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 2wrn_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 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 T N 0.119 114.673 114.554 -0.000 0.000 2.785 6 T HA 0.033 4.384 4.350 0.000 0.000 0.341 6 T C 1.602 176.301 174.700 -0.000 0.000 1.093 6 T CA -0.170 61.930 62.100 -0.000 0.000 1.103 6 T CB 0.657 69.525 68.868 -0.000 0.000 1.011 6 T HN 0.234 nan 8.240 nan 0.000 0.549 7 I N 1.269 121.839 120.570 -0.000 0.000 2.127 7 I HA -0.165 4.005 4.170 0.000 0.000 0.241 7 I C 2.737 178.854 176.117 -0.000 0.000 1.075 7 I CA 1.398 62.698 61.300 -0.000 0.000 1.334 7 I CB -0.816 37.184 38.000 -0.000 0.000 1.040 7 I HN 0.710 nan 8.210 nan 0.000 0.405 8 N N 0.442 119.142 118.700 -0.000 0.000 2.417 8 N HA -0.222 4.518 4.740 0.000 0.000 0.187 8 N C 1.708 177.218 175.510 -0.000 0.000 1.027 8 N CA 1.234 54.284 53.050 -0.000 0.000 0.891 8 N CB 0.007 38.494 38.487 -0.000 0.000 0.956 8 N HN 0.564 nan 8.380 nan 0.000 0.442 9 Q N -0.550 119.250 119.800 -0.000 0.000 2.398 9 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 9 Q C 1.953 177.953 176.000 -0.000 0.000 0.932 9 Q CA 0.147 55.950 55.803 -0.000 0.000 0.916 9 Q CB 0.483 29.221 28.738 -0.000 0.000 1.024 9 Q HN 0.405 nan 8.270 nan 0.000 0.504 10 L N -0.463 120.760 121.223 -0.000 0.000 2.102 10 L HA -0.086 4.254 4.340 0.000 0.000 0.202 10 L C 2.253 179.123 176.870 -0.000 0.000 1.076 10 L CA 0.668 55.508 54.840 -0.000 0.000 0.761 10 L CB -0.429 41.630 42.059 -0.000 0.000 0.921 10 L HN 0.055 nan 8.230 nan 0.000 0.444 11 V N 0.282 120.196 119.914 -0.000 0.000 2.392 11 V HA -0.303 3.817 4.120 0.000 0.000 0.249 11 V C 2.634 178.728 176.094 0.000 0.000 1.059 11 V CA 1.761 64.061 62.300 -0.000 0.000 1.051 11 V CB -0.692 31.131 31.823 -0.000 0.000 0.658 11 V HN 0.422 nan 8.190 nan 0.000 0.455 12 R N -0.051 120.450 120.500 0.000 0.000 2.062 12 R HA -0.092 4.248 4.340 0.000 0.000 0.231 12 R C 2.221 178.521 176.300 0.000 0.000 1.136 12 R CA 1.516 57.617 56.100 0.000 0.000 0.948 12 R CB -0.181 30.119 30.300 0.000 0.000 0.845 12 R HN 0.422 nan 8.270 nan 0.000 0.430 13 K N -0.922 119.478 120.400 0.000 0.000 2.391 13 K HA 0.181 4.501 4.320 0.000 0.000 0.197 13 K C 0.383 176.983 176.600 0.000 0.000 1.087 13 K CA 0.331 56.618 56.287 0.000 0.000 1.012 13 K CB 1.433 33.933 32.500 0.000 0.000 0.925 13 K HN 0.301 nan 8.250 nan 0.000 0.547 14 G N 2.207 111.007 108.800 0.000 0.000 2.939 14 G HA2 -0.263 3.697 3.960 0.000 0.000 0.278 14 G HA3 -0.263 3.697 3.960 0.000 0.000 0.278 14 G C -0.824 174.077 174.900 0.000 0.000 1.487 14 G CA -0.606 44.494 45.100 0.000 0.000 0.935 14 G HN 0.085 nan 8.290 nan 0.000 0.553 15 R N 0.436 120.936 120.500 -0.000 0.000 2.441 15 R HA 0.403 4.743 4.340 0.000 0.000 0.284 15 R C 0.398 176.698 176.300 -0.000 0.000 1.070 15 R CA -0.623 55.477 56.100 -0.000 0.000 1.047 15 R CB 1.173 31.473 30.300 -0.000 0.000 1.016 15 R HN 0.701 nan 8.270 nan 0.000 0.477 16 E N 2.224 122.424 120.200 0.000 0.000 2.194 16 E HA 0.064 4.414 4.350 0.000 0.000 0.284 16 E C -0.303 176.297 176.600 0.000 0.000 1.035 16 E CA -0.297 56.103 56.400 0.000 0.000 0.836 16 E CB 0.644 30.344 29.700 0.000 0.000 1.070 16 E HN 0.085 nan 8.360 nan 0.000 0.401 17 K N 3.090 123.490 120.400 0.000 0.000 2.132 17 K HA 0.064 4.384 4.320 0.000 0.000 0.240 17 K C 1.033 177.633 176.600 -0.000 0.000 1.036 17 K CA 0.298 56.585 56.287 -0.000 0.000 0.888 17 K CB 0.830 33.330 32.500 -0.000 0.000 1.071 17 K HN 0.456 nan 8.250 nan 0.000 0.502 18 V N -0.092 119.822 119.914 -0.001 0.000 2.238 18 V HA 0.036 4.157 4.120 0.000 0.000 0.235 18 V C 0.631 176.725 176.094 0.000 0.000 1.037 18 V CA 1.186 63.485 62.300 -0.001 0.000 0.991 18 V CB -0.812 31.010 31.823 -0.002 0.000 0.638 18 V HN 1.069 nan 8.190 nan 0.000 0.457 19 R N 0.865 121.365 120.500 0.000 0.000 1.134 19 R HA -0.115 4.225 4.340 0.000 0.000 0.422 19 R C -1.055 175.246 176.300 0.001 0.000 1.353 19 R CA 0.871 56.971 56.100 0.001 0.000 1.224 19 R CB -0.428 29.874 30.300 0.003 0.000 3.509 19 R HN 1.029 nan 8.270 nan 0.000 0.499 20 K N 4.002 124.403 120.400 0.002 0.000 2.525 20 K HA 0.380 4.700 4.320 0.000 0.000 0.254 20 K C -0.888 175.714 176.600 0.004 0.000 0.934 20 K CA -1.040 55.248 56.287 0.002 0.000 0.802 20 K CB 