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 2e6g_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXXXIAHP DATA SEQUENCE VRAYPHPSPL XAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.141 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 R N 2.222 122.820 120.500 0.163 0.000 2.387 2 R HA 0.836 5.144 4.340 -0.053 0.000 0.314 2 R C -1.366 175.062 176.300 0.214 0.000 0.958 2 R CA -0.448 55.800 56.100 0.247 0.000 0.846 2 R CB 1.819 32.307 30.300 0.315 0.000 1.147 2 R HN 0.680 nan 8.270 nan 0.000 0.447 3 I N 3.618 124.315 120.570 0.211 0.000 2.433 3 I HA 0.262 4.400 4.170 -0.053 0.000 0.292 3 I C -0.933 175.271 176.117 0.145 0.000 1.001 3 I CA -1.092 60.290 61.300 0.137 0.000 1.119 3 I CB 1.837 39.870 38.000 0.055 0.000 1.289 3 I HN 0.288 nan 8.210 nan 0.000 0.438 4 L N 8.308 129.605 121.223 0.123 0.000 2.264 4 L HA 0.564 4.872 4.340 -0.053 0.000 0.289 4 L C -0.678 176.199 176.870 0.011 0.000 1.044 4 L CA -0.162 54.744 54.840 0.110 0.000 0.807 4 L CB 1.303 43.453 42.059 0.153 0.000 1.192 4 L HN 0.329 nan 8.230 nan 0.000 0.425 5 V N 4.824 124.695 119.914 -0.072 0.000 2.459 5 V HA 0.765 4.853 4.120 -0.053 0.000 0.295 5 V C 0.157 176.152 176.094 -0.164 0.000 1.029 5 V CA -0.308 61.892 62.300 -0.166 0.000 0.874 5 V CB 1.446 33.074 31.823 -0.324 0.000 0.985 5 V HN 0.924 nan 8.190 nan 0.000 0.438 6 T N 3.289 117.758 114.554 -0.141 0.000 2.671 6 T HA 0.689 5.007 4.350 -0.053 0.000 0.300 6 T C -1.536 173.090 174.700 -0.124 0.000 1.238 6 T CA -0.386 61.639 62.100 -0.123 0.000 1.020 6 T CB 1.964 70.811 68.868 -0.035 0.000 1.503 6 T HN 1.007 nan 8.240 nan 0.000 0.497 7 N N 0.138 118.780 118.700 -0.097 0.000 3.387 7 N HA 0.288 4.996 4.740 -0.053 0.000 0.294 7 N C -1.576 173.911 175.510 -0.038 0.000 1.519 7 N CA -0.240 52.769 53.050 -0.069 0.000 0.875 7 N CB 0.240 38.659 38.487 -0.114 0.000 1.657 7 N HN 0.617 nan 8.380 nan 0.000 0.527 8 D N -2.421 117.969 120.400 -0.017 0.000 2.563 8 D HA 0.255 4.863 4.640 -0.053 0.000 0.237 8 D C -0.653 175.652 176.300 0.009 0.000 1.282 8 D CA -0.033 53.968 54.000 0.001 0.000 0.816 8 D CB -0.088 40.721 40.800 0.015 0.000 1.066 8 D HN 0.418 nan 8.370 nan 0.000 0.501 9 D N 0.465 120.864 120.400 -0.001 0.000 2.389 9 D HA 0.314 4.922 4.640 -0.053 0.000 0.206 9 D C 1.088 177.406 176.300 0.029 0.000 1.055 9 D CA 1.003 55.016 54.000 0.022 0.000 0.856 9 D CB 1.221 42.038 40.800 0.028 0.000 0.957 9 D HN 0.443 nan 8.370 nan 0.000 0.509 10 G N 1.078 109.873 108.800 -0.008 0.000 2.570 10 G HA2 -0.211 3.717 3.960 -0.053 0.000 0.686 10 G HA3 -0.211 3.717 3.960 -0.053 0.000 0.686 10 G C 0.259 175.111 174.900 -0.078 0.000 1.257 10 G CA -0.466 44.632 45.100 -0.004 0.000 0.846 10 G HN 0.171 nan 8.290 nan 0.000 0.627 11 I N 0.162 120.633 120.570 -0.164 0.000 3.241 11 I HA 0.070 4.208 4.170 -0.053 0.000 0.280 11 I C 1.414 177.373 176.117 -0.263 0.000 1.320 11 I CA 0.818 61.920 61.300 -0.331 0.000 1.413 11 I CB -0.078 37.573 38.000 -0.583 0.000 1.060 11 I HN 0.521 nan 8.210 nan 0.000 0.500 12 Y N -0.906 119.505 120.300 0.184 0.000 2.467 12 Y HA 0.224 4.742 4.550 -0.054 0.000 0.250 12 Y C 1.470 177.509 175.900 0.232 0.000 1.155 12 Y CA -0.264 57.991 58.100 0.258 0.000 1.249 12 Y CB -0.021 38.540 38.460 0.169 0.000 1.146 12 Y HN -0.029 nan 8.280 nan 0.000 0.524 13 S N 3.578 119.408 115.700 0.217 0.000 2.525 13 S HA 0.033 4.471 4.470 -0.053 0.000 0.285 13 S C -1.204 173.472 174.600 0.127 0.000 1.283 13 S CA -1.146 57.132 58.200 0.130 0.000 1.072 13 S CB 0.772 63.980 63.200 0.013 0.000 0.867 13 S HN 0.140 nan 8.310 nan 0.000 0.492 14 P HA 0.062 nan 4.420 nan 0.000 0.229 14 P C 1.405 178.453 177.300 -0.421 0.000 1.160 14 P CA 0.864 64.001 63.100 0.062 0.000 0.777 14 P CB -0.282 31.516 31.700 0.162 0.000 0.814 15 G N 0.614 109.099 108.800 -0.525 0.000 2.448 15 G HA2 -0.194 3.734 3.960 -0.053 0.000 0.218 15 G HA3 -0.194 3.734 3.960 -0.053 0.000 0.218 15 G C 1.454 176.021 174.900 -0.556 0.000 1.135 15 G CA 0.268 44.823 45.100 -0.908 0.000 0.784 15 G HN 0.232 nan 8.290 nan 0.000 0.543 16 L N -0.507 120.450 121.223 -0.442 0.000 2.005 16 L HA 0.079 4.387 4.340 -0.053 0.000 0.207 16 L C 2.483 178.949 176.870 -0.674 0.000 1.072 16 L CA 1.647 56.132 54.840 -0.591 0.000 0.744 16 L CB -0.529 41.054 42.059 -0.793 0.000 0.895 16 L HN 0.399 nan 8.230 nan 0.000 0.433 17 W N -0.739 120.421 121.300 -0.235 0.000 2.519 17 W HA 0.084 4.712 4.660 -0.054 0.000 0.266 17 W C 2.447 178.856 176.519 -0.183 0.000 1.253 17 W CA 0.761 58.001 57.345 -0.175 0.000 1.274 17 W CB -0.651 28.769 29.460 -0.067 0.000 1.114 17 W HN 0.251 nan 8.180 nan 0.000 0.596 18 A N 0.402 123.127 122.820 -0.159 0.000 1.873 18 A HA -0.160 4.128 4.320 -0.053 0.000 0.215 18 A C 1.932 179.429 177.584 -0.145 0.000 1.186 18 A CA 1.492 53.441 52.037 -0.147 0.000 0.616 18 A CB -0.974 17.783 19.000 -0.405 0.000 0.823 18 A HN 0.246 nan 8.150 nan 0.000 0.442 19 L N -0.232 120.827 121.223 -0.274 0.000 2.131 19 L HA -0.059 4.249 4.340 -0.053 0.000 0.210 19 L C 2.569 179.249 176.870 -0.316 0.000 1.092 19 L CA 2.062 56.707 54.840 -0.325 0.000 0.759 19 L CB -0.732 41.083 42.059 -0.408 