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 2e5l_1_L DATA FIRST_RESID 5 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.779 113.774 114.554 -0.001 0.000 2.860 6 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 6 T C 1.526 176.226 174.700 -0.001 0.000 1.045 6 T CA -0.782 61.318 62.100 -0.001 0.000 1.071 6 T CB 0.592 69.459 68.868 -0.001 0.000 0.985 6 T HN 0.287 nan 8.240 nan 0.000 0.537 7 I N 1.020 121.589 120.570 -0.001 0.000 2.423 7 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 7 I C 2.274 178.390 176.117 -0.001 0.000 1.151 7 I CA 1.392 62.692 61.300 -0.001 0.000 1.421 7 I CB -1.490 36.509 38.000 -0.001 0.000 1.079 7 I HN 0.718 nan 8.210 nan 0.000 0.431 8 N N 0.789 119.488 118.700 -0.001 0.000 2.135 8 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 8 N C 1.895 177.404 175.510 -0.001 0.000 1.027 8 N CA 0.988 54.038 53.050 -0.001 0.000 0.849 8 N CB 0.052 38.538 38.487 -0.001 0.000 1.002 8 N HN 0.312 nan 8.380 nan 0.000 0.425 9 Q N 0.071 119.871 119.800 -0.001 0.000 2.077 9 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 9 Q C 1.877 177.876 176.000 -0.001 0.000 0.989 9 Q CA 1.085 56.887 55.803 -0.001 0.000 0.853 9 Q CB -0.265 28.472 28.738 -0.001 0.000 0.907 9 Q HN 0.459 nan 8.270 nan 0.000 0.418 10 L N 0.291 121.513 121.223 -0.001 0.000 2.353 10 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 10 L C 2.077 178.947 176.870 -0.001 0.000 1.133 10 L CA 0.566 55.405 54.840 -0.001 0.000 0.798 10 L CB -0.246 41.812 42.059 -0.001 0.000 0.922 10 L HN 0.134 nan 8.230 nan 0.000 0.445 11 V N -0.628 119.285 119.914 -0.001 0.000 2.436 11 V HA -0.102 4.018 4.120 -0.000 0.000 0.240 11 V C 2.432 178.526 176.094 -0.001 0.000 1.040 11 V CA 0.938 63.238 62.300 -0.001 0.000 1.052 11 V CB -0.356 31.466 31.823 -0.001 0.000 0.707 11 V HN 0.381 nan 8.190 nan 0.000 0.469 12 R N 0.634 121.134 120.500 -0.001 0.000 2.105 12 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 12 R C 2.131 178.431 176.300 -0.001 0.000 1.135 12 R CA 1.459 57.559 56.100 -0.001 0.000 0.967 12 R CB -0.271 30.028 30.300 -0.000 0.000 0.861 12 R HN 0.479 nan 8.270 nan 0.000 0.442 13 K N -0.690 119.710 120.400 -0.001 0.000 2.306 13 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 13 K C 0.674 177.274 176.600 -0.001 0.000 1.083 13 K CA 0.511 56.798 56.287 -0.001 0.000 0.959 13 K CB 0.721 33.220 32.500 -0.001 0.000 0.994 13 K HN 0.266 nan 8.250 nan 0.000 0.492 14 G N 2.124 110.924 108.800 -0.001 0.000 2.787 14 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.685 14 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.685 14 G C -1.077 173.822 174.900 -0.001 0.000 1.437 14 G CA -0.806 44.294 45.100 -0.001 0.000 0.872 14 G HN 0.060 nan 8.290 nan 0.000 0.566 15 R N 0.690 121.189 120.500 -0.002 0.000 2.265 15 R HA 0.276 4.616 4.340 -0.000 0.000 0.314 15 R C 0.698 176.997 176.300 -0.002 0.000 1.053 15 R CA -0.525 55.574 56.100 -0.002 0.000 0.931 15 R CB 1.085 31.384 30.300 -0.002 0.000 1.024 15 R HN 0.768 nan 8.270 nan 0.000 0.457 16 E N 3.451 123.650 120.200 -0.002 0.000 2.166 16 E HA -0.007 4.343 4.350 -0.000 0.000 0.279 16 E C -0.553 176.045 176.600 -0.002 0.000 1.095 16 E CA -0.345 56.054 56.400 -0.002 0.000 0.888 16 E CB 0.524 30.223 29.700 -0.002 0.000 1.041 16 E HN 0.027 nan 8.360 nan 0.000 0.414 17 K N 3.285 123.684 120.400 -0.003 0.000 2.339 17 K HA 0.126 4.446 4.320 -0.000 0.000 0.286 17 K C -0.559 176.039 176.600 -0.004 0.000 1.050 17 K CA -0.341 55.944 56.287 -0.003 0.000 0.956 17 K CB 1.211 33.709 32.500 -0.003 0.000 0.990 17 K HN 0.346 nan 8.250 nan 0.000 0.475 18 V N 4.985 124.896 119.914 -0.004 0.000 2.529 18 V HA 0.040 4.160 4.120 -0.000 0.000 0.292 18 V C 0.973 177.064 176.094 -0.005 0.000 1.028 18 V CA -0.027 62.270 62.300 -0.005 0.000 1.074 18 V CB -0.112 31.708 31.823 -0.006 0.000 0.958 18 V HN 0.509 nan 8.190 nan 0.000 0.481 19 R N 4.132 124.629 120.500 -0.004 0.000 2.297 19 R HA 0.401 4.741 4.340 -0.000 0.000 0.308 19 R C -0.315 175.982 176.300 -0.006 0.000 1.029 19 R CA -0.637 55.460 56.100 -0.004 0.000 0.929 19 R CB 1.209 31.508 30.300 -0.002 0.000 1.046 19 R HN 0.631 nan 8.270 nan 0.000 0.461 20 K N 3.170 123.565 120.400 -0.008 0.000 2.258 20 K HA 0.165 4.485 4.320 -0.000 0.000 0.284 20 K C -0.355 176.239 176.600 -0.010 0.000 1.051 20 K