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 1voq_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 0.000 177.300 177.300 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 -2.328 112.226 114.554 0.000 0.000 2.430 6 T HA 0.297 4.647 4.350 0.000 0.000 0.149 6 T C 0.985 175.685 174.700 0.000 0.000 0.772 6 T CA -0.269 61.831 62.100 0.000 0.000 0.802 6 T CB 0.198 69.066 68.868 0.000 0.000 2.639 6 T HN -0.063 nan 8.240 nan 0.000 0.360 7 I N 1.696 122.266 120.570 0.000 0.000 2.703 7 I HA 0.315 4.485 4.170 0.000 0.000 0.259 7 I C 0.062 176.179 176.117 0.000 0.000 1.151 7 I CA 0.893 62.193 61.300 0.000 0.000 1.470 7 I CB -1.331 36.669 38.000 0.000 0.000 1.112 7 I HN 0.486 nan 8.210 nan 0.000 0.437 8 N N 0.784 119.485 118.700 0.000 0.000 2.673 8 N HA 0.209 4.949 4.740 0.000 0.000 0.265 8 N C -0.108 175.402 175.510 0.000 0.000 1.709 8 N CA -0.059 52.991 53.050 0.000 0.000 0.792 8 N CB 0.523 39.010 38.487 0.000 0.000 1.286 8 N HN 0.293 nan 8.380 nan 0.000 0.506 9 Q N -1.176 118.624 119.800 0.000 0.000 1.638 9 Q HA 0.160 4.500 4.340 0.000 0.000 0.156 9 Q C 0.014 176.014 176.000 0.000 0.000 0.781 9 Q CA -0.082 55.721 55.803 0.000 0.000 0.770 9 Q CB -0.613 28.125 28.738 0.000 0.000 1.217 9 Q HN 0.166 nan 8.270 nan 0.000 0.362 10 L N 0.476 121.699 121.223 0.000 0.000 2.450 10 L HA -0.071 4.269 4.340 0.000 0.000 0.224 10 L C 1.752 178.623 176.870 0.001 0.000 1.149 10 L CA 0.825 55.665 54.840 0.000 0.000 0.816 10 L CB -0.272 41.787 42.059 0.000 0.000 0.932 10 L HN 0.171 nan 8.230 nan 0.000 0.449 11 V N -0.988 118.926 119.914 0.001 0.000 2.575 11 V HA -0.084 4.036 4.120 0.000 0.000 0.242 11 V C 2.444 178.539 176.094 0.001 0.000 1.045 11 V CA 0.793 63.093 62.300 0.001 0.000 1.065 11 V CB -0.431 31.393 31.823 0.001 0.000 0.717 11 V HN 0.362 nan 8.190 nan 0.000 0.467 12 R N 1.028 121.528 120.500 0.001 0.000 2.133 12 R HA -0.262 4.078 4.340 0.000 0.000 0.245 12 R C 1.810 178.111 176.300 0.001 0.000 1.137 12 R CA 1.897 57.998 56.100 0.001 0.000 0.947 12 R CB -0.333 29.968 30.300 0.001 0.000 0.865 12 R HN 0.329 nan 8.270 nan 0.000 0.437 13 K N -1.252 119.148 120.400 0.001 0.000 2.438 13 K HA 0.204 4.524 4.320 0.000 0.000 0.206 13 K C 0.524 177.125 176.600 0.001 0.000 1.081 13 K CA 0.570 56.857 56.287 0.001 0.000 1.053 13 K CB 1.452 33.953 32.500 0.001 0.000 0.908 13 K HN 0.408 nan 8.250 nan 0.000 0.556 14 G N 1.659 110.459 108.800 0.001 0.000 2.611 14 G HA2 -0.303 3.657 3.960 0.000 0.000 0.301 14 G HA3 -0.303 3.657 3.960 0.000 0.000 0.301 14 G C -0.620 174.280 174.900 0.001 0.000 1.233 14 G CA -0.099 45.001 45.100 0.001 0.000 0.993 14 G HN 0.150 nan 8.290 nan 0.000 0.553 15 R N 0.863 121.364 120.500 0.001 0.000 2.629 15 R HA 0.342 4.682 4.340 0.000 0.000 0.275 15 R C 0.854 177.155 176.300 0.001 0.000 1.719 15 R CA 0.200 56.300 56.100 0.001 0.000 1.472 15 R CB 0.651 30.951 30.300 0.000 0.000 1.237 15 R HN 0.861 nan 8.270 nan 0.000 0.589 16 E N 2.648 122.848 120.200 0.001 0.000 2.010 16 E HA -0.134 4.216 4.350 0.000 0.000 0.246 16 E C -0.777 175.823 176.600 0.001 0.000 0.885 16 E CA 1.187 57.588 56.400 0.001 0.000 1.195 16 E CB 0.303 30.003 29.700 0.001 0.000 0.821 16 E HN 0.355 nan 8.360 nan 0.000 0.605 17 K N -0.833 119.567 120.400 0.000 0.000 3.381 17 K HA -0.018 4.302 4.320 0.000 0.000 1.032 17 K C -1.140 175.460 176.600 0.000 0.000 0.922 17 K CA 0.103 56.390 56.287 0.000 0.000 0.907 17 K CB -0.629 31.871 32.500 -0.000 0.000 3.324 17 K HN 0.254 nan 8.250 nan 0.000 0.168 18 V N 3.124 123.037 119.914 -0.000 0.000 2.902 18 V HA -0.186 3.934 4.120 0.000 0.000 0.297 18 V C 1.000 177.093 176.094 -0.000 0.000 1.230 18 V CA 0.731 63.031 62.300 -0.000 0.000 1.344 18 V CB -0.271 31.552 31.823 -0.001 0.000 0.889 18 V HN 0.560 nan 8.190 nan 0.000 0.515 19 R N 3.444 123.944 120.500 0.000 0.000 2.643 19 R HA 0.520 4.860 4.340 0.000 0.000 0.272 19 R C -0.451 175.850 176.300 0.000 0.000 0.995 19 R CA -1.023 55.078 56.100 0.001 0.000 1.032 19 R CB 1.247 31.548 30.300 0.002 0.000 1.126 19 R HN 0.568 nan 8.270 nan 0.000 0.505 20 K N 2.136 122.535 120.400 -0.001 0.000 2.297 20 K HA 0.126 4.446 4.320 0.000 0.000 0.286 20 K C 0.007 176.607 176.600 0.000 0.000 1.053 20 K CA 0.026 56.312 56.287 -0.002 0.000 