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 1nwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcKVTVDST DQMSFNTKDI AIDKScKTFT VELTHSGSLP KNVMGHNLVI DATA SEQUENCE SKEADMQPIA TDGLSAGIDK QYLKDGDARV IAHTKVIGAG EKDSVTFDVS DATA SEQUENCE KLAAGEKYGF FCSFPGHISM MKGTVTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 E N 0.147 120.358 120.200 0.018 0.000 2.130 2 E HA 0.512 4.862 4.350 -0.001 0.000 0.284 2 E C -0.416 176.208 176.600 0.040 0.000 1.018 2 E CA -0.018 56.387 56.400 0.007 0.000 0.817 2 E CB 0.902 30.612 29.700 0.017 0.000 1.078 2 E HN 0.563 nan 8.360 nan 0.000 0.396 3 c N 4.744 123.302 118.600 -0.070 0.000 2.660 3 c HA 0.401 4.970 4.570 -0.001 0.000 0.265 3 c C 0.109 173.756 174.090 -0.739 0.000 1.573 3 c CA -0.636 55.601 56.329 -0.154 0.000 1.751 3 c CB -0.763 41.696 42.510 -0.085 0.000 3.033 3 c HN 0.412 nan 8.230 nan 0.000 0.511 4 K N 0.986 120.994 120.400 -0.654 0.000 2.527 4 K HA 0.723 5.042 4.320 -0.001 0.000 0.260 4 K C -2.020 174.338 176.600 -0.403 0.000 0.937 4 K CA -0.169 55.700 56.287 -0.696 0.000 0.826 4 K CB 2.843 35.125 32.500 -0.364 0.000 1.359 4 K HN 0.019 nan 8.250 nan 0.000 0.434 5 V N 1.527 121.250 119.914 -0.318 0.000 3.087 5 V HA 0.561 4.680 4.120 -0.001 0.000 0.306 5 V C -1.376 174.663 176.094 -0.091 0.000 1.187 5 V CA -0.325 61.922 62.300 -0.088 0.000 0.999 5 V CB 2.569 34.443 31.823 0.085 0.000 1.049 5 V HN 0.862 nan 8.190 nan 0.000 0.431 6 T N 4.460 118.977 114.554 -0.062 0.000 2.797 6 T HA 0.702 5.052 4.350 -0.001 0.000 0.279 6 T C -0.863 173.804 174.700 -0.055 0.000 0.991 6 T CA -0.351 61.716 62.100 -0.054 0.000 0.979 6 T CB 1.488 70.335 68.868 -0.035 0.000 0.943 6 T HN 0.549 nan 8.240 nan 0.000 0.444 7 V N 2.878 122.752 119.914 -0.067 0.000 2.540 7 V HA 0.455 4.575 4.120 -0.001 0.000 0.302 7 V C -0.403 175.699 176.094 0.014 0.000 1.035 7 V CA -0.890 61.367 62.300 -0.072 0.000 0.873 7 V CB 2.086 33.769 31.823 -0.234 0.000 0.992 7 V HN 0.865 nan 8.190 nan 0.000 0.428 8 D N 2.654 123.088 120.400 0.056 0.000 2.217 8 D HA 0.713 5.353 4.640 -0.001 0.000 0.248 8 D C -0.247 176.122 176.300 0.114 0.000 1.008 8 D CA -0.008 54.037 54.000 0.074 0.000 0.914 8 D CB 1.898 42.725 40.800 0.045 0.000 1.182 8 D HN 0.717 nan 8.370 nan 0.000 0.451 9 S N 0.417 116.127 115.700 0.017 0.000 2.570 9 S HA 0.804 5.274 4.470 -0.001 0.000 0.286 9 S C -0.419 173.965 174.600 -0.360 0.000 1.099 9 S CA -0.783 57.297 58.200 -0.199 0.000 0.913 9 S CB 1.532 64.564 63.200 -0.281 0.000 1.085 9 S HN 0.550 nan 8.310 nan 0.000 0.480 10 T N -1.558 112.769 114.554 -0.378 0.000 2.907 10 T HA 0.525 4.874 4.350 -0.001 0.000 0.290 10 T C -0.210 174.457 174.700 -0.056 0.000 1.066 10 T CA -0.662 61.323 62.100 -0.193 0.000 1.012 10 T CB 1.211 70.013 68.868 -0.111 0.000 1.184 10 T HN 0.364 nan 8.240 nan 0.000 0.522 11 D N 0.204 120.625 120.400 0.036 0.000 2.310 11 D HA -0.016 4.623 4.640 -0.001 0.000 0.212 11 D C 1.451 177.750 176.300 -0.000 0.000 0.965 11 D CA 1.026 55.066 54.000 0.067 0.000 0.879 11 D CB -0.001 40.840 40.800 0.067 0.000 0.921 11 D HN 0.512 nan 8.370 nan 0.000 0.510 12 Q N -0.412 119.367 119.800 -0.036 0.000 2.322 12 Q HA 0.243 4.583 4.340 -0.001 0.000 0.203 12 Q C 0.435 176.364 176.000 -0.118 0.000 0.923 12 Q CA -0.210 55.556 55.803 -0.063 0.000 0.949 12 Q CB -0.057 28.649 28.738 -0.054 0.000 1.039 12 Q HN 0.143 nan 8.270 nan 0.000 0.496 13 M N 0.638 120.146 119.600 -0.153 0.000 2.399 13 M HA -0.238 4.242 4.480 -0.001 0.000 0.191 13 M C -1.272 174.808 176.300 -0.367 0.000 0.732 13 M CA 0.538 55.662 55.300 -0.292 0.000 0.512 13 M CB -1.205 31.207 32.600 -0.315 0.000 1.191 13 M HN 0.278 nan 8.290 nan 0.000 0.894 14 S N -0.117 115.325 115.700 -0.430 0.000 2.541 14 S HA 0.850 5.319 4.470 -0.001 0.000 0.271 14 S C -0.673 173.694 174.600 -0.389 0.000 1.133 14 S CA -1.089 56.907 58.200 -0.340 0.000 0.876 14 S CB 1.598 64.709 63.200 -0.148 0.000 1.105 14 S HN 0.275 nan 8.310 nan 0.000 0.470 15 F N 2.597 122.486 119.950 -0.101 0.000 2.378 15 F HA 0.420 4.947 4.527 -0.001 0.000 0.325 15 F C 1.749 177.550 175.800 0.000 0.000 1.097 15 F CA -1.128 56.854 58.000 -0.030 0.000 1.079 15 F CB 0.856 39.944 39.000 0.148 0.000 1.240 15 F HN 0.822 nan 8.300 nan 0.000 0.519 16 N N -0.492 118.339 118.700 0.218 0.000 2.313 16 N HA 0.008 4.748 4.740 -0.001 0.000 0.207 16 N C -0.218 175.364 175.510 0.120 0.000 1.141 16 N CA 0.203 53.325 53.050 0.119 0.000 0.830 16 N CB 0.304 38.833 38.487 0.069 0.000 1.008 16 N HN 0.543 nan 8.380 nan 0.000 