1.433 33.932 32.500 -0.002 0.000 1.295 20 K HN 0.523 nan 8.250 nan 0.000 0.433 21 K N 0.548 120.952 120.400 0.007 0.000 2.159 21 K HA 0.107 4.427 4.320 0.000 0.000 0.242 21 K C 0.180 176.785 176.600 0.010 0.000 1.043 21 K CA -0.197 56.097 56.287 0.012 0.000 0.856 21 K CB 0.222 32.732 32.500 0.016 0.000 1.072 21 K HN 0.611 nan 8.250 nan 0.000 0.514 22 S N 0.203 115.913 115.700 0.017 0.000 2.429 22 S HA 0.111 4.581 4.470 0.000 0.000 0.302 22 S C 0.565 175.165 174.600 0.000 0.000 1.115 22 S CA -0.563 57.642 58.200 0.010 0.000 1.095 22 S CB 0.711 63.924 63.200 0.021 0.000 0.987 22 S HN 0.522 nan 8.310 nan 0.000 0.474 23 K N 2.994 123.380 120.400 -0.023 0.000 2.519 23 K HA 0.059 4.379 4.320 0.000 0.000 0.196 23 K C -0.516 176.023 176.600 -0.102 0.000 1.041 23 K CA 0.677 56.934 56.287 -0.049 0.000 0.954 23 K CB 0.094 32.564 32.500 -0.050 0.000 0.774 23 K HN 0.508 nan 8.250 nan 0.000 0.480 24 V N 1.806 121.671 119.914 -0.081 0.000 2.663 24 V HA 0.131 4.251 4.120 0.000 0.000 0.286 24 V C -2.614 173.501 176.094 0.034 0.000 1.085 24 V CA -1.208 61.007 62.300 -0.142 0.000 0.916 24 V CB 1.746 33.449 31.823 -0.201 0.000 1.039 24 V HN 0.046 nan 8.190 nan 0.000 0.453 25 P HA 0.276 nan 4.420 nan 0.000 0.212 25 P C 0.682 178.067 177.300 0.143 0.000 1.816 25 P CA -0.111 63.110 63.100 0.202 0.000 0.944 25 P CB 0.917 32.837 31.700 0.366 0.000 1.896 26 A N 1.764 124.679 122.820 0.159 0.000 2.255 26 A HA 0.119 4.439 4.320 0.000 0.000 0.206 26 A C 0.845 178.386 177.584 -0.073 0.000 1.193 26 A CA 0.225 52.325 52.037 0.104 0.000 0.794 26 A CB -0.629 18.460 19.000 0.149 0.000 0.794 26 A HN 0.392 nan 8.150 nan 0.000 0.481 27 L N -2.631 118.516 121.223 -0.126 0.000 0.586 27 L HA -0.183 4.158 4.340 0.000 0.000 0.356 27 L C 0.373 177.199 176.870 -0.074 0.000 0.969 27 L CA 1.100 55.845 54.840 -0.157 0.000 1.223 27 L CB -0.829 41.073 42.059 -0.261 0.000 0.020 27 L HN 0.690 nan 8.230 nan 0.000 0.091 28 K N 0.814 121.178 120.400 -0.059 0.000 3.829 28 K HA -0.233 4.087 4.320 0.000 0.000 0.272 28 K C 1.060 177.639 176.600 -0.034 0.000 0.783 28 K CA 1.085 57.350 56.287 -0.036 0.000 0.588 28 K CB -1.724 30.756 32.500 -0.032 0.000 1.798 28 K HN 1.113 nan 8.250 nan 0.000 0.435 29 G N 0.039 108.820 108.800 -0.031 0.000 2.473 29 G HA2 -0.290 3.670 3.960 0.000 0.000 0.307 29 G HA3 -0.290 3.670 3.960 0.000 0.000 0.307 29 G C 0.364 175.233 174.900 -0.051 0.000 0.937 29 G CA 0.539 45.618 45.100 -0.035 0.000 0.947 29 G HN 0.780 nan 8.290 nan 0.000 0.513 30 A N -0.445 122.345 122.820 -0.050 0.000 2.351 30 A HA 0.717 5.037 4.320 0.000 0.000 0.257 30 A C -0.007 177.512 177.584 -0.108 0.000 1.087 30 A CA -0.427 51.573 52.037 -0.063 0.000 0.798 30 A CB 0.659 19.637 19.000 -0.036 0.000 1.033 30 A HN 0.236 nan 8.150 nan 0.000 0.488 31 P HA 0.073 nan 4.420 nan 0.000 0.206 31 P C -0.128 176.927 177.300 -0.408 0.000 1.209 31 P CA 0.901 63.738 63.100 -0.438 0.000 0.923 31 P CB -0.023 31.311 31.700 -0.610 0.000 0.761 32 F N -1.832 118.124 119.950 0.010 0.000 2.656 32 F HA 0.667 5.194 4.527 0.000 0.000 0.394 32 F C 0.560 176.365 175.800 0.007 0.000 1.168 32 F CA -0.808 57.198 58.000 0.010 0.000 1.135 32 F CB 0.373 39.366 39.000 -0.011 0.000 1.480 32 F HN -0.296 nan 8.300 nan 0.000 0.500 33 R N 0.627 121.266 120.500 0.232 0.000 3.170 33 R HA 0.207 4.547 4.340 0.000 0.000 0.257 33 R C -1.129 175.217 176.300 0.077 0.000 1.139 33 R CA -0.684 55.488 56.100 0.120 0.000 1.158 33 R CB 1.094 31.434 30.300 0.066 0.000 1.269 33 R HN 0.779 nan 8.270 nan 0.000 0.459 34 R N 2.042 122.604 120.500 0.103 0.000 2.734 34 R HA 0.446 4.786 4.340 0.000 0.000 0.266 34 R C -0.618 175.739 176.300 0.094 0.000 1.044 34 R CA 0.995 57.176 56.100 0.135 0.000 1.128 34 R CB 0.724 31.218 30.300 0.323 0.000 1.010 34 R HN 0.734 nan 8.270 nan 0.000 0.461 35 G N 1.133 109.989 108.800 0.093 0.000 2.703 35 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 35 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 35 G C -1.488 173.456 174.900 0.072 0.000 1.451 35 G CA -0.737 44.400 45.100 0.061 0.000 0.869 35 G HN 0.507 nan 8.290 nan 0.000 0.516 36 V N -0.351 119.599 119.914 0.060 0.000 2.385 36 V HA 0.329 4.450 4.120 0.000 0.000 0.269 36 V C 0.766 176.891 176.094 0.051 0.000 1.043 36 V CA -1.180 61.159 62.300 