0.940 20 K CB 1.016 33.514 32.500 -0.004 0.000 1.019 20 K HN 0.370 nan 8.250 nan 0.000 0.475 21 K N 0.369 120.769 120.400 0.000 0.000 2.727 21 K HA 0.150 4.470 4.320 0.000 0.000 0.299 21 K C 0.591 177.194 176.600 0.004 0.000 0.996 21 K CA -0.487 55.803 56.287 0.004 0.000 1.212 21 K CB 0.403 32.906 32.500 0.005 0.000 1.529 21 K HN 0.307 nan 8.250 nan 0.000 0.646 22 S N 0.332 116.038 115.700 0.010 0.000 2.457 22 S HA 0.125 4.595 4.470 0.000 0.000 0.237 22 S C 0.369 174.975 174.600 0.009 0.000 1.213 22 S CA -0.166 58.041 58.200 0.012 0.000 1.218 22 S CB -0.430 62.787 63.200 0.029 0.000 0.922 22 S HN 0.510 nan 8.310 nan 0.000 0.488 23 K N -0.054 120.333 120.400 -0.022 0.000 2.528 23 K HA -0.243 4.077 4.320 0.000 0.000 0.204 23 K C 0.122 176.692 176.600 -0.051 0.000 0.852 23 K CA 2.216 58.484 56.287 -0.031 0.000 0.955 23 K CB -0.743 31.737 32.500 -0.032 0.000 1.245 23 K HN 0.401 nan 8.250 nan 0.000 0.546 24 V N 2.386 122.261 119.914 -0.065 0.000 2.311 24 V HA 0.167 4.287 4.120 0.000 0.000 0.275 24 V C -2.305 173.723 176.094 -0.109 0.000 1.022 24 V CA -1.335 60.901 62.300 -0.107 0.000 0.830 24 V CB 1.046 32.803 31.823 -0.110 0.000 1.012 24 V HN 0.143 nan 8.190 nan 0.000 0.452 25 P HA 0.263 nan 4.420 nan 0.000 0.268 25 P C 0.449 177.717 177.300 -0.053 0.000 1.282 25 P CA 0.052 63.116 63.100 -0.060 0.000 0.880 25 P CB 0.991 32.699 31.700 0.013 0.000 0.971 26 A N 3.671 126.473 122.820 -0.031 0.000 2.345 26 A HA 0.186 4.506 4.320 0.000 0.000 0.225 26 A C 0.796 178.369 177.584 -0.018 0.000 1.243 26 A CA -0.200 51.825 52.037 -0.021 0.000 0.875 26 A CB -0.603 18.350 19.000 -0.077 0.000 0.929 26 A HN 0.520 nan 8.150 nan 0.000 0.502 27 L N -0.582 120.626 121.223 -0.025 0.000 3.533 27 L HA -0.198 4.142 4.340 0.000 0.000 0.477 27 L C -0.149 176.647 176.870 -0.124 0.000 1.306 27 L CA 1.046 55.794 54.840 -0.153 0.000 0.850 27 L CB -2.228 39.689 42.059 -0.237 0.000 1.654 27 L HN 0.644 nan 8.230 nan 0.000 0.863 28 K N 0.347 120.708 120.400 -0.064 0.000 5.728 28 K HA 0.020 4.340 4.320 0.000 0.000 0.427 28 K C 1.197 177.768 176.600 -0.048 0.000 1.056 28 K CA 0.946 57.210 56.287 -0.038 0.000 1.274 28 K CB -1.688 30.802 32.500 -0.016 0.000 1.831 28 K HN 1.613 nan 8.250 nan 0.000 0.384 29 G N 2.065 110.833 108.800 -0.053 0.000 2.574 29 G HA2 -0.116 3.844 3.960 0.000 0.000 0.282 29 G HA3 -0.116 3.844 3.960 0.000 0.000 0.282 29 G C 0.370 175.214 174.900 -0.093 0.000 1.257 29 G CA 0.670 45.733 45.100 -0.062 0.000 0.956 29 G HN 2.125 nan 8.290 nan 0.000 0.560 30 A N -1.109 121.666 122.820 -0.076 0.000 1.949 30 A HA 0.051 4.371 4.320 0.000 0.000 0.255 30 A C -0.603 176.855 177.584 -0.210 0.000 1.286 30 A CA 1.725 53.715 52.037 -0.078 0.000 0.755 30 A CB -0.952 18.039 19.000 -0.015 0.000 1.161 30 A HN 0.926 nan 8.150 nan 0.000 0.308 31 P HA 0.202 nan 4.420 nan 0.000 0.259 31 P C -0.448 176.349 177.300 -0.838 0.000 1.307 31 P CA 0.932 63.630 63.100 -0.669 0.000 0.768 31 P CB -0.119 31.076 31.700 -0.841 0.000 1.199 32 F N -0.142 119.808 119.950 -0.001 0.000 2.557 32 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 32 F C 0.398 176.183 175.800 -0.025 0.000 1.141 32 F CA -1.118 56.877 58.000 -0.008 0.000 0.922 32 F CB 2.054 41.056 39.000 0.003 0.000 1.194 32 F HN -0.387 nan 8.300 nan 0.000 0.443 33 R N 2.713 123.286 120.500 0.123 0.000 2.868 33 R HA 0.296 4.636 4.340 0.000 0.000 0.262 33 R C -1.264 175.035 176.300 -0.002 0.000 1.163 33 R CA -0.823 55.300 56.100 0.039 0.000 1.105 33 R CB 1.484 31.768 30.300 -0.027 0.000 1.270 33 R HN 0.921 nan 8.270 nan 0.000 0.437 34 R N 2.295 122.798 120.500 0.005 0.000 2.491 34 R HA 0.492 4.832 4.340 0.000 0.000 0.283 34 R C -0.027 176.251 176.300 -0.037 0.000 1.072 34 R CA -0.083 56.003 56.100 -0.024 0.000 1.048 34 R CB 1.051 31.356 30.300 0.009 0.000 0.983 34 R HN 0.572 nan 8.270 nan 0.000 0.450 35 G N 1.104 109.871 108.800 -0.056 0.000 3.209 35 G HA2 0.581 4.541 3.960 0.000 0.000 0.236 35 G HA3 0.581 4.541 3.960 0.000 0.000 0.236 35 G C -1.204 173.685 174.900 -0.017 0.000 1.329 35 G CA -0.866 44.205 45.100 -0.048 0.000 1.015 35 G HN 0.428 nan 8.290 nan 0.000 0.571 36 V N -0.963 118.956 119.914 0.007 0.000 2.962 36 V HA 0.425 4.545 4.120 0.000 0.000 0.313 36 V C 0.245 176.407 