0.481 17 T N -0.771 113.892 114.554 0.181 0.000 2.883 17 T HA 0.412 4.762 4.350 -0.001 0.000 0.301 17 T C -0.275 174.613 174.700 0.312 0.000 1.158 17 T CA -0.627 61.579 62.100 0.177 0.000 1.007 17 T CB 1.519 70.446 68.868 0.099 0.000 1.186 17 T HN 0.036 nan 8.240 nan 0.000 0.499 18 K N 0.990 121.538 120.400 0.247 0.000 2.358 18 K HA 0.294 4.614 4.320 -0.001 0.000 0.200 18 K C -0.627 176.137 176.600 0.273 0.000 1.030 18 K CA -0.099 56.321 56.287 0.221 0.000 1.097 18 K CB 0.536 33.096 32.500 0.100 0.000 0.862 18 K HN 0.515 nan 8.250 nan 0.000 0.534 19 D N 0.197 120.790 120.400 0.321 0.000 2.947 19 D HA 0.321 4.960 4.640 -0.001 0.000 0.224 19 D C -1.454 174.957 176.300 0.184 0.000 1.230 19 D CA -0.494 53.680 54.000 0.290 0.000 0.871 19 D CB 1.382 42.268 40.800 0.143 0.000 1.671 19 D HN -0.111 nan 8.370 nan 0.000 0.507 20 I N 2.634 123.290 120.570 0.143 0.000 2.382 20 I HA 0.559 4.729 4.170 -0.001 0.000 0.285 20 I C -0.259 175.831 176.117 -0.044 0.000 1.007 20 I CA -0.829 60.450 61.300 -0.034 0.000 1.142 20 I CB 1.740 39.622 38.000 -0.196 0.000 1.289 20 I HN 0.489 nan 8.210 nan 0.000 0.453 21 A N 8.322 131.118 122.820 -0.040 0.000 2.260 21 A HA 0.718 5.037 4.320 -0.001 0.000 0.308 21 A C -0.414 177.063 177.584 -0.179 0.000 1.254 21 A CA -0.316 51.681 52.037 -0.067 0.000 0.874 21 A CB 0.202 19.198 19.000 -0.006 0.000 1.153 21 A HN 0.688 nan 8.150 nan 0.000 0.527 22 I N 2.448 122.841 120.570 -0.295 0.000 2.362 22 I HA 0.171 4.341 4.170 -0.001 0.000 0.289 22 I C -0.416 175.587 176.117 -0.190 0.000 0.994 22 I CA -0.715 60.280 61.300 -0.508 0.000 1.158 22 I CB 1.680 39.251 38.000 -0.715 0.000 1.315 22 I HN 0.583 nan 8.210 nan 0.000 0.451 23 D N 6.130 126.491 120.400 -0.066 0.000 2.371 23 D HA 0.019 4.658 4.640 -0.001 0.000 0.256 23 D C 0.965 177.251 176.300 -0.024 0.000 1.193 23 D CA 0.337 54.331 54.000 -0.011 0.000 0.881 23 D CB 1.145 41.968 40.800 0.039 0.000 1.143 23 D HN 0.421 nan 8.370 nan 0.000 0.473 24 K N 1.255 121.642 120.400 -0.023 0.000 2.280 24 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 24 K C 1.784 178.378 176.600 -0.010 0.000 1.047 24 K CA 0.766 57.042 56.287 -0.018 0.000 0.942 24 K CB 0.228 32.724 32.500 -0.007 0.000 0.739 24 K HN 0.283 nan 8.250 nan 0.000 0.457 25 S N 0.378 116.077 115.700 -0.002 0.000 2.447 25 S HA -0.064 4.406 4.470 -0.001 0.000 0.233 25 S C 0.805 175.404 174.600 -0.002 0.000 1.006 25 S CA 0.261 58.461 58.200 -0.001 0.000 0.957 25 S CB -0.231 62.971 63.200 0.003 0.000 0.773 25 S HN 0.302 nan 8.310 nan 0.000 0.507 26 c N 3.290 121.893 118.600 0.004 0.000 2.648 26 c HA 0.169 4.739 4.570 -0.001 0.000 0.419 26 c C 1.983 176.058 174.090 -0.025 0.000 1.352 26 c CA -0.537 55.794 56.329 0.003 0.000 1.816 26 c CB 0.217 42.761 42.510 0.057 0.000 2.598 26 c HN 0.360 nan 8.230 nan 0.000 0.598 27 K N 1.246 121.625 120.400 -0.036 0.000 2.031 27 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 27 K C 1.092 177.642 176.600 -0.082 0.000 1.049 27 K CA 1.271 57.530 56.287 -0.047 0.000 0.939 27 K CB -0.111 32.366 32.500 -0.040 0.000 0.717 27 K HN 0.924 nan 8.250 nan 0.000 0.438 28 T N -2.523 111.967 114.554 -0.107 0.000 2.924 28 T HA 0.565 4.914 4.350 -0.001 0.000 0.291 28 T C -0.753 173.822 174.700 -0.207 0.000 1.045 28 T CA -0.864 61.122 62.100 -0.190 0.000 1.015 28 T CB 1.698 70.469 68.868 -0.161 0.000 1.103 28 T HN -0.023 nan 8.240 nan 0.000 0.496 29 F N 0.715 120.289 119.950 -0.626 0.000 2.551 29 F HA 0.632 5.158 4.527 -0.001 0.000 0.316 29 F C -0.573 174.968 175.800 -0.431 0.000 1.089 29 F CA -0.397 57.273 58.000 -0.548 0.000 0.915 29 F CB 2.433 41.038 39.000 -0.658 0.000 1.186 29 F HN 0.747 nan 8.300 nan 0.000 0.456 30 T N 5.041 119.145 114.554 -0.751 0.000 2.786 30 T HA 0.539 4.888 4.350 -0.001 0.000 0.283 30 T C -1.084 173.394 174.700 -0.371 0.000 0.992 30 T CA -0.539 61.329 62.100 -0.387 0.000 0.954 30 T CB 1.364 70.046 68.868 -0.310 0.000 0.934 30 T HN 0.309 nan 8.240 nan 0.000 0.440 31 V N 3.690 123.579 119.914 -0.042 0.000 2.384 31 V HA 0.410 4.529 4.120 -0.001 0.000 0.287 31 V C 0.232 176.301 176.094 -0.041 0.000 1.020 31 V CA -0.796 61.498 62.300 -0.010 0.000 0.850 31 V CB 1.393 33.270 31.823 0.089 0.000 0.987 31 V HN 0.859 nan 8.190 nan 0.000 0.436 32 E N 4.328 124.488 120.200 -0.066 0.000 2.191 32 E HA 0.590 4.939 4.350 -0.001 0.000 0.278 32 E C -1.520 175.064 176.600 -0.027 0.000 0.972 32 E CA -0.778 55.597 56.400 -0.041 0.000 0.804 32 E CB 1.872 31.545 29.700 -0.046 0.000 1.110 32 E HN 0.547 