0.000 0.903 19 L HN 0.351 nan 8.230 nan 0.000 0.435 20 A N -0.986 121.618 122.820 -0.359 0.000 1.873 20 A HA -0.177 4.111 4.320 -0.053 0.000 0.215 20 A C 2.300 179.672 177.584 -0.354 0.000 1.186 20 A CA 1.451 53.157 52.037 -0.552 0.000 0.616 20 A CB -0.709 17.782 19.000 -0.847 0.000 0.823 20 A HN 0.491 nan 8.150 nan 0.000 0.442 21 E N 0.542 120.748 120.200 0.009 0.000 2.153 21 E HA -0.133 4.186 4.350 -0.053 0.000 0.194 21 E C 2.077 178.765 176.600 0.148 0.000 0.988 21 E CA 1.295 57.862 56.400 0.279 0.000 0.811 21 E CB -0.286 29.576 29.700 0.270 0.000 0.746 21 E HN 0.459 nan 8.360 nan 0.000 0.466 22 A N 0.891 123.750 122.820 0.065 0.000 1.929 22 A HA 0.082 4.370 4.320 -0.053 0.000 0.216 22 A C 2.384 180.078 177.584 0.183 0.000 1.176 22 A CA 1.585 53.687 52.037 0.108 0.000 0.628 22 A CB -0.496 18.538 19.000 0.057 0.000 0.816 22 A HN 0.317 nan 8.150 nan 0.000 0.444 23 A N 0.382 123.231 122.820 0.049 0.000 1.969 23 A HA -0.036 4.252 4.320 -0.053 0.000 0.218 23 A C 2.403 180.102 177.584 0.190 0.000 1.169 23 A CA 1.949 54.046 52.037 0.099 0.000 0.635 23 A CB -0.852 18.092 19.000 -0.094 0.000 0.810 23 A HN 0.987 nan 8.150 nan 0.000 0.445 24 S N -0.574 115.198 115.700 0.119 0.000 2.474 24 S HA -0.153 4.285 4.470 -0.053 0.000 0.235 24 S C 1.440 176.082 174.600 0.071 0.000 0.997 24 S CA 1.120 59.405 58.200 0.143 0.000 0.949 24 S CB -0.353 63.036 63.200 0.316 0.000 0.766 24 S HN 0.538 nan 8.310 nan 0.000 0.517 25 Q N -0.069 119.746 119.800 0.025 0.000 2.515 25 Q HA 0.171 4.479 4.340 -0.053 0.000 0.212 25 Q C 0.155 175.774 176.000 -0.635 0.000 0.970 25 Q CA 0.664 56.294 55.803 -0.289 0.000 0.941 25 Q CB -0.440 28.055 28.738 -0.404 0.000 0.998 25 Q HN 0.812 nan 8.270 nan 0.000 0.518 26 F N -1.525 118.436 119.950 0.019 0.000 2.798 26 F HA 0.459 4.954 4.527 -0.053 0.000 0.328 26 F C 1.041 176.859 175.800 0.031 0.000 1.098 26 F CA -0.013 58.003 58.000 0.027 0.000 1.172 26 F CB 1.252 40.275 39.000 0.037 0.000 1.072 26 F HN -0.042 nan 8.300 nan 0.000 0.555 27 G N -0.076 108.811 108.800 0.145 0.000 2.340 27 G HA2 0.353 4.281 3.960 -0.053 0.000 0.299 27 G HA3 0.353 4.281 3.960 -0.053 0.000 0.299 27 G C -1.700 173.221 174.900 0.036 0.000 1.291 27 G CA -0.960 44.200 45.100 0.100 0.000 0.841 27 G HN -0.087 nan 8.290 nan 0.000 0.500 28 E N -0.520 119.688 120.200 0.014 0.000 2.259 28 E HA 0.478 4.796 4.350 -0.053 0.000 0.281 28 E C -0.246 176.160 176.600 -0.323 0.000 1.037 28 E CA -0.234 56.081 56.400 -0.141 0.000 0.854 28 E CB 2.022 31.689 29.700 -0.056 0.000 1.051 28 E HN 0.308 nan 