CA -0.253 56.027 56.287 -0.011 0.000 0.923 20 K CB 1.236 33.727 32.500 -0.015 0.000 1.046 20 K HN 0.223 nan 8.250 nan 0.000 0.474 21 K N 1.701 122.095 120.400 -0.011 0.000 2.253 21 K HA 0.165 4.485 4.320 -0.000 0.000 0.277 21 K C -0.491 176.099 176.600 -0.017 0.000 1.053 21 K CA -0.340 55.942 56.287 -0.009 0.000 0.892 21 K CB 1.373 33.870 32.500 -0.005 0.000 1.102 21 K HN 0.419 nan 8.250 nan 0.000 0.469 22 S N 2.868 118.558 115.700 -0.017 0.000 2.481 22 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 22 S C 0.770 175.349 174.600 -0.035 0.000 1.243 22 S CA -0.152 58.032 58.200 -0.028 0.000 1.078 22 S CB 0.288 63.473 63.200 -0.025 0.000 0.916 22 S HN 0.433 nan 8.310 nan 0.000 0.495 23 K N 1.804 122.172 120.400 -0.053 0.000 2.643 23 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 23 K C -0.396 176.136 176.600 -0.114 0.000 1.027 23 K CA 0.394 56.636 56.287 -0.075 0.000 1.033 23 K CB -0.069 32.377 32.500 -0.089 0.000 0.827 23 K HN 0.329 nan 8.250 nan 0.000 0.500 24 V N 1.830 121.698 119.914 -0.078 0.000 2.439 24 V HA 0.167 4.287 4.120 -0.000 0.000 0.277 24 V C -2.662 173.443 176.094 0.017 0.000 1.008 24 V CA -1.577 60.689 62.300 -0.057 0.000 0.846 24 V CB 1.313 33.105 31.823 -0.051 0.000 1.031 24 V HN -0.032 nan 8.190 nan 0.000 0.441 25 P HA 0.409 nan 4.420 nan 0.000 0.238 25 P C 0.403 177.541 177.300 -0.271 0.000 1.794 25 P CA 0.099 63.120 63.100 -0.132 0.000 1.088 25 P CB 0.722 32.328 31.700 -0.156 0.000 1.923 26 A N 1.963 124.707 122.820 -0.126 0.000 2.708 26 A HA 0.249 4.569 4.320 -0.000 0.000 0.293 26 A C 1.351 178.848 177.584 -0.144 0.000 1.303 26 A CA -0.237 51.719 52.037 -0.134 0.000 0.949 26 A CB -0.843 18.167 19.000 0.017 0.000 1.121 26 A HN 0.439 nan 8.150 nan 0.000 0.542 27 L N -1.511 119.577 121.223 -0.226 0.000 3.492 27 L HA -0.406 3.934 4.340 -0.000 0.000 0.053 27 L C 1.051 177.896 176.870 -0.042 0.000 4.364 27 L CA 2.178 56.956 54.840 -0.105 0.000 0.630 27 L CB -0.816 41.233 42.059 -0.017 0.000 3.505 27 L HN 0.560 nan 8.230 nan 0.000 0.720 28 K N -0.614 119.770 120.400 -0.027 0.000 2.120 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.245 28 K C 0.831 177.414 176.600 -0.028 0.000 1.024 28 K CA 0.330 56.609 56.287 -0.015 0.000 0.906 28 K CB 0.354 32.853 32.500 -0.002 0.000 1.051 28 K HN 0.420 nan 8.250 nan 0.000 0.491 29 G N 0.296 109.080 108.800 -0.027 0.000 3.279 29 G HA2 0.107 4.067 3.960 -0.000 0.000 0.230 29 G HA3 0.107 4.067 3.960 -0.000 0.000 0.230 29 G C 0.278 175.144 174.900 -0.056 0.000 1.230 29 G CA -0.181 44.895 45.100 -0.041 0.000 0.891 29 G HN 0.604 nan 8.290 nan 0.000 0.518 30 A N 0.877 123.672 122.820 -0.043 0.000 2.511 30 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 30 A C -0.487 177.027 177.584 -0.118 0.000 1.069 30 A CA -0.705 51.304 52.037 -0.047 0.000 0.763 30 A CB 0.752 19.753 19.000 0.001 0.000 1.001 30 A HN 0.192 nan 8.150 nan 0.000 0.498 31 P HA 0.062 nan 4.420 nan 0.000 0.220 31 P C -0.331 176.535 177.300 -0.723 0.000 1.152 31 P CA 1.090 63.836 63.100 -0.590 0.000 0.812 31 P CB 0.098 31.270 31.700 -0.879 0.000 0.792 32 F N -2.025 117.944 119.950 0.030 0.000 2.675 32 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 32 F C 0.199 176.024 175.800 0.042 0.000 1.106 32 F CA -1.120 56.905 58.000 0.042 0.000 0.970 32 F CB 1.388 40.407 39.000 0.033 0.000 1.385 32 F HN -0.509 nan 8.300 nan 0.000 0.489 33 R N 0.429 121.094 120.500 0.275 0.000 2.633 33 R HA 0.402 4.742 4.340 -0.000 0.000 0.255 33 R C -1.328 175.065 176.300 0.155 0.000 1.106 33 R CA -0.896 55.301 56.100 0.162 0.000 0.959 33 R CB 1.770 32.114 30.300 0.074 0.000 1.259 33 R HN 0.848 nan 8.270 nan 0.000 0.453 34 R N 1.781 122.371 120.500 0.149 0.000 2.577 34 R HA 0.814 5.154 4.340 -0.000 0.000 0.269 34 R C -0.502 175.821 176.300 0.038 0.000 1.084 34 R CA -0.233 55.944 56.100 0.129 0.000 1.163 34 R CB 1.376 31.701 30.300 0.042 0.000 1.100 34 R HN 0.601 nan 8.270 nan 0.000 0.547 35 G N 0.258 109.067 108.800 0.015 0.000 2.616 35 G HA2 0.390 4.350 3.960 -0.000 0.000 0.294 35 G HA3 0.390 4.350 3.960 -0.000 0.000 0.294 35 G C -1.614 173.284 174.900 -0.004 0.000 1.489 35 G CA -0.861 44.237 45.100 -0.002 0.000 0.836 35 G HN 0.448 nan 8.290 nan 0.000 0.527 36 V N 0.299 120.209 119.914 -0.006 0.000 2.509 36 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 