nan 8.360 nan 0.000 0.394 33 L N 4.100 125.329 121.223 0.009 0.000 2.341 33 L HA 0.499 4.839 4.340 -0.001 0.000 0.278 33 L C -0.633 176.285 176.870 0.081 0.000 1.005 33 L CA -0.114 54.754 54.840 0.046 0.000 0.818 33 L CB 1.849 43.960 42.059 0.087 0.000 1.259 33 L HN 0.711 nan 8.230 nan 0.000 0.418 34 T N 0.295 114.905 114.554 0.093 0.000 2.940 34 T HA 0.504 4.853 4.350 -0.001 0.000 0.288 34 T C -0.868 173.937 174.700 0.174 0.000 1.045 34 T CA -0.603 61.566 62.100 0.116 0.000 1.018 34 T CB 1.343 70.258 68.868 0.078 0.000 1.151 34 T HN 0.661 nan 8.240 nan 0.000 0.529 35 H N 1.254 120.376 119.070 0.087 0.000 2.970 35 H HA 0.489 5.045 4.556 -0.000 0.000 0.315 35 H C -0.204 175.163 175.328 0.065 0.000 0.992 35 H CA -0.589 55.520 56.048 0.103 0.000 1.363 35 H CB 1.204 31.028 29.762 0.104 0.000 1.532 35 H HN 0.921 nan 8.280 nan 0.000 0.514 36 S N 2.609 118.444 115.700 0.225 0.000 2.681 36 S HA 0.750 5.220 4.470 -0.001 0.000 0.270 36 S C 0.800 175.550 174.600 0.251 0.000 1.209 36 S CA 0.142 58.450 58.200 0.181 0.000 0.988 36 S CB 1.650 64.898 63.200 0.082 0.000 1.006 36 S HN 1.097 nan 8.310 nan 0.000 0.558 37 G N 0.468 109.353 108.800 0.140 0.000 2.615 37 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.218 37 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.218 37 G C 0.277 175.228 174.900 0.084 0.000 1.339 37 G CA 0.425 45.596 45.100 0.117 0.000 0.884 37 G HN 2.028 nan 8.290 nan 0.000 0.559 38 S N -1.632 114.100 115.700 0.053 0.000 2.817 38 S HA 0.505 4.974 4.470 -0.001 0.000 0.262 38 S C 0.239 174.819 174.600 -0.033 0.000 1.051 38 S CA 0.166 58.366 58.200 0.001 0.000 1.185 38 S CB 0.536 63.740 63.200 0.007 0.000 1.152 38 S HN 0.888 nan 8.310 nan 0.000 0.653 39 L N 4.588 125.794 121.223 -0.029 0.000 2.380 39 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 39 L C -2.092 174.686 176.870 -0.154 0.000 1.138 39 L CA -1.768 53.036 54.840 -0.059 0.000 0.832 39 L CB -0.006 42.040 42.059 -0.021 0.000 1.124 39 L HN 0.106 nan 8.230 nan 0.000 0.454 40 P HA 0.089 nan 4.420 nan 0.000 0.272 40 P C -0.088 177.135 177.300 -0.129 0.000 1.240 40 P CA -0.488 62.542 63.100 -0.116 0.000 0.791 40 P CB 0.520 32.190 31.700 -0.050 0.000 0.978 41 K N 1.608 121.946 120.400 -0.103 0.000 2.209 41 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 41 K C 1.194 177.832 176.600 0.064 0.000 1.048 41 K CA 1.472 57.714 56.287 -0.076 0.000 0.940 41 K CB -0.686 31.818 32.500 0.007 0.000 0.729 41 K HN 0.354 nan 8.250 nan 0.000 0.451 42 N N 1.299 120.070 118.700 0.119 0.000 2.494 42 N HA -0.076 4.664 4.740 -0.001 0.000 0.182 42 N C 1.384 177.050 175.510 0.260 0.000 1.076 42 N CA 0.713 53.912 53.050 0.248 0.000 0.908 42 N CB 0.114 38.687 38.487 0.143 0.000 0.967 42 N HN 0.155 nan 8.380 nan 0.000 0.449 43 V N -0.246 119.724 119.914 0.095 0.000 2.788 43 V HA 0.209 4.329 4.120 -0.001 0.000 0.241 43 V C 0.955 177.018 176.094 -0.052 0.000 1.083 43 V CA 0.772 63.110 62.300 0.063 0.000 1.103 43 V CB -0.088 31.746 31.823 0.019 0.000 0.800 43 V HN 0.244 nan 8.190 nan 0.000 0.476 44 M N 0.904 120.354 119.600 -0.250 0.000 3.731 44 M HA 0.513 4.993 4.480 -0.001 0.000 0.442 44 M C 0.133 176.018 176.300 -0.692 0.000 1.776 44 M CA -0.493 54.572 55.300 -0.391 0.000 0.646 44 M CB 0.260 32.767 32.600 -0.156 0.000 1.439 44 M HN 0.155 nan 8.290 nan 0.000 0.523 45 G N 0.520 108.676 108.800 -1.073 0.000 2.467 45 G HA2 0.481 4.440 3.960 -0.001 0.000 0.257 45 G HA3 0.481 4.440 3.960 -0.001 0.000 0.257 45 G C -0.879 173.568 174.900 -0.756 0.000 1.227 45 G CA -0.097 44.549 45.100 -0.756 0.000 0.835 45 G HN 0.594 nan 8.290 nan 0.000 0.556 46 H N 0.571 119.670 119.070 0.047 0.000 2.717 46 H HA 0.335 4.890 4.556 -0.001 0.000 0.366 46 H C -0.192 175.269 175.328 0.221 0.000 1.132 46 H CA -0.796 55.331 56.048 0.132 0.000 1.180 46 H CB 2.361 32.162 29.762 0.065 0.000 1.678 46 H HN 0.685 nan 8.280 nan 0.000 0.537 47 N N 1.821 120.752 118.700 0.385 0.000 2.653 47 N HA 0.464 5.203 4.740 -0.001 0.000 0.294 47 N C -1.163 174.545 175.510 0.330 0.000 1.305 47 N CA -0.931 52.302 53.050 0.305 0.000 0.827 47 N CB 1.772 40.402 38.487 0.238 0.000 1.415 47 N HN 0.544 nan 8.380 nan 0.000 0.546 48 L N 0.037 121.378 121.223 0.196 0.000 2.406 48 L HA 0.657 4.996 4.340 -0.001 0.000 0.272 48 L C -1.629 175.225 176.870 -0.027 0.000 0.980 48 L CA -0.708 54.191 54.840 0.097 0.000 0.831 48 L CB 1.453 43.486 42.059 -0.044 0.000 1.253 48 L HN 0.386 nan 8.230 nan 0.000 0.406 49 V N 5.743 125.539 119.914 -0.197 0.000 