8.360 nan 0.000 0.409 29 V N 4.729 124.366 119.914 -0.463 0.000 2.483 29 V HA 0.420 4.508 4.120 -0.053 0.000 0.295 29 V C -0.809 174.770 176.094 -0.857 0.000 1.035 29 V CA -0.550 61.462 62.300 -0.479 0.000 0.896 29 V CB 0.483 32.095 31.823 -0.352 0.000 0.986 29 V HN 0.513 nan 8.190 nan 0.000 0.447 30 F N 3.105 122.872 119.950 -0.305 0.000 2.529 30 F HA 0.638 5.133 4.527 -0.053 0.000 0.320 30 F C -0.128 175.442 175.800 -0.384 0.000 1.118 30 F CA -0.887 56.757 58.000 -0.593 0.000 0.915 30 F CB 1.985 40.296 39.000 -1.148 0.000 1.161 30 F HN 0.137 nan 8.300 nan 0.000 0.445 31 V N 2.586 122.442 119.914 -0.098 0.000 2.483 31 V HA 0.847 4.935 4.120 -0.053 0.000 0.295 31 V C -0.398 175.827 176.094 0.220 0.000 1.035 31 V CA -0.733 61.549 62.300 -0.030 0.000 0.896 31 V CB 1.504 33.221 31.823 -0.176 0.000 0.986 31 V HN 0.887 nan 8.190 nan 0.000 0.447 32 A N 3.998 126.897 122.820 0.130 0.000 2.599 32 A HA 0.867 5.155 4.320 -0.053 0.000 0.281 32 A C -0.401 177.200 177.584 0.029 0.000 1.137 32 A CA -0.049 52.096 52.037 0.181 0.000 0.767 32 A CB 1.049 20.196 19.000 0.246 0.000 1.266 32 A HN 1.281 nan 8.150 nan 0.000 0.420 33 A N 3.403 126.210 122.820 -0.021 0.000 2.374 33 A HA 0.963 5.251 4.320 -0.053 0.000 0.317 33 A C -3.075 174.490 177.584 -0.031 0.000 1.094 33 A CA -2.014 49.975 52.037 -0.080 0.000 0.765 33 A CB 1.017 19.895 19.000 -0.202 0.000 1.268 33 A HN 0.452 nan 8.150 nan 0.000 0.438 34 P HA 0.130 nan 4.420 nan 0.000 0.267 34 P C -0.933 176.384 177.300 0.028 0.000 1.200 34 P CA 0.256 63.365 63.100 0.015 0.000 0.772 34 P CB 0.485 32.194 31.700 0.015 0.000 0.855 35 D N 2.008 122.447 120.400 0.065 0.000 2.313 35 D HA 0.293 4.901 4.640 -0.053 0.000 0.239 35 D C -0.396 175.963 176.300 0.099 0.000 1.142 35 D CA 0.568 54.630 54.000 0.103 0.000 0.847 35 D CB -0.196 40.694 40.800 0.150 0.000 1.082 35 D HN 0.400 nan 8.370 nan 0.000 0.480 48 A N 1.554 124.431 122.820 0.095 0.000 2.304 48 A HA 0.890 5.178 4.320 -0.053 0.000 0.271 48 A C -0.643 177.012 177.584 0.117 0.000 1.091 48 A CA 0.402 52.450 52.037 0.018 0.000 0.812 48 A CB -0.124 18.860 19.000 -0.028 0.000 1.056 48 A HN 1.373 nan 8.150 nan 0.000 0.489 49 H N -0.962 118.096 119.070 -0.021 0.000 3.093 49 H HA 0.554 5.078 4.556 -0.053 0.000 0.312 49 H C -3.122 172.185 175.328 -0.034 0.000 1.213 49 H CA -1.368 54.667 56.048 -0.021 0.000 1.366 49 H CB -0.011 29.744 29.762 -0.012 0.000 1.998 49 H HN 0.556 nan 8.280 nan 0.000 0.522 50 P HA 0.359 nan 4.420 nan 0.000 0.279 50 P C -0.898 176.424 177.300 0.037 0.000 1.239 50 P CA -0.586 