176.094 0.113 0.000 1.099 36 V CA -0.959 61.380 62.300 0.065 0.000 0.971 36 V CB 1.304 33.160 31.823 0.054 0.000 1.028 36 V HN 1.007 nan 8.190 nan 0.000 0.430 37 C N 2.108 121.500 119.300 0.152 0.000 2.769 37 C HA 0.546 5.006 4.460 0.000 0.000 0.296 37 C C 1.680 176.721 174.990 0.085 0.000 1.538 37 C CA 1.010 60.076 59.018 0.081 0.000 2.178 37 C CB 1.017 28.768 27.740 0.018 0.000 2.077 37 C HN 1.102 nan 8.230 nan 0.000 0.648 38 T N -0.886 113.626 114.554 -0.070 0.000 3.606 38 T HA 0.201 4.551 4.350 0.000 0.000 0.215 38 T C -1.042 173.558 174.700 -0.166 0.000 0.899 38 T CA 0.081 62.108 62.100 -0.122 0.000 1.057 38 T CB 0.082 68.955 68.868 0.008 0.000 1.109 38 T HN 0.511 nan 8.240 nan 0.000 0.341 39 V N 2.882 122.749 119.914 -0.078 0.000 2.532 39 V HA 0.407 4.527 4.120 0.000 0.000 0.294 39 V C -0.142 175.931 176.094 -0.035 0.000 1.036 39 V CA -0.765 61.496 62.300 -0.065 0.000 0.876 39 V CB 1.958 33.758 31.823 -0.039 0.000 1.012 39 V HN 0.344 nan 8.190 nan 0.000 0.432 40 V N 5.004 124.894 119.914 -0.041 0.000 2.743 40 V HA 0.156 4.276 4.120 0.000 0.000 0.356 40 V C 1.264 177.348 176.094 -0.016 0.000 1.594 40 V CA 0.389 62.681 62.300 -0.014 0.000 1.652 40 V CB -1.128 30.664 31.823 -0.052 0.000 1.389 40 V HN 0.788 nan 8.190 nan 0.000 0.514 41 R N 0.788 121.284 120.500 -0.007 0.000 2.615 41 R HA 0.464 4.804 4.340 0.000 0.000 0.178 41 R C -0.193 176.117 176.300 0.016 0.000 0.958 41 R CA 0.094 56.193 56.100 -0.002 0.000 1.275 41 R CB 0.725 31.024 30.300 -0.002 0.000 1.207 41 R HN 0.435 nan 8.270 nan 0.000 0.535 42 T N 0.091 114.656 114.554 0.019 0.000 2.942 42 T HA 0.413 4.763 4.350 0.000 0.000 0.327 42 T C -1.389 173.328 174.700 0.028 0.000 1.360 42 T CA -0.663 61.456 62.100 0.032 0.000 1.055 42 T CB 2.039 70.924 68.868 0.030 0.000 1.261 42 T HN 0.275 nan 8.240 nan 0.000 0.485 43 V N 1.592 121.527 119.914 0.035 0.000 2.962 43 V HA 0.683 4.803 4.120 0.000 0.000 0.313 43 V C 0.309 176.417 176.094 0.024 0.000 1.099 43 V CA -1.217 61.099 62.300 0.026 0.000 0.971 43 V CB 2.208 34.047 31.823 0.027 0.000 1.028 43 V HN 1.095 nan 8.190 nan 0.000 0.430 44 T N 1.506 116.070 114.554 0.016 0.000 2.727 44 T HA 0.393 4.743 4.350 0.000 0.000 0.295 44 T C -2.040 172.665 174.700 0.008 0.000 0.915 44 T CA -1.129 60.979 62.100 0.012 0.000 1.066 44 T CB 0.982 69.855 68.868 0.009 0.000 0.891 44 T HN 0.429 nan 8.240 nan 0.000 0.516 45 P HA 0.084 nan 4.420 nan 0.000 0.317 45 P C 0.880 178.177 177.300 -0.005 0.000 1.427 45 P CA -0.258 62.839 63.100 -0.004 0.000 0.820 45 P CB 0.362 32.056 31.700 -0.009 0.000 1.894 46 K N -0.230 120.164 120.400 -0.009 0.000 2.952 46 K HA 0.038 4.358 4.320 0.000 0.000 0.323 46 K C 1.812 178.410 176.600 -0.004 0.000 1.003 46 K CA 0.142 56.424 56.287 -0.007 0.000 1.156 46 K CB -0.094 32.400 32.500 -0.011 0.000 1.339 46 K HN 0.110 nan 8.250 nan 0.000 0.516 47 K N 0.113 120.511 120.400 -0.004 0.000 2.025 47 K HA -0.030 4.290 4.320 0.000 0.000 0.207 47 K C -0.748 175.850 176.600 -0.002 0.000 1.049 47 K CA 0.939 57.224 56.287 -0.003 0.000 0.933 47 K CB -0.861 31.637 32.500 -0.003 0.000 0.714 47 K HN 0.409 nan 8.250 nan 0.000 0.438 48 P HA -0.005 nan 4.420 nan 0.000 0.232 48 P C -0.507 176.792 177.300 -0.001 0.000 1.170 48 P CA 0.438 63.537 63.100 -0.002 0.000 0.824 48 P CB 0.008 31.706 31.700 -0.003 0.000 0.896 49 N N 1.276 119.974 118.700 -0.003 0.000 2.670 49 N HA 0.030 4.770 4.740 0.000 0.000 0.296 49 N C 0.774 176.285 175.510 0.002 0.000 1.216 49 N CA -0.178 52.871 53.050 -0.002 0.000 1.123 49 N CB -0.087 38.395 38.487 -0.009 0.000 1.459 49 N HN 0.038 nan 8.380 nan 0.000 0.509 50 S N 0.851 116.554 115.700 0.004 0.000 2.650 50 S HA 0.157 4.627 4.470 0.000 0.000 0.219 50 S C 0.872 175.478 174.600 0.011 0.000 0.960 50 S CA -0.472 57.732 58.200 0.007 0.000 0.925 50 S CB 0.019 63.223 63.200 0.006 0.000 0.775 50 S HN 0.565 nan 8.310 nan 0.000 0.525 51 A N 0.864 123.692 122.820 0.013 0.000 2.310 51 A HA 0.568 4.888 4.320 0.000 0.000 0.260 51 A C -0.164 177.436 177.584 0.027 0.000 1.112 51 A CA -0.259 51.790 52.037 0.020 0.000 0.804 51 A CB 0.187 19.201 19.000 0.022 0.000 1.081 51 A HN 0.533 nan 8.150 nan 0.000 0.499 52 L N 0.112 121.357 121.223 0.036 0.000 2.307 52 L HA 0.588 4.928 4.340 