2.604 49 V HA 0.515 4.634 4.120 -0.001 0.000 0.305 49 V C -0.127 175.879 176.094 -0.147 0.000 1.043 49 V CA -0.501 61.623 62.300 -0.293 0.000 0.888 49 V CB 2.013 33.382 31.823 -0.758 0.000 0.995 49 V HN 0.574 nan 8.190 nan 0.000 0.429 50 I N 4.004 124.546 120.570 -0.048 0.000 2.404 50 I HA 0.708 4.878 4.170 -0.001 0.000 0.293 50 I C 0.134 176.324 176.117 0.122 0.000 0.992 50 I CA 0.139 61.460 61.300 0.034 0.000 1.149 50 I CB 1.949 39.824 38.000 -0.208 0.000 1.315 50 I HN 0.887 nan 8.210 nan 0.000 0.446 51 S N 4.697 120.564 115.700 0.278 0.000 2.688 51 S HA 0.495 4.964 4.470 -0.001 0.000 0.275 51 S C -0.906 173.920 174.600 0.378 0.000 1.175 51 S CA -1.209 57.171 58.200 0.299 0.000 0.818 51 S CB 1.435 64.819 63.200 0.308 0.000 1.157 51 S HN 0.439 nan 8.310 nan 0.000 0.482 52 K N 0.932 121.503 120.400 0.285 0.000 2.485 52 K HA 0.076 4.395 4.320 -0.001 0.000 0.277 52 K C 1.175 177.777 176.600 0.004 0.000 0.990 52 K CA 0.125 56.430 56.287 0.029 0.000 0.994 52 K CB 0.307 32.768 32.500 -0.065 0.000 0.906 52 K HN 0.775 nan 8.250 nan 0.000 0.488 53 E N 2.074 122.235 120.200 -0.066 0.000 2.097 53 E HA -0.259 4.091 4.350 -0.001 0.000 0.196 53 E C 1.575 178.121 176.600 -0.090 0.000 1.000 53 E CA 1.583 57.946 56.400 -0.063 0.000 0.804 53 E CB 0.052 29.706 29.700 -0.076 0.000 0.740 53 E HN 0.716 nan 8.360 nan 0.000 0.454 54 A N 0.475 123.242 122.820 -0.088 0.000 2.119 54 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 54 A C 1.340 178.874 177.584 -0.083 0.000 1.153 54 A CA 1.334 53.321 52.037 -0.083 0.000 0.692 54 A CB 0.016 18.974 19.000 -0.071 0.000 0.799 54 A HN 0.172 nan 8.150 nan 0.000 0.458 55 D N -1.008 119.350 120.400 -0.071 0.000 2.360 55 D HA 0.106 4.745 4.640 -0.001 0.000 0.210 55 D C 1.846 178.069 176.300 -0.128 0.000 1.047 55 D CA 0.275 54.243 54.000 -0.053 0.000 0.854 55 D CB -0.088 40.721 40.800 0.016 0.000 0.936 55 D HN 0.441 nan 8.370 nan 0.000 0.514 56 M N 0.037 119.476 119.600 -0.269 0.000 2.067 56 M HA -0.219 4.260 4.480 -0.001 0.000 0.260 56 M C 2.203 178.102 176.300 -0.669 0.000 1.069 56 M CA 1.497 56.352 55.300 -0.742 0.000 1.117 56 M CB -0.216 31.871 32.600 -0.855 0.000 1.334 56 M HN -0.091 nan 8.290 nan 0.000 0.407 57 Q N 0.520 120.098 119.800 -0.370 0.000 2.046 57 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 57 Q C -0.851 175.077 176.000 -0.121 0.000 0.975 57 Q CA 1.854 57.523 55.803 -0.223 0.000 0.836 57 Q CB -1.385 27.264 28.738 -0.147 0.000 0.896 57 Q HN 0.204 nan 8.270 nan 0.000 0.428 58 P HA -0.141 nan 4.420 nan 0.000 0.215 58 P C 0.952 178.251 177.300 -0.002 0.000 1.153 58 P CA 1.329 64.406 63.100 -0.037 0.000 0.853 58 P CB -0.102 31.580 31.700 -0.030 0.000 0.788 59 I N -0.707 119.871 120.570 0.014 0.000 2.226 59 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 59 I C 2.334 178.537 176.117 0.143 0.000 1.100 59 I CA 1.595 62.959 61.300 0.108 0.000 1.374 59 I CB -0.776 37.369 38.000 0.242 0.000 1.057 59 I HN -0.084 nan 8.210 nan 0.000 0.413 60 A N 0.168 123.068 122.820 0.134 0.000 1.902 60 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 60 A C 2.372 179.999 177.584 0.072 0.000 1.181 60 A CA 2.377 54.515 52.037 0.169 0.000 0.623 60 A CB -1.041 18.037 19.000 0.130 0.000 0.818 60 A HN 0.387 nan 8.150 nan 0.000 0.443 61 T N 0.144 114.715 114.554 0.028 0.000 2.777 61 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 61 T C 1.413 176.128 174.700 0.025 0.000 1.040 61 T CA 1.551 63.658 62.100 0.012 0.000 1.141 61 T CB -0.398 68.468 68.868 -0.004 0.000 0.868 61 T HN 0.437 nan 8.240 nan 0.000 0.444 62 D N 0.825 121.246 120.400 0.034 0.000 2.219 62 D HA 0.016 4.656 4.640 -0.001 0.000 0.205 62 D C 2.244 178.573 176.300 0.050 0.000 0.970 62 D CA 0.786 54.807 54.000 0.035 0.000 0.851 62 D CB -0.589 40.231 40.800 0.034 0.000 0.943 62 D HN 0.478 nan 8.370 nan 0.000 0.488 63 G N 0.095 108.941 108.800 0.076 0.000 2.572 63 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.216 63 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.216 63 G C 1.660 176.663 174.900 0.173 0.000 1.133 63 G CA -0.025 45.141 45.100 0.111 0.000 0.791 63 G HN 0.248 nan 8.290 nan 0.000 0.538 64 L N 1.579 122.872 121.223 0.116 0.000 2.042 64 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 64 L C 3.111 180.059 176.870 0.129 0.000 1.076 64 L CA 1.701 56.611 54.840 0.116 0.000 0.749 64 L CB -0.405 41.666 42.059 0.020 0.000 0.893 64 L HN 0.343 nan 8.230 nan 0.000 0.432 65 S N -0.603 115.134 115.700 0.062 0.000 2.522 65 S HA 