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 3m7n_1_E DATA FIRST_RESID 6 DATA SEQUENCE EKPEKLIVDG LRLDGRKFDE LRPIKIEASV LKRADGSCYL EMGKNKVIAA DATA SEQUENCE VFGPREVHPE HLQDPSKAII RYRYNMAPFS VEERKRPGPD RRSIEISKVS DATA SEQUENCE KEAFEAVIMK ELFPRSAIDI FVEVLQADAG SRTACLNAAS VALVDAGVPM DATA SEQUENCE KGMITSVAVG KADGQLVLDP MKEEDNFGEA DMPFAFLIRN GKIESIALLQ DATA SEQUENCE MDGRMTRDEV KQAIELAKKG ALQIYEMQRE AILRRYIEVG EEMDEITE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.440 176.600 -0.267 0.000 1.382 6 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 6 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 7 K N 4.264 124.374 120.400 -0.484 0.000 2.402 7 K HA 0.086 4.406 4.320 -0.001 0.000 0.279 7 K C -1.496 174.746 176.600 -0.596 0.000 1.082 7 K CA -0.958 54.684 56.287 -1.077 0.000 1.080 7 K CB 0.355 32.465 32.500 -0.651 0.000 0.899 7 K HN 0.234 nan 8.250 nan 0.000 0.469 8 P HA -0.223 nan 4.420 nan 0.000 0.221 8 P C -0.015 177.181 177.300 -0.174 0.000 1.141 8 P CA 1.268 64.209 63.100 -0.264 0.000 0.794 8 P CB 0.075 31.662 31.700 -0.187 0.000 0.764 9 E N -2.867 117.219 120.200 -0.191 0.000 5.052 9 E HA -0.416 3.933 4.350 -0.001 0.000 0.167 9 E C 1.359 177.923 176.600 -0.059 0.000 1.146 9 E CA 1.895 58.233 56.400 -0.103 0.000 2.262 9 E CB -1.229 28.425 29.700 -0.077 0.000 1.785 9 E HN 0.101 nan 8.360 nan 0.000 0.455 10 K N -0.361 120.008 120.400 -0.051 0.000 2.230 10 K HA 0.396 4.715 4.320 -0.001 0.000 0.219 10 K C 1.725 178.324 176.600 -0.000 0.000 1.033 10 K CA 1.467 57.742 56.287 -0.019 0.000 0.937 10 K CB 0.081 32.573 32.500 -0.013 0.000 1.018 10 K HN 0.320 nan 8.250 nan 0.000 0.463 11 L N -1.649 119.577 121.223 0.005 0.000 2.562 11 L HA -0.274 4.065 4.340 -0.001 0.000 0.425 11 L C -0.315 176.580 176.870 0.041 0.000 0.852 11 L CA 1.240 56.101 54.840 0.035 0.000 3.307 11 L CB -1.030 41.065 42.059 0.060 0.000 0.645 11 L HN 0.140 nan 8.230 nan 0.000 0.799 12 I N 1.629 122.220 120.570 0.035 0.000 2.418 12 I HA 0.484 4.654 4.170 -0.001 0.000 0.287 12 I C -0.304 175.828 176.117 0.026 0.000 1.008 12 I CA -0.745 60.578 61.300 0.038 0.000 1.104 12 I CB 1.933 39.959 38.000 0.044 0.000 1.264 12 I HN -0.021 nan 8.210 nan 0.000 0.438 13 V N 1.933 121.863 119.914 0.027 0.000 2.531 13 V HA 0.524 4.643 4.120 -0.001 0.000 0.301 13 V C -0.300 175.808 176.094 0.024 0.000 1.034 13 V CA -0.653 61.659 62.300 0.020 0.000 0.865 13 V CB 1.542 33.374 31.823 0.014 0.000 0.995 13 V HN 0.829 nan 8.190 nan 0.000 0.424 14 D N 3.682 124.094 120.400 0.021 0.000 2.708 14 D HA -0.185 4.455 4.640 -0.001 0.000 0.236 14 D C 1.368 177.688 176.300 0.034 0.000 1.146 14 D CA 1.943 55.956 54.000 0.023 0.000 0.662 14 D CB -1.230 39.582 40.800 0.020 0.000 1.059 14 D HN 2.047 nan 8.370 nan 0.000 0.428 15 G N -1.093 107.731 108.800 0.039 0.000 2.166 15 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 15 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 15 G C 0.300 175.245 174.900 0.076 0.000 0.986 15 G CA 0.706 45.843 45.100 0.062 0.000 0.683 15 G HN 0.514 nan 8.290 nan 0.000 0.527 16 L N -0.192 121.065 121.223 0.057 0.000 2.346 16 L HA 0.614 4.953 4.340 -0.001 0.000 0.274 16 L C 1.011 177.912 176.870 0.052 0.000 1.007 16 L CA -1.234 53.638 54.840 0.054 0.000 0.818 16 L CB 1.489 43.571 42.059 0.039 0.000 1.284 16 L HN 0.078 nan 8.230 nan 0.000 0.424 17 R N 1.259 121.793 120.500 0.056 0.000 2.546 17 R HA 0.223 4.562 4.340 -0.001 0.000 0.266 17 R C 0.684 177.010 176.300 0.043 0.000 1.086 17 R CA -0.960 55.173 56.100 0.055 0.000 1.160 17 R CB 0.624 30.961 30.300 0.062 0.000 1.138 17 R HN 0.370 nan 8.270 nan 0.000 0.567 18 L N 1.536 122.785 121.223 0.044 0.000 2.189 18 L HA -0.217 4.123 4.340 -0.001 0.000 0.214 18 L C 1.504 178.395 176.870 0.035 0.000 1.097 18 L CA 1.829 56.691 54.840 0.037 0.000 0.764 18 L CB -0.923 41.162 42.059 0.042 0.000 0.900 18 L HN 0.728 nan 8.230 nan 0.000 0.436 19 D N -2.736 117.687 120.400 0.038 0.000 2.369 19 D HA 0.191 4.831 4.640 -0.001 0.000 0.211 19 D C 1.564 177.881 176.300 0.028 0.000 1.077 19 D CA 0.747 54.767 54.000 0.033 0.000 0.842 19 D CB 0.191 41.013 40.800 0.036 0.000 0.947 19 D HN 0.245 nan 8.370 nan 0.000 0.509 20 G N 1.064 109.882 108.800 0.029 0.000 2.213 20 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.236 20 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.236 20 G C 0.444 175.358 174.900 0.024 0.000 0.991 20 G CA 0.045 45.160 45.100 0.025 0.000 0.629 20 G HN 0.643 nan 8.290 nan 0.000 0.517 21 R N 0.375 120.889 120.500 0.024 0.000 2.583 21 R HA 0.726 5.066 4.340 -0.001 0.000 0.268 21 R C -0.051 176.264 176.300 0.024 0.000 1.101 21 R CA -0.283 55.825 56.100 0.014 0.000 1.180 21 R CB 0.647 30.950 30.300 0.006 0.000 1.128 21 R HN 0.108 nan 8.270 nan 0.000 0.568 22 K N 0.227 120.624 120.400 -0.004 0.000 2.109 22 K HA 0.134 4.454 4.320 -0.001 0.000 0.243 22 K C 0.807 177.401 176.600 -0.011 0.000 1.006 22 K CA -0.456 55.837 56.287 0.010 0.000 0.917 22 K CB 0.220 32.690 32.500 -0.050 0.000 1.081 22 K HN 0.630 nan 8.250 nan 0.000 0.468 23 F N 0.346 120.307 119.950 0.018 0.000 2.192 23 F HA -0.176 4.351 4.527 -0.001 0.000 0.301 23 F C 0.944 176.756 175.800 0.020 0.000 1.079 23 F CA 1.275 59.288 58.000 0.021 0.000 1.303 23 F CB -0.231 38.780 39.000 0.018 0.000 1.024 23 F HN 0.537 nan 8.300 nan 0.000 0.494 24 D N -0.375 119.434 120.400 -0.986 0.000 2.463 24 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 24 D C -0.510 175.588 176.300 -0.337 0.000 1.174 24 D CA -0.316 53.253 54.000 -0.719 0.000 0.829 24 D CB -0.770 39.392 40.800 -1.063 0.000 0.993 24 D HN 0.513 nan 8.370 nan 0.000 0.497 25 E N 0.564 120.634 120.200 -0.218 0.000 2.175 25 E HA 0.399 4.749 4.350 -0.001 0.000 0.278 25 E C -0.039 176.528 176.600 -0.055 0.000 0.969 25 E CA -0.823 55.507 56.400 -0.117 0.000 0.796 25 E CB 2.309 31.956 29.700 -0.088 0.000 1.104 25 E HN 0.141 nan 8.360 nan 0.000 0.395 26 L N 2.617 123.818 121.223 -0.036 0.000 2.464 26 L HA 0.257 4.597 4.340 -0.001 0.000 0.264 26 L C 0.907 177.777 176.870 0.001 0.000 1.199 26 L CA -0.225 54.611 54.840 -0.007 0.000 0.818 26 L CB 0.280 42.339 42.059 0.000 0.000 1.102 26 L HN 0.362 nan 8.230 nan 0.000 0.473 27 R N 1.376 121.884 120.500 0.014 0.000 2.679 27 R HA 0.214 4.554 4.340 -0.001 0.000 0.269 27 R C -2.205 174.103 176.300 0.013 0.000 1.076 27 R CA -1.551 54.559 56.100 0.017 0.000 1.160 27 R CB -0.086 30.229 30.300 0.025 0.000 1.054 27 R HN 0.336 nan 8.270 nan 0.000 0.507 28 P HA -0.028 nan 4.420 nan 0.000 0.264 28 P C -0.662 176.645 177.300 0.012 0.000 1.183 28 P CA 0.791 63.899 63.100 0.013 0.000 0.763 28 P CB 0.431 32.141 31.700 0.017 0.000 0.807 29 I N 2.313 122.888 120.570 0.009 0.000 2.582 29 I HA 0.408 4.578 4.170 -0.001 0.000 0.292 29 I C 0.034 176.153 176.117 0.003 0.000 1.066 29 I CA -0.799 60.502 61.300 0.002 0.000 1.053 29 I CB 2.442 40.444 38.000 0.004 0.000 1.241 29 I HN 0.163 nan 8.210 nan 0.000 0.421 30 K N 7.133 127.528 120.400 -0.007 0.000 2.443 30 K HA 0.686 5.005 4.320 -0.001 0.000 0.252 30 K C -1.798 174.793 176.600 -0.014 0.000 0.933 30 K CA -0.522 55.770 56.287 0.009 0.000 0.792 30 K CB 2.062 34.590 32.500 0.047 0.000 1.185 30 K HN 0.552 nan 8.250 nan 0.000 0.425 31 I N 2.874 123.450 120.570 0.009 0.000 2.499 31 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 31 I C -0.861 175.282 176.117 0.043 0.000 1.048 31 I CA -0.670 60.634 61.300 0.007 0.000 1.062 31 I CB 2.136 40.135 38.000 -0.002 0.000 1.238 31 I HN 0.635 nan 8.210 nan 0.000 0.426 32 E N 5.177 125.423 120.200 0.077 0.000 2.246 32 E HA 0.713 5.062 4.350 -0.001 0.000 0.266 32 E C -1.308 175.337 176.600 0.075 0.000 0.880 32 E CA -0.604 55.849 56.400 0.087 0.000 0.762 32 E CB 2.160 31.937 29.700 0.128 0.000 1.180 32 E HN 0.741 nan 8.360 nan 0.000 0.416 33 A N 2.467 125.314 122.820 0.046 0.000 2.279 33 A HA 0.523 4.842 4.320 -0.001 0.000 0.303 33 A C 0.022 177.620 177.584 0.023 0.000 1.108 33 A CA -0.033 52.023 52.037 0.031 0.000 0.830 33 A CB 0.644 19.658 19.000 0.023 0.000 1.106 33 A HN 0.823 nan 8.150 nan 0.000 0.493 34 S N -1.025 114.679 115.700 0.007 0.000 3.527 34 S HA -0.143 4.326 4.470 -0.001 0.000 0.409 34 S C 0.604 175.204 174.600 -0.001 0.000 0.900 34 S CA 0.706 58.902 58.200 -0.007 0.000 1.320 34 S CB -2.082 61.114 63.200 -0.007 0.000 0.915 34 S HN 2.047 nan 8.310 nan 0.000 0.575 35 V N -2.387 117.530 119.914 0.005 0.000 3.578 35 V HA 0.486 4.606 4.120 -0.001 0.000 0.290 35 V C 0.324 176.411 176.094 -0.012 0.000 1.376 35 V CA 0.225 62.527 62.300 0.003 0.000 1.083 35 V CB 0.144 31.985 31.823 0.030 0.000 0.911 35 V HN 0.542 nan 8.190 nan 0.000 0.433 36 L N 1.055 122.267 121.223 -0.019 0.000 2.362 36 L HA 0.516 4.855 4.340 -0.001 0.000 0.275 36 L C 1.127 177.978 176.870 -0.032 0.000 0.998 36 L CA -0.468 54.358 54.840 -0.024 0.000 0.820 36 