000 0.982 62 G CA 0.737 45.831 45.100 -0.011 0.000 0.628 62 G HN 0.590 nan 8.290 nan 0.000 0.544 63 Y N 0.057 120.336 120.300 -0.035 0.000 2.527 63 Y HA 0.499 5.049 4.550 0.000 0.000 0.461 63 Y C 1.303 177.171 175.900 -0.053 0.000 1.330 63 Y CA 1.087 59.161 58.100 -0.045 0.000 2.062 63 Y CB 0.322 38.743 38.460 -0.065 0.000 1.757 63 Y HN 0.145 nan 8.280 nan 0.000 0.696 64 E N 0.085 120.388 120.200 0.172 0.000 3.311 64 E HA 0.332 4.682 4.350 0.000 0.000 0.384 64 E C -2.241 174.373 176.600 0.024 0.000 0.981 64 E CA -0.014 56.417 56.400 0.051 0.000 0.754 64 E CB 0.614 30.331 29.700 0.028 0.000 1.369 64 E HN 0.338 nan 8.360 nan 0.000 0.448 65 V N 0.934 120.818 119.914 -0.050 0.000 3.114 65 V HA 0.647 4.767 4.120 0.000 0.000 0.308 65 V C 0.320 176.381 176.094 -0.055 0.000 1.168 65 V CA -0.972 61.279 62.300 -0.080 0.000 1.015 65 V CB 1.868 33.516 31.823 -0.291 0.000 1.050 65 V HN 0.696 nan 8.190 nan 0.000 0.433 66 T N -0.253 114.305 114.554 0.006 0.000 2.882 66 T HA 0.861 5.211 4.350 0.000 0.000 0.287 66 T C -0.286 174.460 174.700 0.077 0.000 0.992 66 T CA -0.059 62.062 62.100 0.035 0.000 1.076 66 T CB 1.564 70.462 68.868 0.050 0.000 0.961 66 T HN 1.599 nan 8.240 nan 0.000 0.490 67 A N 2.291 125.157 122.820 0.075 0.000 2.475 67 A HA 0.626 4.946 4.320 0.000 0.000 0.301 67 A C -1.387 176.285 177.584 0.146 0.000 1.059 67 A CA -0.971 51.139 52.037 0.123 0.000 0.710 67 A CB 1.214 20.277 19.000 0.104 0.000 1.288 67 A HN 0.899 nan 8.150 nan 0.000 0.408 68 Y N 1.497 121.820 120.300 0.038 0.000 2.309 68 Y HA 0.574 5.124 4.550 0.000 0.000 0.327 68 Y C -0.559 175.413 175.900 0.120 0.000 1.172 68 Y CA -0.720 57.423 58.100 0.072 0.000 1.280 68 Y CB 0.718 39.224 38.460 0.077 0.000 1.234 68 Y HN 0.470 nan 8.280 nan 0.000 0.512 69 I N 9.316 129.461 120.570 -0.708 0.000 2.307 69 I HA 0.335 4.505 4.170 0.000 0.000 0.289 69 I C -2.087 173.415 176.117 -1.024 0.000 1.021 69 I CA -2.205 58.697 61.300 -0.663 0.000 1.224 69 I CB 0.926 38.609 38.000 -0.528 0.000 1.376 69 I HN 0.566 nan 8.210 nan 0.000 0.470 70 P HA 0.396 nan 4.420 nan 0.000 0.307 70 P C 0.295 177.574 177.300 -0.035 0.000 1.306 70 P CA -0.131 62.787 63.100 -0.303 0.000 0.742 70 P CB 0.305 31.812 31.700 -0.321 0.000 1.349 71 G N -0.732 108.243 108.800 0.292 0.000 2.801 71 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 71 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 71 G C -0.907 174.068 174.900 0.125 0.000 1.385 71 G CA -0.430 44.850 45.100 0.300 0.000 0.894 71 G HN 0.571 nan 8.290 nan 0.000 0.562 72 E N 0.825 