0.061 4.531 4.470 -0.001 0.000 0.227 65 S C 2.005 176.602 174.600 -0.005 0.000 0.986 65 S CA 0.496 58.711 58.200 0.025 0.000 0.929 65 S CB -0.088 63.119 63.200 0.012 0.000 0.769 65 S HN 0.366 nan 8.310 nan 0.000 0.529 66 A N 1.785 124.599 122.820 -0.010 0.000 1.968 66 A HA 0.504 4.823 4.320 -0.001 0.000 0.217 66 A C 1.492 178.961 177.584 -0.192 0.000 1.169 66 A CA 0.752 52.744 52.037 -0.075 0.000 0.638 66 A CB -1.188 17.775 19.000 -0.061 0.000 0.812 66 A HN 1.484 nan 8.150 nan 0.000 0.446 67 G N -1.707 106.892 108.800 -0.335 0.000 2.746 67 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.685 67 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.685 67 G C 0.491 174.740 174.900 -1.086 0.000 1.350 67 G CA -0.176 44.545 45.100 -0.632 0.000 0.837 67 G HN 0.765 nan 8.290 nan 0.000 0.564 68 I N -0.432 119.495 120.570 -1.072 0.000 2.493 68 I HA -0.069 4.101 4.170 -0.001 0.000 0.254 68 I C 2.102 178.031 176.117 -0.315 0.000 1.160 68 I CA 2.148 63.007 61.300 -0.735 0.000 1.445 68 I CB -0.022 37.835 38.000 -0.239 0.000 1.086 68 I HN 0.681 nan 8.210 nan 0.000 0.433 69 D N 0.730 120.979 120.400 -0.250 0.000 2.264 69 D HA -0.166 4.473 4.640 -0.001 0.000 0.208 69 D C 1.583 177.817 176.300 -0.110 0.000 0.966 69 D CA 1.160 55.082 54.000 -0.130 0.000 0.864 69 D CB 0.143 40.883 40.800 -0.101 0.000 0.933 69 D HN 0.191 nan 8.370 nan 0.000 0.499 70 K N -0.093 120.208 120.400 -0.165 0.000 2.498 70 K HA 0.086 4.406 4.320 -0.001 0.000 0.207 70 K C -0.163 176.377 176.600 -0.100 0.000 1.033 70 K CA -0.053 56.170 56.287 -0.107 0.000 1.138 70 K CB 0.657 33.094 32.500 -0.105 0.000 0.860 70 K HN -0.074 nan 8.250 nan 0.000 0.490 71 Q N -1.147 118.590 119.800 -0.104 0.000 2.494 71 Q HA -0.248 4.092 4.340 -0.001 0.000 0.266 71 Q C -0.848 175.170 176.000 0.030 0.000 1.053 71 Q CA 0.836 56.635 55.803 -0.006 0.000 1.029 71 Q CB -2.869 25.911 28.738 0.071 0.000 1.423 71 Q HN 0.553 nan 8.270 nan 0.000 0.516 72 Y N -2.506 117.762 120.300 -0.052 0.000 3.168 72 Y HA -0.157 4.393 4.550 0.000 0.000 0.207 72 Y C -0.172 175.688 175.900 -0.068 0.000 1.280 72 Y CA 0.726 58.780 58.100 -0.075 0.000 1.235 72 Y CB -0.903 37.499 38.460 -0.097 0.000 1.370 72 Y HN 0.314 nan 8.280 nan 0.000 0.537 73 L N 0.204 121.423 121.223 -0.007 0.000 2.464 73 L HA 0.373 4.712 4.340 -0.001 0.000 0.266 73 L C 0.038 176.882 176.870 -0.043 0.000 0.965 73 L CA -1.641 53.168 54.840 -0.052 0.000 0.833 73 L CB 1.832 43.751 42.059 -0.233 0.000 1.296 73 L HN 0.147 nan 8.230 nan 0.000 0.405 74 K N 1.746 122.140 120.400 -0.010 0.000 2.451 74 K HA 0.021 4.340 4.320 -0.001 0.000 0.280 74 K C -0.338 176.256 176.600 -0.010 0.000 1.020 74 K CA -0.172 56.112 56.287 -0.005 0.000 1.008 74 K CB 0.495 33.002 32.500 0.011 0.000 0.917 74 K HN 0.661 nan 8.250 nan 0.000 0.478 75 D N 2.733 123.129 120.400 -0.007 0.000 2.458 75 D HA 0.093 4.733 4.640 -0.001 0.000 0.243 75 D C 0.788 177.098 176.300 0.017 0.000 1.146 75 D CA 1.757 55.761 54.000 0.006 0.000 0.877 75 D CB 0.295 41.098 40.800 0.005 0.000 1.176 75 D HN 0.736 nan 8.370 nan 0.000 0.461 76 G N 3.540 112.358 108.800 0.030 0.000 2.153 76 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.252 76 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.252 76 G C 0.164 175.084 174.900 0.034 0.000 0.994 76 G CA 0.131 45.252 45.100 0.034 0.000 0.698 76 G HN 0.747 nan 8.290 nan 0.000 0.521 77 D N 0.522 120.941 120.400 0.032 0.000 2.389 77 D HA 0.418 5.057 4.640 -0.001 0.000 0.263 77 D C 1.545 177.875 176.300 0.050 0.000 1.255 77 D CA 0.657 54.679 54.000 0.037 0.000 0.914 77 D CB 0.597 41.418 40.800 0.036 0.000 1.116 77 D HN 0.458 nan 8.370 nan 0.000 0.502 78 A N 4.996 127.844 122.820 0.047 0.000 2.168 78 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 78 A C 1.980 179.602 177.584 0.063 0.000 1.152 78 A CA 0.627 52.695 52.037 0.052 0.000 0.716 78 A CB -0.003 19.023 19.000 0.044 0.000 0.794 78 A HN 0.607 nan 8.150 nan 0.000 0.465 79 R N -0.769 119.772 120.500 0.068 0.000 2.276 79 R HA 0.094 4.434 4.340 -0.001 0.000 0.203 79 R C -0.248 176.117 176.300 0.108 0.000 1.017 79 R CA 0.156 56.306 56.100 0.084 0.000 1.010 79 R CB -0.061 30.286 30.300 0.077 0.000 0.900 79 R HN 0.292 nan 8.270 nan 0.000 0.469 80 V N 1.658 121.630 119.914 0.097 0.000 2.432 80 V HA 0.064 4.183 4.120 -0.001 0.000 0.271 80 V C 1.375 177.510 176.094 0.067 0.000 1.046 80 V CA 0.062 62.421 62.300 0.100 0.000 0.945 80 V CB 1.350 33.228 31.823 0.091 0.000 0.992 80 V HN 0.160 nan 8.190 nan 0.000 