36 V C 0.742 176.862 176.094 0.043 0.000 1.047 36 V CA -0.679 61.628 62.300 0.011 0.000 0.952 36 V CB 1.169 32.989 31.823 -0.006 0.000 0.988 36 V HN 0.954 nan 8.190 nan 0.000 0.469 37 C N 3.757 123.099 119.300 0.070 0.000 2.656 37 C HA 0.467 4.927 4.460 -0.000 0.000 0.391 37 C C 1.697 176.762 174.990 0.124 0.000 1.300 37 C CA -0.036 59.030 59.018 0.081 0.000 2.302 37 C CB 0.400 28.184 27.740 0.073 0.000 2.655 37 C HN 1.089 nan 8.230 nan 0.000 0.656 38 T N -0.099 114.514 114.554 0.099 0.000 3.400 38 T HA 0.163 4.513 4.350 -0.000 0.000 0.228 38 T C -0.087 174.657 174.700 0.073 0.000 0.992 38 T CA 0.105 62.278 62.100 0.122 0.000 1.222 38 T CB -0.097 68.823 68.868 0.086 0.000 1.236 38 T HN 0.424 nan 8.240 nan 0.000 0.357 39 V N 2.759 122.704 119.914 0.051 0.000 2.495 39 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 39 V C -0.781 175.334 176.094 0.034 0.000 1.031 39 V CA -0.808 61.512 62.300 0.033 0.000 0.871 39 V CB 1.951 33.794 31.823 0.033 0.000 0.988 39 V HN 0.281 nan 8.190 nan 0.000 0.432 40 V N 6.182 126.115 119.914 0.032 0.000 2.257 40 V HA 0.423 4.543 4.120 -0.000 0.000 0.269 40 V C 0.577 176.698 176.094 0.045 0.000 1.040 40 V CA -0.479 61.849 62.300 0.048 0.000 0.813 40 V CB 0.447 32.319 31.823 0.081 0.000 1.065 40 V HN 0.812 nan 8.190 nan 0.000 0.457 41 R N 2.065 122.587 120.500 0.037 0.000 2.562 41 R HA 0.659 4.999 4.340 -0.000 0.000 0.217 41 R C -0.243 176.080 176.300 0.038 0.000 1.234 41 R CA -0.399 55.722 56.100 0.035 0.000 1.027 41 R CB 0.459 30.779 30.300 0.033 0.000 1.525 41 R HN 0.505 nan 8.270 nan 0.000 0.527 42 T N 0.931 115.507 114.554 0.036 0.000 3.233 42 T HA 0.183 4.533 4.350 -0.000 0.000 0.324 42 T C -0.746 173.978 174.700 0.040 0.000 0.992 42 T CA -0.478 61.645 62.100 0.039 0.000 1.414 42 T CB 0.789 69.680 68.868 0.037 0.000 0.935 42 T HN 0.131 nan 8.240 nan 0.000 0.544 43 V N 3.338 123.280 119.914 0.047 0.000 2.811 43 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 43 V C 1.235 177.354 176.094 0.041 0.000 1.063 43 V CA -0.448 61.878 62.300 0.043 0.000 1.088 43 V CB 0.952 32.803 31.823 0.048 0.000 0.982 43 V HN 0.898 nan 8.190 nan 0.000 0.485 44 T N 3.186 117.759 114.554 0.030 0.000 2.882 44 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 44 T C -2.249 172.463 174.700 0.020 0.000 0.992 44 T CA -1.674 60.441 62.100 0.026 0.000 1.076 44 T CB 1.220 70.100 68.868 0.020 0.000 0.961 44 T HN 0.490 nan 8.240 nan 0.000 0.490 45 P HA 0.132 nan 4.420 nan 0.000 0.275 45 P C 0.716 178.017 177.300 0.003 0.000 1.262 45 P CA -0.525 62.580 63.100 0.007 0.000 0.834 45 P CB 0.546 32.251 31.700 0.008 0.000 1.098 46 K N 0.010 120.408 120.400 -0.004 0.000 3.031 46 K HA 0.064 4.384 4.320 -0.000 0.000 0.165 46 K C 1.534 178.133 176.600 -0.001 0.000 1.137 46 K CA 0.672 56.956 56.287 -0.004 0.000 1.375 46 K CB -0.164 32.330 32.500 -0.010 0.000 1.914 46 K HN 0.152 nan 8.250 nan 0.000 0.490 47 K N -0.130 120.268 120.400 -0.002 0.000 2.161 47 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 47 K C -0.650 175.950 176.600 0.000 0.000 1.035 47 K CA 0.287 56.573 56.287 -0.001 0.000 0.970 47 K CB -0.764 31.735 32.500 -0.001 0.000 0.866 47 K HN 0.231 nan 8.250 nan 0.000 0.461 48 P HA -0.052 nan 4.420 nan 0.000 0.212 48 P C -0.208 177.093 177.300 0.002 0.000 1.179 48 P CA 0.806 63.906 63.100 0.000 0.000 0.898 48 P CB 0.026 31.726 31.700 -0.001 0.000 0.775 49 N N 0.480 119.180 118.700 0.001 0.000 2.529 49 N HA 0.255 4.995 4.740 -0.000 0.000 0.278 49 N C -0.083 175.430 175.510 0.006 0.000 1.146 49 N CA 0.293 53.345 53.050 0.004 0.000 0.980 49 N CB 0.904 39.393 38.487 0.004 0.000 1.124 49 N HN 0.163 nan 8.380 nan 0.000 0.458 50 S N -0.138 115.568 115.700 0.010 0.000 2.549 50 S HA 0.926 5.396 4.470 -0.000 0.000 0.280 50 S C -0.606 174.004 174.600 0.017 0.000 1.109 50 S CA -0.491 57.717 58.200 0.013 0.000 0.905 50 S CB 2.485 65.691 63.200 0.011 0.000 1.081 50 S HN 0.845 nan 8.310 nan 0.000 0.477 51 A N 1.241 124.073 122.820 0.021 0.000 3.092 51 A HA 0.592 4.912 4.320 -0.000 0.000 0.281 51 A C -2.334 175.268 177.584 0.030 0.000 1.016 51 A CA -0.788 51.264 52.037 0.026 0.000 0.556 51 A CB -0.154 18.865 19.000 0.032 0.000 1.597 51 A HN 1.155 nan 8.150 nan 0.000 0.752 52 L N 0.453 121.699 121.223 0.038 0.000 2.457 52 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 