62.507 63.100 -0.012 0.000 0.789 50 P CB 1.748 33.448 31.700 -0.001 0.000 0.933 51 V N 4.195 124.091 119.914 -0.031 0.000 2.525 51 V HA 0.329 4.417 4.120 -0.053 0.000 0.299 51 V C 0.309 176.345 176.094 -0.097 0.000 1.034 51 V CA -0.842 61.446 62.300 -0.020 0.000 0.863 51 V CB 1.874 33.685 31.823 -0.021 0.000 0.999 51 V HN 0.548 nan 8.190 nan 0.000 0.423 52 R N 3.034 123.473 120.500 -0.102 0.000 2.457 52 R HA 0.900 5.208 4.340 -0.053 0.000 0.284 52 R C -0.274 175.826 176.300 -0.334 0.000 1.024 52 R CA -0.407 55.552 56.100 -0.235 0.000 1.025 52 R CB 1.804 31.988 30.300 -0.193 0.000 1.063 52 R HN 0.814 nan 8.270 nan 0.000 0.493 53 A N 2.060 124.551 122.820 -0.549 0.000 2.549 53 A HA 0.689 4.977 4.320 -0.053 0.000 0.297 53 A C -1.826 175.445 177.584 -0.523 0.000 1.061 53 A CA -0.717 51.072 52.037 -0.413 0.000 0.690 53 A CB 1.408 20.240 19.000 -0.280 0.000 1.287 53 A HN 0.597 nan 8.150 nan 0.000 0.402 54 Y N 0.290 120.748 120.300 0.263 0.000 2.442 54 Y HA 0.515 5.033 4.550 -0.053 0.000 0.344 54 Y C -2.557 173.590 175.900 0.413 0.000 0.976 54 Y CA -2.534 55.752 58.100 0.309 0.000 1.040 54 Y CB 1.893 40.478 38.460 0.208 0.000 1.228 54 Y HN 0.434 nan 8.280 nan 0.000 0.451 55 P HA -0.028 nan 4.420 nan 0.000 0.262 55 P C -0.709 176.696 177.300 0.175 0.000 1.182 55 P CA 0.688 63.832 63.100 0.074 0.000 0.761 55 P CB 0.300 32.037 31.700 0.060 0.000 0.795 56 H N 4.986 124.068 119.070 0.020 0.000 2.609 56 H HA 0.307 4.831 4.556 -0.053 0.000 0.344 56 H C -2.461 172.878 175.328 0.019 0.000 1.040 56 H CA -2.383 53.706 56.048 0.069 0.000 1.216 56 H CB 1.807 31.643 29.762 0.122 0.000 1.529 56 H HN 0.269 nan 8.280 nan 0.000 0.519 57 P HA -0.005 nan 4.420 nan 0.000 0.271 57 P C -0.214 177.007 177.300 -0.133 0.000 1.226 57 P CA -0.249 62.763 63.100 -0.147 0.000 0.765 57 P CB 0.743 32.339 31.700 -0.174 0.000 0.835 58 S N 4.762 120.336 115.700 -0.210 0.000 2.564 58 S HA 0.301 4.740 4.470 -0.053 0.000 0.278 58 S C -1.720 172.594 174.600 -0.476 0.000 1.333 58 S CA -1.091 56.866 58.200 -0.405 0.000 1.048 58 S CB -0.520 62.502 63.200 -0.296 0.000 0.900 58 S HN 0.396 nan 8.310 nan 0.000 0.505 59 P HA 0.042 nan 4.420 nan 0.000 0.266 59 P C 0.619 177.730 177.300 -0.315 0.000 1.193 59 P CA -0.548 62.252 63.100 -0.500 0.000 0.770 59 P CB 0.186 31.468 31.700 -0.696 0.000 0.836 63 P HA 0.189 nan 4.420 nan 0.000 0.269 63 P C -0.709 176.241 177.300 -0.584 0.000 1.211 63 P CA 0.160 63.014 63.100 -0.410 0.000 0.781 63 P CB 0.166 31.567 31.700 -0.498 0.000 0.877 64 H N 2.893 121.655 119.070 -0.513 0.000 2.594 