0.471 81 I N 3.526 124.105 120.570 0.016 0.000 2.339 81 I HA 0.230 4.399 4.170 -0.001 0.000 0.245 81 I C 1.059 177.085 176.117 -0.153 0.000 1.096 81 I CA 1.198 62.450 61.300 -0.080 0.000 1.408 81 I CB 0.181 38.061 38.000 -0.200 0.000 1.092 81 I HN 0.713 nan 8.210 nan 0.000 0.423 82 A N -0.389 122.304 122.820 -0.212 0.000 2.612 82 A HA 0.695 5.014 4.320 -0.001 0.000 0.293 82 A C -1.443 176.109 177.584 -0.053 0.000 1.075 82 A CA -0.391 51.517 52.037 -0.216 0.000 0.680 82 A CB 1.013 19.667 19.000 -0.577 0.000 1.279 82 A HN 0.489 nan 8.150 nan 0.000 0.411 83 H N -1.647 117.367 119.070 -0.093 0.000 3.068 83 H HA 0.741 5.296 4.556 -0.001 0.000 0.342 83 H C -0.328 174.991 175.328 -0.015 0.000 1.284 83 H CA -0.104 55.904 56.048 -0.067 0.000 1.181 83 H CB 0.803 30.528 29.762 -0.061 0.000 1.898 83 H HN 0.906 nan 8.280 nan 0.000 0.540 84 T N -0.704 113.903 114.554 0.088 0.000 2.862 84 T HA 0.441 4.791 4.350 -0.001 0.000 0.276 84 T C 0.153 174.980 174.700 0.213 0.000 0.974 84 T CA -1.162 60.982 62.100 0.073 0.000 0.966 84 T CB 1.028 69.948 68.868 0.086 0.000 1.072 84 T HN 0.668 nan 8.240 nan 0.000 0.538 85 K N 0.145 120.632 120.400 0.145 0.000 2.149 85 K HA 0.422 4.741 4.320 -0.001 0.000 0.245 85 K C -0.429 176.283 176.600 0.187 0.000 1.024 85 K CA -0.734 55.653 56.287 0.166 0.000 0.899 85 K CB 0.439 33.004 32.500 0.107 0.000 1.038 85 K HN 0.349 nan 8.250 nan 0.000 0.496 86 V N 3.674 123.705 119.914 0.195 0.000 2.470 86 V HA 0.133 4.252 4.120 -0.001 0.000 0.276 86 V C 0.304 176.502 176.094 0.174 0.000 1.040 86 V CA -0.112 62.329 62.300 0.236 0.000 1.008 86 V CB -0.330 31.686 31.823 0.323 0.000 0.990 86 V HN 0.540 nan 8.190 nan 0.000 0.477 87 I N 2.328 123.004 120.570 0.176 0.000 2.797 87 I HA 1.019 5.188 4.170 -0.001 0.000 0.307 87 I C 0.384 176.533 176.117 0.053 0.000 1.033 87 I CA -0.595 60.777 61.300 0.120 0.000 1.071 87 I CB 2.218 40.306 38.000 0.146 0.000 1.255 87 I HN 0.570 nan 8.210 nan 0.000 0.445 88 G N 1.751 110.494 108.800 -0.095 0.000 2.820 88 G HA2 0.681 4.641 3.960 -0.001 0.000 0.291 88 G HA3 0.681 4.641 3.960 -0.001 0.000 0.291 88 G C -0.666 173.873 174.900 -0.603 0.000 1.323 88 G CA -0.782 44.083 45.100 -0.392 0.000 1.055 88 G HN 1.026 nan 8.290 nan 0.000 0.520 89 A N -1.397 120.924 122.820 -0.831 0.000 2.567 89 A HA 0.480 4.800 4.320 -0.001 0.000 0.240 89 A C 1.629 179.123 177.584 -0.150 0.000 1.053 89 A CA 1.517 53.265 52.037 -0.481 0.000 0.755 89 A CB -0.581 18.267 19.000 -0.253 0.000 0.978 89 A HN 2.615 nan 8.150 nan 0.000 0.507 90 G N 1.636 110.426 108.800 -0.016 0.000 2.205 90 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.261 90 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.261 90 G C 0.080 174.990 174.900 0.018 0.000 0.980 90 G CA 0.640 45.746 45.100 0.011 0.000 0.632 90 G HN 0.891 nan 8.290 nan 0.000 0.533 91 E N 0.322 120.533 120.200 0.018 0.000 2.254 91 E HA 0.644 4.994 4.350 -0.001 0.000 0.261 91 E C 0.296 176.939 176.600 0.071 0.000 1.051 91 E CA -0.334 56.086 56.400 0.034 0.000 0.902 91 E CB 1.016 30.728 29.700 0.021 0.000 1.168 91 E HN 0.594 nan 8.360 nan 0.000 0.423 92 K N 0.263 120.698 120.400 0.059 0.000 2.548 92 K HA 0.640 4.959 4.320 -0.001 0.000 0.282 92 K C -1.585 175.046 176.600 0.052 0.000 1.006 92 K CA -0.882 55.444 56.287 0.066 0.000 0.892 92 K CB 2.174 34.704 32.500 0.049 0.000 1.499 92 K HN 0.363 nan 8.250 nan 0.000 0.433 93 D N -0.294 120.136 120.400 0.049 0.000 2.622 93 D HA 0.459 5.099 4.640 -0.001 0.000 0.255 93 D C -1.894 174.418 176.300 0.019 0.000 1.246 93 D CA -0.149 53.873 54.000 0.035 0.000 0.795 93 D CB 2.356 43.187 40.800 0.052 0.000 1.369 93 D HN 0.773 nan 8.370 nan 0.000 0.425 94 S N -0.017 115.685 115.700 0.003 0.000 2.564 94 S HA 0.772 5.242 4.470 -0.001 0.000 0.274 94 S C -1.659 172.935 174.600 -0.011 0.000 1.124 94 S CA -0.779 57.415 58.200 -0.010 0.000 0.869 94 S CB 1.673 64.856 63.200 -0.028 0.000 1.105 94 S HN 0.641 nan 8.310 nan 0.000 0.472 95 V N 1.358 121.276 119.914 0.005 0.000 2.760 95 V HA 0.774 4.893 4.120 -0.001 0.000 0.309 95 V C -1.138 175.016 176.094 0.101 0.000 1.077 95 V CA -0.044 62.273 62.300 0.029 0.000 0.910 95 V CB 2.181 34.008 31.823 0.007 0.000 1.008 95 V HN 1.157 nan 8.190 nan 0.000 0.424 96 T N 7.714 122.319 114.554 0.084 0.000 2.807 96 T HA 0.774 5.124 4.350 -0.001 0.000 0.279 96 T C -0.859 173.934 174.700 0.155 0.000 0.993 96 T CA -0.120 62.012 62.100 0.053 0.000 0.970 96 T CB 0.990 69.832 68.868 -0.044 0.000 0.950 96 T HN 0.737 nan 8.240 nan 