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 3pyu_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 0.180 114.733 114.554 -0.001 0.000 2.785 5 T HA 0.037 4.387 4.350 -0.000 0.000 0.341 5 T C 1.608 176.308 174.700 -0.001 0.000 1.093 5 T CA 0.431 62.530 62.100 -0.001 0.000 1.103 5 T CB 0.413 69.280 68.868 -0.001 0.000 1.011 5 T HN 0.222 nan 8.240 nan 0.000 0.549 6 I N 1.838 122.407 120.570 -0.001 0.000 2.179 6 I HA -0.010 4.160 4.170 -0.000 0.000 0.242 6 I C 2.584 178.701 176.117 -0.001 0.000 1.088 6 I CA 1.633 62.933 61.300 -0.001 0.000 1.357 6 I CB -1.612 36.387 38.000 -0.001 0.000 1.051 6 I HN 0.752 nan 8.210 nan 0.000 0.409 7 N N 0.669 119.369 118.700 -0.001 0.000 2.091 7 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 7 N C 1.874 177.383 175.510 -0.001 0.000 1.021 7 N CA 1.704 54.753 53.050 -0.001 0.000 0.862 7 N CB -0.161 38.326 38.487 -0.001 0.000 1.018 7 N HN 0.510 nan 8.380 nan 0.000 0.429 8 Q N -0.292 119.507 119.800 -0.001 0.000 2.030 8 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 8 Q C 2.231 178.231 176.000 -0.001 0.000 0.986 8 Q CA 1.493 57.295 55.803 -0.001 0.000 0.843 8 Q CB -0.358 28.380 28.738 -0.001 0.000 0.904 8 Q HN 0.404 nan 8.270 nan 0.000 0.420 9 L N 0.333 121.555 121.223 -0.001 0.000 2.043 9 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 9 L C 2.424 179.293 176.870 -0.001 0.000 1.075 9 L CA 1.120 55.959 54.840 -0.001 0.000 0.752 9 L CB -0.602 41.456 42.059 -0.001 0.000 0.891 9 L HN 0.104 nan 8.230 nan 0.000 0.432 10 V N -1.221 118.693 119.914 -0.001 0.000 2.358 10 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 10 V C 2.470 178.564 176.094 -0.001 0.000 1.047 10 V CA 1.534 63.834 62.300 -0.001 0.000 1.035 10 V CB -0.858 30.965 31.823 -0.001 0.000 0.658 10 V HN 0.367 nan 8.190 nan 0.000 0.452 11 R N 0.832 121.331 120.500 -0.001 0.000 2.127 11 R HA -0.076 4.264 4.340 -0.000 0.000 0.219 11 R C 2.481 178.780 176.300 -0.001 0.000 1.133 11 R CA 1.658 57.758 56.100 -0.001 0.000 0.890 11 R CB -0.461 29.838 30.300 -0.001 0.000 0.804 11 R HN 0.464 nan 8.270 nan 0.000 0.443 12 K N -0.261 120.138 120.400 -0.001 0.000 1.973 12 K HA 0.045 4.365 4.320 -0.000 0.000 0.210 12 K C 0.981 177.580 176.600 -0.001 0.000 1.045 12 K CA 0.980 57.266 56.287 -0.001 0.000 0.937 12 K CB -0.277 32.222 32.500 -0.001 0.000 0.721 12 K HN 0.486 nan 8.250 nan 0.000 0.438 13 G N 0.893 109.693 108.800 -0.001 0.000 2.663 13 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 13 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 13 G C -1.287 173.612 174.900 -0.001 0.000 1.288 13 G CA -0.959 44.140 45.100 -0.001 0.000 0.836 13 G HN 0.076 nan 8.290 nan 0.000 0.584 14 R N 0.626 121.125 120.500 -0.002 0.000 2.298 14 R HA 0.245 4.585 4.340 -0.000 0.000 0.310 14 R C 0.695 176.994 176.300 -0.002 0.000 1.068 14 R CA -0.489 55.610 56.100 -0.002 0.000 0.957 14 R CB 1.050 31.349 30.300 -0.002 0.000 1.003 14 R HN 0.763 nan 8.270 nan 0.000 0.454 15 E N 3.270 123.469 120.200 -0.002 0.000 2.292 15 E HA -0.072 4.278 4.350 -0.000 0.000 0.265 15 E C -0.300 176.298 176.600 -0.003 0.000 1.093 15 E CA -0.213 56.185 56.400 -0.002 0.000 0.922 15 E CB 0.510 30.209 29.700 -0.002 0.000 1.001 15 E HN 0.009 nan 8.360 nan 0.000 0.444 16 K N 4.731 125.129 120.400 -0.002 0.000 2.430 16 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 16 K C -0.014 176.584 176.600 -0.003 0.000 1.063 16 K CA 0.057 56.342 56.287 -0.003 0.000 1.071 16 K CB -0.142 32.356 32.500 -0.002 0.000 0.899 16 K HN 0.475 nan 8.250 nan 0.000 0.473 17 V N 2.238 122.149 119.914 -0.004 0.000 3.524 17 V HA 0.203 4.322 4.120 -0.000 0.000 0.303 17 V C 0.460 176.551 176.094 -0.005 0.000 1.130 17 V CA -0.137 62.160 62.300 -0.005 0.000 1.225 17 V CB 0.197 32.017 31.823 -0.006 0.000 1.056 17 V HN 0.873 nan 8.190 nan 0.000 0.495 18 R N 0.868 121.364 120.500 -0.006 0.000 2.664 18 R HA 0.511 4.851 4.340 -0.000 0.000 0.260 18 R C -1.748 174.548 176.300 -0.007 0.000 1.062 18 R CA -0.825 55.271 56.100 -0.006 0.000 0.902 18 R CB 1.615 31.912 30.300 -0.004 0.000 1.258 18 R HN 1.046 nan 8.270 nan 0.000 0.465 19 K N 3.098 123.493 120.400 -0.008 0.000 2.427 19 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 19 K C -1.071 175.522 176.600 -0.011 0.000 0.931 19 K CA -0.940 55.340 56.287 -0.012 0.000 