121.073 120.200 0.081 0.000 2.167 72 E HA 0.494 4.844 4.350 0.000 0.000 0.284 72 E C 0.890 177.535 176.600 0.076 0.000 1.016 72 E CA 0.210 56.648 56.400 0.064 0.000 0.817 72 E CB 0.931 30.649 29.700 0.031 0.000 1.080 72 E HN 1.860 nan 8.360 nan 0.000 0.397 73 G N 2.783 111.644 108.800 0.103 0.000 2.915 73 G HA2 -0.223 3.737 3.960 0.000 0.000 0.337 73 G HA3 -0.223 3.737 3.960 0.000 0.000 0.337 73 G C -0.300 174.720 174.900 0.201 0.000 1.477 73 G CA 0.141 45.320 45.100 0.132 0.000 0.916 73 G HN 0.876 nan 8.290 nan 0.000 0.550 74 H N -1.414 117.655 119.070 -0.002 0.000 3.075 74 H HA 0.512 5.068 4.556 0.000 0.000 0.263 74 H C 0.146 175.475 175.328 0.001 0.000 1.549 74 H CA 0.020 56.065 56.048 -0.005 0.000 1.192 74 H CB 0.510 30.261 29.762 -0.018 0.000 1.898 74 H HN 1.194 nan 8.280 nan 0.000 0.696 75 N N 0.520 119.177 118.700 -0.071 0.000 2.361 75 N HA 0.100 4.840 4.740 0.000 0.000 0.253 75 N C -1.199 174.329 175.510 0.030 0.000 1.413 75 N CA -0.289 52.702 53.050 -0.099 0.000 0.821 75 N CB 0.410 38.885 38.487 -0.020 0.000 1.380 75 N HN 0.166 nan 8.380 nan 0.000 0.493 76 L N 1.621 122.992 121.223 0.246 0.000 2.290 76 L HA 0.441 4.781 4.340 0.000 0.000 0.284 76 L C 0.692 177.648 176.870 0.143 0.000 1.078 76 L CA 0.217 55.195 54.840 0.231 0.000 0.815 76 L CB 0.758 42.980 42.059 0.270 0.000 1.162 76 L HN 0.162 nan 8.230 nan 0.000 0.435 77 Q N 1.135 120.986 119.800 0.084 0.000 2.990 77 Q HA 0.296 4.636 4.340 0.000 0.000 0.255 77 Q C 0.225 176.241 176.000 0.026 0.000 1.040 77 Q CA -0.813 55.025 55.803 0.058 0.000 0.897 77 Q CB 1.111 29.883 28.738 0.056 0.000 1.429 77 Q HN 0.522 nan 8.270 nan 0.000 0.497 78 E N -0.004 120.194 120.200 -0.004 0.000 2.533 78 E HA -0.150 4.200 4.350 0.000 0.000 0.201 78 E C -0.036 176.308 176.600 -0.426 0.000 1.097 78 E CA 0.694 56.996 56.400 -0.163 0.000 0.887 78 E CB 0.236 29.844 29.700 -0.154 0.000 0.855 78 E HN 0.436 nan 8.360 nan 0.000 0.540 79 H N -1.742 117.336 119.070 0.014 0.000 3.566 79 H HA 0.138 4.694 4.556 0.000 0.000 0.259 79 H C -0.307 175.024 175.328 0.005 0.000 1.184 79 H CA -0.195 55.856 56.048 0.005 0.000 1.107 79 H CB 0.621 30.384 29.762 0.001 0.000 1.726 79 H HN -0.097 nan 8.280 nan 0.000 0.743 80 S N 2.520 118.274 115.700 0.090 0.000 2.498 80 S HA 0.146 4.616 4.470 0.000 0.000 0.281 80 S C 1.155 175.782 174.600 0.045 0.000 1.265 80 S CA -0.284 57.958 58.200 0.071 0.000 1.071 80 S CB 0.910 64.155 63.200 0.074 0.000 0.894 80 S HN 0.133 nan 8.310 nan 0.000 0.491 81 V N 3.162 123.093 119.914 0.028 0.000 3.546 81 V HA 0.741 4.861 