0.000 0.000 0.284 52 L C -0.167 176.748 176.870 0.074 0.000 1.023 52 L CA -0.467 54.400 54.840 0.045 0.000 0.810 52 L CB 1.396 43.478 42.059 0.037 0.000 1.231 52 L HN 0.633 nan 8.230 nan 0.000 0.423 53 R N 2.190 122.744 120.500 0.090 0.000 2.468 53 R HA 0.288 4.628 4.340 0.000 0.000 0.302 53 R C -1.139 175.242 176.300 0.134 0.000 1.041 53 R CA -0.886 55.311 56.100 0.162 0.000 0.899 53 R CB 1.035 31.452 30.300 0.194 0.000 1.167 53 R HN 0.285 nan 8.270 nan 0.000 0.483 54 K N 1.762 122.220 120.400 0.098 0.000 2.402 54 K HA 0.314 4.634 4.320 0.000 0.000 0.285 54 K C -0.382 176.229 176.600 0.017 0.000 1.054 54 K CA -0.074 56.251 56.287 0.062 0.000 1.001 54 K CB 0.628 33.193 32.500 0.108 0.000 0.946 54 K HN 0.162 nan 8.250 nan 0.000 0.473 55 V N 0.805 120.741 119.914 0.038 0.000 3.078 55 V HA 0.867 4.987 4.120 0.000 0.000 0.311 55 V C -0.846 175.260 176.094 0.021 0.000 1.138 55 V CA -1.206 61.110 62.300 0.027 0.000 1.007 55 V CB 2.183 34.055 31.823 0.081 0.000 1.045 55 V HN 0.785 nan 8.190 nan 0.000 0.432 56 A N 1.714 124.542 122.820 0.014 0.000 2.486 56 A HA 0.786 5.106 4.320 0.000 0.000 0.300 56 A C -0.737 176.861 177.584 0.023 0.000 1.048 56 A CA -0.788 51.256 52.037 0.013 0.000 0.696 56 A CB 1.733 20.735 19.000 0.003 0.000 1.278 56 A HN 0.599 nan 8.150 nan 0.000 0.405 57 K N 0.181 120.597 120.400 0.027 0.000 2.187 57 K HA 0.511 4.831 4.320 0.000 0.000 0.247 57 K C -0.230 176.391 176.600 0.035 0.000 1.019 57 K CA 0.031 56.342 56.287 0.039 0.000 0.893 57 K CB 0.932 33.458 32.500 0.044 0.000 1.025 57 K HN 0.509 nan 8.250 nan 0.000 0.500 58 V N 0.978 120.908 119.914 0.027 0.000 2.962 58 V HA 0.482 4.602 4.120 0.000 0.000 0.313 58 V C -0.665 175.439 176.094 0.017 0.000 1.099 58 V CA -1.051 61.253 62.300 0.006 0.000 0.971 58 V CB 2.092 33.874 31.823 -0.069 0.000 1.028 58 V HN 0.649 nan 8.190 nan 0.000 0.430 59 R N 2.414 122.924 120.500 0.017 0.000 2.473 59 R HA 0.642 4.982 4.340 0.000 0.000 0.303 59 R C -1.251 175.048 176.300 -0.002 0.000 1.002 59 R CA -0.313 55.798 56.100 0.017 0.000 0.884 59 R CB 0.728 31.036 30.300 0.013 0.000 1.173 59 R HN 0.598 nan 8.270 nan 0.000 0.464 60 L N 1.811 123.039 121.223 0.008 0.000 2.569 60 L HA 0.385 4.725 4.340 0.000 0.000 0.247 60 L C 1.948 178.829 176.870 0.018 0.000 1.135 60 L CA 0.078 54.916 54.840 -0.004 0.000 0.812 60 L CB 0.787 42.830 42.059 -0.026 0.000 1.431 60 L HN 0.915 nan 8.230 nan 0.000 0.499 61 T N -2.763 111.800 114.554 0.015 0.000 2.720 61 T HA -0.168 4.182 4.350 0.000 0.000 0.268 61 T C 1.822 176.549 174.700 0.046 0.000 1.037 61 T CA 1.738 63.852 62.100 0.023 0.000 1.144 61 T CB -0.420 68.460 68.868 0.021 0.000 0.864 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 S N 1.486 117.236 115.700 0.084 0.000 2.335 62 S HA 0.372 4.842 4.470 0.000 0.000 0.217 62 S C 1.807 176.483 174.600 0.126 0.000 1.032 62 S CA 0.524 58.809 58.200 0.141 0.000 0.985 62 S CB -1.086 62.289 63.200 0.292 0.000 0.896 62 S HN 1.716 nan 8.310 nan 0.000 0.445 63 G N 0.280 109.188 108.800 0.180 0.000 2.756 63 G HA2 -0.037 3.923 3.960 0.000 0.000 0.151 63 G HA3 -0.037 3.923 3.960 0.000 0.000 0.151 63 G C -0.645 174.320 174.900 0.109 0.000 1.071 63 G CA -0.700 44.462 45.100 0.103 0.000 0.881 63 G HN 0.364 nan 8.290 nan 0.000 0.517 64 Y N 0.694 120.983 120.300 -0.018 0.000 2.310 64 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 64 Y C 1.274 177.174 175.900 0.001 0.000 1.151 64 Y CA -0.687 57.411 58.100 -0.004 0.000 1.195 64 Y CB 0.930 39.388 38.460 -0.002 0.000 1.210 64 Y HN 0.312 nan 8.280 nan 0.000 0.483 65 E N 3.340 123.611 120.200 0.119 0.000 1.833 65 E HA 0.215 4.565 4.350 0.000 0.000 0.258 65 E C -0.643 176.039 176.600 0.135 0.000 1.257 65 E CA -0.110 56.343 56.400 0.090 0.000 1.003 65 E CB -0.151 29.581 29.700 0.054 0.000 1.068 65 E HN 0.426 nan 8.360 nan 0.000 0.422 66 V N -0.168 119.813 119.914 0.112 0.000 3.158 66 V HA 0.720 4.840 4.120 0.000 0.000 0.311 66 V C -0.039 176.108 176.094 0.089 0.000 1.181 66 V CA -0.832 61.540 62.300 0.120 0.000 1.054 66 V CB 2.332 34.163 31.823 0.012 0.000 1.085 66 V HN 0.369 nan 8.190 nan 0.000 0.446 67 T N -0.634 114.002 114.554 0.138 0.000 2.816 67 T HA 0.940 5.290 4.350 0.000 0.000 0.299 67 T C -0.603 174.193 