0.793 19 K CB 1.985 34.476 32.500 -0.015 0.000 1.211 19 K HN 0.325 nan 8.250 nan 0.000 0.426 20 K N 0.852 121.244 120.400 -0.013 0.000 2.168 20 K HA 0.127 4.447 4.320 -0.000 0.000 0.258 20 K C -0.190 176.398 176.600 -0.021 0.000 1.010 20 K CA -0.399 55.881 56.287 -0.012 0.000 0.929 20 K CB 1.169 33.663 32.500 -0.010 0.000 0.998 20 K HN 0.705 nan 8.250 nan 0.000 0.479 21 S N 1.845 117.533 115.700 -0.020 0.000 2.415 21 S HA 0.093 4.563 4.470 -0.000 0.000 0.313 21 S C 0.662 175.229 174.600 -0.055 0.000 1.067 21 S CA -0.479 57.700 58.200 -0.035 0.000 1.099 21 S CB 0.069 63.254 63.200 -0.025 0.000 0.991 21 S HN 0.368 nan 8.310 nan 0.000 0.491 22 K N 2.601 122.956 120.400 -0.075 0.000 2.589 22 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 22 K C -0.283 176.210 176.600 -0.177 0.000 1.042 22 K CA 0.533 56.755 56.287 -0.108 0.000 0.940 22 K CB -0.073 32.360 32.500 -0.110 0.000 0.776 22 K HN 0.390 nan 8.250 nan 0.000 0.487 23 V N 1.518 121.335 119.914 -0.160 0.000 2.671 23 V HA 0.117 4.237 4.120 -0.000 0.000 0.292 23 V C -2.715 173.348 176.094 -0.052 0.000 1.115 23 V CA -1.322 60.846 62.300 -0.221 0.000 0.918 23 V CB 2.170 33.795 31.823 -0.331 0.000 1.036 23 V HN -0.047 nan 8.190 nan 0.000 0.445 24 P HA 0.415 nan 4.420 nan 0.000 0.225 24 P C 0.545 177.800 177.300 -0.075 0.000 1.830 24 P CA -0.044 63.049 63.100 -0.012 0.000 1.051 24 P CB 1.214 32.889 31.700 -0.042 0.000 1.929 25 A N 2.446 125.296 122.820 0.051 0.000 1.878 25 A HA 0.261 4.581 4.320 -0.000 0.000 0.213 25 A C 0.670 178.242 177.584 -0.021 0.000 1.192 25 A CA 1.103 53.162 52.037 0.037 0.000 0.619 25 A CB -0.069 19.004 19.000 0.122 0.000 0.837 25 A HN 0.456 nan 8.150 nan 0.000 0.446 26 L N -2.805 118.427 121.223 0.014 0.000 3.055 26 L HA 0.154 4.494 4.340 -0.000 0.000 0.260 26 L C 0.450 177.339 176.870 0.033 0.000 0.986 26 L CA -0.128 54.736 54.840 0.039 0.000 1.009 26 L CB 0.765 42.850 42.059 0.043 0.000 1.508 26 L HN 0.332 nan 8.230 nan 0.000 0.407 27 K N 0.889 121.314 120.400 0.042 0.000 2.227 27 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 27 K C 0.845 177.453 176.600 0.013 0.000 1.045 27 K CA 2.516 58.821 56.287 0.031 0.000 0.931 27 K CB 0.032 32.551 32.500 0.030 0.000 0.721 27 K HN 0.880 nan 8.250 nan 0.000 0.469 28 G N -1.814 106.989 108.800 0.005 0.000 4.260 28 G HA2 0.244 4.204 3.960 -0.000 0.000 0.204 28 G HA3 0.244 4.204 3.960 -0.000 0.000 0.204 28 G C -0.389 174.494 174.900 -0.029 0.000 0.952 28 G CA 0.065 45.157 45.100 -0.013 0.000 0.815 28 G HN 0.405 nan 8.290 nan 0.000 0.465 29 A N 1.219 124.030 122.820 -0.016 0.000 2.531 29 A HA 0.560 4.880 4.320 -0.000 0.000 0.236 29 A C -0.227 177.294 177.584 -0.105 0.000 1.062 29 A CA -0.097 51.926 52.037 -0.023 0.000 0.760 29 A CB 0.632 19.646 19.000 0.023 0.000 0.995 29 A HN 0.112 nan 8.150 nan 0.000 0.501 30 P HA 0.157 nan 4.420 nan 0.000 0.220 30 P C -0.273 176.473 177.300 -0.924 0.000 1.154 30 P CA 0.951 63.701 63.100 -0.582 0.000 0.830 30 P CB 0.109 31.430 31.700 -0.632 0.000 0.803 31 F N -2.148 117.826 119.950 0.040 0.000 2.754 31 F HA 0.713 5.240 4.527 -0.000 0.000 0.320 31 F C 0.047 175.875 175.800 0.048 0.000 1.156 31 F CA -1.252 56.779 58.000 0.050 0.000 0.950 31 F CB 0.955 39.980 39.000 0.042 0.000 1.388 31 F HN -0.476 nan 8.300 nan 0.000 0.485 32 R N 0.313 120.973 120.500 0.268 0.000 2.668 32 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 32 R C -1.525 174.861 176.300 0.143 0.000 1.019 32 R CA -0.790 55.404 56.100 0.157 0.000 0.894 32 R CB 2.073 32.415 30.300 0.070 0.000 1.228 32 R HN 0.726 nan 8.270 nan 0.000 0.460 33 R N 1.798 122.375 120.500 0.128 0.000 2.216 33 R HA 0.501 4.841 4.340 -0.000 0.000 0.332 33 R C -0.541 175.785 176.300 0.042 0.000 1.056 33 R CA 0.052 56.223 56.100 0.118 0.000 0.901 33 R CB 0.765 31.118 30.300 0.088 0.000 1.039 33 R HN 0.795 nan 8.270 nan 0.000 0.456 34 G N 1.690 110.510 108.800 0.033 0.000 2.735 34 G HA2 0.567 4.527 3.960 -0.000 0.000 0.301 34 G HA3 0.567 4.527 3.960 -0.000 0.000 0.301 34 G C -1.458 173.436 174.900 -0.009 0.000 1.279 34 G CA -0.470 44.629 45.100 -0.003 0.000 1.019 34 G HN 0.451 nan 8.290 nan 0.000 0.497 35 V N -0.620 119.285 119.914 -0.015 0.000 2.709 35 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 35 V C -0.101 175.980 176.094 -0.023 0.000 1.062 