64 H HA 0.267 4.791 4.556 -0.053 0.000 0.304 64 H C -1.055 174.025 175.328 -0.413 0.000 1.068 64 H CA -0.404 55.407 56.048 -0.394 0.000 1.308 64 H CB -0.064 29.579 29.762 -0.198 0.000 1.409 64 H HN 0.133 nan 8.280 nan 0.000 0.460 65 F N 6.330 126.105 119.950 -0.292 0.000 2.420 65 F HA 0.329 4.825 4.527 -0.053 0.000 0.342 65 F C -1.897 173.752 175.800 -0.250 0.000 1.113 65 F CA -2.922 54.969 58.000 -0.182 0.000 1.059 65 F CB 1.245 40.244 39.000 -0.001 0.000 1.128 65 F HN 0.468 nan 8.300 nan 0.000 0.475 66 P HA 0.347 nan 4.420 nan 0.000 0.271 66 P C -0.973 176.420 177.300 0.155 0.000 1.226 66 P CA 0.069 63.269 63.100 0.168 0.000 0.765 66 P CB 0.876 32.774 31.700 0.331 0.000 0.835 67 A N 3.369 126.275 122.820 0.144 0.000 2.479 67 A HA 0.830 5.118 4.320 -0.053 0.000 0.296 67 A C -1.758 175.879 177.584 0.088 0.000 1.121 67 A CA -0.450 51.724 52.037 0.229 0.000 0.743 67 A CB 1.237 20.453 19.000 0.360 0.000 1.323 67 A HN 0.394 nan 8.150 nan 0.000 0.415 68 Y N 0.135 120.627 120.300 0.320 0.000 2.401 68 Y HA 0.447 4.965 4.550 -0.053 0.000 0.330 68 Y C 0.196 176.181 175.900 0.141 0.000 1.071 68 Y CA -0.594 57.653 58.100 0.245 0.000 1.049 68 Y CB 1.869 40.445 38.460 0.192 0.000 1.239 68 Y HN 0.798 nan 8.280 nan 0.000 0.437 69 R N 2.125 122.817 120.500 0.319 0.000 2.221 69 R HA 0.743 5.051 4.340 -0.053 0.000 0.327 69 R C -1.586 174.822 176.300 0.180 0.000 1.033 69 R CA -0.707 55.491 56.100 0.163 0.000 0.887 69 R CB 0.937 31.324 30.300 0.144 0.000 1.057 69 R HN 0.332 nan 8.270 nan 0.000 0.455 70 V N 4.551 124.526 119.914 0.101 0.000 2.370 70 V HA 0.270 4.358 4.120 -0.053 0.000 0.279 70 V C 0.748 176.876 176.094 0.056 0.000 1.029 70 V CA -0.904 61.426 62.300 0.051 0.000 0.870 70 V CB 1.196 33.035 31.823 0.028 0.000 0.984 70 V HN 0.770 nan 8.190 nan 0.000 0.451 71 R N 3.905 124.433 120.500 0.046 0.000 4.576 71 R HA 0.465 4.774 4.340 -0.053 0.000 0.185 71 R C 0.614 176.942 176.300 0.045 0.000 1.837 71 R CA 0.094 56.235 56.100 0.068 0.000 1.520 71 R CB 0.044 30.395 30.300 0.085 0.000 1.403 71 R HN 0.906 nan 8.270 nan 0.000 0.831 72 G N -0.300 108.525 108.800 0.042 0.000 2.650 72 G HA2 0.170 4.098 3.960 -0.053 0.000 0.310 72 G HA3 0.170 4.098 3.960 -0.053 0.000 0.310 72 G C -0.504 174.415 174.900 0.031 0.000 1.270 72 G CA -0.591 44.532 45.100 0.038 0.000 0.810 72 G HN 0.179 nan 8.290 nan 0.000 0.493 73 T N -1.257 113.313 114.554 0.026 0.000 2.788 73 T HA 0.501 4.819 4.350 -0.053 0.000 0.280 73 T C -1.686 173.031 174.700 0.028 0.000 0.984 73 T CA -0.923 61.189 62.100 0.020 0.000 