174.700 0.161 0.000 1.230 67 T CA -0.235 61.932 62.100 0.112 0.000 1.007 67 T CB 1.706 70.636 68.868 0.104 0.000 1.289 67 T HN 1.894 nan 8.240 nan 0.000 0.508 68 A N 0.913 123.796 122.820 0.105 0.000 2.532 68 A HA 0.604 4.924 4.320 0.000 0.000 0.296 68 A C -1.495 176.126 177.584 0.062 0.000 1.058 68 A CA -0.821 51.288 52.037 0.119 0.000 0.729 68 A CB 0.701 19.756 19.000 0.091 0.000 1.285 68 A HN 0.820 nan 8.150 nan 0.000 0.396 69 Y N 2.291 122.512 120.300 -0.132 0.000 2.683 69 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 69 Y C -0.095 175.760 175.900 -0.075 0.000 1.245 69 Y CA 0.160 58.160 58.100 -0.167 0.000 1.485 69 Y CB 0.286 38.519 38.460 -0.378 0.000 1.328 69 Y HN 0.501 nan 8.280 nan 0.000 0.603 70 I N 8.692 128.727 120.570 -0.892 0.000 2.420 70 I HA 0.277 4.447 4.170 0.000 0.000 0.282 70 I C -2.153 173.329 176.117 -1.058 0.000 1.019 70 I CA -2.128 58.730 61.300 -0.736 0.000 1.130 70 I CB 1.426 39.165 38.000 -0.436 0.000 1.262 70 I HN 0.505 nan 8.210 nan 0.000 0.454 71 P HA 0.299 nan 4.420 nan 0.000 0.275 71 P C 0.129 177.236 177.300 -0.323 0.000 1.270 71 P CA 0.320 63.182 63.100 -0.396 0.000 0.791 71 P CB 0.830 32.473 31.700 -0.095 0.000 1.089 72 G N 0.252 108.959 108.800 -0.155 0.000 2.697 72 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 72 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 72 G C -0.015 174.858 174.900 -0.046 0.000 1.179 72 G CA -0.424 44.602 45.100 -0.124 0.000 0.765 72 G HN 0.533 nan 8.290 nan 0.000 0.649 73 E N 0.391 120.578 120.200 -0.022 0.000 2.437 73 E HA 0.436 4.786 4.350 0.000 0.000 0.195 73 E C 1.029 177.648 176.600 0.031 0.000 1.029 73 E CA 0.262 56.667 56.400 0.007 0.000 0.948 73 E CB 0.826 30.519 29.700 -0.012 0.000 1.082 73 E HN 2.185 nan 8.360 nan 0.000 0.456 74 G N 2.581 111.426 108.800 0.074 0.000 2.927 74 G HA2 -0.012 3.948 3.960 0.000 0.000 0.233 74 G HA3 -0.012 3.948 3.960 0.000 0.000 0.233 74 G C -0.702 174.256 174.900 0.097 0.000 3.757 74 G CA -0.867 44.273 45.100 0.066 0.000 0.546 74 G HN 0.307 nan 8.290 nan 0.000 0.384 75 H N 0.309 119.356 119.070 -0.037 0.000 2.616 75 H HA 0.652 5.208 4.556 0.000 0.000 0.353 75 H C -0.615 174.695 175.328 -0.029 0.000 1.170 75 H CA -1.179 54.849 56.048 -0.034 0.000 1.212 75 H CB 1.732 31.469 29.762 -0.042 0.000 1.653 75 H HN 0.278 nan 8.280 nan 0.000 0.537 76 N N 3.368 122.007 118.700 -0.101 0.000 2.678 76 N HA 0.253 4.993 4.740 0.000 0.000 0.231 76 N C -0.899 174.547 175.510 -0.107 0.000 1.038 76 N CA -0.399 52.565 53.050 -0.144 0.000 0.932 76 N CB 1.231 39.685 38.487 -0.055 0.000 1.176 76 N HN 0.477 nan 8.380 nan 0.000 0.511 77 L N 1.271 122.371 121.223 -0.205 0.000 2.381 77 L HA 0.322 4.662 4.340 0.000 0.000 0.268 77 L C 0.511 177.332 176.870 -0.081 0.000 0.997 77 L CA -0.809 53.990 54.840 -0.067 0.000 0.818 77 L CB 2.456 44.550 42.059 0.057 0.000 1.310 77 L HN 0.532 nan 8.230 nan 0.000 0.416 78 Q N 1.065 120.840 119.800 -0.041 0.000 2.173 78 Q HA 0.211 4.551 4.340 0.000 0.000 0.186 78 Q C 0.482 176.426 176.000 -0.094 0.000 1.018 78 Q CA -0.549 55.219 55.803 -0.057 0.000 1.064 78 Q CB 0.879 29.600 28.738 -0.028 0.000 1.130 78 Q HN 0.637 nan 8.270 nan 0.000 0.553 79 E N -0.565 119.545 120.200 -0.150 0.000 2.160 79 E HA -0.163 4.187 4.350 0.000 0.000 0.195 79 E C -0.371 175.872 176.600 -0.596 0.000 0.991 79 E CA 0.896 57.082 56.400 -0.357 0.000 0.810 79 E CB 0.298 29.762 29.700 -0.393 0.000 0.742 79 E HN 0.412 nan 8.360 nan 0.000 0.466 80 H N -1.099 117.975 119.070 0.007 0.000 2.966 80 H HA 0.312 4.868 4.556 0.000 0.000 0.347 80 H C -0.694 174.642 175.328 0.014 0.000 1.048 80 H CA -0.160 55.893 56.048 0.008 0.000 1.295 80 H CB 1.685 31.451 29.762 0.007 0.000 1.744 80 H HN 0.124 nan 8.280 nan 0.000 0.513 81 S N 1.269 117.053 115.700 0.139 0.000 2.755 81 S HA 0.709 5.179 4.470 0.000 0.000 0.286 81 S C -1.264 173.376 174.600 0.067 0.000 1.207 81 S CA -0.712 57.543 58.200 0.091 0.000 0.892 81 S CB 1.755 64.999 63.200 0.072 0.000 1.240 81 S HN 0.220 nan 8.310 nan 0.000 0.525 82 V N 0.090 120.043 119.914 0.065 0.000 3.007 82 V HA 1.014 5.134 4.120 0.000 0.000 0.311 82 V C -0.751 175.338 176.094 -0.007 0.000 1.120 82 V CA -0.431 61.890 62.300 0.034 0.000 0.980 82 V CB 1.478 33.366 31.823 