35 V CA -0.754 61.540 62.300 -0.011 0.000 0.901 35 V CB 1.658 33.482 31.823 0.001 0.000 1.003 35 V HN 1.014 nan 8.190 nan 0.000 0.425 36 C N 3.502 122.786 119.300 -0.027 0.000 2.676 36 C HA 0.445 4.905 4.460 -0.000 0.000 0.416 36 C C 1.778 176.706 174.990 -0.104 0.000 1.299 36 C CA 0.532 59.517 59.018 -0.056 0.000 2.048 36 C CB 0.283 27.994 27.740 -0.048 0.000 2.713 36 C HN 1.093 nan 8.230 nan 0.000 0.624 37 T N -0.553 113.940 114.554 -0.101 0.000 3.330 37 T HA 0.209 4.559 4.350 -0.000 0.000 0.240 37 T C 0.232 174.865 174.700 -0.112 0.000 0.988 37 T CA 0.241 62.264 62.100 -0.128 0.000 1.253 37 T CB -0.357 68.464 68.868 -0.079 0.000 1.163 37 T HN 0.409 nan 8.240 nan 0.000 0.382 38 V N 1.362 121.235 119.914 -0.069 0.000 2.975 38 V HA 0.820 4.940 4.120 -0.000 0.000 0.318 38 V C -0.745 175.322 176.094 -0.045 0.000 1.077 38 V CA -0.820 61.450 62.300 -0.050 0.000 1.000 38 V CB 1.933 33.738 31.823 -0.030 0.000 1.066 38 V HN 0.436 nan 8.190 nan 0.000 0.452 39 V N 3.508 123.404 119.914 -0.030 0.000 2.697 39 V HA 0.773 4.893 4.120 -0.000 0.000 0.300 39 V C -0.534 175.557 176.094 -0.004 0.000 1.115 39 V CA -0.471 61.808 62.300 -0.035 0.000 0.912 39 V CB 1.816 33.632 31.823 -0.012 0.000 1.024 39 V HN 1.008 nan 8.190 nan 0.000 0.431 40 R N 2.849 123.341 120.500 -0.013 0.000 2.824 40 R HA 0.240 4.580 4.340 -0.000 0.000 0.267 40 R C -1.041 175.275 176.300 0.025 0.000 1.035 40 R CA -0.059 56.053 56.100 0.020 0.000 0.887 40 R CB 1.632 31.944 30.300 0.020 0.000 1.262 40 R HN 0.737 nan 8.270 nan 0.000 0.487 41 T N 0.765 115.347 114.554 0.047 0.000 2.888 41 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 41 T C -0.429 174.302 174.700 0.052 0.000 1.001 41 T CA 0.061 62.195 62.100 0.056 0.000 1.147 41 T CB 0.191 69.094 68.868 0.059 0.000 0.931 41 T HN 0.499 nan 8.240 nan 0.000 0.541 42 V N 5.795 125.748 119.914 0.065 0.000 2.623 42 V HA 0.643 4.763 4.120 -0.000 0.000 0.304 42 V C 0.334 176.465 176.094 0.061 0.000 1.054 42 V CA -0.117 62.217 62.300 0.057 0.000 0.882 42 V CB 1.736 33.593 31.823 0.056 0.000 1.002 42 V HN 1.294 nan 8.190 nan 0.000 0.424 43 T N 6.241 120.822 114.554 0.045 0.000 2.946 43 T HA 0.334 4.684 4.350 -0.000 0.000 0.312 43 T C -2.032 172.689 174.700 0.035 0.000 1.066 43 T CA -0.212 61.912 62.100 0.040 0.000 1.138 43 T CB 0.754 69.639 68.868 0.029 0.000 1.014 43 T HN 0.685 nan 8.240 nan 0.000 0.544 44 P HA 0.347 nan 4.420 nan 0.000 0.286 44 P C 0.531 177.836 177.300 0.008 0.000 1.293 44 P CA -0.750 62.360 63.100 0.017 0.000 0.770 44 P CB 0.620 32.330 31.700 0.016 0.000 1.206 45 K N 0.135 120.534 120.400 -0.002 0.000 2.851 45 K HA 0.078 4.398 4.320 -0.000 0.000 0.321 45 K C 1.673 178.271 176.600 -0.002 0.000 0.977 45 K CA -0.401 55.884 56.287 -0.005 0.000 1.366 45 K CB -0.386 32.106 32.500 -0.013 0.000 1.524 45 K HN 0.299 nan 8.250 nan 0.000 0.683 46 K N 1.044 121.441 120.400 -0.005 0.000 1.987 46 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 46 K C -0.830 175.769 176.600 -0.002 0.000 1.051 46 K CA 2.120 58.405 56.287 -0.003 0.000 0.942 46 K CB -1.051 31.445 32.500 -0.006 0.000 0.722 46 K HN 0.284 nan 8.250 nan 0.000 0.444 47 P HA 0.175 nan 4.420 nan 0.000 0.259 47 P C -0.616 176.685 177.300 0.002 0.000 1.233 47 P CA 0.169 63.269 63.100 -0.001 0.000 0.827 47 P CB 0.311 32.009 31.700 -0.003 0.000 1.154 48 N N -0.050 118.651 118.700 0.002 0.000 2.604 48 N HA 0.546 5.285 4.740 -0.000 0.000 0.297 48 N C -0.799 174.717 175.510 0.011 0.000 1.266 48 N CA -0.601 52.453 53.050 0.006 0.000 0.961 48 N CB 0.994 39.483 38.487 0.004 0.000 1.166 48 N HN -0.122 nan 8.380 nan 0.000 0.601 49 S N -1.753 113.957 115.700 0.017 0.000 2.605 49 S HA 0.576 5.046 4.470 -0.000 0.000 0.324 49 S C -1.159 173.459 174.600 0.030 0.000 0.978 49 S CA -0.744 57.469 58.200 0.022 0.000 0.864 49 S CB 0.621 63.832 63.200 0.018 0.000 1.095 49 S HN 0.841 nan 8.310 nan 0.000 0.460 50 A N 2.326 125.170 122.820 0.039 0.000 2.331 50 A HA 0.493 4.813 4.320 -0.000 0.000 0.222 50 A C -0.015 177.609 177.584 0.066 0.000 2.613 50 A CA -0.362 51.705 52.037 0.050 0.000 1.791 50 A CB -0.987 18.045 19.000 0.053 0.000 0.519 50 A HN 1.755 nan 8.150 nan 0.000 0.763 51 L N 0.198 121.458 121.223 0.061 0.000 3.889 51 L HA -0.204 4.136 4.340 -0.000 0.000 0.559 51 L C 0.585 177.513 176.870 0.097 0.000 