52 L C -0.397 176.507 176.870 0.056 0.000 0.979 52 L CA -0.444 54.420 54.840 0.041 0.000 0.857 52 L CB 1.839 43.918 42.059 0.033 0.000 1.213 52 L HN 0.641 nan 8.230 nan 0.000 0.418 53 R N 1.665 122.210 120.500 0.074 0.000 2.486 53 R HA 0.514 4.854 4.340 -0.000 0.000 0.286 53 R C -0.748 175.594 176.300 0.070 0.000 0.999 53 R CA -0.744 55.425 56.100 0.116 0.000 0.993 53 R CB 0.938 31.363 30.300 0.208 0.000 1.084 53 R HN 0.178 nan 8.270 nan 0.000 0.487 54 K N 1.203 121.600 120.400 -0.005 0.000 2.248 54 K HA 0.420 4.740 4.320 -0.000 0.000 0.281 54 K C -0.840 175.656 176.600 -0.173 0.000 1.054 54 K CA -0.278 55.941 56.287 -0.113 0.000 0.903 54 K CB 1.182 33.540 32.500 -0.238 0.000 1.077 54 K HN 0.249 nan 8.250 nan 0.000 0.474 55 V N 0.543 120.413 119.914 -0.073 0.000 3.102 55 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 55 V C -0.816 175.260 176.094 -0.030 0.000 1.135 55 V CA -1.285 60.995 62.300 -0.033 0.000 1.022 55 V CB 2.125 33.981 31.823 0.055 0.000 1.056 55 V HN 0.750 nan 8.190 nan 0.000 0.436 56 A N 1.365 124.180 122.820 -0.008 0.000 2.515 56 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 56 A C -1.085 176.520 177.584 0.035 0.000 1.059 56 A CA -0.804 51.242 52.037 0.014 0.000 0.698 56 A CB 1.887 20.889 19.000 0.003 0.000 1.289 56 A HN 0.576 nan 8.150 nan 0.000 0.404 57 K N 0.768 121.192 120.400 0.040 0.000 2.205 57 K HA 0.613 4.933 4.320 -0.000 0.000 0.279 57 K C -0.971 175.653 176.600 0.040 0.000 1.027 57 K CA -0.234 56.079 56.287 0.043 0.000 0.932 57 K CB 1.540 34.067 32.500 0.045 0.000 1.032 57 K HN 0.472 nan 8.250 nan 0.000 0.466 58 V N 2.858 122.790 119.914 0.030 0.000 2.668 58 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 58 V C -0.370 175.730 176.094 0.012 0.000 1.071 58 V CA -1.012 61.300 62.300 0.020 0.000 0.894 58 V CB 1.992 33.819 31.823 0.008 0.000 1.008 58 V HN 0.618 nan 8.190 nan 0.000 0.425 59 R N 4.403 124.912 120.500 0.015 0.000 2.202 59 R HA 0.579 4.919 4.340 -0.000 0.000 0.334 59 R C -0.805 175.500 176.300 0.010 0.000 1.036 59 R CA -0.368 55.740 56.100 0.013 0.000 0.878 59 R CB 0.510 30.814 30.300 0.006 0.000 1.067 59 R HN 0.543 nan 8.270 nan 0.000 0.457 60 L N 3.179 124.416 121.223 0.023 0.000 2.421 60 L HA 0.240 4.580 4.340 -0.000 0.000 0.263 60 L C 1.796 178.687 176.870 0.035 0.000 1.122 60 L CA 0.105 54.959 54.840 0.024 0.000 0.804 60 L CB 1.262 43.333 42.059 0.020 0.000 1.150 60 L HN 0.897 nan 8.230 nan 0.000 0.457 61 T N -3.098 111.471 114.554 0.026 0.000 2.962 61 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 61 T C 1.607 176.337 174.700 0.049 0.000 1.088 61 T CA 1.175 63.290 62.100 0.025 0.000 1.127 61 T CB -0.174 68.704 68.868 0.018 0.000 0.883 61 T HN 0.646 nan 8.240 nan 0.000 0.493 62 S N 0.942 116.689 115.700 0.078 0.000 2.461 62 S HA 0.363 4.833 4.470 -0.000 0.000 0.228 62 S C 1.768 176.485 174.600 0.195 0.000 1.005 62 S CA 0.326 58.605 58.200 0.132 0.000 0.942 62 S CB -0.751 62.525 63.200 0.127 0.000 0.776 62 S HN 1.470 nan 8.310 nan 0.000 0.514 63 G N 0.097 108.993 108.800 0.161 0.000 2.288 63 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.205 63 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.205 63 G C -0.558 174.371 174.900 0.048 0.000 1.071 63 G CA -0.297 44.849 45.100 0.078 0.000 0.788 63 G HN 0.457 nan 8.290 nan 0.000 0.491 64 Y N -0.262 120.022 120.300 -0.027 0.000 2.425 64 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 64 Y C 0.224 176.102 175.900 -0.037 0.000 0.969 64 Y CA -1.205 56.879 58.100 -0.027 0.000 1.052 64 Y CB 1.799 40.237 38.460 -0.036 0.000 1.215 64 Y HN 0.221 nan 8.280 nan 0.000 0.451 65 E N 2.717 122.974 120.200 0.094 0.000 2.130 65 E HA 0.510 4.860 4.350 -0.000 0.000 0.284 65 E C -0.749 175.895 176.600 0.073 0.000 1.018 65 E CA -0.531 55.904 56.400 0.057 0.000 0.817 65 E CB 0.995 30.713 29.700 0.030 0.000 1.078 65 E HN 0.418 nan 8.360 nan 0.000 0.396 66 V N -0.190 119.747 119.914 0.039 0.000 3.141 66 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 66 V C -0.357 175.772 176.094 0.058 0.000 1.157 66 V CA -0.921 61.406 62.300 0.045 0.000 1.041 66 V CB 2.351 34.133 31.823 -0.069 0.000 1.071 66 V HN 0.496 nan 8.190 nan 0.000 0.441 67 T N 2.225 116.847 114.554 0.113 0.000 2.788 67 T HA 0.815 5.165 4.350 -0.000 0.000 0.296 67 