0.065 0.000 0.906 36 V CB 0.701 32.560 31.823 0.060 0.000 0.995 36 V HN 0.820 nan 8.190 nan 0.000 0.467 37 C N 4.820 124.152 119.300 0.054 0.000 2.648 37 C HA 0.217 4.677 4.460 0.000 0.000 0.406 37 C C 1.999 177.012 174.990 0.038 0.000 1.406 37 C CA 1.025 60.062 59.018 0.032 0.000 1.610 37 C CB -0.234 27.520 27.740 0.023 0.000 2.451 37 C HN 1.133 nan 8.230 nan 0.000 0.608 38 T N 2.131 116.698 114.554 0.021 0.000 2.990 38 T HA 0.248 4.598 4.350 0.000 0.000 0.250 38 T C 0.088 174.790 174.700 0.004 0.000 1.041 38 T CA 0.338 62.453 62.100 0.025 0.000 1.010 38 T CB 0.187 69.069 68.868 0.023 0.000 1.003 38 T HN 0.463 nan 8.240 nan 0.000 0.499 39 V N 1.266 121.175 119.914 -0.008 0.000 2.817 39 V HA 0.488 4.609 4.120 0.000 0.000 0.303 39 V C -0.837 175.245 176.094 -0.020 0.000 1.151 39 V CA -0.970 61.320 62.300 -0.016 0.000 0.929 39 V CB 2.313 34.130 31.823 -0.010 0.000 1.030 39 V HN 0.009 nan 8.190 nan 0.000 0.427 40 V N 4.845 124.748 119.914 -0.018 0.000 2.233 40 V HA 0.377 4.497 4.120 0.000 0.000 0.261 40 V C 0.697 176.792 176.094 0.002 0.000 1.076 40 V CA -0.372 61.923 62.300 -0.007 0.000 1.001 40 V CB 0.620 32.464 31.823 0.035 0.000 1.206 40 V HN 0.763 nan 8.190 nan 0.000 0.468 41 R N 0.995 121.489 120.500 -0.010 0.000 2.828 41 R HA 0.478 4.819 4.340 0.000 0.000 0.270 41 R C 0.264 176.565 176.300 0.001 0.000 1.244 41 R CA 0.102 56.201 56.100 -0.002 0.000 1.143 41 R CB 1.239 31.537 30.300 -0.004 0.000 1.128 41 R HN 0.528 nan 8.270 nan 0.000 0.587 42 T N -0.494 114.064 114.554 0.007 0.000 2.933 42 T HA 0.531 4.881 4.350 0.000 0.000 0.305 42 T C -1.415 173.289 174.700 0.008 0.000 1.092 42 T CA -0.663 61.445 62.100 0.013 0.000 1.008 42 T CB 0.995 69.874 68.868 0.018 0.000 1.102 42 T HN 0.358 nan 8.240 nan 0.000 0.469 43 V N 1.380 121.297 119.914 0.006 0.000 2.808 43 V HA 0.768 4.888 4.120 0.000 0.000 0.308 43 V C 0.116 176.201 176.094 -0.015 0.000 1.099 43 V CA -0.841 61.456 62.300 -0.006 0.000 0.920 43 V CB 1.223 33.038 31.823 -0.013 0.000 1.014 43 V HN 0.987 nan 8.190 nan 0.000 0.425 44 T N 5.092 119.636 114.554 -0.015 0.000 2.901 44 T HA 0.519 4.869 4.350 0.000 0.000 0.301 44 T C -1.731 172.950 174.700 -0.031 0.000 1.012 44 T CA -0.491 61.598 62.100 -0.019 0.000 1.135 44 T CB 0.798 69.658 68.868 -0.013 0.000 0.936 44 T HN 0.823 nan 8.240 nan 0.000 0.539 45 P HA 0.209 nan 4.420 nan 0.000 0.285 45 P C 0.723 177.999 177.300 -0.039 0.000 1.282 45 P CA -0.616 62.453 63.100 -0.052 0.000 0.778 45 P CB 0.500 32.170 31.700 -0.050 0.000 1.222 46 K N 0.107 120.483 120.400 -0.040 0.000 2.613 46 K HA -0.023 4.297 4.320 0.000 0.000 0.186 46 K C 1.465 178.052 176.600 -0.021 0.000 1.126 46 K CA 0.756 57.025 56.287 -0.029 0.000 1.230 46 K CB -0.318 32.164 32.500 -0.029 0.000 1.713 46 K HN 0.151 nan 8.250 nan 0.000 0.491 47 K N -0.191 120.198 120.400 -0.018 0.000 2.467 47 K HA 0.096 4.416 4.320 0.000 0.000 0.231 47 K C -1.094 175.499 176.600 -0.012 0.000 1.065 47 K CA 0.172 56.451 56.287 -0.013 0.000 1.004 47 K CB -0.739 31.755 32.500 -0.011 0.000 1.309 47 K HN 0.257 nan 8.250 nan 0.000 0.462 48 P HA -0.195 nan 4.420 nan 0.000 0.219 48 P C -0.643 176.652 177.300 -0.008 0.000 1.151 48 P CA 1.466 64.561 63.100 -0.008 0.000 0.850 48 P CB -0.164 31.532 31.700 -0.007 0.000 0.784 49 N N -0.727 117.966 118.700 -0.012 0.000 2.430 49 N HA 0.374 5.114 4.740 0.000 0.000 0.298 49 N C -0.685 174.816 175.510 -0.015 0.000 1.130 49 N CA -0.550 52.493 53.050 -0.012 0.000 0.894 49 N CB 1.406 39.884 38.487 -0.015 0.000 1.209 49 N HN -0.053 nan 8.380 nan 0.000 0.503 50 S N 0.588 116.281 115.700 -0.011 0.000 2.549 50 S HA 0.897 5.368 4.470 0.000 0.000 0.280 50 S C -1.316 173.280 174.600 -0.007 0.000 1.109 50 S CA -0.156 58.038 58.200 -0.011 0.000 0.905 50 S CB 1.534 64.730 63.200 -0.006 0.000 1.081 50 S HN 0.854 nan 8.310 nan 0.000 0.477 51 A N 2.305 125.120 122.820 -0.008 0.000 2.396 51 A HA 0.415 4.735 4.320 0.000 0.000 0.291 51 A C -2.207 175.377 177.584 -0.000 0.000 1.021 51 A CA -0.731 51.306 52.037 -0.000 0.000 0.563 51 A CB -0.133 18.869 19.000 0.004 0.000 1.507 51 A HN 1.051 nan 8.150 nan 0.000 0.646 52 L N 0.632 121.861 121.223 0.011 0.000 2.502 52 L HA 0.467 4.807 4.340 0.000 0.000 0.247 52 L C -0.179 176.712 176.870 0.036 0.000 1.180 52 L CA -0.811 54.038 54.840 0.016 0.000 0.956 52 L CB 0.672 42.743 42.059 0.020 0.000 1.282 52 L HN 0.605 nan 8.230 nan 0.000 0.470 53 R N 1.531 122.045 120.500 0.022 0.000 2.480 53 R HA 0.042 4.382 4.340 0.000 0.000 0.303 53 R C -0.119 176.276 176.300 0.157 0.000 0.985 53 R CA 0.147 56.294 56.100 0.078 0.000 1.051 53 R CB -0.097 30.128 30.300 -0.125 0.000 0.935 53 R HN 0.189 nan 8.270 nan 0.000 0.410 54 K N 2.015 122.563 120.400 0.247 0.000 2.315 54 K HA 0.232 4.552 4.320 0.000 0.000 0.291 54 K C -0.399 176.221 176.600 0.033 0.000 1.074 54 K CA -0.101 56.201 56.287 0.025 0.000 0.936 54 K CB 0.917 33.301 32.500 -0.192 0.000 1.049 54 K HN 0.301 nan 8.250 nan 0.000 0.471 55 V N 1.103 121.031 119.914 0.023 0.000 3.074 55 V HA 0.902 5.022 4.120 0.000 0.000 0.314 55 V C -1.445 174.617 176.094 -0.053 0.000 1.117 55 V CA -0.764 61.550 62.300 0.023 0.000 1.014 55 V CB 2.105 33.975 31.823 0.077 0.000 1.057 55 V HN 0.740 nan 8.190 nan 0.000 0.438 56 A N 3.730 126.517 122.820 -0.055 0.000 2.539 56 A HA 0.782 5.102 4.320 0.000 0.000 0.296 56 A C -1.182 176.382 177.584 -0.033 0.000 1.073 56 A CA -0.855 51.152 52.037 -0.050 0.000 0.700 56 A CB 1.780 20.739 19.000 -0.069 0.000 1.296 56 A HN 0.756 nan 8.150 nan 0.000 0.405 57 K N 1.113 121.498 120.400 -0.024 0.000 2.213 57 K HA 0.587 4.907 4.320 0.000 0.000 0.270 57 K C -0.850 175.738 176.600 -0.020 0.000 1.002 57 K CA -0.466 55.807 56.287 -0.023 0.000 0.868 57 K CB 1.693 34.184 32.500 -0.015 0.000 1.093 57 K HN 0.511 nan 8.250 nan 0.000 0.454 58 V N 1.346 121.242 119.914 -0.030 0.000 2.715 58 V HA 0.475 4.596 4.120 0.000 0.000 0.310 58 V C -0.191 175.896 176.094 -0.012 0.000 1.054 58 V CA -1.222 61.068 62.300 -0.017 0.000 0.928 58 V CB 1.758 33.566 31.823 -0.025 0.000 1.007 58 V HN 0.732 nan 8.190 nan 0.000 0.437 59 R N 3.365 123.872 120.500 0.011 0.000 2.278 59 R HA 0.447 4.787 4.340 0.000 0.000 0.322 59 R C -0.729 175.591 176.300 0.034 0.000 1.058 59 R CA -0.620 55.495 56.100 0.026 0.000 0.991 59 R CB 0.372 30.690 30.300 0.031 0.000 1.140 59 R HN 0.666 nan 8.270 nan 0.000 0.518 60 L N 2.855 124.098 121.223 0.034 0.000 2.482 60 L HA 0.004 4.344 4.340 0.000 0.000 0.273 60 L C 1.999 178.890 176.870 0.035 0.000 1.228 60 L CA 0.745 55.600 54.840 0.024 0.000 0.827 60 L CB 0.779 42.833 42.059 -0.009 0.000 1.099 60 L HN 0.752 nan 8.230 nan 0.000 0.494 61 T N -3.040 111.530 114.554 0.027 0.000 3.077 61 T HA -0.078 4.272 4.350 0.000 0.000 0.269 61 T C 0.963 175.671 174.700 0.013 0.000 1.146 61 T CA 0.745 62.862 62.100 0.028 0.000 1.091 61 T CB -0.392 68.496 68.868 0.033 0.000 0.892 61 T HN 0.580 nan 8.240 nan 0.000 0.533 62 S N 0.526 116.219 115.700 -0.012 0.000 2.704 62 S HA 0.532 5.002 4.470 0.000 0.000 0.241 62 S C 1.572 176.219 174.600 0.078 0.000 1.264 62 S CA -0.351 57.814 58.200 -0.058 0.000 1.236 62 S CB -0.457 62.590 63.200 -0.254 0.000 0.928 62 S HN 0.796 nan 8.310 nan 0.000 0.492 63 G N 0.549 109.418 108.800 0.116 0.000 2.360 63 G HA2 -0.323 3.638 3.960 0.000 0.000 0.302 63 G HA3 -0.323 3.638 3.960 0.000 0.000 0.302 63 G C -0.043 175.019 174.900 0.269 0.000 0.985 63 G CA 0.952 46.150 45.100 0.164 0.000 0.767 63 G HN 0.594 nan 8.290 nan 0.000 0.513 64 Y N -0.906 119.389 120.300 -0.009 0.000 2.593 64 Y HA 0.715 5.265 4.550 0.000 0.000 0.330 64 Y C 0.763 176.639 175.900 -0.040 0.000 1.223 64 Y CA -1.773 56.313 58.100 -0.024 0.000 1.350 64 Y CB 1.369 39.807 38.460 -0.037 0.000 1.499 64 Y HN 0.141 nan 8.280 nan 0.000 0.554 65 E N 1.314 121.563 120.200 0.082 0.000 2.651 65 E HA 0.423 4.773 4.350 0.000 0.000 0.360 65 E C -2.125 174.450 176.600 -0.042 0.000 0.932 65 E CA -0.156 56.246 56.400 0.005 0.000 0.761 65 E CB 0.899 30.596 29.700 -0.006 0.000 1.462 65 E HN 0.456 nan 8.360 nan 0.000 0.392 66 V N -0.075 119.786 119.914 -0.089 0.000 3.074 66 V HA 0.720 4.840 4.120 0.000 0.000 0.314 66 V C 0.118 176.150 176.094 -0.103 0.000 1.117 66 V CA -0.698 61.527 62.300 -0.125 0.000 1.014 66 V CB 1.710 33.330 31.823 -0.339 0.000 1.057 66 V HN 0.428 nan 8.190 nan 0.000 0.438 67 T N 1.886 116.422 114.554 -0.030 0.000 2.869 67 T HA 0.747 5.097 4.350 0.000 0.000 0.295 67 T C 0.027 174.745 174.700 0.030 0.000 0.987 67 T CA 0.301 62.402 62.100 0.003 0.000 1.109 67 T CB 1.104 69.990 68.868 0.030 0.000 