L CB 2.229 44.271 42.059 -0.028 0.000 1.270 36 L HN 0.016 nan 8.230 nan 0.000 0.415 37 K N 1.816 122.205 120.400 -0.019 0.000 2.025 37 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 37 K C 1.709 178.302 176.600 -0.011 0.000 1.049 37 K CA 1.158 57.435 56.287 -0.016 0.000 0.933 37 K CB 0.294 32.788 32.500 -0.009 0.000 0.714 37 K HN 0.470 nan 8.250 nan 0.000 0.438 38 R N 0.297 120.804 120.500 0.012 0.000 2.240 38 R HA 0.158 4.497 4.340 -0.001 0.000 0.203 38 R C 0.461 176.801 176.300 0.067 0.000 1.011 38 R CA 0.494 56.630 56.100 0.059 0.000 1.007 38 R CB -0.229 30.130 30.300 0.097 0.000 0.911 38 R HN 0.175 nan 8.270 nan 0.000 0.468 39 A N 1.292 124.054 122.820 -0.097 0.000 2.322 39 A HA 0.173 4.492 4.320 -0.001 0.000 0.269 39 A C 0.485 177.857 177.584 -0.354 0.000 1.094 39 A CA -0.505 51.235 52.037 -0.496 0.000 0.807 39 A CB 0.571 19.191 19.000 -0.632 0.000 1.047 39 A HN 0.020 nan 8.150 nan 0.000 0.487 40 D N 0.860 120.997 120.400 -0.439 0.000 2.178 40 D HA 0.065 4.704 4.640 -0.001 0.000 0.201 40 D C 0.890 177.068 176.300 -0.203 0.000 0.980 40 D CA 2.025 55.885 54.000 -0.234 0.000 0.842 40 D CB 0.085 40.773 40.800 -0.187 0.000 0.948 40 D HN 0.709 nan 8.370 nan 0.000 0.472 41 G N -0.925 107.715 108.800 -0.266 0.000 2.733 41 G HA2 0.517 4.477 3.960 -0.001 0.000 0.297 41 G HA3 0.517 4.477 3.960 -0.001 0.000 0.297 41 G C -1.176 173.618 174.900 -0.177 0.000 1.422 41 G CA -0.347 44.649 45.100 -0.173 0.000 0.942 41 G HN 0.110 nan 8.290 nan 0.000 0.510 42 S N -1.817 113.822 115.700 -0.101 0.000 2.625 42 S HA 0.785 5.255 4.470 -0.001 0.000 0.271 42 S C -1.252 173.340 174.600 -0.015 0.000 1.161 42 S CA -0.833 57.326 58.200 -0.067 0.000 0.820 42 S CB 1.665 64.829 63.200 -0.060 0.000 1.137 42 S HN 1.974 nan 8.310 nan 0.000 0.470 43 C N 1.617 120.927 119.300 0.018 0.000 2.871 43 C HA 0.689 5.148 4.460 -0.001 0.000 0.378 43 C C -1.723 173.327 174.990 0.100 0.000 1.052 43 C CA -0.505 58.542 59.018 0.049 0.000 1.250 43 C CB 0.106 27.862 27.740 0.027 0.000 1.689 43 C HN 1.011 nan 8.230 nan 0.000 0.506 44 Y N 6.847 127.151 120.300 0.007 0.000 2.323 44 Y HA 0.791 5.340 4.550 -0.001 0.000 0.331 44 Y C -0.854 175.061 175.900 0.024 0.000 1.092 44 Y CA -0.764 57.345 58.100 0.016 0.000 1.150 44 Y CB 0.974 39.442 38.460 0.013 0.000 1.200 44 Y HN 0.787 nan 8.280 nan 0.000 0.472 45 L N 6.437 127.224 121.223 -0.727 0.000 2.464 45 L HA 0.507 4.847 4.340 -0.001 0.000 0.266 45 L C -1.565 174.965 176.870 -0.567 0.000 0.965 45 L CA -0.497 54.081 54.840 -0.438 0.000 0.833 45 L CB 2.092 44.041 42.059 -0.182 0.000 1.296 45 L HN 0.849 nan 8.230 nan 0.000 0.405 46 E N 4.689 124.687 120.200 -0.338 0.000 2.207 46 E HA 0.622 4.971 4.350 -0.001 0.000 0.270 46 E C -1.018 175.536 176.600 -0.077 0.000 0.927 46 E CA -0.644 55.643 56.400 -0.188 0.000 0.799 46 E CB 2.969 32.615 29.700 -0.090 0.000 1.172 46 E HN 0.601 nan 8.360 nan 0.000 0.404 47 M N 2.397 121.975 119.600 -0.036 0.000 2.295 47 M HA 0.302 4.782 4.480 -0.001 0.000 0.219 47 M C -0.111 176.198 176.300 0.014 0.000 0.981 47 M CA 0.174 55.472 55.300 -0.003 0.000 1.019 47 M CB 0.614 33.218 32.600 0.007 0.000 2.528 47 M HN 0.756 nan 8.290 nan 0.000 0.445 48 G N 3.772 112.583 108.800 0.019 0.000 2.583 48 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.292 48 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.292 48 G C 0.165 175.084 174.900 0.031 0.000 1.203 48 G CA 0.541 45.657 45.100 0.028 0.000 0.987 48 G HN 0.735 nan 8.290 nan 0.000 0.554 49 K N 1.315 121.738 120.400 0.039 0.000 2.487 49 K HA 0.079 4.399 4.320 -0.001 0.000 0.192 49 K C 0.660 177.289 176.600 0.048 0.000 1.027 49 K CA -0.052 56.263 56.287 0.047 0.000 1.054 49 K CB -0.090 32.440 32.500 0.051 0.000 0.824 49 K HN 0.346 nan 8.250 nan 0.000 0.510 50 N N 2.502 121.224 118.700 0.037 0.000 2.492 50 N HA 0.024 4.763 4.740 -0.001 0.000 0.262 50 N C -0.640 174.875 175.510 0.010 0.000 1.202 50 N CA 0.696 53.766 53.050 0.033 0.000 0.926 50 N CB 0.764 39.269 38.487 0.030 0.000 1.078 50 N HN 0.020 nan 8.380 nan 0.000 0.454 51 K N 1.388 121.804 120.400 0.026 0.000 2.579 51 K HA 0.394 4.714 4.320 -0.001 0.000 0.250 51 K C -0.743 175.863 176.600 0.010 0.000 0.952 51 K CA -0.702 55.587 56.287 0.004 0.000 0.857 51 K CB 1.863 34.457 32.500 0.156 0.000 1.123 51 K HN 0.345 nan 8.250 nan 0.000 0.433 52 V N 0.459 120.307 119.914 -0.110 0.000 3.040 52 V HA 0.725 4.844 4.120 -0.001 0.000 0.312 52 V C -0.828 175.257 176.094 -0.014 0.000 1.115 52 V CA -1.006 61.275 62.300 -0.033 0.000 0.998 52 V CB 2.063 33.873 31.823 -0.022 0.000 1.042 52 V HN 0.793 nan 8.190 nan 0.000 0.433 53 I N 2.146 122.756 120.570 0.066 0.000 2.582 53 I HA 0.908 5.078 4.170 -0.001 0.000 0.292 53 I C -0.230 175.919 176.117 0.053 0.000 1.066 53 I CA -0.593 60.773 61.300 0.110 0.000 1.053 53 I CB 1.847 39.965 38.000 0.196 0.000 1.241 53 I HN 1.218 nan 8.210 nan 0.000 0.421 54 A N 5.579 128.423 122.820 0.040 0.000 2.401 54 A HA 0.993 5.312 4.320 -0.001 0.000 0.310 54 A C -1.319 176.261 177.584 -0.007 0.000 1.075 54 A CA -0.341 51.698 52.037 0.005 0.000 0.746 54 A CB 1.725 20.716 19.000 -0.015 0.000 1.277 54 A HN 1.026 nan 8.150 nan 0.000 0.425 55 A N 0.758 123.575 122.820 -0.004 0.000 2.488 55 A HA 0.695 5.015 4.320 -0.001 0.000 0.298 55 A C -1.390 176.139 177.584 -0.093 0.000 1.044 55 A CA -0.406 51.592 52.037 -0.065 0.000 0.693 55 A CB 1.471 20.498 19.000 0.045 0.000 1.272 55 A HN 1.349 nan 8.150 nan 0.000 0.402 56 V N 1.794 121.508 119.914 -0.334 0.000 2.540 56 V HA 0.684 4.804 4.120 -0.001 0.000 0.302 56 V C -1.402 174.377 176.094 -0.524 0.000 1.035 56 V CA -0.317 61.819 62.300 -0.273 0.000 0.873 56 V CB 1.404 33.101 31.823 -0.211 0.000 0.992 56 V HN 0.714 nan 8.190 nan 0.000 0.428 57 F N 2.502 122.452 119.950 -0.000 0.000 2.536 57 F HA 0.896 5.423 4.527 -0.001 0.000 0.322 57 F C 0.586 176.351 175.800 -0.059 0.000 1.144 57 F CA -0.185 57.809 58.000 -0.010 0.000 0.924 57 F CB 2.238 41.267 39.000 0.048 0.000 1.181 57 F HN 0.823 nan 8.300 nan 0.000 0.438 58 G N 2.758 111.581 108.800 0.038 0.000 2.359 58 G HA2 0.288 4.248 3.960 -0.001 0.000 0.314 58 G HA3 0.288 4.248 3.960 -0.001 0.000 0.314 58 G C -3.440 171.338 174.900 -0.204 0.000 1.364 58 G CA -1.237 43.820 45.100 -0.071 0.000 0.978 58 G HN 0.301 nan 8.290 nan 0.000 0.615 59 P HA 0.429 nan 4.420 nan 0.000 0.267 59 P C 0.089 177.289 177.300 -0.168 0.000 1.205 59 P CA 0.039 62.924 63.100 -0.358 0.000 0.765 59 P CB 0.603 31.839 31.700 -0.773 0.000 0.828 60 R N 0.801 121.256 120.500 -0.076 0.000 2.962 60 R HA 0.657 4.997 4.340 -0.001 0.000 0.256 60 R C -0.864 175.428 176.300 -0.013 0.000 1.199 60 R CA -1.007 55.071 56.100 -0.037 0.000 1.012 60 R CB 1.005 31.291 30.300 -0.024 0.000 1.289 60 R HN 0.322 nan 8.270 nan 0.000 0.462 61 E N -1.530 118.656 120.200 -0.023 0.000 9.216 61 E HA -0.211 4.138 4.350 -0.001 0.000 0.459 61 E C 0.438 177.090 176.600 0.087 0.000 1.406 61 E CA 0.566 56.965 56.400 -0.002 0.000 2.442 61 E CB -0.307 29.373 29.700 -0.034 0.000 1.033 61 E HN 0.364 nan 8.360 nan 0.000 0.376 62 V N 0.075 120.101 119.914 0.186 0.000 2.249 62 V HA -0.035 4.084 4.120 -0.001 0.000 0.239 62 V C 0.789 176.949 176.094 0.110 0.000 1.038 62 V CA 2.092 64.469 62.300 0.129 0.000 1.005 62 V CB -0.227 31.648 31.823 0.087 0.000 0.646 62 V HN 0.636 nan 8.190 nan 0.000 0.455 63 H N -2.338 116.710 119.070 -0.036 0.000 3.005 63 H HA 0.182 4.737 4.556 -0.001 0.000 0.311 63 H C -2.610 172.659 175.328 -0.099 0.000 1.366 63 H CA -0.760 55.254 56.048 -0.057 0.000 1.210 63 H CB 1.506 31.248 29.762 -0.034 0.000 1.894 63 H HN -0.105 nan 8.280 nan 0.000 0.520 64 P HA -0.076 nan 4.420 nan 0.000 0.211 64 P C 0.544 177.435 177.300 -0.682 0.000 1.179 64 P CA 1.702 63.869 63.100 -1.556 0.000 0.910 64 P CB 0.663 31.893 31.700 -0.783 0.000 0.785 65 E N -3.866 116.067 120.200 -0.445 0.000 3.902 65 E HA -0.004 4.346 4.350 -0.001 0.000 0.247 65 E C 2.017 178.531 176.600 -0.144 0.000 1.284 65 E CA 0.241 56.530 56.400 -0.184 0.000 1.773 65 E CB -0.743 28.928 29.700 -0.048 0.000 1.684 65 E HN 0.386 nan 8.360 nan 0.000 0.762 66 H N 1.930 120.963 119.070 -0.061 0.000 2.457 66 H HA 0.097 4.653 4.556 -0.001 0.000 0.294 66 H C 2.164 177.477 175.328 -0.024 0.000 1.064 66 H CA 0.771 56.798 56.048 -0.034 0.000 1.330 66 H CB -0.329 29.415 29.762 -0.030 0.000 1.395 66 H HN 0.065 nan 8.280 nan 0.000 0.541 67 L N 1.145 122.101 121.223 -0.446 0.000 2.083 67 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 67 L C 1.594 178.416 176.870 -0.080 0.000 1.083 67 L CA 0.830 55.545 54.840 -0.208 0.000 0.752 67 L CB -0.499 41.408 42.059 -0.253 0.000 0.899 67 L HN 0.363 nan 8.230 nan 0.000 0.433 68 Q N 1.614 121.365 119.800 -0.080 0.000 2.348 68 Q HA -0.160 4.180 4.340 -0.001 0.000 0.331 68 Q C -0.424 175.581 176.000 0.009 0.000 1.099 68 Q CA 0.540 