T C -0.052 174.743 174.700 0.159 0.000 1.009 67 T CA 0.216 62.384 62.100 0.113 0.000 0.949 67 T CB 0.903 69.836 68.868 0.109 0.000 0.946 67 T HN 1.356 nan 8.240 nan 0.000 0.453 68 A N 3.224 126.115 122.820 0.118 0.000 2.324 68 A HA 0.719 5.039 4.320 -0.000 0.000 0.330 68 A C -1.151 176.486 177.584 0.088 0.000 1.165 68 A CA -0.745 51.375 52.037 0.137 0.000 0.813 68 A CB 0.778 19.837 19.000 0.098 0.000 1.197 68 A HN 0.803 nan 8.150 nan 0.000 0.484 69 Y N 1.792 122.008 120.300 -0.141 0.000 2.310 69 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 69 Y C -0.457 175.277 175.900 -0.277 0.000 1.151 69 Y CA -0.805 57.123 58.100 -0.287 0.000 1.195 69 Y CB 0.935 39.075 38.460 -0.533 0.000 1.210 69 Y HN 0.519 nan 8.280 nan 0.000 0.483 70 I N 8.652 128.688 120.570 -0.890 0.000 2.382 70 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 70 I C -2.459 173.099 176.117 -0.931 0.000 1.007 70 I CA -2.029 58.849 61.300 -0.703 0.000 1.142 70 I CB 1.346 38.972 38.000 -0.624 0.000 1.289 70 I HN 0.449 nan 8.210 nan 0.000 0.453 71 P HA 0.587 nan 4.420 nan 0.000 0.280 71 P C -0.027 177.278 177.300 0.008 0.000 1.272 71 P CA -0.051 62.994 63.100 -0.092 0.000 0.819 71 P CB 1.822 33.715 31.700 0.321 0.000 1.122 72 G N 0.859 109.665 108.800 0.009 0.000 2.587 72 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 72 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 72 G C 0.358 175.201 174.900 -0.094 0.000 1.236 72 G CA -0.549 44.471 45.100 -0.134 0.000 0.820 72 G HN 0.415 nan 8.290 nan 0.000 0.645 73 E N 0.014 120.148 120.200 -0.110 0.000 2.510 73 E HA 0.241 4.591 4.350 -0.000 0.000 0.202 73 E C 1.309 177.901 176.600 -0.013 0.000 1.072 73 E CA 1.599 57.965 56.400 -0.057 0.000 0.883 73 E CB -0.128 29.533 29.700 -0.065 0.000 0.818 73 E HN 1.957 nan 8.360 nan 0.000 0.548 74 G N 1.064 109.872 108.800 0.013 0.000 2.306 74 G HA2 0.067 4.027 3.960 -0.000 0.000 0.340 74 G HA3 0.067 4.027 3.960 -0.000 0.000 0.340 74 G C -0.525 174.459 174.900 0.140 0.000 1.630 74 G CA -0.594 44.567 45.100 0.102 0.000 0.937 74 G HN 0.162 nan 8.290 nan 0.000 0.693 75 H N 0.006 119.046 119.070 -0.050 0.000 3.330 75 H HA 0.804 5.359 4.556 -0.000 0.000 0.229 75 H C 0.291 175.602 175.328 -0.029 0.000 1.635 75 H CA -0.397 55.629 56.048 -0.038 0.000 1.676 75 H CB 1.040 30.776 29.762 -0.043 0.000 1.440 75 H HN 0.880 nan 8.280 nan 0.000 0.967 76 N N -0.191 118.384 118.700 -0.209 0.000 2.604 76 N HA 0.143 4.883 4.740 -0.000 0.000 0.284 76 N C -1.494 173.938 175.510 -0.130 0.000 1.716 76 N CA -0.302 52.599 53.050 -0.248 0.000 0.859 76 N CB -0.696 37.730 38.487 -0.101 0.000 1.403 76 N HN 0.444 nan 8.380 nan 0.000 0.501 77 L N 0.757 121.923 121.223 -0.094 0.000 2.259 77 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 77 L C 0.610 177.494 176.870 0.022 0.000 1.051 77 L CA -0.349 54.554 54.840 0.106 0.000 0.824 77 L CB 0.920 43.182 42.059 0.340 0.000 1.206 77 L HN 0.192 nan 8.230 nan 0.000 0.429 78 Q N 1.361 121.156 119.800 -0.009 0.000 2.316 78 Q HA 0.049 4.389 4.340 -0.000 0.000 0.215 78 Q C 0.967 176.939 176.000 -0.047 0.000 1.020 78 Q CA -0.358 55.420 55.803 -0.042 0.000 0.970 78 Q CB 1.390 30.095 28.738 -0.054 0.000 1.187 78 Q HN 0.543 nan 8.270 nan 0.000 0.546 79 E N 0.043 120.163 120.200 -0.133 0.000 2.136 79 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 79 E C 0.349 176.799 176.600 -0.250 0.000 1.019 79 E CA 1.441 57.681 56.400 -0.266 0.000 0.819 79 E CB 0.163 29.569 29.700 -0.490 0.000 0.739 79 E HN 0.451 nan 8.360 nan 0.000 0.458 80 H N -0.751 118.323 119.070 0.005 0.000 2.575 80 H HA 0.294 4.850 4.556 -0.000 0.000 0.256 80 H C -0.569 174.759 175.328 -0.001 0.000 1.162 80 H CA -0.242 55.806 56.048 0.001 0.000 0.969 80 H CB 0.424 30.184 29.762 -0.005 0.000 1.796 80 H HN -0.078 nan 8.280 nan 0.000 0.607 81 S N 0.718 116.476 115.700 0.096 0.000 2.576 81 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 81 S C 0.843 175.476 174.600 0.055 0.000 1.339 81 S CA -0.517 57.722 58.200 0.065 0.000 1.039 81 S CB 1.996 65.230 63.200 0.056 0.000 0.902 81 S HN 0.002 nan 8.310 nan 0.000 0.516 82 V N 2.875 122.807 119.914 0.029 0.000 2.686 82 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 82 V C 0.360 176.501 176.094 0.078 0.000 1.057 82 V CA -0.142 62.153 62.300 -0.009 0.000 1.012 82 V CB 1.560 