0.932 67 T HN 1.534 nan 8.240 nan 0.000 0.518 68 A N 2.589 125.417 122.820 0.013 0.000 2.398 68 A HA 0.592 4.912 4.320 0.000 0.000 0.301 68 A C -1.204 176.384 177.584 0.006 0.000 1.041 68 A CA -0.845 51.211 52.037 0.032 0.000 0.711 68 A CB 0.953 19.953 19.000 0.000 0.000 1.240 68 A HN 0.762 nan 8.150 nan 0.000 0.420 69 Y N 2.554 122.733 120.300 -0.201 0.000 2.346 69 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 69 Y C -0.109 175.633 175.900 -0.263 0.000 1.178 69 Y CA -0.662 57.276 58.100 -0.271 0.000 1.331 69 Y CB 0.512 38.740 38.460 -0.386 0.000 1.253 69 Y HN 0.533 nan 8.280 nan 0.000 0.529 70 I N 8.519 128.570 120.570 -0.866 0.000 2.336 70 I HA 0.314 4.484 4.170 0.000 0.000 0.292 70 I C -2.262 173.162 176.117 -1.155 0.000 0.991 70 I CA -2.000 58.830 61.300 -0.783 0.000 1.227 70 I CB 1.380 39.011 38.000 -0.614 0.000 1.366 70 I HN 0.512 nan 8.210 nan 0.000 0.466 71 P HA 0.387 nan 4.420 nan 0.000 0.284 71 P C 0.066 177.060 177.300 -0.511 0.000 1.292 71 P CA 0.101 62.878 63.100 -0.539 0.000 0.800 71 P CB 0.755 32.288 31.700 -0.278 0.000 1.188 72 G N -0.080 108.357 108.800 -0.606 0.000 2.894 72 G HA2 -0.195 3.765 3.960 0.000 0.000 0.247 72 G HA3 -0.195 3.765 3.960 0.000 0.000 0.247 72 G C -0.960 173.806 174.900 -0.223 0.000 1.442 72 G CA -0.594 44.209 45.100 -0.495 0.000 0.897 72 G HN 0.561 nan 8.290 nan 0.000 0.550 73 E N 0.943 121.060 120.200 -0.139 0.000 2.130 73 E HA 0.502 4.852 4.350 0.000 0.000 0.284 73 E C 0.764 177.345 176.600 -0.032 0.000 1.018 73 E CA 0.237 56.605 56.400 -0.054 0.000 0.817 73 E CB 0.943 30.626 29.700 -0.028 0.000 1.078 73 E HN 2.016 nan 8.360 nan 0.000 0.396 74 G N 3.066 111.878 108.800 0.019 0.000 2.781 74 G HA2 -0.145 3.815 3.960 0.000 0.000 0.683 74 G HA3 -0.145 3.815 3.960 0.000 0.000 0.683 74 G C -0.692 174.276 174.900 0.114 0.000 1.390 74 G CA -0.324 44.805 45.100 0.049 0.000 0.850 74 G HN 0.897 nan 8.290 nan 0.000 0.557 75 H N -1.175 117.850 119.070 -0.074 0.000 2.984 75 H HA 0.414 4.970 4.556 0.000 0.000 0.298 75 H C -0.705 174.589 175.328 -0.056 0.000 1.378 75 H CA -0.382 55.620 56.048 -0.078 0.000 1.241 75 H CB 0.570 30.270 29.762 -0.102 0.000 1.894 75 H HN 1.119 nan 8.280 nan 0.000 0.511 76 N N 2.325 120.972 118.700 -0.087 0.000 3.040 76 N HA 0.225 4.965 4.740 0.000 0.000 0.305 76 N C -0.991 174.514 175.510 -0.008 0.000 1.611 76 N CA -0.384 52.599 53.050 -0.111 0.000 1.049 76 N CB 0.150 38.608 38.487 -0.049 0.000 1.342 76 N HN 0.445 nan 8.380 nan 0.000 0.497 77 L N 0.707 121.975 121.223 0.075 0.000 2.322 77 L HA 0.415 4.755 4.340 0.000 0.000 0.281 77 L C 0.207 177.095 176.870 0.030 0.000 1.014 77 L CA -0.704 54.213 54.840 0.128 0.000 0.815 77 L CB 1.913 44.115 42.059 0.239 0.000 1.247 77 L HN 0.179 nan 8.230 nan 0.000 0.421 78 Q N 1.222 121.001 119.800 -0.035 0.000 2.252 78 Q HA 0.169 4.509 4.340 0.000 0.000 0.256 78 Q C 0.376 176.253 176.000 -0.206 0.000 1.020 78 Q CA -0.762 54.949 55.803 -0.153 0.000 0.913 78 Q CB 1.777 30.369 28.738 -0.244 0.000 1.286 78 Q HN 0.484 nan 8.270 nan 0.000 0.480 79 E N 1.280 121.274 120.200 -0.343 0.000 2.533 79 E HA -0.172 4.178 4.350 0.000 0.000 0.201 79 E C -0.208 176.269 176.600 -0.204 0.000 1.097 79 E CA 0.866 57.117 56.400 -0.247 0.000 0.887 79 E CB 0.058 29.639 29.700 -0.199 0.000 0.855 79 E HN 0.711 nan 8.360 nan 0.000 0.540 80 H N -2.417 116.664 119.070 0.019 0.000 3.204 80 H HA 0.310 4.866 4.556 0.000 0.000 0.240 80 H C -0.584 174.758 175.328 0.023 0.000 1.259 80 H CA -0.530 55.529 56.048 0.018 0.000 0.991 80 H CB -0.492 29.278 29.762 0.013 0.000 2.583 80 H HN -0.155 nan 8.280 nan 0.000 0.638 81 S N 1.923 117.687 115.700 0.106 0.000 2.475 81 S HA 0.283 4.753 4.470 0.000 0.000 0.281 81 S C 0.828 175.487 174.600 0.099 0.000 1.198 81 S CA -0.508 57.753 58.200 0.103 0.000 1.063 81 S CB 2.009 65.249 63.200 0.065 0.000 0.972 81 S HN 0.214 nan 8.310 nan 0.000 0.486 82 V N 4.322 124.308 119.914 0.119 0.000 2.999 82 V HA 0.257 4.377 4.120 0.000 0.000 0.307 82 V C 0.369 176.573 176.094 0.183 0.000 1.084 82 V CA 0.145 62.541 62.300 0.161 0.000 1.155 82 V CB 0.714 32.644 31.823 0.177 0.000 0.975 82 V HN 0.672 nan 8.190 nan 0.000 0.490 83 V N 3.826 123.839 119.914 0.165 0.000 3.182 83 V HA 0.538 4.658 4.120 0.000 0.000 0.308 83 V C -0.683 175.316 