56.334 55.803 -0.015 0.000 1.021 68 Q CB 0.450 29.186 28.738 -0.005 0.000 1.166 68 Q HN 0.088 nan 8.270 nan 0.000 0.393 69 D N 4.895 125.310 120.400 0.025 0.000 2.256 69 D HA 0.238 4.878 4.640 -0.001 0.000 0.240 69 D C -1.853 174.467 176.300 0.033 0.000 1.062 69 D CA -2.358 51.659 54.000 0.029 0.000 0.832 69 D CB 1.725 42.544 40.800 0.032 0.000 1.135 69 D HN 0.421 nan 8.370 nan 0.000 0.484 70 P HA -0.125 nan 4.420 nan 0.000 0.216 70 P C 1.129 178.444 177.300 0.026 0.000 1.153 70 P CA 1.051 64.167 63.100 0.026 0.000 0.844 70 P CB 0.196 31.909 31.700 0.021 0.000 0.787 71 S N -1.039 114.674 115.700 0.022 0.000 2.501 71 S HA 0.052 4.522 4.470 -0.001 0.000 0.220 71 S C 0.806 175.417 174.600 0.018 0.000 0.997 71 S CA -0.055 58.155 58.200 0.016 0.000 0.919 71 S CB -0.667 62.540 63.200 0.012 0.000 0.778 71 S HN 0.363 nan 8.310 nan 0.000 0.523 72 K N -0.689 119.730 120.400 0.032 0.000 2.607 72 K HA 0.730 5.050 4.320 -0.001 0.000 0.287 72 K C -1.057 175.585 176.600 0.071 0.000 0.996 72 K CA -0.842 55.471 56.287 0.043 0.000 0.876 72 K CB 0.895 33.416 32.500 0.035 0.000 1.496 72 K HN 0.023 nan 8.250 nan 0.000 0.415 73 A N 1.577 124.461 122.820 0.106 0.000 2.366 73 A HA 0.528 4.847 4.320 -0.001 0.000 0.249 73 A C 0.336 177.973 177.584 0.088 0.000 1.084 73 A CA -0.752 51.360 52.037 0.126 0.000 0.794 73 A CB -0.283 18.839 19.000 0.203 0.000 1.034 73 A HN 0.708 nan 8.150 nan 0.000 0.491 74 I N -0.987 119.626 120.570 0.071 0.000 2.607 74 I HA 0.663 4.833 4.170 -0.001 0.000 0.305 74 I C -0.873 175.275 176.117 0.052 0.000 0.995 74 I CA -0.899 60.434 61.300 0.055 0.000 1.148 74 I CB 1.338 39.362 38.000 0.039 0.000 1.323 74 I HN 0.276 nan 8.210 nan 0.000 0.461 75 I N 3.518 124.118 120.570 0.051 0.000 2.474 75 I HA 0.538 4.707 4.170 -0.001 0.000 0.294 75 I C -0.126 176.012 176.117 0.035 0.000 1.005 75 I CA -0.522 60.806 61.300 0.047 0.000 1.113 75 I CB 1.619 39.669 38.000 0.084 0.000 1.289 75 I HN 0.745 nan 8.210 nan 0.000 0.436 76 R N 4.841 125.338 120.500 -0.006 0.000 2.686 76 R HA 0.593 4.933 4.340 -0.001 0.000 0.286 76 R C -1.673 174.598 176.300 -0.049 0.000 0.969 76 R CA -0.889 55.194 56.100 -0.027 0.000 0.898 76 R CB 3.041 33.293 30.300 -0.080 0.000 1.183 76 R HN 0.595 nan 8.270 nan 0.000 0.456 77 Y N 1.441 121.658 120.300 -0.138 0.000 2.396 77 Y HA 0.393 4.943 4.550 -0.001 0.000 0.332 77 Y C -1.223 174.630 175.900 -0.078 0.000 1.034 77 Y CA -0.850 57.172 58.100 -0.131 0.000 1.057 77 Y CB 1.856 40.312 38.460 -0.006 0.000 1.220 77 Y HN 0.488 nan 8.280 nan 0.000 0.440 78 R N 5.741 126.138 120.500 -0.173 0.000 2.439 78 R HA 0.332 4.671 4.340 -0.001 0.000 0.310 78 R C -2.238 174.116 176.300 0.091 0.000 0.955 78 R CA -0.772 55.361 56.100 0.056 0.000 0.853 78 R CB 1.202 31.551 30.300 0.083 0.000 1.171 78 R HN 0.779 nan 8.270 nan 0.000 0.449 79 Y N 4.294 124.677 120.300 0.138 0.000 2.331 79 Y HA 0.452 5.002 4.550 -0.001 0.000 0.338 79 Y C -1.302 174.649 175.900 0.085 0.000 0.992 79 Y CA -0.592 57.591 58.100 0.139 0.000 1.121 79 Y CB 1.207 39.808 38.460 0.234 0.000 1.184 79 Y HN 0.687 nan 8.280 nan 0.000 0.469 80 N N 5.874 124.337 118.700 -0.395 0.000 2.336 80 N HA 0.389 5.129 4.740 -0.001 0.000 0.290 80 N C -1.765 173.493 175.510 -0.420 0.000 1.058 80 N CA -0.571 52.311 53.050 -0.281 0.000 0.865 80 N CB 1.449 39.877 38.487 -0.098 0.000 1.581 80 N HN 0.693 nan 8.380 nan 0.000 0.480 81 M N 2.306 121.714 119.600 -0.321 0.000 2.238 81 M HA 0.567 5.047 4.480 -0.001 0.000 0.350 81 M C 0.288 176.428 176.300 -0.266 0.000 1.138 81 M CA -0.975 54.155 55.300 -0.284 0.000 1.040 81 M CB 1.618 34.115 32.600 -0.173 0.000 1.639 81 M HN 0.597 nan 8.290 nan 0.000 0.451 82 A N 3.990 126.582 122.820 -0.379 0.000 2.407 82 A HA 0.370 4.689 4.320 -0.001 0.000 0.248 82 A C -1.776 175.457 177.584 -0.585 0.000 1.082 82 A CA -1.270 50.411 52.037 -0.594 0.000 0.785 82 A CB -0.298 18.049 19.000 -1.088 0.000 1.020 82 A HN 0.634 nan 8.150 nan 0.000 0.489 83 P HA -0.161 nan 4.420 nan 0.000 0.218 83 P C 0.655 177.873 177.300 -0.138 0.000 1.146 83 P CA 1.603 64.580 63.100 -0.205 0.000 0.813 83 P CB -0.081 31.573 31.700 -0.076 0.000 0.778 84 F N -2.456 117.495 119.950 0.002 0.000 2.693 84 F HA 0.322 4.849 4.527 -0.001 0.000 0.303 84 F C 1.582 177.388 175.800 0.011 0.000 1.097 84 F CA 0.006 58.010 58.000 0.007 0.000 1.330 84 F CB -1.047 37.957 39.000 0.006 0.000 1.067 84 F HN -0.166 nan 8.300 nan 0.000 0.565 85 S N 0.098 115.751 115.700 -0.079 0.000 2.527 85 S HA 0.147 4.616 4.470 -0.001 0.000 0.222 85 S C 0.618 175.251 174.600 0.056 0.000 0.985 85 S CA 0.375 58.591 58.200 0.026 0.000 0.921 85 S CB -0.949 62.181 63.200 -0.116 0.000 0.772 85 S HN 0.280 nan 8.310 nan 0.000 0.529 86 V N -1.589 118.349 119.914 0.041 0.000 3.166 86 V HA 0.645 4.764 4.120 -0.001 0.000 0.317 86 V C 0.934 177.062 176.094 0.056 0.000 1.136 86 V CA -0.955 61.370 62.300 0.043 0.000 1.035 86 V CB 1.145 32.981 31.823 0.022 0.000 1.110 86 V HN -0.010 nan 8.190 nan 0.000 0.450 87 E N 0.242 120.470 120.200 0.048 0.000 2.077 87 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 87 E C 0.404 177.032 176.600 0.046 0.000 0.989 87 E CA 1.596 58.026 56.400 0.049 0.000 0.800 87 E CB 0.008 29.734 29.700 0.043 0.000 0.746 87 E HN 0.758 nan 8.360 nan 0.000 0.452 88 E N 1.238 121.461 120.200 0.038 0.000 2.129 88 E HA 0.145 4.495 4.350 -0.001 0.000 0.268 88 E C -0.462 176.158 176.600 0.033 0.000 0.900 88 E CA -0.587 55.834 56.400 0.034 0.000 0.755 88 E CB 1.355 31.071 29.700 0.027 0.000 1.117 88 E HN 0.061 nan 8.360 nan 0.000 0.410 89 R N 3.092 123.616 120.500 0.040 0.000 2.481 89 R HA -0.106 4.234 4.340 -0.001 0.000 0.291 89 R C -0.145 176.165 176.300 0.018 0.000 0.934 89 R CA 0.808 56.931 56.100 0.039 0.000 1.116 89 R CB 0.330 30.659 30.300 0.049 0.000 0.895 89 R HN 0.387 nan 8.270 nan 0.000 0.410 90 K N 5.221 125.620 120.400 -0.001 0.000 2.265 90 K HA 0.142 4.462 4.320 -0.001 0.000 0.267 90 K C -0.452 176.138 176.600 -0.017 0.000 0.994 90 K CA -0.801 55.480 56.287 -0.009 0.000 0.860 90 K CB 0.745 33.234 32.500 -0.018 0.000 1.099 90 K HN 0.611 nan 8.250 nan 0.000 0.448 91 R N 4.239 124.735 120.500 -0.006 0.000 2.504 91 R HA 0.073 4.413 4.340 -0.001 0.000 0.291 91 R C -2.110 174.181 176.300 -0.015 0.000 0.974 91 R CA -0.919 55.177 56.100 -0.006 0.000 1.077 91 R CB -0.619 29.681 30.300 0.001 0.000 0.926 91 R HN 0.316 nan 8.270 nan 0.000 0.407 92 P HA 0.224 nan 4.420 nan 0.000 0.270 92 P C 0.194 177.485 177.300 -0.014 0.000 1.223 92 P CA 0.420 63.502 63.100 -0.030 0.000 0.785 92 P CB 0.690 32.372 31.700 -0.030 0.000 0.923 93 G N 0.891 109.684 108.800 -0.011 0.000 2.629 93 G HA2 0.030 3.989 3.960 -0.001 0.000 0.686 93 G HA3 0.030 3.989 3.960 -0.001 0.000 0.686 93 G C -3.224 171.687 174.900 0.018 0.000 1.232 93 G CA -1.045 44.058 45.100 0.005 0.000 0.803 93 G HN 0.509 nan 8.290 nan 0.000 0.638 94 P HA 0.428 nan 4.420 nan 0.000 0.275 94 P C -0.519 176.807 177.300 0.044 0.000 1.227 94 P CA -0.221 62.911 63.100 0.053 0.000 0.781 94 P CB 0.984 32.721 31.700 0.062 0.000 0.906 95 D N 0.919 121.351 120.400 0.053 0.000 2.506 95 D HA 0.280 4.920 4.640 -0.001 0.000 0.254 95 D C 0.941 177.264 176.300 0.039 0.000 1.089 95 D CA -0.837 53.187 54.000 0.039 0.000 1.050 95 D CB 0.803 41.624 40.800 0.035 0.000 1.221 95 D HN 0.079 nan 8.370 nan 0.000 0.589 96 R N -0.755 119.759 120.500 0.023 0.000 2.081 96 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 96 R C 2.304 178.608 176.300 0.006 0.000 1.131 96 R CA 1.397 57.505 56.100 0.013 0.000 0.960 96 R CB -0.274 30.027 30.300 0.003 0.000 0.856 96 R HN 0.462 nan 8.270 nan 0.000 0.436 97 R N 0.586 121.090 120.500 0.007 0.000 2.073 97 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 97 R C 1.955 178.248 176.300 -0.013 0.000 1.134 97 R CA 2.019 58.112 56.100 -0.013 0.000 0.952 97 R CB -0.137 30.161 30.300 -0.004 0.000 0.850 97 R HN 0.093 nan 8.270 nan 0.000 0.433 98 S N 0.610 116.354 115.700 0.073 0.000 2.402 98 S HA -0.065 4.405 4.470 -0.001 0.000 0.229 98 S C 1.870 176.539 174.600 0.115 0.000 1.021 98 S CA 1.187 59.494 58.200 0.178 0.000 0.974 98 S CB -0.132 63.231 63.200 0.273 0.000 0.800 98 S HN 0.313 nan 8.310 nan 0.000 0.484 99 I N 1.232 121.843 120.570 0.068 0.000 2.252 99 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 99 I C 2.781 178.907 176.117 0.014 0.000 1.102 99 I CA 1.117 62.448 61.300 0.052 0.000 1.385 99 I CB -0.256 37.766 38.000 0.037 0.000 1.064 99 I HN 0.282 nan 8.210 nan 0.000 0.414 100 E N 1.225 121.413 120.200 -0.021 0.000 2.047 100 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 100 E C 2.341 178.881 176.600 -0.099 0.000 0.987 100 E CA 1.337 57.703 56.400 -0.057 0.000 0.799 100 E CB -0.017 29.642 29.700 -0.068 0.000 0.752 100 E HN 0.473 nan 8.360 nan 0.000 0.449 101 I N 0.749 121.227 120.570 -0.152 0.000 