1.138 51 L CA 0.974 55.856 54.840 0.069 0.000 0.801 51 L CB -1.811 40.281 42.059 0.056 0.000 1.241 51 L HN 0.627 nan 8.230 nan 0.000 0.787 52 R N 0.966 121.544 120.500 0.129 0.000 2.615 52 R HA 0.503 4.842 4.340 -0.000 0.000 0.270 52 R C 0.413 176.804 176.300 0.152 0.000 1.081 52 R CA -0.466 55.764 56.100 0.216 0.000 1.154 52 R CB 0.405 30.913 30.300 0.346 0.000 1.063 52 R HN 0.076 nan 8.270 nan 0.000 0.519 53 K N 0.822 121.265 120.400 0.072 0.000 2.253 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.277 53 K C -0.878 175.594 176.600 -0.213 0.000 1.053 53 K CA -0.273 55.947 56.287 -0.111 0.000 0.892 53 K CB 1.167 33.559 32.500 -0.179 0.000 1.102 53 K HN 0.289 nan 8.250 nan 0.000 0.469 54 V N 0.155 120.007 119.914 -0.103 0.000 3.167 54 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 54 V C -1.059 174.981 176.094 -0.091 0.000 1.207 54 V CA -1.374 60.891 62.300 -0.058 0.000 1.059 54 V CB 2.168 34.024 31.823 0.056 0.000 1.079 54 V HN 0.682 nan 8.190 nan 0.000 0.446 55 A N 0.843 123.628 122.820 -0.057 0.000 2.513 55 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 55 A C -0.860 176.706 177.584 -0.031 0.000 1.052 55 A CA -0.773 51.229 52.037 -0.058 0.000 0.714 55 A CB 1.278 20.222 19.000 -0.093 0.000 1.279 55 A HN 0.734 nan 8.150 nan 0.000 0.397 56 K N 0.441 120.825 120.400 -0.027 0.000 2.319 56 K HA 0.475 4.795 4.320 -0.000 0.000 0.265 56 K C -0.739 175.838 176.600 -0.038 0.000 1.000 56 K CA -0.075 56.197 56.287 -0.025 0.000 0.943 56 K CB 0.978 33.467 32.500 -0.019 0.000 0.950 56 K HN 0.412 nan 8.250 nan 0.000 0.485 57 V N 2.926 122.815 119.914 -0.041 0.000 2.595 57 V HA 0.158 4.278 4.120 -0.000 0.000 0.269 57 V C -0.246 175.825 176.094 -0.038 0.000 0.982 57 V CA -0.834 61.438 62.300 -0.046 0.000 0.873 57 V CB 0.972 32.759 31.823 -0.060 0.000 1.051 57 V HN 0.713 nan 8.190 nan 0.000 0.466 58 R N 3.614 124.099 120.500 -0.024 0.000 2.504 58 R HA 0.150 4.490 4.340 -0.000 0.000 0.291 58 R C -0.588 175.709 176.300 -0.004 0.000 0.974 58 R CA 0.118 56.214 56.100 -0.008 0.000 1.077 58 R CB 0.318 30.614 30.300 -0.006 0.000 0.926 58 R HN 0.474 nan 8.270 nan 0.000 0.407 59 L N 3.785 125.018 121.223 0.016 0.000 2.360 59 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 59 L C 1.779 178.667 176.870 0.030 0.000 1.057 59 L CA 0.224 55.076 54.840 0.021 0.000 0.803 59 L CB 1.584 43.676 42.059 0.055 0.000 1.207 59 L HN 0.977 nan 8.230 nan 0.000 0.445 60 T N -1.712 112.857 114.554 0.026 0.000 2.684 60 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 60 T C 1.338 176.066 174.700 0.046 0.000 1.036 60 T CA 1.528 63.645 62.100 0.028 0.000 1.148 60 T CB -0.480 68.406 68.868 0.030 0.000 0.863 60 T HN 0.620 nan 8.240 nan 0.000 0.436 61 S N 1.222 116.969 115.700 0.079 0.000 2.894 61 S HA 0.367 4.837 4.470 -0.000 0.000 0.231 61 S C 1.974 176.643 174.600 0.115 0.000 0.971 61 S CA 0.210 58.488 58.200 0.129 0.000 1.005 61 S CB -1.280 62.054 63.200 0.223 0.000 0.799 61 S HN 1.106 nan 8.310 nan 0.000 0.527 62 G N 0.249 109.081 108.800 0.054 0.000 2.343 62 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.264 62 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.264 62 G C 0.401 175.301 174.900 0.001 0.000 0.989 62 G CA 0.862 45.963 45.100 0.003 0.000 0.627 62 G HN 0.587 nan 8.290 nan 0.000 0.549 63 Y N 0.202 120.484 120.300 -0.030 0.000 2.644 63 Y HA 0.375 4.925 4.550 -0.000 0.000 0.489 63 Y C 1.328 177.200 175.900 -0.047 0.000 1.284 63 Y CA 1.516 59.593 58.100 -0.039 0.000 2.113 63 Y CB 0.229 38.655 38.460 -0.058 0.000 1.738 63 Y HN 0.253 nan 8.280 nan 0.000 0.727 64 E N -0.354 119.975 120.200 0.215 0.000 3.786 64 E HA 0.348 4.698 4.350 -0.000 0.000 0.367 64 E C -2.142 174.480 176.600 0.037 0.000 1.072 64 E CA -0.045 56.396 56.400 0.068 0.000 0.852 64 E CB 0.453 30.180 29.700 0.046 0.000 1.231 64 E HN 0.371 nan 8.360 nan 0.000 0.510 65 V N -0.320 119.569 119.914 -0.041 0.000 3.216 65 V HA 0.741 4.860 4.120 -0.000 0.000 0.302 65 V C 0.166 176.236 176.094 -0.039 0.000 1.286 65 V CA -0.724 61.543 62.300 -0.056 0.000 1.048 65 V CB 1.452 33.159 31.823 -0.194 0.000 1.081 65 V HN 0.685 nan 8.190 nan 0.000 0.442 66 T N -0.502 114.062 114.554 0.017 0.000 2.889 66 T HA 0.842 5.192 4.350 -0.000 0.000 0.291 66 T C -0.094 174.656 174.700 0.083 0.000 0.995 66 T CA 