176.094 -0.158 0.000 1.240 83 V CA -0.751 61.553 62.300 0.007 0.000 1.063 83 V CB 2.290 34.099 31.823 -0.022 0.000 1.076 83 V HN 0.691 nan 8.190 nan 0.000 0.446 84 L N 1.762 122.783 121.223 -0.337 0.000 2.362 84 L HA 0.656 4.996 4.340 0.000 0.000 0.275 84 L C -1.584 175.166 176.870 -0.201 0.000 0.998 84 L CA -0.711 53.888 54.840 -0.402 0.000 0.820 84 L CB 1.717 43.365 42.059 -0.684 0.000 1.270 84 L HN 0.546 nan 8.230 nan 0.000 0.415 85 I N 4.497 125.026 120.570 -0.070 0.000 2.336 85 I HA 0.335 4.505 4.170 0.000 0.000 0.292 85 I C 0.645 176.864 176.117 0.170 0.000 0.991 85 I CA 0.057 61.381 61.300 0.041 0.000 1.227 85 I CB 1.534 39.577 38.000 0.070 0.000 1.366 85 I HN 0.652 nan 8.210 nan 0.000 0.466 86 R N 4.518 125.131 120.500 0.188 0.000 0.930 86 R HA 0.529 4.869 4.340 0.000 0.000 0.070 86 R C 0.431 176.968 176.300 0.395 0.000 0.839 86 R CA 0.684 56.995 56.100 0.351 0.000 2.097 86 R CB -0.187 30.223 30.300 0.183 0.000 0.677 86 R HN 0.686 nan 8.270 nan 0.000 0.749 87 G N -0.581 108.391 108.800 0.287 0.000 5.473 87 G HA2 0.226 4.187 3.960 0.000 0.000 0.206 87 G HA3 0.226 4.187 3.960 0.000 0.000 0.206 87 G C -0.838 174.124 174.900 0.103 0.000 0.904 87 G CA -0.066 45.140 45.100 0.176 0.000 0.697 87 G HN 0.661 nan 8.290 nan 0.000 0.279 88 G N 0.597 109.504 108.800 0.177 0.000 2.470 88 G HA2 0.635 4.595 3.960 0.000 0.000 0.320 88 G HA3 0.635 4.595 3.960 0.000 0.000 0.320 88 G C -0.094 175.026 174.900 0.367 0.000 1.245 88 G CA -0.927 44.250 45.100 0.128 0.000 0.935 88 G HN 0.604 nan 8.290 nan 0.000 0.476 89 R N 0.272 120.870 120.500 0.164 0.000 2.457 89 R HA 0.543 4.883 4.340 0.000 0.000 0.284 89 R C -0.754 175.661 176.300 0.191 0.000 1.024 89 R CA -0.660 55.517 56.100 0.129 0.000 1.025 89 R CB 1.580 31.889 30.300 0.015 0.000 1.063 89 R HN 0.137 nan 8.270 nan 0.000 0.493 90 V N 2.844 122.831 119.914 0.121 0.000 2.306 90 V HA 0.120 4.240 4.120 0.000 0.000 0.286 90 V C 0.230 176.310 176.094 -0.023 0.000 1.404 90 V CA -0.729 61.604 62.300 0.055 0.000 1.467 90 V CB -0.246 31.490 31.823 -0.144 0.000 1.459 90 V HN 0.763 nan 8.190 nan 0.000 0.518 91 K N 2.623 123.028 120.400 0.008 0.000 1.882 91 K HA -0.135 4.185 4.320 0.000 0.000 0.205 91 K C 0.407 176.990 176.600 -0.029 0.000 1.100 91 K CA 1.036 57.317 56.287 -0.009 0.000 1.350 91 K CB -0.910 31.591 32.500 0.001 0.000 0.997 91 K HN 0.682 nan 8.250 nan 0.000 0.251 92 D N 1.171 121.540 120.400 -0.051 0.000 3.220 92 D HA 0.065 4.705 4.640 0.000 0.000 0.445 92 D C -1.181 175.070 176.300 -0.081 0.000 0.966 92 D CA -0.102 53.859 54.000 -0.064 0.000 0.984 92 D CB -0.186 40.566 40.800 -0.079 0.000 1.740 92 D HN 0.284 nan 8.370 nan 0.000 0.291 93 L N -0.180 120.997 121.223 -0.076 0.000 2.424 93 L HA 0.688 5.028 4.340 0.000 0.000 0.258 93 L C -2.043 174.805 176.870 -0.035 0.000 0.995 93 L CA -1.982 52.816 54.840 -0.070 0.000 0.821 93 L CB 1.306 43.301 42.059 -0.107 0.000 1.383 93 L HN -0.267 nan 8.230 nan 0.000 0.410 94 P HA 0.010 nan 4.420 nan 0.000 0.330 94 P C 0.592 177.899 177.300 0.012 0.000 1.436 94 P CA -0.174 62.923 63.100 -0.005 0.000 0.845 94 P CB 0.095 31.794 31.700 -0.003 0.000 2.027 95 G N -0.401 108.414 108.800 0.026 0.000 2.615 95 G HA2 0.116 4.076 3.960 0.000 0.000 0.273 95 G HA3 0.116 4.076 3.960 0.000 0.000 0.273 95 G C -0.104 174.854 174.900 0.096 0.000 0.657 95 G CA 0.095 45.230 45.100 0.059 0.000 2.071 95 G HN 0.227 nan 8.290 nan 0.000 0.562 96 V N 0.551 120.519 119.914 0.090 0.000 2.727 96 V HA 0.181 4.301 4.120 0.000 0.000 0.336 96 V C 1.406 177.596 176.094 0.159 0.000 1.228 96 V CA -0.703 61.672 62.300 0.126 0.000 1.270 96 V CB 0.042 31.891 31.823 0.043 0.000 1.486 96 V HN 0.575 nan 8.190 nan 0.000 0.638 97 R N -0.043 120.560 120.500 0.170 0.000 2.341 97 R HA 0.016 4.356 4.340 0.000 0.000 0.213 97 R C -0.253 175.973 176.300 -0.123 0.000 1.082 97 R CA 0.949 57.011 56.100 -0.064 0.000 1.017 97 R CB -0.133 29.977 30.300 -0.316 0.000 0.860 97 R HN 0.561 nan 8.270 nan 0.000 0.473 98 Y N -1.430 118.932 120.300 0.104 0.000 2.549 98 Y HA 0.408 4.958 4.550 0.000 0.000 0.339 98 Y C -0.012 175.967 175.900 0.133 0.000 1.053 98 Y CA -1.705 56.478 58.100 0.139 0.000 1.105 98 Y CB 0.779 39.303 38.460 0.107 0.000 1.258 98 Y HN -0.154 nan 8.280 nan 0.000 0.478 99 H N 0.498 