2.226 101 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 101 I C 2.477 178.503 176.117 -0.151 0.000 1.100 101 I CA 0.845 61.990 61.300 -0.259 0.000 1.374 101 I CB -0.213 37.423 38.000 -0.607 0.000 1.057 101 I HN -0.000 nan 8.210 nan 0.000 0.413 102 S N 0.444 116.150 115.700 0.010 0.000 2.370 102 S HA -0.252 4.217 4.470 -0.001 0.000 0.226 102 S C 1.990 176.603 174.600 0.022 0.000 1.033 102 S CA 1.534 59.827 58.200 0.156 0.000 1.011 102 S CB -0.262 63.071 63.200 0.222 0.000 0.852 102 S HN 0.385 nan 8.310 nan 0.000 0.457 103 K N 0.806 121.196 120.400 -0.016 0.000 2.025 103 K HA -0.009 4.310 4.320 -0.001 0.000 0.207 103 K C 2.116 178.663 176.600 -0.090 0.000 1.049 103 K CA 1.179 57.446 56.287 -0.034 0.000 0.933 103 K CB -0.384 32.100 32.500 -0.028 0.000 0.714 103 K HN 0.193 nan 8.250 nan 0.000 0.438 104 V N 0.637 120.474 119.914 -0.130 0.000 2.453 104 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 104 V C 1.815 177.768 176.094 -0.235 0.000 1.048 104 V CA 2.073 64.275 62.300 -0.163 0.000 1.049 104 V CB -0.113 31.611 31.823 -0.166 0.000 0.672 104 V HN 0.388 nan 8.190 nan 0.000 0.457 105 S N -0.164 115.330 115.700 -0.344 0.000 2.356 105 S HA -0.250 4.219 4.470 -0.001 0.000 0.223 105 S C 1.951 176.281 174.600 -0.450 0.000 1.032 105 S CA 2.033 59.876 58.200 -0.596 0.000 1.005 105 S CB -0.402 62.009 63.200 -1.315 0.000 0.867 105 S HN 0.676 nan 8.310 nan 0.000 0.449 106 K N 1.212 121.439 120.400 -0.288 0.000 2.063 106 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 106 K C 1.940 178.550 176.600 0.016 0.000 1.048 106 K CA 1.548 57.834 56.287 -0.001 0.000 0.928 106 K CB -0.147 32.386 32.500 0.053 0.000 0.713 106 K HN 0.360 nan 8.250 nan 0.000 0.442 107 E N -0.110 120.052 120.200 -0.063 0.000 2.110 107 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 107 E C 1.896 178.438 176.600 -0.096 0.000 0.988 107 E CA 1.102 57.465 56.400 -0.062 0.000 0.804 107 E CB -0.109 29.542 29.700 -0.081 0.000 0.745 107 E HN 0.461 nan 8.360 nan 0.000 0.458 108 A N 0.166 122.871 122.820 -0.191 0.000 1.972 108 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 108 A C 1.767 179.136 177.584 -0.357 0.000 1.169 108 A CA 1.153 52.994 52.037 -0.327 0.000 0.635 108 A CB -0.547 18.150 19.000 -0.506 0.000 0.810 108 A HN 0.221 nan 8.150 nan 0.000 0.446 109 F N -0.343 119.577 119.950 -0.050 0.000 2.473 109 F HA 0.057 4.583 4.527 -0.001 0.000 0.294 109 F C 2.287 178.096 175.800 0.014 0.000 1.103 109 F CA 0.872 58.874 58.000 0.004 0.000 1.442 109 F CB -0.037 38.989 39.000 0.043 0.000 1.097 109 F HN 0.238 nan 8.300 nan 0.000 0.547 110 E N 0.487 120.774 120.200 0.145 0.000 2.153 110 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 110 E C 2.219 178.856 176.600 0.062 0.000 0.988 110 E CA 0.914 57.371 56.400 0.095 0.000 0.811 110 E CB -0.232 29.502 29.700 0.056 0.000 0.746 110 E HN 0.359 nan 8.360 nan 0.000 0.466 111 A N 0.412 123.247 122.820 0.025 0.000 2.209 111 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 111 A C 1.925 179.522 177.584 0.021 0.000 1.158 111 A CA 0.752 52.791 52.037 0.003 0.000 0.742 111 A CB 0.322 19.299 19.000 -0.039 0.000 0.790 111 A HN 0.134 nan 8.150 nan 0.000 0.472 112 V N -1.352 118.599 119.914 0.062 0.000 3.193 112 V HA 0.214 4.334 4.120 -0.001 0.000 0.237 112 V C 0.508 176.674 176.094 0.120 0.000 1.447 112 V CA -0.220 62.128 62.300 0.081 0.000 1.227 112 V CB 0.054 31.922 31.823 0.075 0.000 1.040 112 V HN 0.386 nan 8.190 nan 0.000 0.458 113 I N 1.779 122.445 120.570 0.160 0.000 2.618 113 I HA 0.031 4.201 4.170 -0.001 0.000 0.284 113 I C 0.511 176.699 176.117 0.117 0.000 1.146 113 I CA 0.627 62.020 61.300 0.155 0.000 1.425 113 I CB 0.867 38.968 38.000 0.169 0.000 1.383 113 I HN 0.222 nan 8.210 nan 0.000 0.562 114 M N 7.627 127.292 119.600 0.108 0.000 3.254 114 M HA 0.047 4.527 4.480 -0.001 0.000 0.257 114 M C 1.378 177.711 176.300 0.056 0.000 1.490 114 M CA 0.050 55.384 55.300 0.056 0.000 1.620 114 M CB -0.325 32.285 32.600 0.017 0.000 1.157 114 M HN 0.526 nan 8.290 nan 0.000 0.541 115 K N -0.213 120.235 120.400 0.081 0.000 2.217 115 K HA -0.113 4.207 4.320 -0.001 0.000 0.202 115 K C 0.725 177.345 176.600 0.035 0.000 1.051 115 K CA 1.119 57.474 56.287 0.114 0.000 0.952 115 K CB -0.082 32.484 32.500 0.111 0.000 0.736 115 K HN 0.344 nan 8.250 nan 0.000 0.453 116 E N 1.499 121.687 120.200 -0.020 0.000 2.333 116 E HA -0.088 4.262 4.350 -0.001 0.000 0.200 116 E C 1.697 178.206 176.600 -0.152 0.000 1.010 116 E CA 0.759 57.125 56.400 -0.057 0.000 0.841 116 E CB -0.279 29.391 29.700 -0.050 0.000 0.757 116 E HN 0.328 nan 8.360 nan 0.000 0.508 117 L N -1.010 120.020 121.223 -0.322 0.000 2.395 117 L HA 0.040 4.379 4.340 -0.001 0.000 0.218 117 L C 0.195 176.565 176.870 -0.833 0.000 1.130 117 L CA 0.367 54.803 54.840 -0.674 0.000 0.826 117 L CB 0.146 41.567 42.059 -1.062 0.000 0.941 117 L HN 0.085 nan 8.230 nan 0.000 0.451 118 F N -0.656 119.306 119.950 0.021 0.000 2.523 118 F HA 0.357 4.884 4.527 -0.001 0.000 0.322 118 F C -2.288 173.525 175.800 0.022 0.000 1.361 118 F CA -2.315 55.698 58.000 0.021 0.000 1.151 118 F CB 0.081 39.094 39.000 0.023 0.000 1.391 118 F HN -0.224 nan 8.300 nan 0.000 0.566 119 P HA 0.023 nan 4.420 nan 0.000 0.266 119 P C 0.045 177.403 177.300 0.096 0.000 1.193 119 P CA 0.261 63.409 63.100 0.080 0.000 0.770 119 P CB 0.431 32.158 31.700 0.044 0.000 0.836 120 R N -1.474 119.070 120.500 0.074 0.000 3.627 120 R HA -0.141 4.199 4.340 -0.001 0.000 0.281 120 R C 0.014 176.361 176.300 0.079 0.000 1.140 120 R CA 0.518 56.657 56.100 0.065 0.000 0.761 120 R CB -2.522 27.811 30.300 0.055 0.000 1.181 120 R HN 0.408 nan 8.270 nan 0.000 0.472 121 S N -1.121 114.637 115.700 0.098 0.000 2.677 121 S HA 0.879 5.349 4.470 -0.001 0.000 0.304 121 S C -0.474 174.167 174.600 0.070 0.000 1.108 121 S CA -0.240 58.012 58.200 0.087 0.000 0.944 121 S CB 2.095 65.361 63.200 0.111 0.000 1.127 121 S HN 0.401 nan 8.310 nan 0.000 0.511 122 A N 1.282 124.128 122.820 0.042 0.000 2.371 122 A HA 0.812 5.131 4.320 -0.001 0.000 0.311 122 A C -1.164 176.420 177.584 0.000 0.000 1.068 122 A CA -0.549 51.507 52.037 0.032 0.000 0.744 122 A CB 0.497 19.522 19.000 0.041 0.000 1.239 122 A HN 0.711 nan 8.150 nan 0.000 0.435 123 I N 2.479 123.048 120.570 -0.002 0.000 2.382 123 I HA 0.277 4.447 4.170 -0.001 0.000 0.285 123 I C -1.074 175.020 176.117 -0.039 0.000 1.007 123 I CA -0.471 60.812 61.300 -0.028 0.000 1.142 123 I CB 1.701 39.681 38.000 -0.034 0.000 1.289 123 I HN 0.510 nan 8.210 nan 0.000 0.453 124 D N 7.808 128.191 120.400 -0.028 0.000 2.192 124 D HA 0.581 5.221 4.640 -0.001 0.000 0.246 124 D C -0.362 175.804 176.300 -0.224 0.000 1.042 124 D CA -0.064 53.852 54.000 -0.142 0.000 0.847 124 D CB 2.477 43.248 40.800 -0.049 0.000 1.186 124 D HN 0.260 nan 8.370 nan 0.000 0.461 125 I N 2.098 122.371 120.570 -0.496 0.000 2.447 125 I HA 0.343 4.513 4.170 -0.001 0.000 0.287 125 I C -0.862 174.793 176.117 -0.770 0.000 1.023 125 I CA -0.725 60.285 61.300 -0.483 0.000 1.083 125 I CB 1.062 38.819 38.000 -0.405 0.000 1.245 125 I HN 0.078 nan 8.210 nan 0.000 0.434 126 F N 5.453 125.286 119.950 -0.194 0.000 2.495 126 F HA 0.713 5.240 4.527 -0.001 0.000 0.327 126 F C -0.199 175.460 175.800 -0.234 0.000 1.103 126 F CA -0.989 56.898 58.000 -0.189 0.000 0.949 126 F CB 2.046 41.028 39.000 -0.029 0.000 1.142 126 F HN -0.024 nan 8.300 nan 0.000 0.457 127 V N 1.716 121.574 119.914 -0.095 0.000 2.638 127 V HA 0.509 4.628 4.120 -0.001 0.000 0.306 127 V C -1.062 174.986 176.094 -0.076 0.000 1.052 127 V CA -0.789 61.465 62.300 -0.076 0.000 0.885 127 V CB 1.957 33.733 31.823 -0.079 0.000 0.999 127 V HN 0.625 nan 8.190 nan 0.000 0.424 128 E N 2.273 122.437 120.200 -0.059 0.000 2.191 128 E HA 0.558 4.907 4.350 -0.001 0.000 0.263 128 E C -1.050 175.486 176.600 -0.108 0.000 0.881 128 E CA -0.427 55.910 56.400 -0.104 0.000 0.757 128 E CB 2.000 31.674 29.700 -0.043 0.000 1.147 128 E HN 0.480 nan 8.360 nan 0.000 0.414 129 V N 7.022 126.811 119.914 -0.207 0.000 2.387 129 V HA 0.071 4.190 4.120 -0.001 0.000 0.260 129 V C 1.233 177.270 176.094 -0.096 0.000 1.054 129 V CA 0.154 62.371 62.300 -0.138 0.000 0.967 129 V CB 0.306 32.016 31.823 -0.187 0.000 1.036 129 V HN 0.807 nan 8.190 nan 0.000 0.481 130 L N 2.971 124.210 121.223 0.027 0.000 2.209 130 L HA 0.169 4.509 4.340 -0.001 0.000 0.207 130 L C 1.077 178.077 176.870 0.216 0.000 1.094 130 L CA 0.970 55.906 54.840 0.159 0.000 0.790 130 L CB 0.093 42.314 42.059 0.270 0.000 0.932 130 L HN 0.657 nan 8.230 nan 0.000 0.447 131 Q N -0.152 119.728 119.800 0.133 0.000 2.268 131 Q HA 0.592 4.932 4.340 -0.001 0.000 0.266 131 Q C -1.658 174.387 176.000 0.074 0.000 1.006 131 Q CA -0.448 55.432 55.803 0.128 0.000 0.824 131 Q CB 2.496 31.320 28.738 0.144 0.000 1.306 131 Q HN 0.116 nan 8.270 nan 