0.109 0.000 1.033 82 V HN 1.166 nan 8.190 nan 0.000 0.429 83 V N 2.984 122.732 119.914 -0.276 0.000 3.279 83 V HA 0.454 4.574 4.120 0.000 0.000 0.281 83 V C -1.600 173.923 176.094 -0.952 0.000 1.601 83 V CA -0.741 61.254 62.300 -0.508 0.000 1.044 83 V CB 2.262 33.988 31.823 -0.161 0.000 1.205 83 V HN 0.879 nan 8.190 nan 0.000 0.464 84 L N 4.629 125.321 121.223 -0.885 0.000 2.704 84 L HA 0.326 4.666 4.340 0.000 0.000 0.279 84 L C 0.039 176.781 176.870 -0.214 0.000 1.147 84 L CA 1.123 55.672 54.840 -0.485 0.000 0.994 84 L CB -0.775 41.269 42.059 -0.025 0.000 1.332 84 L HN 0.433 nan 8.230 nan 0.000 0.471 85 I N 5.139 125.601 120.570 -0.180 0.000 3.021 85 I HA 0.306 4.476 4.170 0.000 0.000 0.303 85 I C 1.198 177.352 176.117 0.061 0.000 1.044 85 I CA -0.214 61.059 61.300 -0.045 0.000 1.266 85 I CB 0.703 38.677 38.000 -0.045 0.000 1.447 85 I HN 0.708 nan 8.210 nan 0.000 0.593 86 R N 1.840 122.407 120.500 0.111 0.000 2.676 86 R HA 0.391 4.731 4.340 0.000 0.000 0.241 86 R C 0.774 177.163 176.300 0.147 0.000 0.964 86 R CA 0.306 56.492 56.100 0.143 0.000 1.054 86 R CB 0.118 30.493 30.300 0.125 0.000 1.603 86 R HN 0.857 nan 8.270 nan 0.000 0.577 87 G N 0.757 109.690 108.800 0.221 0.000 2.552 87 G HA2 0.131 4.091 3.960 0.000 0.000 0.265 87 G HA3 0.131 4.091 3.960 0.000 0.000 0.265 87 G C 0.460 175.447 174.900 0.145 0.000 1.234 87 G CA 0.069 45.347 45.100 0.296 0.000 0.944 87 G HN 1.343 nan 8.290 nan 0.000 0.568 88 G N -1.697 107.100 108.800 -0.006 0.000 2.781 88 G HA2 0.349 4.309 3.960 0.000 0.000 0.683 88 G HA3 0.349 4.309 3.960 0.000 0.000 0.683 88 G C -0.431 174.399 174.900 -0.117 0.000 1.390 88 G CA 0.775 45.780 45.100 -0.157 0.000 0.850 88 G HN 1.384 nan 8.290 nan 0.000 0.557 89 R N -1.116 119.295 120.500 -0.147 0.000 2.744 89 R HA 0.791 5.131 4.340 0.000 0.000 0.279 89 R C -1.084 175.269 176.300 0.088 0.000 0.977 89 R CA -0.726 55.402 56.100 0.046 0.000 0.906 89 R CB 2.146 32.409 30.300 -0.062 0.000 1.197 89 R HN 0.854 nan 8.270 nan 0.000 0.463 90 V N 2.770 122.816 119.914 0.219 0.000 2.841 90 V HA 0.181 4.301 4.120 0.000 0.000 0.310 90 V C 0.570 176.678 176.094 0.023 0.000 1.090 90 V CA -0.633 61.733 62.300 0.110 0.000 0.930 90 V CB 2.254 34.198 31.823 0.200 0.000 1.014 90 V HN 0.669 nan 8.190 nan 0.000 0.425 91 K N 2.239 122.636 120.400 -0.006 0.000 2.515 91 K HA -0.081 4.239 4.320 0.000 0.000 0.196 91 K C 1.599 178.184 176.600 -0.025 0.000 1.038 91 K CA 1.183 57.459 56.287 -0.017 0.000 0.967 91 K CB -0.220 32.269 32.500 -0.018 0.000 0.780 91 K HN 0.755 nan 8.250 nan 0.000 0.483 92 D N 0.087 120.463 120.400 -0.041 0.000 2.157 92 D HA -0.196 4.444 4.640 0.000 0.000 0.191 92 D C -0.187 176.094 176.300 -0.032 0.000 1.004 92 D CA 1.178 55.149 54.000 -0.049 0.000 0.854 92 D CB 0.262 41.008 40.800 -0.091 0.000 0.936 92 D HN 0.195 nan 8.370 nan 0.000 0.446 93 L N -0.355 120.851 121.223 -0.029 0.000 2.513 93 L HA 0.327 4.667 4.340 0.000 0.000 0.261 93 L C -2.397 174.469 176.870 -0.007 0.000 0.945 93 L CA -1.809 53.023 54.840 -0.013 0.000 0.848 93 L CB 2.608 44.663 42.059 -0.007 0.000 1.334 93 L HN -0.220 nan 8.230 nan 0.000 0.407 94 P HA 0.271 nan 4.420 nan 0.000 0.272 94 P C 0.680 177.986 177.300 0.011 0.000 1.254 94 P CA 0.720 63.822 63.100 0.002 0.000 0.795 94 P CB 0.746 32.448 31.700 0.003 0.000 1.022 95 G N -1.447 107.363 108.800 0.017 0.000 4.655 95 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 95 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 95 G C 0.073 175.003 174.900 0.050 0.000 1.403 95 G CA 0.292 45.412 45.100 0.034 0.000 0.931 95 G HN 0.605 nan 8.290 nan 0.000 0.654 96 V N 1.471 121.413 119.914 0.047 0.000 2.763 96 V HA 0.482 4.602 4.120 0.000 0.000 0.306 96 V C 1.335 177.448 176.094 0.032 0.000 1.059 96 V CA 1.612 63.954 62.300 0.070 0.000 1.138 96 V CB 1.291 33.141 31.823 0.046 0.000 0.940 96 V HN 0.603 nan 8.190 nan 0.000 0.489 97 R N 1.698 122.224 120.500 0.043 0.000 2.527 97 R HA 0.342 4.682 4.340 0.000 0.000 0.402 97 R C -1.193 174.849 176.300 -0.429 0.000 0.933 97 R CA -0.128 55.845 56.100 -0.213 0.000 1.171 97 R CB 0.628 30.693 30.300 -0.392 0.000 1.612 97 R HN 0.727 nan 8.270 nan 0.000 0.546 98 Y N -1.477 118.888 120.300 0.108 0.000 2.638 98 