119.714 119.070 0.243 0.000 2.529 99 H HA 0.528 5.084 4.556 0.000 0.000 0.348 99 H C -0.542 174.830 175.328 0.073 0.000 1.152 99 H CA -0.597 55.541 56.048 0.151 0.000 1.202 99 H CB 1.383 31.221 29.762 0.126 0.000 1.562 99 H HN 0.601 nan 8.280 nan 0.000 0.515 100 I N 2.404 123.009 120.570 0.059 0.000 2.764 100 I HA 0.119 4.289 4.170 0.000 0.000 0.294 100 I C -0.417 175.675 176.117 -0.040 0.000 1.045 100 I CA -0.574 60.708 61.300 -0.031 0.000 1.340 100 I CB 0.980 38.916 38.000 -0.107 0.000 1.436 100 I HN 0.248 nan 8.210 nan 0.000 0.567 101 V N 6.096 125.928 119.914 -0.137 0.000 2.313 101 V HA 0.345 4.466 4.120 0.000 0.000 0.278 101 V C 0.063 176.063 176.094 -0.156 0.000 1.017 101 V CA -1.006 61.181 62.300 -0.187 0.000 0.823 101 V CB 0.809 32.398 31.823 -0.391 0.000 1.010 101 V HN 0.583 nan 8.190 nan 0.000 0.443 102 R N 3.059 123.513 120.500 -0.078 0.000 2.570 102 R HA 0.330 4.670 4.340 0.000 0.000 0.277 102 R C 1.355 177.628 176.300 -0.046 0.000 1.039 102 R CA 0.703 56.774 56.100 -0.048 0.000 1.065 102 R CB -0.082 30.221 30.300 0.004 0.000 0.964 102 R HN 1.237 nan 8.270 nan 0.000 0.428 103 G N 0.414 109.194 108.800 -0.033 0.000 2.132 103 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 103 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 103 G C -0.314 174.576 174.900 -0.017 0.000 0.989 103 G CA 0.091 45.183 45.100 -0.015 0.000 0.676 103 G HN 0.436 nan 8.290 nan 0.000 0.522 104 V N -0.473 119.411 119.914 -0.051 0.000 2.709 104 V HA 0.779 4.899 4.120 0.000 0.000 0.308 104 V C 0.696 176.836 176.094 0.077 0.000 1.062 104 V CA -1.046 61.230 62.300 -0.040 0.000 0.901 104 V CB 0.923 32.565 31.823 -0.301 0.000 1.003 104 V HN 0.700 nan 8.190 nan 0.000 0.425 105 Y N 0.707 121.000 120.300 -0.012 0.000 2.855 105 Y HA -0.381 4.170 4.550 0.000 0.000 0.414 105 Y C 1.587 177.486 175.900 -0.001 0.000 1.503 105 Y CA 0.318 58.416 58.100 -0.004 0.000 1.572 105 Y CB -0.813 37.646 38.460 -0.002 0.000 1.659 105 Y HN 0.706 nan 8.280 nan 0.000 0.429 106 D N 0.395 120.913 120.400 0.196 0.000 2.239 106 D HA -0.074 4.566 4.640 0.000 0.000 0.202 106 D C 0.830 177.175 176.300 0.076 0.000 0.993 106 D CA 1.579 55.642 54.000 0.105 0.000 0.874 106 D CB -0.332 40.524 40.800 0.093 0.000 0.922 106 D HN 0.616 nan 8.370 nan 0.000 0.464 107 A N 0.418 123.281 122.820 0.071 0.000 2.541 107 A HA 0.454 4.774 4.320 0.000 0.000 0.293 107 A C 0.842 178.437 177.584 0.019 0.000 1.307 107 A CA 0.116 52.170 52.037 0.027 0.000 0.978 107 A CB -0.519 18.471 19.000 -0.018 0.000 1.111 107 A HN 0.227 nan 8.150 nan 0.000 0.535 108 A N 2.929 125.761 122.820 0.020 0.000 2.339 108 A HA 0.542 4.862 4.320 0.000 0.000 0.272 108 A C 1.260 178.847 177.584 0.005 0.000 1.182 108 A CA 0.422 52.467 52.037 0.014 0.000 0.819 108 A CB -0.419 18.585 19.000 0.007 0.000 1.115 108 A HN 1.323 nan 8.150 nan 0.000 0.512 109 G N -2.240 106.564 108.800 0.008 0.000 3.182 109 G HA2 0.491 4.451 3.960 0.000 0.000 0.167 109 G HA3 0.491 4.451 3.960 0.000 0.000 0.167 109 G C -0.745 174.158 174.900 0.005 0.000 1.537 109 G CA 0.305 45.412 45.100 0.012 0.000 1.046 109 G HN 1.158 nan 8.290 nan 0.000 0.580 110 V N 0.563 120.487 119.914 0.017 0.000 2.567 110 V HA 0.357 4.477 4.120 0.000 0.000 0.298 110 V C -0.138 175.966 176.094 0.016 0.000 1.047 110 V CA -0.970 61.333 62.300 0.006 0.000 0.880 110 V CB 1.431 33.254 31.823 0.000 0.000 1.009 110 V HN 0.757 nan 8.190 nan 0.000 0.429 111 K N 3.035 123.438 120.400 0.005 0.000 2.202 111 K HA 0.245 4.565 4.320 0.000 0.000 0.264 111 K C 0.250 176.856 176.600 0.011 0.000 1.010 111 K CA 0.146 56.437 56.287 0.007 0.000 0.940 111 K CB 0.592 33.092 32.500 -0.001 0.000 0.983 111 K HN 0.756 nan 8.250 nan 0.000 0.475 112 D N -0.354 120.054 120.400 0.014 0.000 2.911 112 D HA -0.166 4.474 4.640 0.000 0.000 0.199 112 D C -0.281 176.035 176.300 0.027 0.000 1.041 112 D CA 1.035 55.044 54.000 0.016 0.000 1.013 112 D CB -0.620 40.187 40.800 0.011 0.000 1.093 112 D HN 0.578 nan 8.370 nan 0.000 0.431 113 R N 1.060 121.582 120.500 0.036 0.000 2.582 113 R HA 0.414 4.754 4.340 0.000 0.000 0.271 113 R C 1.255 177.582 176.300 0.044 0.000 1.078 113 R CA 0.491 56.625 56.100 0.056 0.000 1.127 113 R CB 0.627 30.979 30.300 0.086 0.000 1.038 113 R HN 0.037 nan 8.270 nan 0.000 0.500 