0.000 0.424 132 A N 3.455 126.314 122.820 0.064 0.000 2.317 132 A HA 0.691 5.010 4.320 -0.001 0.000 0.327 132 A C -1.051 176.568 177.584 0.058 0.000 1.178 132 A CA -0.291 51.779 52.037 0.056 0.000 0.817 132 A CB 1.292 20.320 19.000 0.047 0.000 1.189 132 A HN 0.858 nan 8.150 nan 0.000 0.489 133 D N 0.416 120.851 120.400 0.058 0.000 2.798 133 D HA 0.603 5.242 4.640 -0.001 0.000 0.308 133 D C -0.060 176.270 176.300 0.050 0.000 1.187 133 D CA -0.101 53.930 54.000 0.052 0.000 1.033 133 D CB 2.090 42.920 40.800 0.050 0.000 1.445 133 D HN 0.735 nan 8.370 nan 0.000 0.550 134 A N -1.036 121.809 122.820 0.041 0.000 2.531 134 A HA 0.430 4.750 4.320 -0.001 0.000 0.236 134 A C 1.117 178.727 177.584 0.043 0.000 1.062 134 A CA 1.271 53.329 52.037 0.035 0.000 0.760 134 A CB -0.335 18.683 19.000 0.030 0.000 0.995 134 A HN 1.018 nan 8.150 nan 0.000 0.501 135 G N 0.928 109.751 108.800 0.039 0.000 2.159 135 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.256 135 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.256 135 G C 1.239 176.180 174.900 0.068 0.000 0.977 135 G CA 1.190 46.317 45.100 0.044 0.000 0.652 135 G HN 2.127 nan 8.290 nan 0.000 0.531 136 S N 0.645 116.402 115.700 0.095 0.000 2.402 136 S HA -0.247 4.222 4.470 -0.001 0.000 0.233 136 S C 2.248 176.981 174.600 0.222 0.000 1.030 136 S CA 1.793 60.087 58.200 0.157 0.000 1.003 136 S CB -0.414 62.908 63.200 0.203 0.000 0.813 136 S HN 1.108 nan 8.310 nan 0.000 0.477 137 R N 1.768 122.351 120.500 0.137 0.000 2.115 137 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 137 R C 2.340 178.691 176.300 0.085 0.000 1.111 137 R CA 1.864 58.005 56.100 0.069 0.000 0.976 137 R CB -1.524 28.685 30.300 -0.151 0.000 0.870 137 R HN 0.635 nan 8.270 nan 0.000 0.445 138 T N -1.366 113.225 114.554 0.061 0.000 2.812 138 T HA 0.087 4.436 4.350 -0.001 0.000 0.264 138 T C 2.251 177.009 174.700 0.097 0.000 1.042 138 T CA 0.868 63.006 62.100 0.064 0.000 1.140 138 T CB -0.323 68.578 68.868 0.055 0.000 0.870 138 T HN 0.348 nan 8.240 nan 0.000 0.445 139 A N 1.055 123.933 122.820 0.097 0.000 1.873 139 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 139 A C 2.825 180.481 177.584 0.120 0.000 1.193 139 A CA 1.974 54.062 52.037 0.086 0.000 0.629 139 A CB -1.608 17.429 19.000 0.062 0.000 0.826 139 A HN 0.752 nan 8.150 nan 0.000 0.447 140 C N -0.991 118.420 119.300 0.185 0.000 2.429 140 C HA -0.040 4.419 4.460 -0.001 0.000 0.277 140 C C 2.632 177.809 174.990 0.312 0.000 1.262 140 C CA 0.946 60.114 59.018 0.249 0.000 1.733 140 C CB -1.592 26.383 27.740 0.391 0.000 2.010 140 C HN 0.628 nan 8.230 nan 0.000 0.483 141 L N 1.179 122.583 121.223 0.302 0.000 2.083 141 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 141 L C 2.430 179.486 176.870 0.310 0.000 1.083 141 L CA 1.359 56.403 54.840 0.339 0.000 0.752 141 L CB -0.660 41.483 42.059 0.141 0.000 0.899 141 L HN 0.456 nan 8.230 nan 0.000 0.433 142 N N 0.104 118.922 118.700 0.197 0.000 2.142 142 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 142 N C 1.870 177.471 175.510 0.151 0.000 1.023 142 N CA 1.538 54.686 53.050 0.164 0.000 0.852 142 N CB -0.225 38.328 38.487 0.109 0.000 0.998 142 N HN 0.309 nan 8.380 nan 0.000 0.424 143 A N 1.081 123.975 122.820 0.124 0.000 1.930 143 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 143 A C 2.372 180.008 177.584 0.087 0.000 1.175 143 A CA 1.777 53.860 52.037 0.076 0.000 0.627 143 A CB -0.705 18.318 19.000 0.039 0.000 0.815 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 A N -0.921 121.987 122.820 0.145 0.000 1.933 144 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 144 A C 2.465 180.061 177.584 0.020 0.000 1.175 144 A CA 2.098 54.169 52.037 0.057 0.000 0.628 144 A CB -0.884 18.198 19.000 0.135 0.000 0.814 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 S N -0.780 115.070 115.700 0.251 0.000 2.383 145 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 145 S C 1.903 176.585 174.600 0.137 0.000 1.026 145 S CA 1.420 59.792 58.200 0.287 0.000 0.981 145 S CB -0.436 63.005 63.200 0.401 0.000 0.818 145 S HN 0.294 nan 8.310 nan 0.000 0.472 146 V N 2.079 122.055 119.914 0.103 0.000 2.295 146 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 146 V C 2.838 178.944 176.094 0.020 0.000 1.049 146 V CA 1.839 64.172 62.300 0.054 0.000 1.024 146 V CB -1.341 30.506 31.823 0.041 0.000 0.648 146 V HN 0.596 nan 8.190 nan 0.000 0.447 147 A N -0.357 122.460 122.820 -0.004 0.000 1.908 147 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 147 A C 2.228 179.770 177.584 -0.070 0.000 1.181 147 A CA 1.953 53.960 52.037 -0.049 0.000 0.627 147 A CB -0.597 18.356 19.000 -0.077 0.000 0.818 147 A HN 0.507 nan 8.150 nan 0.000 0.445 148 L N -0.654 120.524 121.223 -0.076 0.000 2.046 148 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 148 L C 2.533 179.394 176.870 -0.015 0.000 1.077 148 L CA 1.236 56.033 54.840 -0.072 0.000 0.747 148 L CB -0.514 41.491 42.059 -0.091 0.000 0.896 148 L HN 0.265 nan 8.230 nan 0.000 0.432 149 V N -0.325 119.600 119.914 0.019 0.000 2.427 149 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 149 V C 2.166 178.270 176.094 0.017 0.000 1.051 149 V CA 1.960 64.280 62.300 0.034 0.000 1.048 149 V CB -0.480 31.373 31.823 0.050 0.000 0.666 149 V HN 0.475 nan 8.190 nan 0.000 0.456 150 D N 0.804 121.205 120.400 0.002 0.000 2.149 150 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 150 D C 1.879 178.165 176.300 -0.024 0.000 0.990 150 D CA 1.478 55.474 54.000 -0.007 0.000 0.839 150 D CB -0.083 40.706 40.800 -0.018 0.000 0.948 150 D HN 0.409 nan 8.370 nan 0.000 0.460 151 A N -0.949 121.843 122.820 -0.046 0.000 2.238 151 A HA 0.444 4.763 4.320 -0.001 0.000 0.208 151 A C 1.747 179.311 177.584 -0.034 0.000 1.177 151 A CA 0.855 52.854 52.037 -0.063 0.000 0.804 151 A CB -0.633 18.302 19.000 -0.108 0.000 0.823 151 A HN 0.429 nan 8.150 nan 0.000 0.482 152 G N -0.498 108.301 108.800 -0.002 0.000 2.225 152 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.267 152 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.267 152 G C 0.426 175.352 174.900 0.044 0.000 1.024 152 G CA 0.587 45.703 45.100 0.026 0.000 0.784 152 G HN 1.806 nan 8.290 nan 0.000 0.507 153 V N -0.539 119.394 119.914 0.033 0.000 2.455 153 V HA 0.671 4.791 4.120 -0.001 0.000 0.273 153 V C -1.415 174.757 176.094 0.128 0.000 1.045 153 V CA -2.156 60.191 62.300 0.078 0.000 0.976 153 V CB 0.947 32.784 31.823 0.024 0.000 0.993 153 V HN 0.092 nan 8.190 nan 0.000 0.475 154 P HA 0.275 nan 4.420 nan 0.000 0.262 154 P C -0.504 176.872 177.300 0.127 0.000 1.182 154 P CA 0.564 63.747 63.100 0.140 0.000 0.761 154 P CB 0.306 32.087 31.700 0.135 0.000 0.795 155 M N 1.949 121.611 119.600 0.102 0.000 2.531 155 M HA 0.267 4.747 4.480 -0.001 0.000 0.286 155 M C 1.092 177.440 176.300 0.079 0.000 1.232 155 M CA -0.730 54.634 55.300 0.107 0.000 0.877 155 M CB 2.689 35.369 32.600 0.133 0.000 1.726 155 M HN 0.127 nan 8.290 nan 0.000 0.463 156 K N 0.401 120.844 120.400 0.071 0.000 2.147 156 K HA 0.101 4.421 4.320 -0.001 0.000 0.205 156 K C 0.735 177.363 176.600 0.045 0.000 1.049 156 K CA 1.197 57.512 56.287 0.047 0.000 0.936 156 K CB 0.167 32.688 32.500 0.036 0.000 0.722 156 K HN 0.838 nan 8.250 nan 0.000 0.446 157 G N -1.101 107.737 108.800 0.064 0.000 2.428 157 G HA2 0.247 4.206 3.960 -0.001 0.000 0.305 157 G HA3 0.247 4.206 3.960 -0.001 0.000 0.305 157 G C -1.441 173.521 174.900 0.104 0.000 1.260 157 G CA -0.852 44.288 45.100 0.066 0.000 0.853 157 G HN -0.204 nan 8.290 nan 0.000 0.480 158 M N 0.365 120.036 119.600 0.118 0.000 2.471 158 M HA 0.526 5.005 4.480 -0.001 0.000 0.309 158 M C -0.636 175.744 176.300 0.133 0.000 1.186 158 M CA -0.611 54.797 55.300 0.181 0.000 1.008 158 M CB 1.446 34.233 32.600 0.312 0.000 1.551 158 M HN 0.257 nan 8.290 nan 0.000 0.477 159 I N 1.581 122.247 120.570 0.160 0.000 2.378 159 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 159 I C -0.330 175.862 176.117 0.126 0.000 0.992 159 I CA -0.133 61.199 61.300 0.054 0.000 1.154 159 I CB 1.620 39.529 38.000 -0.151 0.000 1.315 159 I HN 0.573 nan 8.210 nan 0.000 0.448 160 T N 4.014 118.643 114.554 0.125 0.000 2.893 160 T HA 0.483 4.832 4.350 -0.001 0.000 0.293 160 T C -0.530 174.266 174.700 0.160 0.000 1.027 160 T CA -0.685 61.523 62.100 0.180 0.000 0.988 160 T CB 2.236 71.250 68.868 0.244 0.000 1.043 160 T HN 0.550 nan 8.240 nan 0.000 0.461 161 S N 1.742 117.525 115.700 0.138 0.000 2.548 161 S HA 0.837 5.307 4.470 -0.001 0.000 0.276 161 S C -1.310 173.364 174.600 0.123 0.000 1.129 161 S CA -0.505 57.749 58.200 0.090 0.000 0.931 161 S CB 0.762 63.981 63.200 0.030 0.000 1.068 161 S HN 0.675 nan 8.310 nan 0.000 0.480 162 V N 1.493 121.498 119.914 0.152 0.000 3.178 162 V HA 0.952 5.072 4.120 -0.001 0.000 0.302 162 V C -0.089 