4.120 0.000 0.000 0.296 81 V C 0.701 176.829 176.094 0.057 0.000 1.082 81 V CA -0.505 61.782 62.300 -0.022 0.000 1.086 81 V CB 0.473 32.202 31.823 -0.158 0.000 1.174 81 V HN 0.648 nan 8.190 nan 0.000 0.464 82 V N 0.173 120.135 119.914 0.081 0.000 3.218 82 V HA 0.338 4.458 4.120 0.000 0.000 0.266 82 V C -1.587 174.670 176.094 0.272 0.000 1.831 82 V CA -0.584 61.851 62.300 0.225 0.000 0.997 82 V CB 2.065 33.953 31.823 0.109 0.000 1.324 82 V HN 0.880 nan 8.190 nan 0.000 0.469 83 L N 2.899 124.270 121.223 0.246 0.000 2.334 83 L HA 0.629 4.969 4.340 0.000 0.000 0.275 83 L C -0.952 176.009 176.870 0.152 0.000 1.036 83 L CA -0.771 54.182 54.840 0.190 0.000 0.807 83 L CB 1.754 43.840 42.059 0.046 0.000 1.231 83 L HN 0.572 nan 8.230 nan 0.000 0.438 84 I N 2.893 123.583 120.570 0.199 0.000 2.339 84 I HA 0.264 4.434 4.170 0.000 0.000 0.290 84 I C 0.932 177.266 176.117 0.361 0.000 0.994 84 I CA 0.091 61.520 61.300 0.216 0.000 1.191 84 I CB 1.489 39.563 38.000 0.124 0.000 1.343 84 I HN 0.523 nan 8.210 nan 0.000 0.458 85 R N 4.668 125.383 120.500 0.359 0.000 2.112 85 R HA 0.252 4.592 4.340 0.000 0.000 0.216 85 R C 0.433 176.842 176.300 0.181 0.000 1.080 85 R CA 0.824 57.166 56.100 0.404 0.000 0.996 85 R CB 0.142 30.648 30.300 0.343 0.000 0.902 85 R HN 0.902 nan 8.270 nan 0.000 0.449 86 G N -0.589 108.338 108.800 0.211 0.000 3.313 86 G HA2 0.050 4.010 3.960 0.000 0.000 0.563 86 G HA3 0.050 4.010 3.960 0.000 0.000 0.563 86 G C -0.252 174.640 174.900 -0.013 0.000 1.037 86 G CA -0.203 44.936 45.100 0.064 0.000 0.848 86 G HN 0.672 nan 8.290 nan 0.000 0.416 87 G N 2.547 111.299 108.800 -0.080 0.000 1.885 87 G HA2 0.696 4.656 3.960 0.000 0.000 0.309 87 G HA3 0.696 4.656 3.960 0.000 0.000 0.309 87 G C 0.064 174.830 174.900 -0.223 0.000 1.751 87 G CA 0.209 45.270 45.100 -0.065 0.000 0.949 87 G HN 1.419 nan 8.290 nan 0.000 0.564 88 R N 0.161 120.526 120.500 -0.224 0.000 2.944 88 R HA 0.494 4.834 4.340 0.000 0.000 0.279 88 R C -1.044 175.122 176.300 -0.223 0.000 1.048 88 R CA -0.165 55.794 56.100 -0.236 0.000 1.196 88 R CB 0.618 30.810 30.300 -0.181 0.000 1.134 88 R HN 0.311 nan 8.270 nan 0.000 0.525 89 V N 1.957 121.751 119.914 -0.200 0.000 2.462 89 V HA 0.119 4.239 4.120 0.000 0.000 0.288 89 V C 0.638 176.655 176.094 -0.129 0.000 1.020 89 V CA -0.815 61.379 62.300 -0.177 0.000 0.857 89 V CB 1.467 33.126 31.823 -0.273 0.000 1.013 89 V HN 0.790 nan 8.190 nan 0.000 0.431 90 K N 1.573 121.919 120.400 -0.091 0.000 2.218 90 K HA -0.181 4.139 4.320 0.000 0.000 0.205 90 K C 1.506 178.063 176.600 -0.071 0.000 1.046 90 K CA 1.435 57.681 56.287 -0.069 0.000 0.933 90 K CB 0.064 32.535 32.500 -0.049 0.000 0.728 90 K HN 0.705 nan 8.250 nan 0.000 0.454 91 D N -0.044 120.302 120.400 -0.091 0.000 2.277 91 D HA -0.002 4.638 4.640 0.000 0.000 0.208 91 D C -0.012 176.234 176.300 -0.089 0.000 0.962 91 D CA 0.371 54.319 54.000 -0.086 0.000 0.865 91 D CB 0.352 41.091 40.800 -0.102 0.000 0.939 91 D HN 0.070 nan 8.370 nan 0.000 0.510 92 L N 1.203 122.361 121.223 -0.108 0.000 2.356 92 L HA 0.415 4.755 4.340 0.000 0.000 0.277 92 L C -2.361 174.471 176.870 -0.063 0.000 0.996 92 L CA -2.048 52.740 54.840 -0.087 0.000 0.822 92 L CB 2.255 44.245 42.059 -0.115 0.000 1.256 92 L HN -0.274 nan 8.230 nan 0.000 0.413 93 P HA 0.181 nan 4.420 nan 0.000 0.271 93 P C 0.861 178.152 177.300 -0.015 0.000 1.218 93 P CA 0.299 63.383 63.100 -0.027 0.000 0.780 93 P CB 1.108 32.798 31.700 -0.016 0.000 0.901 94 G N 1.129 109.923 108.800 -0.010 0.000 2.302 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 94 G C 0.106 175.023 174.900 0.029 0.000 0.995 94 G CA 0.195 45.303 45.100 0.013 0.000 0.622 94 G HN 0.539 nan 8.290 nan 0.000 0.538 95 V N 1.260 121.176 119.914 0.003 0.000 2.372 95 V HA 0.455 4.575 4.120 0.000 0.000 0.261 95 V C 1.245 177.310 176.094 -0.048 0.000 1.055 95 V CA 0.307 62.616 62.300 0.014 0.000 0.930 95 V CB 1.061 32.876 31.823 -0.014 0.000 1.031 95 V HN 0.398 nan 8.190 nan 0.000 0.479 96 R N 3.145 123.633 120.500 -0.021 0.000 2.565 96 R HA 0.318 4.658 4.340 0.000 0.000 0.347 96 R C -1.081 174.871 176.300 -0.580 0.000 1.010 96 R CA -0.037 55.879 56.100 -0.305 0.000 1.126 96 R CB 0.685 30.745 30.300 -0.400 0.000 1.331 96 R HN 0.649 nan 8.270 nan 0.000 0.552 97 Y N -1.151 119.085 120.300 -0.105 0.000 2.504 97 Y HA 0.366 4.916 4.550 0.000 0.000 0.344 97 Y C -0.026 175.833 175.900 -0.068 0.000 1.023 97 Y CA -1.018 57.043 58.100 -0.065 0.000 1.020 97 Y CB 1.394 39.840 38.460 -0.024 0.000 1.282 97 Y HN -0.064 nan 8.280 nan 0.000 0.454 98 H N 1.336 120.516 119.070 0.184 0.000 2.559 98 H HA 0.627 5.183 4.556 0.000 0.000 0.343 98 H C -1.010 174.386 175.328 0.113 0.000 1.209 98 H CA -0.920 55.211 56.048 0.139 0.000 1.287 98 H CB 1.894 31.712 29.762 0.093 0.000 1.650 98 H HN 0.575 nan 8.280 nan 0.000 0.567 99 I N 2.086 122.790 120.570 0.223 0.000 2.404 99 I HA 0.197 4.367 4.170 0.000 0.000 0.293 99 I C -0.871 175.255 176.117 0.015 0.000 0.992 99 I CA -0.842 60.512 61.300 0.091 0.000 1.149 99 I CB 1.061 39.072 38.000 0.019 0.000 1.315 99 I HN 0.254 nan 8.210 nan 0.000 0.446 100 V N 