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 98 Y C 0.062 176.096 175.900 0.223 0.000 1.084 98 Y CA -1.252 56.965 58.100 0.195 0.000 1.068 98 Y CB 1.322 39.836 38.460 0.090 0.000 1.294 98 Y HN -0.089 nan 8.280 nan 0.000 0.480 99 H N -0.130 119.086 119.070 0.242 0.000 2.907 99 H HA 0.820 5.376 4.556 0.000 0.000 0.361 99 H C -1.014 174.401 175.328 0.144 0.000 1.194 99 H CA -0.979 55.203 56.048 0.223 0.000 1.152 99 H CB 1.728 31.617 29.762 0.210 0.000 1.867 99 H HN 0.505 nan 8.280 nan 0.000 0.561 100 I N -0.337 120.360 120.570 0.213 0.000 3.264 100 I HA 0.517 4.687 4.170 0.000 0.000 0.315 100 I C -1.003 175.148 176.117 0.057 0.000 1.154 100 I CA -1.236 60.109 61.300 0.076 0.000 0.962 100 I CB 2.635 40.618 38.000 -0.028 0.000 1.265 100 I HN 0.129 nan 8.210 nan 0.000 0.463 101 V N 2.459 122.383 119.914 0.016 0.000 2.462 101 V HA 0.385 4.505 4.120 0.000 0.000 0.288 101 V C -0.021 176.077 176.094 0.007 0.000 1.020 101 V CA -0.745 61.576 62.300 0.036 0.000 0.857 101 V CB 1.431 33.297 31.823 0.072 0.000 1.013 101 V HN 0.643 nan 8.190 nan 0.000 0.431 102 R N 2.157 122.649 120.500 -0.013 0.000 2.873 102 R HA 0.497 4.837 4.340 0.000 0.000 0.267 102 R C 1.045 177.383 176.300 0.064 0.000 1.009 102 R CA 0.940 57.036 56.100 -0.007 0.000 1.152 102 R CB 0.268 30.543 30.300 -0.043 0.000 1.047 102 R HN 1.005 nan 8.270 nan 0.000 0.470 103 G N -0.607 108.249 108.800 0.094 0.000 2.520 103 G HA2 0.049 4.009 3.960 0.000 0.000 0.067 103 G HA3 0.049 4.009 3.960 0.000 0.000 0.067 103 G C -0.334 174.662 174.900 0.160 0.000 0.977 103 G CA -0.256 44.924 45.100 0.134 0.000 1.152 103 G HN 0.383 nan 8.290 nan 0.000 0.479 104 V N 0.010 120.060 119.914 0.226 0.000 5.419 104 V HA 0.570 4.690 4.120 0.000 0.000 0.270 104 V C 1.175 177.439 176.094 0.284 0.000 1.335 104 V CA 0.873 63.248 62.300 0.126 0.000 0.646 104 V CB -1.144 30.604 31.823 -0.124 0.000 1.265 104 V HN 1.180 nan 8.190 nan 0.000 0.359 105 Y N -1.088 119.218 120.300 0.010 0.000 2.658 105 Y HA -0.267 4.283 4.550 -0.000 0.000 0.455 105 Y C 0.861 176.771 175.900 0.016 0.000 1.562 105 Y CA 0.809 58.917 58.100 0.012 0.000 1.748 105 Y CB -1.269 37.199 38.460 0.014 0.000 1.846 105 Y HN 0.634 nan 8.280 nan 0.000 0.407 106 D N 1.260 121.789 120.400 0.215 0.000 2.538 106 D HA 0.522 5.162 4.640 0.000 0.000 0.234 106 D C -0.417 175.946 176.300 0.105 0.000 1.191 106 D CA 0.989 55.062 54.000 0.121 0.000 0.828 106 D CB -0.690 40.168 40.800 0.097 0.000 0.981 106 D HN 0.763 nan 8.370 nan 0.000 0.490 107 A N -0.428 122.464 122.820 0.120 0.000 2.469 107 A HA 0.779 5.099 4.320 0.000 0.000 0.299 107 A C -0.430 177.213 177.584 0.098 0.000 1.098 107 A CA -0.559 51.536 52.037 0.096 0.000 0.737 107 A CB 1.286 20.328 19.000 0.071 0.000 1.312 107 A HN 0.171 nan 8.150 nan 0.000 0.414 108 A N 0.411 123.299 122.820 0.113 0.000 2.524 108 A HA 0.516 4.836 4.320 0.000 0.000 0.250 108 A C 0.766 178.394 177.584 0.073 0.000 1.078 108 A CA 0.629 52.730 52.037 0.107 0.000 0.761 108 A CB -0.495 18.608 19.000 0.171 0.000 1.012 108 A HN 1.807 nan 8.150 nan 0.000 0.500 109 G N 0.792 109.629 108.800 0.061 0.000 2.462 109 G HA2 0.493 4.453 3.960 0.000 0.000 0.319 109 G HA3 0.493 4.453 3.960 0.000 0.000 0.319 109 G C -0.149 174.767 174.900 0.026 0.000 1.171 109 G CA -0.643 44.486 45.100 0.048 0.000 0.920 109 G HN 0.822 nan 8.290 nan 0.000 0.499 110 V N 0.718 120.642 119.914 0.015 0.000 2.694 110 V HA 0.119 4.239 4.120 0.000 0.000 0.306 110 V C 0.459 176.547 176.094 -0.010 0.000 1.054 110 V CA 0.553 62.842 62.300 -0.019 0.000 1.161 110 V CB 0.322 32.129 31.823 -0.026 0.000 0.916 110 V HN 0.672 nan 8.190 nan 0.000 0.490 111 K N 2.149 122.530 120.400 -0.032 0.000 2.443 111 K HA 0.458 4.778 4.320 0.000 0.000 0.251 111 K C -1.041 175.535 176.600 -0.039 0.000 0.972 111 K CA -1.056 55.220 56.287 -0.019 0.000 0.833 111 K CB 1.549 34.047 32.500 -0.003 0.000 1.317 111 K HN 0.612 nan 8.250 nan 0.000 0.441 112 D N 1.978 122.364 120.400 -0.023 0.000 3.908 112 D HA -0.156 4.484 4.640 0.000 0.000 0.237 112 D C -1.001 175.270 176.300 -0.048 0.000 1.091 112 D CA 1.063 55.048 54.000 -0.025 0.000 1.147 112 D CB -0.121 40.665 40.800 -0.023 0.000 0.857 112 D HN 0.332 nan 8.370 nan 0.000 0.410 113 R N 0.935 121.419 120.500 -0.027 0.000 2.739 113 R HA 0.478 4.818 4.340 0.000 0.000 0.271 113 R C 0.052 176.372 176.300 0.033 0.000 1.010 113 R CA -0.710 55.375 56.100 -0.025 0.000 0.897 113 R CB 1.382 31.645 30.300 -0.062 0.000 1.236 113 R HN 0.001 nan 8.270 nan 0.000 0.466 114 K N 0.732 121.166 120.400 0.056 0.000 3.054 114 K HA 0.361 4.681 4.320 0.000 0.000 0.203 114 K C -0.041 176.605 176.600 0.077 0.000 1.126 114 K CA -0.088 56.234 56.287 0.059 0.000 1.023 114 K CB 1.220 33.742 32.500 0.036 0.000 0.722 114 K HN 0.367 nan 8.250 nan 0.000 0.441 115 K N -0.735 119.739 120.400 0.123 0.000 2.974 115 K HA 0.322 4.642 4.320 0.000 0.000 0.295 115 K C -0.303 176.358 176.600 0.102 0.000 1.620 115 K CA -0.605 55.747 56.287 0.109 0.000 1.124 115 K CB 0.270 32.840 32.500 0.117 0.000 3.020 115 K HN -0.084 nan 8.250 nan 0.000 0.895 116 S N 1.665 117.423 115.700 0.096 0.000 2.566 116 S HA 0.068 4.537 4.470 0.000 0.000 0.280 116 S C 0.436 174.982 174.600 -0.091 0.000 1.343 116 S CA 0.475 58.615 58.200 -0.101 0.000 1.036 116 S CB 0.322 63.290 63.200 -0.387 0.000 0.866 116 S HN 0.298 nan 8.310 nan 0.000 0.526 117 R N 0.189 120.612 120.500 -0.129 0.000 2.518 117 R HA 0.156 4.496 4.340 0.000 0.000 0.419 117 R C 1.316 177.573 176.300 -0.073 0.000 0.902 117 R CA 0.023 56.095 56.100 -0.048 0.000 1.146 117 R CB 0.114 30.421 30.300 0.012 0.000 1.652 117 R HN 0.575 nan 8.270 nan 0.000 0.555 118 S N 0.659 116.272 115.700 -0.144 0.000 2.371 118 S HA 0.101 4.571 4.470 0.000 0.000 0.221 118 S C 0.934 175.486 174.600 -0.080 0.000 1.036 118 S CA 0.913 59.056 58.200 -0.094 0.000 0.965 118 S CB 0.436 63.575 63.200 -0.101 0.000 0.845 118 S HN 0.158 nan 8.310 nan 0.000 0.475 119 K N -1.098 119.205 120.400 -0.161 0.000 2.385 119 K HA 0.429 4.749 4.320 0.000 0.000 0.274 119 K C 0.296 176.918 176.600 0.037 0.000 0.981 119 K CA -0.279 55.969 56.287 -0.065 0.000 1.400 119 K CB -0.280 32.165 32.500 -0.090 0.000 2.019 119 K HN 0.293 nan 8.250 nan 0.000 0.855 120 Y N -0.641 119.676 120.300 0.029 0.000 2.819 120 Y HA -0.411 4.139 4.550 -0.000 0.000 0.471 120 Y C 0.972 176.887 175.900 0.025 0.000 1.148 120 Y CA 0.754 58.868 58.100 0.023 0.000 2.713 120 Y CB -1.274 37.199 38.460 0.022 0.000 1.168 120 Y HN 0.758 nan 8.280 nan 0.000 0.618 121 G N 0.400 109.344 108.800 0.241 0.000 3.669 121 G HA2 0.345 4.305 3.960 0.000 0.000 0.230 121 G HA3 0.345 4.305 3.960 0.000 0.000 0.230 121 G C -0.659 174.302 174.900 0.102 0.000 2.671 121 G CA 0.140 45.320 45.100 0.134 0.000 0.975 121 G HN 0.838 nan 8.290 nan 0.000 0.448 122 T N -2.749 111.868 114.554 0.104 0.000 2.724 122 T HA 0.811 5.161 4.350 0.000 0.000 0.274 122 T C 0.631 175.362 174.700 0.051 0.000 0.984 122 T CA -0.315 61.829 62.100 0.074 0.000 1.024 122 T CB 2.742 71.662 68.868 0.087 0.000 1.320 122 T HN 0.091 nan 8.240 nan 0.000 0.555 123 K N -0.681 119.742 120.400 0.038 0.000 2.868 123 K HA 0.398 4.718 4.320 0.000 0.000 0.217 123 K C -0.507 176.106 176.600 0.022 0.000 1.712 123 K CA -0.343 55.959 56.287 0.025 0.000 1.134 123 K CB 0.377 32.888 32.500 0.017 0.000 2.040 123 K HN 0.367 nan 8.250 nan 0.000 0.487 124 K N 2.116 122.529 120.400 0.021 0.000 2.464 124 K HA 0.324 4.644 4.320 0.000 0.000 0.253 124 K C -2.761 173.851 176.600 0.020 0.000 0.933 124 K CA -2.128 54.169 56.287 0.018 0.000 0.801 124 K CB 1.399 33.907 32.500 0.012 0.000 1.271 124 K HN -0.028 nan 8.250 nan 0.000 0.430 125 P HA 0.184 nan 4.420 nan 0.000 0.274 125 P C -1.249 176.060 177.300 0.014 0.000 1.231 125 P CA -0.382 62.730 63.100 0.019 0.000 0.790 125 P CB 0.497 32.209 31.700 0.020 0.000 0.951 126 K N 0.816 121.224 120.400 0.013 0.000 2.187 126 K HA 0.168 4.488 4.320 0.000 0.000 0.242 126 K C 0.185 176.790 176.600 0.009 0.000 1.179 126 K CA -0.389 55.904 56.287 0.010 0.000 1.097 126 K CB -0.190 32.315 32.500 0.009 0.000 1.634 126 K HN 0.470 nan 8.250 nan 0.000 0.335 127 E N 1.427 121.632 120.200 0.008 0.000 2.723 127 E HA 0.266 4.616 4.350 0.000 0.000 0.219 127 E C -0.416 176.187 176.600 0.006 0.000 1.060 127 E CA -0.733 55.672 56.400 0.007 0.000 1.291 127 E CB 0.726 30.431 29.700 0.008 0.000 1.265 127 E HN 0.499 nan 8.360 nan 0.000 0.438 128 A N 0.000 122.823 122.820 0.005 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486