176.135 176.094 0.216 0.000 1.262 162 V CA -0.974 61.419 62.300 0.156 0.000 1.030 162 V CB 1.265 33.181 31.823 0.155 0.000 1.074 162 V HN 1.137 nan 8.190 nan 0.000 0.438 163 A N 1.068 123.991 122.820 0.171 0.000 2.320 163 A HA 0.919 5.239 4.320 -0.001 0.000 0.334 163 A C -0.734 176.979 177.584 0.215 0.000 1.147 163 A CA -0.723 51.430 52.037 0.194 0.000 0.820 163 A CB 1.644 20.693 19.000 0.081 0.000 1.218 163 A HN 0.984 nan 8.150 nan 0.000 0.482 164 V N 1.323 121.404 119.914 0.278 0.000 2.459 164 V HA 0.657 4.776 4.120 -0.001 0.000 0.295 164 V C 0.905 177.089 176.094 0.150 0.000 1.029 164 V CA 0.169 62.598 62.300 0.215 0.000 0.874 164 V CB 1.583 33.566 31.823 0.267 0.000 0.985 164 V HN 1.206 nan 8.190 nan 0.000 0.438 165 G N 3.028 111.897 108.800 0.115 0.000 2.613 165 G HA2 0.679 4.639 3.960 -0.001 0.000 0.303 165 G HA3 0.679 4.639 3.960 -0.001 0.000 0.303 165 G C -0.996 173.956 174.900 0.086 0.000 1.312 165 G CA -0.629 44.522 45.100 0.085 0.000 1.036 165 G HN 0.628 nan 8.290 nan 0.000 0.513 166 K N -0.839 119.602 120.400 0.068 0.000 2.565 166 K HA 0.613 4.932 4.320 -0.001 0.000 0.249 166 K C -1.272 175.364 176.600 0.060 0.000 0.958 166 K CA -0.637 55.688 56.287 0.062 0.000 0.806 166 K CB 1.686 34.215 32.500 0.050 0.000 1.194 166 K HN 0.703 nan 8.250 nan 0.000 0.434 167 A N 3.650 126.508 122.820 0.062 0.000 2.374 167 A HA 0.455 4.774 4.320 -0.001 0.000 0.305 167 A C -0.730 176.884 177.584 0.050 0.000 1.053 167 A CA -0.461 51.615 52.037 0.065 0.000 0.726 167 A CB 0.830 19.877 19.000 0.077 0.000 1.229 167 A HN 0.917 nan 8.150 nan 0.000 0.431 168 D N 1.485 121.912 120.400 0.045 0.000 2.737 168 D HA -0.210 4.430 4.640 -0.001 0.000 0.233 168 D C 1.205 177.516 176.300 0.019 0.000 1.155 168 D CA 2.949 56.967 54.000 0.030 0.000 0.667 168 D CB -1.216 39.600 40.800 0.027 0.000 1.060 168 D HN 2.060 nan 8.370 nan 0.000 0.427 169 G N -0.589 108.224 108.800 0.021 0.000 2.176 169 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.253 169 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.253 169 G C 0.164 175.065 174.900 0.001 0.000 0.979 169 G CA 0.735 45.841 45.100 0.010 0.000 0.641 169 G HN 0.685 nan 8.290 nan 0.000 0.530 170 Q N 0.406 120.212 119.800 0.009 0.000 2.316 170 Q HA 0.718 5.057 4.340 -0.001 0.000 0.264 170 Q C 0.038 176.058 176.000 0.033 0.000 0.987 170 Q CA -0.979 54.821 55.803 -0.005 0.000 0.852 170 Q CB 0.986 29.716 28.738 -0.014 0.000 1.287 170 Q HN 0.112 nan 8.270 nan 0.000 0.448 171 L N 4.351 125.593 121.223 0.031 0.000 2.455 171 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 171 L C -0.412 176.560 176.870 0.170 0.000 1.174 171 L CA 0.283 55.178 54.840 0.091 0.000 0.869 171 L CB 0.857 42.971 42.059 0.092 0.000 1.130 171 L HN 0.639 nan 8.230 nan 0.000 0.474 172 V N 2.302 122.315 119.914 0.165 0.000 2.876 172 V HA 0.618 4.738 4.120 -0.001 0.000 0.312 172 V C -0.668 175.511 176.094 0.142 0.000 1.085 172 V CA -1.258 61.154 62.300 0.186 0.000 0.945 172 V CB 1.999 33.909 31.823 0.145 0.000 1.017 172 V HN 0.524 nan 8.190 nan 0.000 0.428 173 L N 3.308 124.595 121.223 0.106 0.000 2.305 173 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 173 L C 0.257 177.165 176.870 0.063 0.000 1.085 173 L CA 1.033 55.915 54.840 0.070 0.000 0.813 173 L CB 0.228 42.292 42.059 0.010 0.000 1.157 173 L HN 1.113 nan 8.230 nan 0.000 0.436 174 D N 3.229 123.675 120.400 0.077 0.000 2.990 174 D HA -0.126 4.514 4.640 -0.001 0.000 0.245 174 D C -2.390 173.947 176.300 0.061 0.000 1.120 174 D CA 0.115 54.156 54.000 0.067 0.000 0.838 174 D CB -0.380 40.450 40.800 0.050 0.000 1.000 174 D HN 0.360 nan 8.370 nan 0.000 0.420 175 P HA 0.126 nan 4.420 nan 0.000 0.268 175 P C 0.434 177.766 177.300 0.053 0.000 1.208 175 P CA -0.118 63.019 63.100 0.061 0.000 0.777 175 P CB 0.474 32.209 31.700 0.058 0.000 0.875 176 M N 0.974 120.607 119.600 0.056 0.000 2.679 176 M HA 0.391 4.871 4.480 -0.001 0.000 0.287 176 M C 1.349 177.682 176.300 0.054 0.000 1.202 176 M CA -0.646 54.687 55.300 0.055 0.000 0.911 176 M CB 1.259 33.895 32.600 0.060 0.000 1.556 176 M HN 0.138 nan 8.290 nan 0.000 0.511 177 K N 0.619 121.051 120.400 0.053 0.000 2.032 177 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 177 K C 1.583 178.213 176.600 0.050 0.000 1.048 177 K CA 2.585 58.897 56.287 0.040 0.000 0.927 177 K CB -0.172 32.355 32.500 0.046 0.000 0.712 177 K HN 0.869 nan 8.250 nan 0.000 0.441 178 E N 0.282 120.554 120.200 0.120 0.000 2.097 178 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 178 E C 1.881 178.626 176.600 0.240 0.000 1.000 178 E CA 1.875 58.425 56.400 0.249 0.000 0.804 178 E CB 0.101 29.937 29.700 0.226 0.000 0.740 178 E HN 0.427 nan 8.360 nan 0.000 0.454 179 E N 0.109 120.393 120.200 0.139 0.000 2.107 179 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 179 E C 1.724 178.362 176.600 0.064 0.000 0.982 179 E CA 0.944 57.414 56.400 0.117 0.000 0.809 179 E CB -0.017 29.738 29.700 0.091 0.000 0.756 179 E HN 0.191 nan 8.360 nan 0.000 0.459 180 D N 0.932 121.346 120.400 0.022 0.000 2.092 180 D HA -0.148 4.491 4.640 -0.001 0.000 0.193 180 D C 1.715 177.950 176.300 -0.108 0.000 0.994 180 D CA 1.132 55.116 54.000 -0.028 0.000 0.828 180 D CB -0.057 40.725 40.800 -0.031 0.000 0.963 180 D HN -0.008 nan 8.370 nan 0.000 0.450 181 N N -0.842 117.721 118.700 -0.229 0.000 2.188 181 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 181 N C 1.107 176.221 175.510 -0.660 0.000 1.018 181 N CA 0.824 53.541 53.050 -0.555 0.000 0.858 181 N CB -0.221 37.692 38.487 -0.956 0.000 0.989 181 N HN 0.328 nan 8.380 nan 0.000 0.426 182 F N -0.448 119.513 119.950 0.017 0.000 2.682 182 F HA 0.415 4.941 4.527 -0.001 0.000 0.308 182 F C 1.717 177.526 175.800 0.016 0.000 1.093 182 F CA -0.613 57.396 58.000 0.015 0.000 1.244 182 F CB -0.016 38.993 39.000 0.016 0.000 1.052 182 F HN -0.126 nan 8.300 nan 0.000 0.573 183 G N 0.370 109.246 108.800 0.126 0.000 2.525 183 G HA2 0.200 4.160 3.960 -0.001 0.000 0.276 183 G HA3 0.200 4.160 3.960 -0.001 0.000 0.276 183 G C 0.398 175.332 174.900 0.057 0.000 1.388 183 G CA -0.106 45.047 45.100 0.089 0.000 1.050 183 G HN 0.234 nan 8.290 nan 0.000 0.520 184 E N -1.138 119.088 120.200 0.045 0.000 2.490 184 E HA 0.492 4.842 4.350 -0.001 0.000 0.209 184 E C 0.512 177.123 176.600 0.018 0.000 0.971 184 E CA 0.552 56.971 56.400 0.031 0.000 0.988 184 E CB 1.167 30.886 29.700 0.032 0.000 1.029 184 E HN 0.631 nan 8.360 nan 0.000 0.496 185 A N 0.558 123.389 122.820 0.019 0.000 2.599 185 A HA 0.579 4.898 4.320 -0.001 0.000 0.294 185 A C -1.963 175.627 177.584 0.010 0.000 1.055 185 A CA -0.763 51.280 52.037 0.010 0.000 0.683 185 A CB 1.550 20.560 19.000 0.016 0.000 1.278 185 A HN -0.039 nan 8.150 nan 0.000 0.412 186 D N 0.487 120.881 120.400 -0.010 0.000 2.970 186 D HA 0.561 5.200 4.640 -0.001 0.000 0.230 186 D C -1.095 175.173 176.300 -0.052 0.000 1.276 186 D CA -0.005 53.987 54.000 -0.014 0.000 0.910 186 D CB 1.367 42.152 40.800 -0.025 0.000 1.590 186 D HN 0.585 nan 8.370 nan 0.000 0.551 187 M N 5.301 124.872 119.600 -0.049 0.000 1.988 187 M HA 0.352 4.831 4.480 -0.001 0.000 0.243 187 M C -2.834 173.311 176.300 -0.258 0.000 0.897 187 M CA -1.558 53.634 55.300 -0.180 0.000 0.935 187 M CB 1.938 34.450 32.600 -0.147 0.000 1.956 187 M HN 0.055 nan 8.290 nan 0.000 0.389 188 P HA 0.262 nan 4.420 nan 0.000 0.271 188 P C -1.360 175.683 177.300 -0.430 0.000 1.216 188 P CA 0.359 63.344 63.100 -0.192 0.000 0.771 188 P CB 0.390 31.995 31.700 -0.160 0.000 0.864 189 F N 1.111 120.950 119.950 -0.185 0.000 2.611 189 F HA 0.740 5.267 4.527 -0.001 0.000 0.324 189 F C 0.240 175.770 175.800 -0.452 0.000 1.061 189 F CA -0.782 56.984 58.000 -0.389 0.000 0.954 189 F CB 1.844 40.505 39.000 -0.565 0.000 1.301 189 F HN 0.310 nan 8.300 nan 0.000 0.482 190 A N 1.195 123.753 122.820 -0.437 0.000 2.520 190 A HA 0.850 5.169 4.320 -0.001 0.000 0.298 190 A C -1.941 175.298 177.584 -0.576 0.000 1.051 190 A CA -0.541 51.256 52.037 -0.401 0.000 0.690 190 A CB 0.921 19.770 19.000 -0.251 0.000 1.281 190 A HN 0.552 nan 8.150 nan 0.000 0.402 191 F N 0.427 120.364 119.950 -0.022 0.000 2.561 191 F HA 0.621 5.147 4.527 -0.001 0.000 0.321 191 F C -0.104 175.653 175.800 -0.071 0.000 1.065 191 F CA -0.948 57.026 58.000 -0.044 0.000 0.934 191 F CB 1.927 40.896 39.000 -0.053 0.000 1.215 191 F HN 0.474 nan 8.300 nan 0.000 0.471 192 L N 4.187 125.481 121.223 0.118 0.000 2.313 192 L HA 0.421 4.761 4.340 -0.001 0.000 0.282 192 L C -0.719 176.152 176.870 0.001 0.000 1.092 192 L CA -0.113 54.750 54.840 0.038 0.000 0.831 192 L CB -0.167 41.900 42.059 0.013 0.000 1.159 192 L HN 0.274 nan 8.230 nan 0.000 0.442 193 I N 6.100 126.629 120.570 -0.069 0.000 2.331 193 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 193 I C 0.205 176.221 176.117 -0.168 0.000 0.998 