7.769 127.690 119.914 0.012 0.000 2.470 100 V HA 0.295 4.415 4.120 0.000 0.000 0.276 100 V C 0.375 176.416 176.094 -0.089 0.000 1.040 100 V CA -0.603 61.656 62.300 -0.068 0.000 1.008 100 V CB 0.560 32.301 31.823 -0.137 0.000 0.990 100 V HN 0.621 nan 8.190 nan 0.000 0.477 101 R N 3.398 123.832 120.500 -0.110 0.000 2.531 101 R HA 0.468 4.808 4.340 0.000 0.000 0.273 101 R C 1.324 177.574 176.300 -0.084 0.000 1.070 101 R CA 0.179 56.232 56.100 -0.078 0.000 1.112 101 R CB 0.284 30.547 30.300 -0.062 0.000 1.049 101 R HN 1.081 nan 8.270 nan 0.000 0.508 102 G N 0.020 108.785 108.800 -0.059 0.000 2.184 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 102 G C -0.175 174.651 174.900 -0.124 0.000 0.975 102 G CA 0.315 45.373 45.100 -0.070 0.000 0.642 102 G HN 0.392 nan 8.290 nan 0.000 0.536 103 V N 0.313 120.129 119.914 -0.163 0.000 2.555 103 V HA 0.731 4.851 4.120 0.000 0.000 0.302 103 V C 0.894 176.867 176.094 -0.201 0.000 1.038 103 V CA -0.424 61.684 62.300 -0.321 0.000 0.887 103 V CB 0.896 32.419 31.823 -0.499 0.000 0.991 103 V HN 0.569 nan 8.190 nan 0.000 0.434 104 Y N 1.470 121.751 120.300 -0.031 0.000 2.903 104 Y HA -0.369 4.181 4.550 0.000 0.000 0.466 104 Y C 1.457 177.354 175.900 -0.006 0.000 1.201 104 Y CA 0.859 58.950 58.100 -0.016 0.000 2.493 104 Y CB -0.924 37.529 38.460 -0.013 0.000 1.237 104 Y HN 0.621 nan 8.280 nan 0.000 0.633 105 D N 0.838 121.367 120.400 0.214 0.000 2.392 105 D HA 0.143 4.783 4.640 0.000 0.000 0.228 105 D C 0.423 176.779 176.300 0.093 0.000 1.003 105 D CA 1.190 55.260 54.000 0.116 0.000 0.917 105 D CB -0.436 40.420 40.800 0.093 0.000 0.890 105 D HN 0.562 nan 8.370 nan 0.000 0.532 106 A N 0.766 123.643 122.820 0.095 0.000 2.527 106 A HA 0.567 4.887 4.320 0.000 0.000 0.313 106 A C 0.599 178.201 177.584 0.030 0.000 1.410 106 A CA -0.434 51.638 52.037 0.059 0.000 1.060 106 A CB -0.115 18.909 19.000 0.040 0.000 1.137 106 A HN 0.131 nan 8.150 nan 0.000 0.542 107 A N 2.548 125.392 122.820 0.040 0.000 2.366 107 A HA 0.604 4.924 4.320 0.000 0.000 0.249 107 A C 1.045 178.643 177.584 0.022 0.000 1.084 107 A CA 0.278 52.330 52.037 0.025 0.000 0.794 107 A CB 0.007 19.023 19.000 0.028 0.000 1.034 107 A HN 1.357 nan 8.150 nan 0.000 0.491 108 G N -0.881 107.927 108.800 0.014 0.000 2.588 108 G HA2 0.458 4.418 3.960 0.000 0.000 0.278 108 G HA3 0.458 4.418 3.960 0.000 0.000 0.278 108 G C -0.214 174.711 174.900 0.043 0.000 1.307 108 G CA -0.362 44.752 45.100 0.024 0.000 1.016 108 G HN 0.862 nan 8.290 nan 0.000 0.503 109 V N 0.209 120.161 119.914 0.063 0.000 