0.189 62.313 62.100 0.039 0.000 1.092 66 T CB 1.323 70.225 68.868 0.058 0.000 0.954 66 T HN 2.035 nan 8.240 nan 0.000 0.506 67 A N 2.506 125.371 122.820 0.074 0.000 2.422 67 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 67 A C -1.120 176.548 177.584 0.141 0.000 1.041 67 A CA -0.983 51.132 52.037 0.130 0.000 0.708 67 A CB 1.069 20.128 19.000 0.098 0.000 1.257 67 A HN 0.901 nan 8.150 nan 0.000 0.414 68 Y N 2.904 123.251 120.300 0.077 0.000 2.336 68 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 68 Y C 0.070 176.049 175.900 0.131 0.000 1.211 68 Y CA -0.552 57.615 58.100 0.112 0.000 1.346 68 Y CB 0.653 39.215 38.460 0.169 0.000 1.271 68 Y HN 0.558 nan 8.280 nan 0.000 0.538 69 I N 6.572 126.676 120.570 -0.777 0.000 2.355 69 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 69 I C -2.692 172.964 176.117 -0.768 0.000 0.999 69 I CA -2.286 58.659 61.300 -0.591 0.000 1.163 69 I CB 1.142 38.869 38.000 -0.455 0.000 1.316 69 I HN 0.412 nan 8.210 nan 0.000 0.454 70 P HA 0.358 nan 4.420 nan 0.000 0.274 70 P C 0.296 177.622 177.300 0.043 0.000 1.246 70 P CA 0.476 63.520 63.100 -0.094 0.000 0.795 70 P CB 0.810 32.316 31.700 -0.322 0.000 1.006 71 G N 0.363 109.342 108.800 0.299 0.000 2.787 71 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.685 71 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.685 71 G C -0.894 174.104 174.900 0.163 0.000 1.437 71 G CA -0.784 44.527 45.100 0.352 0.000 0.872 71 G HN 0.553 nan 8.290 nan 0.000 0.566 72 E N 0.924 121.190 120.200 0.110 0.000 2.159 72 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 72 E C 0.944 177.579 176.600 0.058 0.000 1.138 72 E CA 0.773 57.213 56.400 0.067 0.000 0.915 72 E CB 0.369 30.088 29.700 0.032 0.000 1.028 72 E HN 2.025 nan 8.360 nan 0.000 0.423 73 G N 3.379 112.215 108.800 0.061 0.000 2.728 73 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 73 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 73 G C -0.667 174.265 174.900 0.053 0.000 1.337 73 G CA -0.334 44.775 45.100 0.016 0.000 0.861 73 G HN 0.783 nan 8.290 nan 0.000 0.597 74 H N -0.165 118.899 119.070 -0.011 0.000 3.008 74 H HA 0.571 5.127 4.556 -0.000 0.000 0.354 74 H C 0.445 175.769 175.328 -0.008 0.000 1.252 74 H CA -0.490 55.549 56.048 -0.015 0.000 1.117 74 H CB 1.344 31.084 29.762 -0.037 0.000 1.857 74 H HN 0.651 nan 8.280 nan 0.000 0.547 75 N N 1.545 120.312 118.700 0.111 0.000 2.238 75 N HA 0.024 4.764 4.740 -0.000 0.000 0.222 75 N C -0.551 175.054 175.510 0.159 0.000 1.133 75 N CA -0.394 52.694 53.050 0.063 0.000 0.854 75 N CB 0.553 39.065 38.487 0.043 0.000 1.041 75 N HN 0.251 nan 8.380 nan 0.000 0.510 76 L N 1.807 123.264 121.223 0.389 0.000 2.385 76 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 76 L C 0.538 177.516 176.870 0.180 0.000 1.106 76 L CA 0.529 55.504 54.840 0.224 0.000 0.856 76 L CB -0.094 41.994 42.059 0.048 0.000 1.186 76 L HN 0.251 nan 8.230 nan 0.000 0.453 77 Q N 1.415 121.276 119.800 0.102 0.000 2.240 77 Q HA 0.174 4.514 4.340 -0.000 0.000 0.260 77 Q C 0.517 176.539 176.000 0.037 0.000 1.018 77 Q CA -0.738 55.111 55.803 0.076 0.000 0.898 77 Q CB 1.602 30.386 28.738 0.075 0.000 1.301 77 Q HN 0.433 nan 8.270 nan 0.000 0.469 78 E N 0.827 121.030 120.200 0.005 0.000 2.565 78 E HA -0.182 4.168 4.350 -0.000 0.000 0.212 78 E C -0.430 175.986 176.600 -0.306 0.000 1.341 78 E CA 0.972 57.299 56.400 -0.122 0.000 1.236 78 E CB -0.067 29.564 29.700 -0.114 0.000 1.246 78 E HN 0.515 nan 8.360 nan 0.000 0.446 79 H N -1.933 117.141 119.070 0.007 0.000 3.774 79 H HA 0.049 4.605 4.556 -0.000 0.000 0.262 79 H C -0.168 175.158 175.328 -0.004 0.000 1.114 79 H CA -0.137 55.910 56.048 -0.001 0.000 1.194 79 H CB 0.207 29.967 29.762 -0.003 0.000 1.536 79 H HN -0.040 nan 8.280 nan 0.000 0.860 80 S N 2.537 118.294 115.700 0.094 0.000 2.673 80 S HA 0.061 4.531 4.470 -0.000 0.000 0.308 80 S C 0.973 175.599 174.600 0.045 0.000 1.246 80 S CA -0.035 58.206 58.200 0.068 0.000 1.077 80 S CB 0.714 63.950 63.200 0.060 0.000 0.814 80 S HN 0.078 nan 8.310 nan 0.000 0.503 81 V N 4.263 124.192 119.914 0.027 0.000 2.999 81 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 81 V C 0.682 176.810 176.094 0.057 0.000 1.084 81 V CA -0.221 62.068 62.300 -0.019 0.000 1.155 81 V CB 0.480 32.221 31.823 -0.137 0.000 0.975 81 