193 I CA -0.148 61.015 61.300 -0.227 0.000 1.267 193 I CB 0.720 38.371 38.000 -0.582 0.000 1.386 193 I HN 0.684 nan 8.210 nan 0.000 0.476 194 R N 4.560 124.972 120.500 -0.148 0.000 2.604 194 R HA 0.203 4.542 4.340 -0.001 0.000 0.281 194 R C -0.132 176.115 176.300 -0.088 0.000 1.020 194 R CA -0.687 55.363 56.100 -0.084 0.000 0.899 194 R CB 1.372 31.645 30.300 -0.046 0.000 1.205 194 R HN 0.705 nan 8.270 nan 0.000 0.450 195 N N 1.565 120.233 118.700 -0.055 0.000 2.740 195 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 195 N C 0.402 175.874 175.510 -0.064 0.000 1.062 195 N CA 1.856 54.880 53.050 -0.043 0.000 0.704 195 N CB -1.055 37.409 38.487 -0.038 0.000 0.968 195 N HN 1.039 nan 8.380 nan 0.000 0.547 196 G N -1.002 107.745 108.800 -0.090 0.000 2.175 196 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.265 196 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.265 196 G C -0.039 174.743 174.900 -0.196 0.000 0.979 196 G CA 1.273 46.308 45.100 -0.108 0.000 0.663 196 G HN 1.060 nan 8.290 nan 0.000 0.533 197 K N -0.965 119.302 120.400 -0.222 0.000 2.522 197 K HA 0.732 5.051 4.320 -0.001 0.000 0.275 197 K C -0.160 176.306 176.600 -0.224 0.000 1.006 197 K CA -1.471 54.689 56.287 -0.212 0.000 0.890 197 K CB 1.330 33.746 32.500 -0.140 0.000 1.475 197 K HN -0.026 nan 8.250 nan 0.000 0.441 198 I N 2.441 122.868 120.570 -0.239 0.000 2.664 198 I HA -0.035 4.135 4.170 -0.001 0.000 0.284 198 I C 1.113 177.145 176.117 -0.142 0.000 1.154 198 I CA 0.692 61.844 61.300 -0.247 0.000 1.402 198 I CB 0.285 38.031 38.000 -0.423 0.000 1.395 198 I HN 0.872 nan 8.210 nan 0.000 0.545 199 E N 4.050 124.206 120.200 -0.073 0.000 2.330 199 E HA 0.050 4.400 4.350 -0.001 0.000 0.200 199 E C 0.103 176.707 176.600 0.007 0.000 0.922 199 E CA 0.480 56.858 56.400 -0.037 0.000 0.935 199 E CB 0.855 30.535 29.700 -0.034 0.000 0.917 199 E HN 0.841 nan 8.360 nan 0.000 0.491 200 S N -1.190 114.548 115.700 0.063 0.000 2.663 200 S HA 0.382 4.852 4.470 -0.001 0.000 0.264 200 S C -0.791 173.927 174.600 0.196 0.000 1.112 200 S CA -0.863 57.399 58.200 0.104 0.000 0.823 200 S CB 0.627 63.855 63.200 0.047 0.000 1.111 200 S HN 0.050 nan 8.310 nan 0.000 0.476 201 I N 1.496 122.146 120.570 0.132 0.000 2.321 201 I HA 0.584 4.753 4.170 -0.001 0.000 0.291 201 I C 1.001 177.085 176.117 -0.055 0.000 0.998 201 I CA -0.529 60.800 61.300 0.048 0.000 1.227 201 I CB 1.593 39.626 38.000 0.055 0.000 1.368 201 I HN 0.947 nan 8.210 nan 0.000 0.466 202 A N 6.872 129.610 122.820 -0.138 0.000 2.140 202 A HA 0.391 4.711 4.320 -0.001 0.000 0.209 202 A C 0.319 177.778 177.584 -0.209 0.000 1.181 202 A CA 0.408 52.344 52.037 -0.168 0.000 0.824 202 A CB 0.431 19.306 19.000 -0.209 0.000 0.879 202 A HN 0.610 nan 8.150 nan 0.000 0.480 203 L N -0.758 120.320 121.223 -0.242 0.000 2.526 203 L HA 0.722 5.061 4.340 -0.001 0.000 0.263 203 L C -1.929 174.779 176.870 -0.270 0.000 0.943 203 L CA -0.653 54.041 54.840 -0.244 0.000 0.859 203 L CB 2.082 43.984 42.059 -0.262 0.000 1.313 203 L HN 0.190 nan 8.230 nan 0.000 0.406 204 L N 4.321 125.389 121.223 -0.258 0.000 2.516 204 L HA 0.591 4.930 4.340 -0.001 0.000 0.267 204 L C -1.612 175.075 176.870 -0.304 0.000 0.957 204 L CA 0.042 54.676 54.840 -0.342 0.000 0.860 204 L CB 1.831 43.744 42.059 -0.243 0.000 1.265 204 L HN 0.760 nan 8.230 nan 0.000 0.403 205 Q N 4.927 124.506 119.800 -0.368 0.000 2.416 205 Q HA 0.766 5.106 4.340 -0.001 0.000 0.281 205 Q C -1.370 174.460 176.000 -0.283 0.000 1.067 205 Q CA -0.917 54.727 55.803 -0.265 0.000 0.809 205 Q CB 3.224 31.834 28.738 -0.214 0.000 1.418 205 Q HN 0.661 nan 8.270 nan 0.000 0.411 206 M N -0.330 119.154 119.600 -0.193 0.000 2.471 206 M HA 0.624 5.104 4.480 -0.001 0.000 0.284 206 M C -2.314 173.925 176.300 -0.102 0.000 1.203 206 M CA -0.497 54.709 55.300 -0.157 0.000 0.915 206 M CB 2.379 34.888 32.600 -0.151 0.000 1.734 206 M HN 0.475 nan 8.290 nan 0.000 0.485 207 D N 0.582 120.934 120.400 -0.079 0.000 2.756 207 D HA 0.927 5.566 4.640 -0.001 0.000 0.226 207 D C 0.119 176.396 176.300 -0.039 0.000 1.186 207 D CA 0.159 54.125 54.000 -0.056 0.000 0.845 207 D CB 1.603 42.370 40.800 -0.056 0.000 1.610 207 D HN 1.292 nan 8.370 nan 0.000 0.465 208 G N 0.097 108.880 108.800 -0.028 0.000 2.217 208 G HA2 0.155 4.115 3.960 -0.001 0.000 0.173 208 G HA3 0.155 4.115 3.960 -0.001 0.000 0.173 208 G C -1.403 173.491 174.900 -0.010 0.000 1.324 208 G CA -0.796 44.295 45.100 -0.016 0.000 1.225 208 G HN 0.678 nan 8.290 nan 0.000 0.494 209 R N 0.150 120.649 120.500 -0.001 0.000 2.531 209 R HA 0.677 5.017 4.340 -0.001 0.000 0.293 209 R C -0.982 175.323 176.300 0.008 0.000 1.124 209 R CA -0.419 55.682 56.100 0.002 0.000 0.945 209 R CB 0.791 31.093 30.300 0.004 0.000 1.195 209 R HN 0.597 nan 8.270 nan 0.000 0.433 210 M N 1.673 121.278 119.600 0.008 0.000 2.550 210 M HA 0.323 4.803 4.480 -0.001 0.000 0.292 210 M C 0.023 176.331 176.300 0.012 0.000 1.221 210 M CA -0.979 54.330 55.300 0.015 0.000 0.873 210 M CB 2.605 35.219 32.600 0.023 0.000 1.727 210 M HN 0.585 nan 8.290 nan 0.000 0.459 211 T N -1.788 112.774 114.554 0.014 0.000 2.882 211 T HA 0.287 4.637 4.350 -0.001 0.000 0.287 211 T C 1.125 175.835 174.700 0.016 0.000 1.014 211 T CA -0.647 61.460 62.100 0.011 0.000 1.049 211 T CB 1.369 70.242 68.868 0.008 0.000 1.001 211 T HN 0.791 nan 8.240 nan 0.000 0.525 212 R N 0.978 121.486 120.500 0.013 0.000 2.113 212 R HA -0.194 4.145 4.340 -0.001 0.000 0.244 212 R C 1.254 177.567 176.300 0.021 0.000 1.142 212 R CA 2.471 58.581 56.100 0.016 0.000 0.953 212 R CB -1.110 29.196 30.300 0.011 0.000 0.860 212 R HN 0.794 nan 8.270 nan 0.000 0.438 213 D N 0.447 120.856 120.400 0.016 0.000 2.097 213 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 213 D C 1.927 178.241 176.300 0.023 0.000 0.989 213 D CA 1.271 55.281 54.000 0.015 0.000 0.827 213 D CB -0.265 40.539 40.800 0.007 0.000 0.966 213 D HN 0.463 nan 8.370 nan 0.000 0.456 214 E N 0.118 120.332 120.200 0.024 0.000 2.118 214 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 214 E C 2.228 178.863 176.600 0.057 0.000 0.992 214 E CA 0.532 56.953 56.400 0.033 0.000 0.804 214 E CB 0.140 29.858 29.700 0.029 0.000 0.741 214 E HN 0.085 nan 8.360 nan 0.000 0.458 215 V N 1.493 121.442 119.914 0.059 0.000 2.343 215 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 215 V C 2.074 178.232 176.094 0.106 0.000 1.051 215 V CA 1.761 64.115 62.300 0.089 0.000 1.036 215 V CB -0.361 31.502 31.823 0.067 0.000 0.654 215 V HN 0.203 nan 8.190 nan 0.000 0.451 216 K N -0.235 120.207 120.400 0.069 0.000 2.097 216 K HA -0.206 4.114 4.320 -0.001 0.000 0.205 216 K C 2.265 178.892 176.600 0.045 0.000 1.050 216 K CA 1.521 57.842 56.287 0.057 0.000 0.938 216 K CB -0.217 32.304 32.500 0.036 0.000 0.718 216 K HN 0.525 nan 8.250 nan 0.000 0.442 217 Q N 0.328 120.153 119.800 0.041 0.000 2.119 217 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 217 Q C 2.144 178.171 176.000 0.046 0.000 0.972 217 Q CA 1.402 57.226 55.803 0.034 0.000 0.847 217 Q CB -0.167 28.587 28.738 0.027 0.000 0.903 217 Q HN 0.335 nan 8.270 nan 0.000 0.433 218 A N 0.984 123.853 122.820 0.083 0.000 1.902 218 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 218 A C 2.050 179.633 177.584 -0.002 0.000 1.181 218 A CA 1.201 53.309 52.037 0.117 0.000 0.623 218 A CB -0.685 18.455 19.000 0.234 0.000 0.818 218 A HN 0.331 nan 8.150 nan 0.000 0.443 219 I N -0.332 120.240 120.570 0.002 0.000 2.208 219 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 219 I C 2.451 178.453 176.117 -0.192 0.000 1.097 219 I CA 1.361 62.555 61.300 -0.178 0.000 1.363 219 I CB -0.491 37.522 38.000 0.021 0.000 1.051 219 I HN 0.312 nan 8.210 nan 0.000 0.413 220 E N 0.823 120.968 120.200 -0.092 0.000 2.051 220 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 220 E C 2.323 178.864 176.600 -0.098 0.000 0.991 220 E CA 1.010 57.355 56.400 -0.092 0.000 0.799 220 E CB -0.448 29.230 29.700 -0.038 0.000 0.748 220 E HN 0.479 nan 8.360 nan 0.000 0.449 221 L N 0.427 121.620 121.223 -0.050 0.000 2.012 221 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 221 L C 2.362 179.186 176.870 -0.077 0.000 1.073 221 L CA 1.510 56.340 54.840 -0.016 0.000 0.748 221 L CB -0.423 41.672 42.059 0.061 0.000 0.891 221 L HN 0.087 nan 8.230 nan 0.000 0.431 222 A N -0.211 122.514 122.820 -0.158 0.000 1.902 222 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 222 A C 2.219 179.718 177.584 -0.142 0.000 1.181 222 A CA 1.745 53.688 52.037 -0.157 0.000 0.623 222 A CB -0.385 18.295 19.000 -0.533 0.000 0.818 222 A HN 0.380 nan 8.150 nan 0.000 0.443 223 K N -0.231 119.960 120.400 -0.349 0.000 2.032 223 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 223 K C 2.218 178.638 176.600 -0.301 0.000 1.048 223 K CA 1.787 57.730 56.287 -0.574 0.000 0.927 223 