2.546 109 V HA 0.277 4.397 4.120 0.000 0.000 0.284 109 V C 0.565 176.674 176.094 0.024 0.000 1.050 109 V CA -0.520 61.814 62.300 0.057 0.000 0.981 109 V CB 1.232 33.103 31.823 0.081 0.000 0.990 109 V HN 0.683 nan 8.190 nan 0.000 0.474 110 K N 2.814 123.222 120.400 0.014 0.000 2.143 110 K HA 0.290 4.610 4.320 0.000 0.000 0.272 110 K C 0.046 176.640 176.600 -0.009 0.000 1.001 110 K CA -0.247 56.041 56.287 0.002 0.000 0.915 110 K CB 0.558 33.059 32.500 0.001 0.000 1.047 110 K HN 0.799 nan 8.250 nan 0.000 0.458 111 D N 0.462 120.854 120.400 -0.013 0.000 2.911 111 D HA -0.194 4.446 4.640 0.000 0.000 0.199 111 D C -0.253 176.027 176.300 -0.033 0.000 1.041 111 D CA 0.996 54.984 54.000 -0.020 0.000 1.013 111 D CB -0.646 40.143 40.800 -0.018 0.000 1.093 111 D HN 0.674 nan 8.370 nan 0.000 0.431 112 R N 0.967 121.441 120.500 -0.043 0.000 2.491 112 R HA 0.141 4.481 4.340 0.000 0.000 0.283 112 R C 1.145 177.412 176.300 -0.055 0.000 1.072 112 R CA 0.145 56.202 56.100 -0.072 0.000 1.048 112 R CB 0.627 30.858 30.300 -0.115 0.000 0.983 112 R HN -0.177 nan 8.270 nan 0.000 0.450 113 K N 2.999 123.363 120.400 -0.060 0.000 2.273 113 K HA 0.118 4.438 4.320 0.000 0.000 0.206 113 K C 0.077 176.652 176.600 -0.042 0.000 1.072 113 K CA 0.754 57.016 56.287 -0.041 0.000 0.953 113 K CB 0.101 32.581 32.500 -0.034 0.000 1.043 113 K HN 0.475 nan 8.250 nan 0.000 0.477 114 K N 2.138 122.504 120.400 -0.058 0.000 2.322 114 K HA 0.123 4.443 4.320 0.000 0.000 0.283 114 K C -0.422 176.146 176.600 -0.054 0.000 1.042 114 K CA 0.178 56.436 56.287 -0.049 0.000 0.958 114 K CB 0.729 33.200 32.500 -0.049 0.000 0.984 114 K HN 0.152 nan 8.250 nan 0.000 0.473 115 S N 1.681 117.375 115.700 -0.011 0.000 3.791 115 S HA -0.141 4.329 4.470 0.000 0.000 0.393 115 S C 0.820 175.459 174.600 0.065 0.000 0.936 115 S CA 0.552 58.772 58.200 0.033 0.000 1.234 115 S CB -1.046 62.186 63.200 0.052 0.000 0.891 115 S HN 0.732 nan 8.310 nan 0.000 0.519 116 R N 1.231 121.757 120.500 0.042 0.000 2.092 116 R HA -0.071 4.269 4.340 0.000 0.000 0.231 116 R C 2.594 178.948 176.300 0.089 0.000 1.119 116 R CA 1.456 57.590 56.100 0.057 0.000 0.970 116 R CB -0.367 29.947 30.300 0.023 0.000 0.864 116 R HN 0.555 nan 8.270 nan 0.000 0.440 117 S N 1.092 116.830 115.700 0.064 0.000 2.368 117 S HA -0.212 4.258 4.470 0.000 0.000 0.226 117 S C 1.761 176.389 174.600 0.046 0.000 1.044 117 S CA 1.528 59.753 58.200 0.041 0.000 1.062 117 S CB -0.035 63.183 63.200 0.030 0.000 0.931 117 S HN 0.238 nan 8.310 nan 0.000 0.440 118 K N -0.727 119.731 120.400 0.095 