V HN 0.656 nan 8.190 nan 0.000 0.490 82 V N 3.410 123.376 119.914 0.087 0.000 3.226 82 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 82 V C -1.332 174.911 176.094 0.248 0.000 1.336 82 V CA -0.711 61.684 62.300 0.159 0.000 1.066 82 V CB 2.520 34.381 31.823 0.064 0.000 1.087 82 V HN 0.696 nan 8.190 nan 0.000 0.451 83 L N 2.980 124.298 121.223 0.158 0.000 2.439 83 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 83 L C -1.284 175.635 176.870 0.081 0.000 0.972 83 L CA -0.248 54.661 54.840 0.114 0.000 0.836 83 L CB 1.576 43.611 42.059 -0.041 0.000 1.255 83 L HN 0.659 nan 8.230 nan 0.000 0.404 84 I N 3.789 124.436 120.570 0.129 0.000 2.359 84 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 84 I C 1.107 177.414 176.117 0.317 0.000 0.987 84 I CA -0.215 61.190 61.300 0.174 0.000 1.225 84 I CB 1.293 39.353 38.000 0.101 0.000 1.366 84 I HN 0.622 nan 8.210 nan 0.000 0.466 85 R N 4.581 125.286 120.500 0.342 0.000 2.225 85 R HA 0.310 4.650 4.340 -0.000 0.000 0.194 85 R C 0.585 177.050 176.300 0.276 0.000 0.957 85 R CA 0.628 57.005 56.100 0.461 0.000 1.042 85 R CB 0.324 30.835 30.300 0.353 0.000 1.004 85 R HN 1.029 nan 8.270 nan 0.000 0.509 86 G N -0.067 108.897 108.800 0.273 0.000 3.341 86 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.374 86 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.374 86 G C -0.289 174.600 174.900 -0.018 0.000 0.885 86 G CA -0.040 45.135 45.100 0.125 0.000 0.740 86 G HN 0.638 nan 8.290 nan 0.000 0.390 87 G N 2.510 111.239 108.800 -0.119 0.000 2.715 87 G HA2 0.778 4.738 3.960 -0.000 0.000 0.297 87 G HA3 0.778 4.738 3.960 -0.000 0.000 0.297 87 G C 0.062 174.762 174.900 -0.333 0.000 1.386 87 G CA 0.120 45.138 45.100 -0.137 0.000 1.157 87 G HN 1.316 nan 8.290 nan 0.000 0.585 88 R N 0.042 120.380 120.500 -0.271 0.000 2.980 88 R HA 0.469 4.809 4.340 -0.000 0.000 0.285 88 R C -1.149 174.982 176.300 -0.281 0.000 1.072 88 R CA -0.078 55.859 56.100 -0.272 0.000 1.203 88 R CB 0.553 30.738 30.300 -0.190 0.000 1.163 88 R HN 0.400 nan 8.270 nan 0.000 0.545 89 V N 2.174 121.949 119.914 -0.231 0.000 2.568 89 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 89 V C 0.502 176.507 176.094 -0.148 0.000 1.002 89 V CA -0.849 61.321 62.300 -0.217 0.000 0.879 89 V CB 1.415 33.045 31.823 -0.322 0.000 1.040 89 V HN 0.791 nan 8.190 nan 0.000 0.457 90 K N 1.170 121.505 120.400 -0.108 0.000 2.144 90 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 90 K C 1.667 178.222 176.600 -0.075 0.000 1.047 90 K CA 1.859 58.099 56.287 -0.078 0.000 0.927 90 K CB -0.020 32.446 32.500 -0.057 0.000 0.716 90 K HN 0.704 nan 8.250 nan 0.000 0.454 91 D N 0.398 120.741 120.400 -0.094 0.000 2.106 91 D HA -0.100 4.540 4.640 -0.000 0.000 0.191 91 D C 0.501 176.763 176.300 -0.062 0.000 0.997 91 D CA 0.945 54.896 54.000 -0.081 0.000 0.834 91 D CB 0.144 40.874 40.800 -0.117 0.000 0.956 91 D HN 0.096 nan 8.370 nan 0.000 0.448 92 L N 0.497 121.674 121.223 -0.078 0.000 2.334 92 L HA 0.402 4.742 4.340 -0.000 0.000 0.276 92 L C -2.225 174.623 176.870 -0.037 0.000 1.014 92 L CA -2.086 52.730 54.840 -0.041 0.000 0.815 92 L CB 1.892 43.936 42.059 -0.024 0.000 1.268 92 L HN -0.207 nan 8.230 nan 0.000 0.428 93 P HA 0.132 nan 4.420 nan 0.000 0.271 93 P C 0.893 178.189 177.300 -0.006 0.000 1.233 93 P CA 0.271 63.364 63.100 -0.013 0.000 0.789 93 P CB 0.748 32.447 31.700 -0.002 0.000 0.951 94 G N -0.056 108.742 108.800 -0.004 0.000 2.413 94 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.259 94 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.259 94 G C 0.135 175.052 174.900 0.028 0.000 1.003 94 G CA 0.666 45.776 45.100 0.016 0.000 0.629 94 G HN 0.578 nan 8.290 nan 0.000 0.548 95 V N -0.027 119.891 119.914 0.007 0.000 2.387 95 V HA 0.492 4.612 4.120 -0.000 0.000 0.260 95 V C 1.300 177.353 176.094 -0.068 0.000 1.054 95 V CA 0.197 62.508 62.300 0.018 0.000 0.967 95 V CB 0.968 32.799 31.823 0.013 0.000 1.036 95 V HN 0.346 nan 8.190 nan 0.000 0.481 96 R N 2.506 122.972 120.500 -0.056 0.000 2.432 96 R HA 0.318 4.658 4.340 -0.000 0.000 0.260 96 R C -0.901 175.020 176.300 -0.631 0.000 0.935 96 R CA 0.070 55.944 56.100 -0.375 0.000 1.080 96 R CB 0.549 30.538 30.300 -0.518 0.000 1.155 96 R HN 0.704 nan 8.270 nan 0.000 0.531 97 Y N -1.227 118.999 120.300 -0.123 