114 K N 1.036 121.463 120.400 0.045 0.000 2.658 114 K HA 0.166 4.486 4.320 0.000 0.000 0.202 114 K C 0.429 177.042 176.600 0.022 0.000 1.563 114 K CA -0.361 55.943 56.287 0.029 0.000 1.129 114 K CB 0.329 32.842 32.500 0.023 0.000 1.507 114 K HN 0.294 nan 8.250 nan 0.000 0.581 115 K N 1.606 122.023 120.400 0.027 0.000 3.098 115 K HA 0.184 4.504 4.320 0.000 0.000 0.297 115 K C 0.382 176.972 176.600 -0.016 0.000 1.088 115 K CA 0.277 56.569 56.287 0.008 0.000 1.451 115 K CB -0.535 31.973 32.500 0.014 0.000 1.804 115 K HN -0.135 nan 8.250 nan 0.000 0.594 116 S N 2.781 118.449 115.700 -0.053 0.000 2.945 116 S HA -0.035 4.435 4.470 0.000 0.000 0.344 116 S C 1.253 175.767 174.600 -0.144 0.000 1.066 116 S CA 0.226 58.347 58.200 -0.133 0.000 1.721 116 S CB -0.337 62.720 63.200 -0.238 0.000 1.330 116 S HN 0.250 nan 8.310 nan 0.000 0.623 117 R N 1.885 122.343 120.500 -0.070 0.000 2.055 117 R HA -0.009 4.331 4.340 0.000 0.000 0.221 117 R C 2.689 178.966 176.300 -0.037 0.000 1.154 117 R CA 1.023 57.110 56.100 -0.022 0.000 0.975 117 R CB -0.897 29.405 30.300 0.003 0.000 0.869 117 R HN 0.617 nan 8.270 nan 0.000 0.437 118 S N 1.377 117.047 115.700 -0.049 0.000 2.414 118 S HA -0.193 4.278 4.470 0.000 0.000 0.241 118 S C 0.651 175.213 174.600 -0.062 0.000 1.079 118 S CA 1.504 59.678 58.200 -0.044 0.000 1.087 118 S CB -0.142 63.030 63.200 -0.046 0.000 0.927 118 S HN 0.189 nan 8.310 nan 0.000 0.456 119 K N 0.537 120.849 120.400 -0.148 0.000 2.266 119 K HA 0.326 4.646 4.320 0.000 0.000 0.274 119 K C -0.881 175.569 176.600 -0.251 0.000 1.090 119 K CA -0.244 55.907 56.287 -0.228 0.000 0.925 119 K CB 0.191 32.449 32.500 -0.402 0.000 1.225 119 K HN 0.631 nan 8.250 nan 0.000 0.458 120 Y N 0.415 120.699 120.300 -0.027 0.000 4.916 120 Y HA -0.248 4.302 4.550 0.000 0.000 0.283 120 Y C 0.860 176.745 175.900 -0.026 0.000 0.814 120 Y CA -0.400 57.685 58.100 -0.025 0.000 1.657 120 Y CB -1.215 37.237 38.460 -0.013 0.000 1.042 120 Y HN 0.953 nan 8.280 nan 0.000 0.539 121 G N 0.932 109.799 108.800 0.112 0.000 2.588 121 G HA2 -0.387 3.573 3.960 0.000 0.000 0.273 121 G HA3 -0.387 3.573 3.960 0.000 0.000 0.273 121 G C 0.115 175.044 174.900 0.049 0.000 1.211 121 G CA 0.614 45.747 45.100 0.055 0.000 0.958 121 G HN 1.168 nan 8.290 nan 0.000 0.543 122 T N 1.962 116.543 114.554 0.046 0.000 1.304 122 T HA -0.106 4.244 4.350 0.000 0.000 0.701 122 T C 0.841 175.558 174.700 0.028 0.000 0.997 122 T CA 2.133 64.255 62.100 0.036 0.000 3.627 122 T CB -0.719 68.177 68.868 0.045 0.000 1.943 122 T HN 0.748 nan 8.240 nan 0.000 0.378 123 K N 2.834 123.246 120.400 0.020 0.000 2.202 123 K HA 0.200 4.520 4.320 0.000 0.000 0.238 123 K C 0.530 177.139 176.600 0.014 0.000 1.070 123 K CA -0.710 55.586 56.287 0.015 0.000 0.859 123 K CB 0.154 32.662 32.500 0.013 0.000 1.140 123 K HN 0.465 nan 8.250 nan 0.000 0.515 124 K N 3.298 123.704 120.400 0.010 0.000 2.237 124 K HA 0.061 4.381 4.320 0.000 0.000 0.283 124 K C -2.227 174.379 176.600 0.009 0.000 1.080 124 K CA -1.606 54.686 56.287 0.009 0.000 0.965 124 K CB -0.064 32.440 32.500 0.006 0.000 1.098 124 K HN 0.203 nan 8.250 nan 0.000 0.434 125 P HA 0.000 nan 4.420 nan 0.000 0.264 125 P C -0.771 176.534 177.300 0.008 0.000 1.229 125 P CA -0.360 62.746 63.100 0.009 0.000 0.780 125 P CB 0.613 32.319 31.700 0.011 0.000 0.808 126 K N 3.573 123.977 120.400 0.007 0.000 2.513 126 K HA -0.151 4.169 4.320 0.000 0.000 0.275 126 K C 1.219 177.822 176.600 0.005 0.000 1.025 126 K CA 0.752 57.042 56.287 0.005 0.000 1.125 126 K CB -0.204 32.299 32.500 0.005 0.000 0.843 126 K HN 0.412 nan 8.250 nan 0.000 0.486 127 E N 3.740 123.943 120.200 0.005 0.000 2.394 127 E HA -0.235 4.115 4.350 0.000 0.000 0.202 127 E C 0.182 176.784 176.600 0.004 0.000 1.029 127 E CA 0.928 57.331 56.400 0.004 0.000 0.855 127 E CB -0.214 29.488 29.700 0.004 0.000 0.770 127 E HN 0.788 nan 8.360 nan 0.000 0.527 128 A N -0.711 122.112 122.820 0.004 0.000 2.687 128 A HA -0.111 4.209 4.320 0.000 0.000 0.299 128 A C 0.254 177.840 177.584 0.003 0.000 1.497 128 A CA 0.990 53.029 52.037 0.004 0.000 0.751 128 A CB -1.858 17.145 19.000 0.004 0.000 1.048 128 A HN 0.510 nan 8.150 nan 0.000 0.464 129 A N 0.000 122.822 122.820 0.003 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