33.299 31.823 -0.141 0.000 1.006 82 V HN 0.698 nan 8.190 nan 0.000 0.477 83 V N 4.333 124.317 119.914 0.116 0.000 3.112 83 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 83 V C -1.801 174.476 176.094 0.304 0.000 1.364 83 V CA -0.651 61.773 62.300 0.206 0.000 1.058 83 V CB 2.462 34.353 31.823 0.114 0.000 1.079 83 V HN 0.666 nan 8.190 nan 0.000 0.463 84 L N 1.736 123.074 121.223 0.192 0.000 2.401 84 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 84 L C -0.939 176.000 176.870 0.114 0.000 0.991 84 L CA -0.128 54.797 54.840 0.141 0.000 0.818 84 L CB 1.849 43.877 42.059 -0.053 0.000 1.321 84 L HN 0.567 nan 8.230 nan 0.000 0.413 85 I N 3.846 124.518 120.570 0.170 0.000 2.474 85 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 85 I C 0.510 176.870 176.117 0.405 0.000 1.005 85 I CA -0.485 60.955 61.300 0.233 0.000 1.113 85 I CB 2.036 40.133 38.000 0.160 0.000 1.289 85 I HN 0.742 nan 8.210 nan 0.000 0.436 86 R N 3.928 124.673 120.500 0.409 0.000 2.342 86 R HA 0.484 4.824 4.340 -0.000 0.000 0.204 86 R C 0.546 176.982 176.300 0.226 0.000 0.882 86 R CA 0.249 56.605 56.100 0.428 0.000 1.041 86 R CB 0.552 31.109 30.300 0.429 0.000 1.188 86 R HN 0.741 nan 8.270 nan 0.000 0.598 87 G N -0.217 108.755 108.800 0.287 0.000 2.999 87 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 87 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 87 G C -0.126 174.759 174.900 -0.026 0.000 1.057 87 G CA -0.513 44.679 45.100 0.154 0.000 0.784 87 G HN 0.846 nan 8.290 nan 0.000 0.575 88 G N 1.818 110.590 108.800 -0.046 0.000 1.788 88 G HA2 0.582 4.542 3.960 -0.000 0.000 0.267 88 G HA3 0.582 4.542 3.960 -0.000 0.000 0.267 88 G C -0.150 174.762 174.900 0.019 0.000 1.786 88 G CA -0.334 44.694 45.100 -0.119 0.000 0.915 88 G HN 0.772 nan 8.290 nan 0.000 0.625 89 R N -0.106 120.359 120.500 -0.060 0.000 2.861 89 R HA 0.393 4.733 4.340 -0.000 0.000 0.268 89 R C -0.025 176.273 176.300 -0.004 0.000 1.027 89 R CA -0.108 55.967 56.100 -0.041 0.000 1.163 89 R CB 0.831 31.083 30.300 -0.079 0.000 1.060 89 R HN 0.246 nan 8.270 nan 0.000 0.483 90 V N 2.574 122.460 119.914 -0.045 0.000 2.378 90 V HA 0.052 4.172 4.120 -0.000 0.000 0.288 90 V C 0.950 176.991 176.094 -0.089 0.000 1.016 90 V CA -0.590 61.646 62.300 -0.107 0.000 0.840 90 V CB 1.345 33.005 31.823 -0.271 0.000 0.994 90 V HN 0.735 nan 8.190 nan 0.000 0.431 91 K N 4.601 124.958 120.400 -0.071 0.000 2.015 91 K HA -0.242 4.078 4.320 -0.000 0.000 0.220 91 K C 1.523 178.093 176.600 -0.050 0.000 1.055 91 K CA 2.764 59.020 56.287 -0.053 0.000 0.951 91 K CB -0.161 32.314 32.500 -0.042 0.000 0.725 91 K HN 0.856 nan 8.250 nan 0.000 0.449 92 D N -0.227 120.138 120.400 -0.057 0.000 2.328 92 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 92 D C -0.168 176.104 176.300 -0.047 0.000 1.066 92 D CA 0.227 54.200 54.000 -0.044 0.000 0.861 92 D CB -0.067 40.713 40.800 -0.034 0.000 0.912 92 D HN 0.263 nan 8.370 nan 0.000 0.521 93 L N 1.242 122.424 121.223 -0.068 0.000 2.366 93 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 93 L C -2.506 174.344 176.870 -0.033 0.000 1.010 93 L CA -1.952 52.856 54.840 -0.053 0.000 0.879 93 L CB 1.924 43.930 42.059 -0.088 0.000 1.228 93 L HN -0.315 nan 8.230 nan 0.000 0.439 94 P HA 0.107 nan 4.420 nan 0.000 0.269 94 P C 0.936 178.243 177.300 0.012 0.000 1.215 94 P CA 0.443 63.541 63.100 -0.003 0.000 0.780 94 P CB 0.844 32.545 31.700 0.002 0.000 0.898 95 G N 0.740 109.551 108.800 0.018 0.000 2.220 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.269 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.269 95 G C 0.105 175.043 174.900 0.064 0.000 0.977 95 G CA 0.156 45.281 45.100 0.042 0.000 0.634 95 G HN 0.519 nan 8.290 nan 0.000 0.539 96 V N 1.408 121.348 119.914 0.043 0.000 2.258 96 V HA 0.341 4.461 4.120 -0.000 0.000 0.258 96 V C 1.470 177.584 176.094 0.035 0.000 1.121 96 V CA 0.118 62.457 62.300 0.066 0.000 0.942 96 V CB 0.628 32.468 31.823 0.029 0.000 1.170 96 V HN 0.423 nan 8.190 nan 0.000 0.487 97 R N 1.976 122.491 120.500 0.024 0.000 2.300 97 R HA 0.219 4.559 4.340 -0.000 0.000 0.199 97 R C -0.232 175.798 176.300 -0.449 0.000 0.920 97 R CA 0.518 56.468 56.100 -0.251 0.000 1.046 97 R CB 0.296 30.325 30.300 -0.451 0.000 0.984 97 R HN 0.580 nan 8.270 nan 0.000 0.493 98 Y N -1.568 118.806 120.300 