0.000 2.524 97 Y HA 0.372 4.922 4.550 -0.000 0.000 0.347 97 Y C -0.219 175.649 175.900 -0.053 0.000 1.005 97 Y CA -0.969 57.085 58.100 -0.076 0.000 1.025 97 Y CB 1.490 39.933 38.460 -0.029 0.000 1.275 97 Y HN -0.083 nan 8.280 nan 0.000 0.460 98 H N 1.813 121.000 119.070 0.196 0.000 2.573 98 H HA 0.573 5.129 4.556 -0.000 0.000 0.351 98 H C -1.013 174.385 175.328 0.117 0.000 1.163 98 H CA -1.042 55.096 56.048 0.150 0.000 1.205 98 H CB 2.209 32.033 29.762 0.103 0.000 1.605 98 H HN 0.591 nan 8.280 nan 0.000 0.525 99 I N 3.401 124.097 120.570 0.210 0.000 2.339 99 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 99 I C -0.688 175.429 176.117 0.001 0.000 0.994 99 I CA -0.793 60.556 61.300 0.081 0.000 1.191 99 I CB 0.729 38.743 38.000 0.023 0.000 1.343 99 I HN 0.315 nan 8.210 nan 0.000 0.458 100 V N 8.730 128.635 119.914 -0.015 0.000 2.400 100 V HA 0.105 4.225 4.120 -0.000 0.000 0.263 100 V C 0.689 176.722 176.094 -0.101 0.000 1.026 100 V CA -0.287 61.959 62.300 -0.090 0.000 1.077 100 V CB -0.495 31.229 31.823 -0.166 0.000 1.054 100 V HN 0.652 nan 8.190 nan 0.000 0.477 101 R N 4.035 124.470 120.500 -0.109 0.000 2.623 101 R HA 0.344 4.684 4.340 -0.000 0.000 0.271 101 R C 1.340 177.596 176.300 -0.073 0.000 1.043 101 R CA 0.670 56.727 56.100 -0.071 0.000 1.083 101 R CB 0.113 30.382 30.300 -0.051 0.000 0.974 101 R HN 0.997 nan 8.270 nan 0.000 0.436 102 G N 0.359 109.125 108.800 -0.056 0.000 2.253 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 102 G C -0.279 174.551 174.900 -0.117 0.000 0.997 102 G CA -0.072 44.986 45.100 -0.069 0.000 0.640 102 G HN 0.442 nan 8.290 nan 0.000 0.496 103 V N 0.161 119.975 119.914 -0.167 0.000 2.735 103 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 103 V C 0.820 176.804 176.094 -0.185 0.000 1.061 103 V CA -0.370 61.751 62.300 -0.298 0.000 0.913 103 V CB 1.053 32.541 31.823 -0.557 0.000 1.005 103 V HN 0.652 nan 8.190 nan 0.000 0.428 104 Y N 0.877 121.157 120.300 -0.034 0.000 2.877 104 Y HA -0.349 4.201 4.550 -0.000 0.000 0.467 104 Y C 1.155 177.049 175.900 -0.010 0.000 1.186 104 Y CA 1.054 59.142 58.100 -0.021 0.000 2.562 104 Y CB -0.925 37.522 38.460 -0.021 0.000 1.217 104 Y HN 0.637 nan 8.280 nan 0.000 0.628 105 D N 1.218 121.738 120.400 0.199 0.000 2.358 105 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 105 D C 0.029 176.377 176.300 0.080 0.000 1.123 105 D CA 0.834 54.897 54.000 0.105 0.000 0.833 105 D CB 0.156 41.006 40.800 0.084 0.000 0.946 105 D HN 0.491 nan 8.370 nan 0.000 0.505 106 A N 1.041 123.904 122.820 0.071 0.000 2.922 106 A HA 0.581 4.900 4.320 -0.000 0.000 0.298 106 A C 0.640 178.233 177.584 0.015 0.000 1.588 106 A CA -0.490 51.564 52.037 0.029 0.000 1.288 106 A CB -0.313 18.684 19.000 -0.005 0.000 1.130 106 A HN 0.138 nan 8.150 nan 0.000 0.557 107 A N 2.079 124.918 122.820 0.030 0.000 2.401 107 A HA 0.590 4.910 4.320 -0.000 0.000 0.259 107 A C 1.122 178.722 177.584 0.027 0.000 1.103 107 A CA 0.248 52.299 52.037 0.024 0.000 0.789 107 A CB 0.032 19.049 19.000 0.028 0.000 1.035 107 A HN 1.257 nan 8.150 nan 0.000 0.491 108 G N 0.206 109.021 108.800 0.024 0.000 2.527 108 G HA2 0.408 4.368 3.960 -0.000 0.000 0.279 108 G HA3 0.408 4.368 3.960 -0.000 0.000 0.279 108 G C 0.106 175.043 174.900 0.062 0.000 1.374 108 G CA 0.214 45.342 45.100 0.046 0.000 1.053 108 G HN 1.095 nan 8.290 nan 0.000 0.539 109 V N -0.870 119.094 119.914 0.085 0.000 2.713 109 V HA 0.494 4.614 4.120 -0.000 0.000 0.307 109 V C 0.232 176.340 176.094 0.024 0.000 1.052 109 V CA -0.940 61.397 62.300 0.062 0.000 0.967 109 V CB 1.576 33.447 31.823 0.080 0.000 1.019 109 V HN 0.682 nan 8.190 nan 0.000 0.459 110 K N 1.118 121.524 120.400 0.010 0.000 2.182 110 K HA 0.391 4.711 4.320 -0.000 0.000 0.262 110 K C -0.358 176.234 176.600 -0.013 0.000 0.957 110 K CA -0.290 55.996 56.287 -0.002 0.000 0.842 110 K CB 0.819 33.317 32.500 -0.002 0.000 1.099 110 K HN 0.843 nan 8.250 nan 0.000 0.438 111 D N 0.706 121.096 120.400 -0.017 0.000 2.876 111 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 111 D C -0.391 175.887 176.300 -0.037 0.000 1.014 111 D CA 0.941 54.927 54.000 -0.023 0.000 1.012 111 D CB -0.409 40.378 40.800 -0.021 0.000 1.080 111 D HN 0.649 nan 8.370 nan 0.000 0.438 112 R N 1.277 121.748 120.500 -0.048 0.000 2.347 112 R HA 0.145 