0.000 2.147 118 K HA -0.093 4.227 4.320 0.000 0.000 0.205 118 K C 0.830 177.344 176.600 -0.144 0.000 1.049 118 K CA 1.231 57.521 56.287 0.005 0.000 0.936 118 K CB -0.233 32.312 32.500 0.075 0.000 0.722 118 K HN 0.570 nan 8.250 nan 0.000 0.446 119 Y N -0.066 120.210 120.300 -0.040 0.000 2.681 119 Y HA 0.234 4.784 4.550 0.000 0.000 0.267 119 Y C 1.059 176.933 175.900 -0.044 0.000 1.166 119 Y CA -0.263 57.810 58.100 -0.045 0.000 1.209 119 Y CB 0.524 38.963 38.460 -0.036 0.000 1.161 119 Y HN 0.179 nan 8.280 nan 0.000 0.534 120 G N 0.878 109.707 108.800 0.049 0.000 2.258 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 120 G C 0.070 174.978 174.900 0.014 0.000 1.021 120 G CA 0.731 45.831 45.100 0.000 0.000 0.798 120 G HN 0.287 nan 8.290 nan 0.000 0.507 121 T N 0.181 114.757 114.554 0.037 0.000 2.744 121 T HA 0.464 4.814 4.350 0.000 0.000 0.291 121 T C 0.477 175.181 174.700 0.007 0.000 0.957 121 T CA -0.405 61.708 62.100 0.021 0.000 1.002 121 T CB 1.595 70.477 68.868 0.024 0.000 0.919 121 T HN 0.446 nan 8.240 nan 0.000 0.468 122 K N 2.759 123.158 120.400 -0.002 0.000 2.448 122 K HA 0.064 4.384 4.320 0.000 0.000 0.278 122 K C 0.444 177.041 176.600 -0.004 0.000 1.009 122 K CA -0.204 56.079 56.287 -0.006 0.000 0.995 122 K CB 0.439 32.933 32.500 -0.009 0.000 0.917 122 K HN 0.445 nan 8.250 nan 0.000 0.481 123 K N 5.350 125.747 120.400 -0.004 0.000 2.436 123 K HA 0.069 4.389 4.320 0.000 0.000 0.282 123 K C -2.035 174.562 176.600 -0.005 0.000 1.044 123 K CA -1.290 54.994 56.287 -0.004 0.000 1.028 123 K CB 0.304 32.801 32.500 -0.004 0.000 0.919 123 K HN 0.376 nan 8.250 nan 0.000 0.474 124 P HA 0.084 nan 4.420 nan 0.000 0.282 124 P C -1.385 175.911 177.300 -0.006 0.000 1.286 124 P CA -0.332 62.764 63.100 -0.006 0.000 0.777 124 P CB 0.400 32.095 31.700 -0.008 0.000 1.184 125 K N 0.531 120.928 120.400 -0.006 0.000 2.579 125 K HA 0.173 4.493 4.320 0.000 0.000 0.250 125 K C 0.586 177.183 176.600 -0.005 0.000 0.952 125 K CA -0.141 56.143 56.287 -0.005 0.000 0.857 125 K CB 0.670 33.167 32.500 -0.005 0.000 1.123 125 K HN 0.177 nan 8.250 nan 0.000 0.433 126 E N 2.629 122.826 120.200 -0.005 0.000 2.028 126 E HA -0.004 4.346 4.350 0.000 0.000 0.191 126 E C 0.495 177.092 176.600 -0.005 0.000 0.988 126 E CA 1.223 57.620 56.400 -0.005 0.000 0.799 126 E CB -0.506 29.191 29.700 -0.005 0.000 0.755 126 E HN 0.817 nan 8.360 nan 0.000 0.447 127 A N 0.000 122.818 122.820 -0.004 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 127 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486