0.123 0.000 2.805 98 Y HA 0.463 5.013 4.550 -0.000 0.000 0.321 98 Y C 0.047 176.127 175.900 0.300 0.000 1.203 98 Y CA -1.137 57.071 58.100 0.179 0.000 1.165 98 Y CB 0.884 39.418 38.460 0.122 0.000 1.371 98 Y HN -0.186 nan 8.280 nan 0.000 0.564 99 H N -1.046 118.210 119.070 0.309 0.000 2.990 99 H HA 0.593 5.149 4.556 -0.000 0.000 0.343 99 H C -1.533 173.901 175.328 0.176 0.000 1.270 99 H CA -0.770 55.416 56.048 0.229 0.000 1.118 99 H CB 1.666 31.541 29.762 0.188 0.000 1.861 99 H HN 0.406 nan 8.280 nan 0.000 0.544 100 I N 1.823 122.533 120.570 0.233 0.000 2.378 100 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 100 I C -0.372 175.807 176.117 0.103 0.000 0.992 100 I CA -1.009 60.369 61.300 0.130 0.000 1.154 100 I CB 1.642 39.668 38.000 0.043 0.000 1.315 100 I HN 0.175 nan 8.210 nan 0.000 0.448 101 V N 7.239 127.182 119.914 0.048 0.000 2.397 101 V HA 0.169 4.289 4.120 -0.000 0.000 0.262 101 V C 0.720 176.789 176.094 -0.041 0.000 1.047 101 V CA -0.390 61.885 62.300 -0.042 0.000 1.003 101 V CB -0.436 31.268 31.823 -0.197 0.000 1.037 101 V HN 0.642 nan 8.190 nan 0.000 0.480 102 R N 3.592 124.088 120.500 -0.007 0.000 2.347 102 R HA 0.485 4.825 4.340 -0.000 0.000 0.304 102 R C 1.271 177.564 176.300 -0.012 0.000 1.072 102 R CA 0.649 56.762 56.100 0.022 0.000 0.980 102 R CB 0.829 31.189 30.300 0.099 0.000 0.986 102 R HN 1.052 nan 8.270 nan 0.000 0.448 103 G N 1.465 110.254 108.800 -0.018 0.000 2.231 103 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 103 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 103 G C -0.161 174.685 174.900 -0.091 0.000 0.996 103 G CA -0.350 44.727 45.100 -0.038 0.000 0.645 103 G HN 0.431 nan 8.290 nan 0.000 0.498 104 V N 1.167 120.990 119.914 -0.152 0.000 2.547 104 V HA 0.779 4.899 4.120 -0.000 0.000 0.299 104 V C 0.791 176.762 176.094 -0.205 0.000 1.040 104 V CA -0.258 61.860 62.300 -0.303 0.000 0.913 104 V CB 0.603 32.100 31.823 -0.543 0.000 0.992 104 V HN 0.592 nan 8.190 nan 0.000 0.449 105 Y N 0.904 121.188 120.300 -0.026 0.000 2.925 105 Y HA -0.305 4.245 4.550 -0.000 0.000 0.464 105 Y C 1.103 177.000 175.900 -0.004 0.000 1.216 105 Y CA 0.390 58.482 58.100 -0.013 0.000 2.433 105 Y CB -0.741 37.712 38.460 -0.011 0.000 1.252 105 Y HN 0.621 nan 8.280 nan 0.000 0.636 106 D N 1.262 121.795 120.400 0.222 0.000 2.324 106 D HA 0.305 4.945 4.640 -0.000 0.000 0.235 106 D C 0.095 176.450 176.300 0.091 0.000 1.095 106 D CA 1.076 55.143 54.000 0.112 0.000 0.871 106 D CB -0.258 40.587 40.800 0.075 0.000 0.906 106 D HN 0.540 nan 8.370 nan 0.000 0.522 107 A N 0.490 123.371 122.820 0.101 0.000 2.292 107 A HA 0.695 5.015 4.320 -0.000 0.000 0.319 107 A C 0.150 177.766 177.584 0.052 0.000 1.206 107 A CA -0.546 51.538 52.037 0.078 0.000 0.835 107 A CB 1.230 20.279 19.000 0.081 0.000 1.164 107 A HN 0.131 nan 8.150 nan 0.000 0.505 108 A N 1.584 124.434 122.820 0.051 0.000 2.248 108 A HA 0.830 5.150 4.320 -0.000 0.000 0.316 108 A C 0.605 178.216 177.584 0.045 0.000 1.101 108 A CA -0.048 52.011 52.037 0.037 0.000 0.875 108 A CB 0.593 19.609 19.000 0.028 0.000 1.207 108 A HN 1.627 nan 8.150 nan 0.000 0.504 109 G N -0.904 107.919 108.800 0.038 0.000 2.412 109 G HA2 0.502 4.462 3.960 -0.000 0.000 0.318 109 G HA3 0.502 4.462 3.960 -0.000 0.000 0.318 109 G C -0.170 174.756 174.900 0.043 0.000 1.146 109 G CA -0.414 44.720 45.100 0.056 0.000 0.882 109 G HN 0.760 nan 8.290 nan 0.000 0.501 110 V N 0.879 120.819 119.914 0.044 0.000 3.032 110 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 110 V C 0.704 176.792 176.094 -0.011 0.000 1.097 110 V CA 0.300 62.596 62.300 -0.008 0.000 1.191 110 V CB 0.604 32.373 31.823 -0.090 0.000 0.964 110 V HN 0.640 nan 8.190 nan 0.000 0.494 111 K N 2.013 122.400 120.400 -0.021 0.000 2.123 111 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 111 K C 0.020 176.605 176.600 -0.026 0.000 0.960 111 K CA -0.550 55.726 56.287 -0.017 0.000 0.872 111 K CB 0.804 33.295 32.500 -0.016 0.000 1.079 111 K HN 0.779 nan 8.250 nan 0.000 0.440 112 D N 0.807 121.196 120.400 -0.019 0.000 3.041 112 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 112 D C -0.384 175.900 176.300 -0.027 0.000 1.157 112 D CA 0.904 54.892 54.000 -0.020 0.000 0.876 112 D CB -0.278 40.509 40.800 -0.023 0.000 1.107 112 D HN 0.369 nan 8.370 nan 0.000 0.422 