4.485 4.340 -0.000 0.000 0.304 112 R C 1.369 177.629 176.300 -0.066 0.000 1.072 112 R CA 0.042 56.094 56.100 -0.080 0.000 0.980 112 R CB 0.548 30.767 30.300 -0.136 0.000 0.986 112 R HN -0.105 nan 8.270 nan 0.000 0.448 113 K N 3.148 123.507 120.400 -0.067 0.000 2.287 113 K HA 0.108 4.428 4.320 -0.000 0.000 0.199 113 K C 0.110 176.678 176.600 -0.053 0.000 1.061 113 K CA 0.540 56.798 56.287 -0.048 0.000 0.976 113 K CB 0.412 32.889 32.500 -0.038 0.000 0.898 113 K HN 0.439 nan 8.250 nan 0.000 0.492 114 K N 1.995 122.349 120.400 -0.077 0.000 2.172 114 K HA 0.181 4.501 4.320 -0.000 0.000 0.276 114 K C -0.376 176.172 176.600 -0.088 0.000 1.013 114 K CA -0.097 56.148 56.287 -0.071 0.000 0.913 114 K CB 1.248 33.707 32.500 -0.068 0.000 1.055 114 K HN 0.012 nan 8.250 nan 0.000 0.461 115 S N 1.714 117.392 115.700 -0.036 0.000 3.484 115 S HA -0.174 4.296 4.470 -0.000 0.000 0.384 115 S C 0.962 175.574 174.600 0.020 0.000 0.932 115 S CA 0.604 58.806 58.200 0.004 0.000 1.293 115 S CB -1.017 62.191 63.200 0.013 0.000 0.919 115 S HN 0.691 nan 8.310 nan 0.000 0.540 116 R N 1.657 122.168 120.500 0.017 0.000 2.089 116 R HA -0.087 4.253 4.340 -0.000 0.000 0.222 116 R C 2.517 178.884 176.300 0.111 0.000 1.151 116 R CA 1.379 57.504 56.100 0.042 0.000 0.908 116 R CB -0.831 29.479 30.300 0.018 0.000 0.813 116 R HN 0.512 nan 8.270 nan 0.000 0.440 117 S N 0.855 116.597 115.700 0.070 0.000 2.545 117 S HA -0.319 4.151 4.470 -0.000 0.000 0.311 117 S C 1.596 176.247 174.600 0.084 0.000 1.239 117 S CA 2.313 60.549 58.200 0.060 0.000 1.200 117 S CB -0.341 62.884 63.200 0.043 0.000 1.217 117 S HN 0.331 nan 8.310 nan 0.000 0.441 118 K N -0.964 119.524 120.400 0.148 0.000 2.589 118 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 118 K C 0.148 176.765 176.600 0.028 0.000 1.040 118 K CA 1.045 57.409 56.287 0.128 0.000 0.950 118 K CB -0.122 32.512 32.500 0.224 0.000 0.781 118 K HN 0.640 nan 8.250 nan 0.000 0.486 119 Y N -1.297 118.988 120.300 -0.026 0.000 2.809 119 Y HA 0.189 4.739 4.550 -0.000 0.000 0.251 119 Y C 1.074 176.956 175.900 -0.029 0.000 1.136 119 Y CA -0.199 57.885 58.100 -0.027 0.000 1.185 119 Y CB 0.921 39.370 38.460 -0.019 0.000 1.260 119 Y HN 0.119 nan 8.280 nan 0.000 0.576 120 G N 0.377 109.222 108.800 0.075 0.000 2.205 120 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.269 120 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.269 120 G C 0.422 175.337 174.900 0.026 0.000 0.977 120 G CA 0.955 46.067 45.100 0.020 0.000 0.652 120 G HN 0.293 nan 8.290 nan 0.000 0.539 121 T N 1.398 115.983 114.554 0.052 0.000 2.834 121 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 121 T C 0.738 175.447 174.700 0.014 0.000 0.966 121 T CA 0.197 62.315 62.100 0.029 0.000 1.141 121 T CB 1.310 70.195 68.868 0.027 0.000 0.905 121 T HN 0.388 nan 8.240 nan 0.000 0.535 122 K N 2.156 122.559 120.400 0.005 0.000 2.286 122 K HA 0.120 4.440 4.320 -0.000 0.000 0.256 122 K C 0.502 177.102 176.600 -0.000 0.000 0.999 122 K CA -0.122 56.165 56.287 0.001 0.000 0.908 122 K CB 0.397 32.896 32.500 -0.002 0.000 0.981 122 K HN 0.437 nan 8.250 nan 0.000 0.500 123 K N 3.245 123.644 120.400 -0.001 0.000 2.316 123 K HA 0.145 4.465 4.320 -0.000 0.000 0.289 123 K C -2.034 174.563 176.600 -0.004 0.000 1.070 123 K CA -1.527 54.758 56.287 -0.003 0.000 0.928 123 K CB 0.338 32.837 32.500 -0.003 0.000 1.039 123 K HN 0.328 nan 8.250 nan 0.000 0.480 124 P HA 0.073 nan 4.420 nan 0.000 0.280 124 P C -1.139 176.158 177.300 -0.006 0.000 1.278 124 P CA -0.369 62.728 63.100 -0.006 0.000 0.787 124 P CB 0.395 32.090 31.700 -0.009 0.000 1.163 125 K N -0.401 119.996 120.400 -0.005 0.000 2.395 125 K HA 0.295 4.615 4.320 -0.000 0.000 0.247 125 K C 0.406 177.002 176.600 -0.005 0.000 0.973 125 K CA -0.290 55.994 56.287 -0.005 0.000 0.828 125 K CB 1.311 33.809 32.500 -0.004 0.000 1.272 125 K HN 0.199 nan 8.250 nan 0.000 0.439 126 E N 1.237 121.434 120.200 -0.005 0.000 2.152 126 E HA 0.290 4.640 4.350 -0.000 0.000 0.195 126 E C 0.048 176.646 176.600 -0.004 0.000 0.934 126 E CA 0.796 57.193 56.400 -0.005 0.000 0.869 126 E CB -0.235 29.462 29.700 -0.005 0.000 0.842 126 E HN 0.747 nan 8.360 nan 0.000 0.472 127 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 -0.003 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