K CB -0.214 31.940 32.500 -0.576 0.000 0.712 223 K HN 0.575 nan 8.250 nan 0.000 0.441 224 K N 0.663 120.950 120.400 -0.187 0.000 1.991 224 K HA -0.174 4.146 4.320 -0.001 0.000 0.212 224 K C 2.261 178.815 176.600 -0.077 0.000 1.049 224 K CA 1.932 58.149 56.287 -0.116 0.000 0.932 224 K CB -0.510 31.939 32.500 -0.084 0.000 0.717 224 K HN 0.216 nan 8.250 nan 0.000 0.441 225 G N 0.268 109.036 108.800 -0.054 0.000 2.469 225 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 225 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 225 G C 1.613 176.527 174.900 0.022 0.000 1.150 225 G CA 1.150 46.243 45.100 -0.011 0.000 0.763 225 G HN 0.513 nan 8.290 nan 0.000 0.561 226 A N 0.543 123.378 122.820 0.025 0.000 1.908 226 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 226 A C 2.446 180.067 177.584 0.062 0.000 1.181 226 A CA 1.424 53.511 52.037 0.083 0.000 0.627 226 A CB -0.436 18.634 19.000 0.116 0.000 0.818 226 A HN 0.373 nan 8.150 nan 0.000 0.445 227 L N -0.889 120.323 121.223 -0.018 0.000 2.131 227 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 227 L C 2.924 179.850 176.870 0.093 0.000 1.092 227 L CA 1.457 56.312 54.840 0.027 0.000 0.759 227 L CB -0.496 41.537 42.059 -0.044 0.000 0.903 227 L HN 0.520 nan 8.230 nan 0.000 0.435 228 Q N -0.042 119.785 119.800 0.046 0.000 2.016 228 Q HA -0.198 4.141 4.340 -0.001 0.000 0.200 228 Q C 2.339 178.372 176.000 0.055 0.000 0.978 228 Q CA 1.557 57.383 55.803 0.038 0.000 0.833 228 Q CB -0.161 28.582 28.738 0.009 0.000 0.895 228 Q HN 0.502 nan 8.270 nan 0.000 0.427 229 I N 0.047 120.659 120.570 0.070 0.000 2.208 229 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 229 I C 2.386 178.554 176.117 0.086 0.000 1.097 229 I CA 1.407 62.751 61.300 0.072 0.000 1.363 229 I CB -0.431 37.625 38.000 0.093 0.000 1.051 229 I HN 0.255 nan 8.210 nan 0.000 0.413 230 Y N 2.142 122.456 120.300 0.023 0.000 2.165 230 Y HA -0.289 4.260 4.550 -0.001 0.000 0.286 230 Y C 2.509 178.418 175.900 0.015 0.000 1.155 230 Y CA 1.714 59.829 58.100 0.025 0.000 1.164 230 Y CB -0.232 38.239 38.460 0.017 0.000 0.978 230 Y HN 0.113 nan 8.280 nan 0.000 0.513 231 E N 0.218 120.339 120.200 -0.130 0.000 2.153 231 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 231 E C 2.180 178.666 176.600 -0.191 0.000 0.988 231 E CA 1.729 58.002 56.400 -0.211 0.000 0.811 231 E CB -0.399 29.281 29.700 -0.033 0.000 0.746 231 E HN 0.666 nan 8.360 nan 0.000 0.466 232 M N 0.194 119.728 119.600 -0.110 0.000 2.159 232 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 232 M C 2.273 178.511 176.300 -0.104 0.000 1.063 232 M CA 1.476 56.729 55.300 -0.078 0.000 1.110 232 M CB -0.331 32.250 32.600 -0.031 0.000 1.374 232 M HN 0.030 nan 8.290 nan 0.000 0.411 233 Q N -0.183 119.529 119.800 -0.147 0.000 2.079 233 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 233 Q C 2.202 178.091 176.000 -0.186 0.000 0.974 233 Q CA 1.261 56.987 55.803 -0.129 0.000 0.840 233 Q CB -0.228 28.453 28.738 -0.094 0.000 0.898 233 Q HN 0.454 nan 8.270 nan 0.000 0.430 234 R N 0.802 121.089 120.500 -0.355 0.000 2.081 234 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 234 R C 1.857 178.064 176.300 -0.155 0.000 1.131 234 R CA 1.490 57.405 56.100 -0.308 0.000 0.960 234 R CB 0.075 30.104 30.300 -0.452 0.000 0.856 234 R HN 0.119 nan 8.270 nan 0.000 0.436 235 E N 0.207 120.329 120.200 -0.131 0.000 2.058 235 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 235 E C 1.768 178.347 176.600 -0.034 0.000 0.997 235 E CA 1.741 58.102 56.400 -0.065 0.000 0.801 235 E CB -0.218 29.451 29.700 -0.052 0.000 0.746 235 E HN 0.465 nan 8.360 nan 0.000 0.450 236 A N 0.496 123.294 122.820 -0.037 0.000 1.940 236 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 236 A C 2.095 179.682 177.584 0.004 0.000 1.176 236 A CA 1.341 53.373 52.037 -0.008 0.000 0.631 236 A CB -0.508 18.488 19.000 -0.006 0.000 0.814 236 A HN 0.261 nan 8.150 nan 0.000 0.446 237 I N -0.371 120.193 120.570 -0.011 0.000 2.500 237 I HA -0.109 4.061 4.170 -0.001 0.000 0.252 237 I C 2.384 178.526 176.117 0.042 0.000 1.142 237 I CA 0.663 61.969 61.300 0.010 0.000 1.451 237 I CB -0.888 37.105 38.000 -0.012 0.000 1.093 237 I HN 0.321 nan 8.210 nan 0.000 0.430 238 L N 1.112 122.346 121.223 0.019 0.000 2.012 238 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 238 L C 2.632 179.581 176.870 0.132 0.000 1.073 238 L CA 1.805 56.685 54.840 0.067 0.000 0.748 238 L CB -0.583 41.487 42.059 0.019 0.000 0.891 238 L HN 0.194 nan 8.230 nan 0.000 0.431 239 R N -0.521 120.022 120.500 0.071 0.000 2.083 239 R HA -0.238 4.102 4.340 -0.001 0.000 0.237 239 R C 2.332 178.671 176.300 0.064 0.000 1.137 239 R CA 1.924 58.059 56.100 0.058 0.000 0.951 239 R CB -0.308 30.012 30.300 0.033 0.000 0.851 239 R HN 0.235 nan 8.270 nan 0.000 0.434 240 R N -0.110 120.431 120.500 0.068 0.000 2.091 240 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 240 R C 1.949 178.305 176.300 0.094 0.000 1.136 240 R CA 1.723 57.861 56.100 0.063 0.000 0.959 240 R CB -1.011 29.323 30.300 0.057 0.000 0.856 240 R HN 0.361 nan 8.270 nan 0.000 0.437 241 Y N 0.305 120.603 120.300 -0.005 0.000 2.165 241 Y HA -0.131 4.419 4.550 -0.001 0.000 0.286 241 Y C 1.845 177.743 175.900 -0.002 0.000 1.155 241 Y CA 2.005 60.103 58.100 -0.002 0.000 1.164 241 Y CB -0.258 38.201 38.460 -0.001 0.000 0.978 241 Y HN 0.102 nan 8.280 nan 0.000 0.513 242 I N 0.108 120.664 120.570 -0.024 0.000 2.315 242 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 242 I C 2.190 178.241 176.117 -0.110 0.000 1.117 242 I CA 1.617 62.848 61.300 -0.116 0.000 1.404 242 I CB -0.316 37.677 38.000 -0.011 0.000 1.071 242 I HN 0.273 nan 8.210 nan 0.000 0.419 243 E N 0.147 120.314 120.200 -0.055 0.000 2.047 243 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 243 E C 2.292 178.856 176.600 -0.061 0.000 0.987 243 E CA 1.714 58.087 56.400 -0.045 0.000 0.799 243 E CB -0.096 29.594 29.700 -0.017 0.000 0.752 243 E HN 0.476 nan 8.360 nan 0.000 0.449 244 V N -1.230 118.643 119.914 -0.069 0.000 2.809 244 V HA 0.028 4.147 4.120 -0.001 0.000 0.256 244 V C 1.863 177.894 176.094 -0.105 0.000 1.080 244 V CA 1.771 64.032 62.300 -0.066 0.000 1.102 244 V CB -0.670 31.130 31.823 -0.039 0.000 0.705 244 V HN 0.235 nan 8.190 nan 0.000 0.475 245 G N 1.810 110.503 108.800 -0.178 0.000 2.434 245 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.214 245 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.214 245 G C 1.463 176.289 174.900 -0.123 0.000 1.202 245 G CA 0.930 45.908 45.100 -0.204 0.000 0.788 245 G HN 0.773 nan 8.290 nan 0.000 0.539 246 E N 0.461 120.599 120.200 -0.103 0.000 2.208 246 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 246 E C 2.012 178.581 176.600 -0.051 0.000 0.988 246 E CA 1.101 57.460 56.400 -0.068 0.000 0.828 246 E CB -0.230 29.438 29.700 -0.055 0.000 0.763 246 E HN 0.557 nan 8.360 nan 0.000 0.478 247 E N 1.221 121.391 120.200 -0.050 0.000 2.435 247 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 247 E C 1.746 178.325 176.600 -0.035 0.000 1.029 247 E CA 0.163 56.541 56.400 -0.037 0.000 0.865 247 E CB -0.019 29.662 29.700 -0.032 0.000 0.833 247 E HN 0.364 nan 8.360 nan 0.000 0.510 248 M N 1.675 121.250 119.600 -0.043 0.000 2.085 248 M HA -0.136 4.344 4.480 -0.001 0.000 0.258 248 M C 1.412 177.694 176.300 -0.031 0.000 1.089 248 M CA 2.012 57.290 55.300 -0.036 0.000 1.123 248 M CB -0.382 32.192 32.600 -0.044 0.000 1.284 248 M HN 0.017 nan 8.290 nan 0.000 0.421 249 D N -0.242 120.137 120.400 -0.035 0.000 2.379 249 D HA -0.156 4.483 4.640 -0.001 0.000 0.243 249 D C 1.217 177.502 176.300 -0.025 0.000 1.088 249 D CA 0.637 54.620 54.000 -0.028 0.000 0.925 249 D CB -0.502 40.280 40.800 -0.029 0.000 0.888 249 D HN 0.341 nan 8.370 nan 0.000 0.529 250 E N 0.332 120.517 120.200 -0.026 0.000 2.170 250 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 250 E C 1.763 178.353 176.600 -0.017 0.000 0.981 250 E CA 0.442 56.829 56.400 -0.021 0.000 0.830 250 E CB -0.109 29.578 29.700 -0.023 0.000 0.775 250 E HN 0.180 nan 8.360 nan 0.000 0.470 251 I N 0.896 121.456 120.570 -0.017 0.000 2.233 251 I HA -0.118 4.051 4.170 -0.001 0.000 0.243 251 I C 1.082 177.192 176.117 -0.012 0.000 1.093 251 I CA 1.237 62.529 61.300 -0.014 0.000 1.380 251 I CB -1.401 36.592 38.000 -0.013 0.000 1.067 251 I HN 0.046 nan 8.210 nan 0.000 0.413 252 T N 2.622 117.168 114.554 -0.013 0.000 3.820 252 T HA 0.244 4.594 4.350 -0.001 0.000 0.224 252 T C 0.372 175.065 174.700 -0.012 0.000 0.869 252 T CA 0.089 62.183 62.100 -0.011 0.000 0.932 252 T CB -0.176 68.686 68.868 -0.011 0.000 1.259 252 T HN 0.377 nan 8.240 nan 0.000 0.676 253 E N 0.000 120.193 120.200 -0.011 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 253 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440