113 R N 0.657 121.141 120.500 -0.028 0.000 2.340 113 R HA 0.238 4.579 4.340 -0.000 0.000 0.300 113 R C 1.131 177.428 176.300 -0.005 0.000 1.069 113 R CA 0.192 56.272 56.100 -0.032 0.000 0.984 113 R CB 0.711 30.991 30.300 -0.032 0.000 1.003 113 R HN 0.145 nan 8.270 nan 0.000 0.459 114 K N 2.427 122.826 120.400 -0.002 0.000 2.619 114 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 114 K C 0.265 176.877 176.600 0.019 0.000 1.090 114 K CA -0.281 56.011 56.287 0.009 0.000 1.063 114 K CB 1.003 33.505 32.500 0.003 0.000 0.810 114 K HN 0.286 nan 8.250 nan 0.000 0.506 115 K N 0.282 120.701 120.400 0.032 0.000 3.791 115 K HA 0.246 4.566 4.320 -0.000 0.000 0.307 115 K C 0.163 176.812 176.600 0.080 0.000 1.022 115 K CA -0.341 55.975 56.287 0.048 0.000 1.527 115 K CB -0.209 32.318 32.500 0.045 0.000 3.340 115 K HN -0.253 nan 8.250 nan 0.000 1.013 116 S N 3.373 119.149 115.700 0.126 0.000 3.716 116 S HA 0.106 4.576 4.470 -0.000 0.000 0.254 116 S C 1.121 175.847 174.600 0.211 0.000 1.209 116 S CA 0.110 58.405 58.200 0.159 0.000 1.026 116 S CB -0.321 63.010 63.200 0.219 0.000 1.625 116 S HN 0.222 nan 8.310 nan 0.000 0.500 117 R N 1.305 121.881 120.500 0.126 0.000 2.062 117 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 117 R C 2.634 178.979 176.300 0.074 0.000 1.128 117 R CA 1.096 57.266 56.100 0.118 0.000 0.960 117 R CB -0.584 29.756 30.300 0.067 0.000 0.855 117 R HN 0.549 nan 8.270 nan 0.000 0.432 118 S N 0.830 116.550 115.700 0.033 0.000 2.414 118 S HA -0.202 4.268 4.470 -0.000 0.000 0.241 118 S C 0.537 175.113 174.600 -0.040 0.000 1.079 118 S CA 1.544 59.743 58.200 -0.003 0.000 1.087 118 S CB -0.034 63.161 63.200 -0.008 0.000 0.927 118 S HN 0.202 nan 8.310 nan 0.000 0.456 119 K N -1.389 118.959 120.400 -0.087 0.000 2.095 119 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 119 K C -0.082 176.367 176.600 -0.252 0.000 0.977 119 K CA -0.251 55.871 56.287 -0.275 0.000 0.900 119 K CB 0.667 32.864 32.500 -0.505 0.000 1.060 119 K HN 0.375 nan 8.250 nan 0.000 0.449 120 Y N -0.435 119.874 120.300 0.015 0.000 4.745 120 Y HA -0.270 4.280 4.550 -0.000 0.000 0.295 120 Y C 1.000 176.898 175.900 -0.005 0.000 0.956 120 Y CA 0.541 58.648 58.100 0.011 0.000 1.684 120 Y CB -1.534 36.934 38.460 0.014 0.000 1.002 120 Y HN 1.012 nan 8.280 nan 0.000 0.430 121 G N 1.148 109.992 108.800 0.072 0.000 2.249 121 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 121 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 121 G C 0.453 175.381 174.900 0.047 0.000 1.036 121 G CA 1.272 46.391 45.100 0.030 0.000 0.824 121 G HN 1.084 nan 8.290 nan 0.000 0.504 122 T N -2.909 111.690 114.554 0.075 0.000 3.332 122 T HA 0.682 5.032 4.350 -0.000 0.000 0.367 122 T C 0.289 175.007 174.700 0.029 0.000 1.244 122 T CA 0.360 62.491 62.100 0.052 0.000 0.977 122 T CB 1.306 70.209 68.868 0.059 0.000 1.784 122 T HN 0.247 nan 8.240 nan 0.000 0.553 123 K N -0.016 120.398 120.400 0.023 0.000 2.546 123 K HA 0.352 4.672 4.320 -0.000 0.000 0.264 123 K C -1.232 175.376 176.600 0.013 0.000 0.937 123 K CA -0.962 55.333 56.287 0.013 0.000 0.833 123 K CB 2.147 34.652 32.500 0.007 0.000 1.378 123 K HN 0.626 nan 8.250 nan 0.000 0.432 124 K N 4.003 124.409 120.400 0.011 0.000 2.319 124 K HA 0.027 4.347 4.320 -0.000 0.000 0.277 124 K C -1.947 174.658 176.600 0.008 0.000 1.111 124 K CA -0.682 55.611 56.287 0.010 0.000 1.093 124 K CB -0.172 32.332 32.500 0.007 0.000 0.910 124 K HN 0.199 nan 8.250 nan 0.000 0.452 125 P HA 0.001 nan 4.420 nan 0.000 0.264 125 P C -1.315 175.988 177.300 0.004 0.000 1.229 125 P CA -0.385 62.718 63.100 0.006 0.000 0.780 125 P CB 0.352 32.055 31.700 0.006 0.000 0.808 126 K N 3.322 123.724 120.400 0.003 0.000 2.351 126 K HA 0.073 4.393 4.320 -0.000 0.000 0.287 126 K C 0.818 177.419 176.600 0.002 0.000 1.068 126 K CA -0.152 56.137 56.287 0.003 0.000 0.998 126 K CB -0.229 32.272 32.500 0.002 0.000 0.968 126 K HN 0.503 nan 8.250 nan 0.000 0.464 127 E N 1.663 121.864 120.200 0.003 0.000 2.410 127 E HA 0.432 4.782 4.350 -0.000 0.000 0.255 127 E C -0.252 176.349 176.600 0.002 0.000 1.194 127 E CA -0.766 55.635 56.400 0.002 0.000 0.955 127 E CB 0.531 30.232 29.700 0.003 0.000 0.988 127 E HN 0.615 nan 8.360 nan 0.000 0.461 128 A N 0.000 122.821 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486