0.000 0.441 97 F N -0.617 119.337 119.950 0.006 0.000 2.629 97 F HA 0.765 5.292 4.527 -0.001 0.000 0.316 97 F C -1.064 174.748 175.800 0.020 0.000 1.081 97 F CA -1.687 56.317 58.000 0.007 0.000 0.954 97 F CB 0.574 39.577 39.000 0.004 0.000 1.337 97 F HN 0.192 nan 8.300 nan 0.000 0.474 98 D N 1.227 121.664 120.400 0.062 0.000 2.312 98 D HA 0.303 4.942 4.640 -0.001 0.000 0.252 98 D C 1.016 177.315 176.300 -0.002 0.000 1.150 98 D CA -0.164 53.824 54.000 -0.020 0.000 0.870 98 D CB 1.934 42.755 40.800 0.035 0.000 1.153 98 D HN 0.472 nan 8.370 nan 0.000 0.457 99 V N 2.209 122.059 119.914 -0.107 0.000 2.913 99 V HA -0.188 3.932 4.120 -0.001 0.000 0.260 99 V C 2.212 178.306 176.094 0.000 0.000 1.098 99 V CA 1.753 64.012 62.300 -0.069 0.000 1.121 99 V CB -0.569 31.193 31.823 -0.103 0.000 0.714 99 V HN 0.649 nan 8.190 nan 0.000 0.487 100 S N 0.103 115.809 115.700 0.010 0.000 2.469 100 S HA -0.190 4.280 4.470 -0.001 0.000 0.238 100 S C 1.784 176.408 174.600 0.039 0.000 0.998 100 S CA 1.031 59.245 58.200 0.023 0.000 0.957 100 S CB -0.411 62.802 63.200 0.021 0.000 0.764 100 S HN 0.652 nan 8.310 nan 0.000 0.514 101 K N 0.039 120.472 120.400 0.056 0.000 2.288 101 K HA 0.124 4.443 4.320 -0.001 0.000 0.201 101 K C -0.413 176.181 176.600 -0.010 0.000 1.048 101 K CA 0.217 56.534 56.287 0.050 0.000 0.956 101 K CB -0.210 32.338 32.500 0.080 0.000 0.746 101 K HN 0.293 nan 8.250 nan 0.000 0.461 102 L N 1.330 122.512 121.223 -0.069 0.000 2.315 102 L HA 0.184 4.524 4.340 -0.001 0.000 0.283 102 L C 0.024 176.944 176.870 0.084 0.000 1.089 102 L CA -0.475 54.250 54.840 -0.192 0.000 0.833 102 L CB 0.381 42.288 42.059 -0.252 0.000 1.170 102 L HN -0.019 nan 8.230 nan 0.000 0.442 103 A N 3.863 126.857 122.820 0.290 0.000 2.269 103 A HA 0.692 5.011 4.320 -0.001 0.000 0.302 103 A C 0.548 178.269 177.584 0.228 0.000 1.266 103 A CA -0.446 51.724 52.037 0.221 0.000 0.894 103 A CB 0.188 19.302 19.000 0.190 0.000 1.147 103 A HN 0.834 nan 8.150 nan 0.000 0.537 104 A N 2.153 125.054 122.820 0.134 0.000 2.546 104 A HA 0.484 4.803 4.320 -0.001 0.000 0.243 104 A C 1.573 179.200 177.584 0.072 0.000 1.063 104 A CA 0.861 52.959 52.037 0.101 0.000 0.757 104 A CB -0.482 18.554 19.000 0.061 0.000 0.991 104 A HN 2.648 nan 8.150 nan 0.000 0.503 105 G N 1.506 110.339 108.800 0.054 0.000 2.254 105 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.225 105 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.225 105 G C 0.228 175.114 174.900 -0.023 0.000 1.003 105 G CA 0.445 45.554 45.100 0.016 0.000 0.622 105 G HN 0.944 nan 8.290 nan 0.000 0.507 106 E N 1.204 121.381 120.200 -0.038 0.000 2.319 106 E HA 0.618 4.968 4.350 -0.001 0.000 0.268 106 E C 0.117 176.512 176.600 -0.341 0.000 1.050 106 E CA -0.422 55.848 56.400 -0.218 0.000 0.878 106 E CB 0.514 30.028 29.700 -0.309 0.000 1.066 106 E HN 0.141 nan 8.360 nan 0.000 0.406 107 K N 3.113 123.267 120.400 -0.411 0.000 2.240 107 K HA 0.270 4.589 4.320 -0.001 0.000 0.271 107 K C -1.075 175.259 176.600 -0.445 0.000 1.018 107 K CA -0.435 55.678 56.287 -0.290 0.000 0.874 107 K CB 0.831 33.240 32.500 -0.152 0.000 1.098 107 K HN 0.466 nan 8.250 nan 0.000 0.458 108 Y N -0.523 119.792 120.300 0.025 0.000 2.549 108 Y HA 0.610 5.159 4.550 -0.001 0.000 0.339 108 Y C 0.820 176.756 175.900 0.060 0.000 1.053 108 Y CA -0.671 57.454 58.100 0.042 0.000 1.105 108 Y CB 2.457 40.944 38.460 0.045 0.000 1.258 108 Y HN 0.694 nan 8.280 nan 0.000 0.478 109 G N 0.708 109.669 108.800 0.267 0.000 2.690 109 G HA2 0.608 4.568 3.960 -0.001 0.000 0.291 109 G HA3 0.608 4.568 3.960 -0.001 0.000 0.291 109 G C -2.045 173.052 174.900 0.328 0.000 1.403 109 G CA -0.871 44.348 45.100 0.199 0.000 0.864 109 G HN 0.513 nan 8.290 nan 0.000 0.480 110 F N -0.331 119.727 119.950 0.181 0.000 2.561 110 F HA 0.923 5.450 4.527 -0.001 0.000 0.321 110 F C -0.897 175.117 175.800 0.358 0.000 1.065 110 F CA -1.873 56.233 58.000 0.177 0.000 0.934 110 F CB 1.941 40.913 39.000 -0.045 0.000 1.215 110 F HN 0.651 nan 8.300 nan 0.000 0.471 111 F N 0.341 120.459 119.950 0.279 0.000 2.779 111 F HA 0.642 5.168 4.527 -0.002 0.000 0.316 111 F C -1.750 174.333 175.800 0.471 0.000 1.164 111 F CA -2.126 56.064 58.000 0.317 0.000 0.924 111 F CB 0.646 39.734 39.000 0.147 0.000 1.348 111 F HN 0.874 nan 8.300 nan 0.000 0.467 112 C N 1.779 121.390 119.300 0.518 0.000 2.329 112 C HA 0.676 5.135 4.460 -0.001 0.000 0.329 112 C C 1.187 176.381 174.990 0.341 0.000 1.275 112 C CA 0.419 59.647 59.018 0.350 0.000 1.726 112 C CB 0.386 28.315 27.740 0.315 0.000 2.291 112 C HN 1.041 nan 8.230 nan 0.000 0.514 113 S N 4.203 120.020 115.700 0.195 0.000 2.556 113 S HA 0.176 4.645 4.470 -0.001 0.000 0.216 113 S C 0.169 174.815 174.600 0.076 0.000 0.970 113 S CA -0.278 58.061 58.200 0.232 0.000 0.912 113 S CB -0.343 62.966 63.200 0.181 0.000 0.790 113 S HN 0.766 nan 8.310 nan 0.000 0.504 114 F N 4.059 123.926 119.950 -0.139 0.000 2.572 114 F HA 0.307 4.834 4.527 -0.001 0.000 0.370 114 F C -2.375 173.041 175.800 -0.639 0.000 1.103 114 F CA -1.915 55.765 58.000 -0.533 0.000 1.286 114 F CB 0.193 38.846 39.000 -0.578 0.000 1.105 114 F HN 0.041 nan 8.300 nan 0.000 0.583 115 P HA 0.074 nan 4.420 nan 0.000 0.258 115 P C 0.433 177.647 177.300 -0.142 0.000 1.172 115 P CA 1.708 64.516 63.100 -0.487 0.000 0.762 115 P CB 0.155 31.492 31.700 -0.605 0.000 0.764 116 G N 2.444 111.233 108.800 -0.017 0.000 2.199 116 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 116 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 116 G C 1.028 176.070 174.900 0.236 0.000 0.982 116 G CA 0.183 45.343 45.100 0.101 0.000 0.632 116 G HN 0.672 nan 8.290 nan 0.000 0.529 117 H N -0.433 118.693 119.070 0.094 0.000 2.512 117 H HA 0.259 4.816 4.556 0.001 0.000 0.279 117 H C 2.630 177.997 175.328 0.065 0.000 0.999 117 H CA 0.554 56.655 56.048 0.088 0.000 1.283 117 H CB 0.338 30.186 29.762 0.142 0.000 1.421 117 H HN 0.482 nan 8.280 nan 0.000 0.554 118 I N 1.378 122.081 120.570 0.222 0.000 2.264 118 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 118 I C 2.419 178.585 176.117 0.082 0.000 1.111 118 I CA 1.532 62.944 61.300 0.186 0.000 1.382 118 I CB -0.036 38.042 38.000 0.131 0.000 1.060 118 I HN 0.209 nan 8.210 nan 0.000 0.418 119 S N 0.389 116.116 115.700 0.045 0.000 2.447 119 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 119 S C 1.763 176.361 174.600 -0.004 0.000 1.006 119 S CA 0.979 59.183 58.200 0.007 0.000 0.957 119 S CB -0.222 62.979 63.200 0.001 0.000 0.773 119 S HN 0.499 nan 8.310 nan 0.000 0.507 120 M N -0.084 119.512 119.600 -0.008 0.000 2.414 120 M HA 0.399 4.879 4.480 -0.001 0.000 0.251 120 M C 0.219 176.474 176.300 -0.075 0.000 1.116 120 M CA 0.514 55.785 55.300 -0.050 0.000 1.056 120 M CB -0.064 32.485 32.600 -0.085 0.000 1.388 120 M HN 0.332 nan 8.290 nan 0.000 0.487 121 M N 2.174 121.750 119.600 -0.041 0.000 2.126 121 M HA 0.308 4.787 4.480 -0.001 0.000 0.217 121 M C -0.760 175.667 176.300 0.213 0.000 0.873 121 M CA -0.186 55.072 55.300 -0.071 0.000 0.707 121 M CB 0.942 33.310 32.600 -0.387 0.000 1.515 121 M HN 0.030 nan 8.290 nan 0.000 0.369 122 K N -0.121 120.351 120.400 0.120 0.000 2.548 122 K HA 0.977 5.297 4.320 -0.001 0.000 0.282 122 K C -0.864 175.465 176.600 -0.452 0.000 1.006 122 K CA -1.031 55.209 56.287 -0.078 0.000 0.892 122 K CB 2.367 34.851 32.500 -0.026 0.000 1.499 122 K HN 0.363 nan 8.250 nan 0.000 0.433 123 G N -0.024 108.214 108.800 -0.937 0.000 2.554 123 G HA2 0.502 4.461 3.960 -0.001 0.000 0.306 123 G HA3 0.502 4.461 3.960 -0.001 0.000 0.306 123 G C -1.348 173.256 174.900 -0.494 0.000 1.320 123 G CA -0.484 44.121 45.100 -0.825 0.000 0.800 123 G HN 0.815 nan 8.290 nan 0.000 0.481 124 T N -2.168 112.335 114.554 -0.084 0.000 2.943 124 T HA 0.691 5.040 4.350 -0.001 0.000 0.284 124 T C -0.632 174.232 174.700 0.273 0.000 1.015 124 T CA -0.730 61.422 62.100 0.086 0.000 1.042 124 T CB 1.937 70.844 68.868 0.065 0.000 1.055 124 T HN 0.714 nan 8.240 nan 0.000 0.500 125 V N 2.107 122.159 119.914 0.230 0.000 2.409 125 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 125 V C -0.031 176.136 176.094 0.122 0.000 1.020 125 V CA -0.638 61.773 62.300 0.185 0.000 0.848 125 V CB 1.505 33.439 31.823 0.185 0.000 0.990 125 V HN 1.146 nan 8.190 nan 0.000 0.430 126 T N 6.303 120.893 114.554 0.060 0.000 2.792 126 T HA 0.569 4.918 4.350 -0.001 0.000 0.280 126 T C -0.466 174.232 174.700 -0.002 0.000 0.990 126 T CA -0.455 61.671 62.100 0.042 0.000 0.960 126 T CB 1.283 70.174 68.868 0.038 0.000 0.939 126 T HN 0.193 nan 8.240 nan 0.000 0.439 127 L N 4.483 125.715 121.223 0.014 0.000 2.349 127 L HA 0.533 4.873 4.340 -0.001 0.000 0.275 127 L C 0.491 177.356 176.870 -0.008 0.000 1.115 127 L CA 0.132 54.964 54.840 -0.013 0.000 0.820 127 L CB 0.439 42.507 42.059 0.016 0.000 1.135 127 L HN 0.703 nan 8.230 nan 0.000 0.445 128 K N 0.000 120.388 120.400 -0.020 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 128 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543