0.972 73 T CB 1.895 70.768 68.868 0.008 0.000 1.039 73 T HN 0.104 nan 8.240 nan 0.000 0.530 74 P HA 0.029 nan 4.420 nan 0.000 0.216 74 P C 1.751 179.070 177.300 0.031 0.000 1.153 74 P CA 1.508 64.620 63.100 0.019 0.000 0.848 74 P CB -0.393 31.313 31.700 0.011 0.000 0.787 75 A N -0.096 122.739 122.820 0.026 0.000 1.986 75 A HA -0.254 4.034 4.320 -0.053 0.000 0.220 75 A C 1.971 179.606 177.584 0.085 0.000 1.171 75 A CA 2.145 54.200 52.037 0.030 0.000 0.640 75 A CB -1.448 17.556 19.000 0.007 0.000 0.811 75 A HN 0.111 nan 8.150 nan 0.000 0.451 76 D N -0.498 119.954 120.400 0.086 0.000 2.117 76 D HA -0.109 4.499 4.640 -0.053 0.000 0.198 76 D C 2.029 178.373 176.300 0.074 0.000 0.982 76 D CA 1.403 55.466 54.000 0.105 0.000 0.828 76 D CB -0.587 40.275 40.800 0.103 0.000 0.967 76 D HN 0.474 nan 8.370 nan 0.000 0.464 77 C N 0.259 119.596 119.300 0.061 0.000 2.425 77 C HA -0.058 4.370 4.460 -0.053 0.000 0.277 77 C C 2.917 177.961 174.990 0.091 0.000 1.280 77 C CA 0.093 59.147 59.018 0.060 0.000 1.744 77 C CB -0.803 26.967 27.740 0.051 0.000 1.989 77 C HN 0.159 nan 8.230 nan 0.000 0.491 78 V N 1.386 121.368 119.914 0.114 0.000 2.270 78 V HA -0.181 3.907 4.120 -0.053 0.000 0.245 78 V C 2.754 178.974 176.094 0.209 0.000 1.043 78 V CA 2.178 64.576 62.300 0.164 0.000 1.014 78 V CB -1.349 30.572 31.823 0.164 0.000 0.645 78 V HN 0.573 nan 8.190 nan 0.000 0.447 79 A N 0.016 122.990 122.820 0.258 0.000 1.859 79 A HA -0.272 4.016 4.320 -0.053 0.000 0.217 79 A C 2.212 179.803 177.584 0.012 0.000 1.198 79 A CA 2.480 54.626 52.037 0.182 0.000 0.629 79 A CB -0.820 18.287 19.000 0.177 0.000 0.830 79 A HN 0.451 nan 8.150 nan 0.000 0.446 80 L N -0.046 121.169 121.223 -0.013 0.000 1.989 80 L HA -0.086 4.222 4.340 -0.053 0.000 0.211 80 L C 2.506 179.322 176.870 -0.090 0.000 1.071 80 L CA 2.549 57.330 54.840 -0.098 0.000 0.749 80 L CB -1.037 40.941 42.059 -0.134 0.000 0.890 80 L HN 0.358 nan 8.230 nan 0.000 0.431 81 G N -0.318 108.488 108.800 0.010 0.000 2.476 81 G HA2 -0.274 3.655 3.960 -0.053 0.000 0.218 81 G HA3 -0.274 3.655 3.960 -0.053 0.000 0.218 81 G C 1.543 176.492 174.900 0.082 0.000 1.164 81 G CA 1.226 46.399 45.100 0.122 0.000 0.768 81 G HN 0.459 nan 8.290 nan 0.000 0.560 82 L N -0.372 120.883 121.223 0.055 0.000 2.265 82 L HA -0.065 4.243 4.340 -0.053 0.000 0.215 82 L C 2.536 179.372 176.870 -0.056 0.000 1.117 82 L CA 1.103 55.945 54.840 0.004 0.000 0.782 82 L CB -0.520 41.515 42.059 -0.040 0.000 0.914 82 L HN 0.381 nan 8.230 nan 0.000 0.441 83 H N 0.525 119.485 119.070 -0.183 0.000 2.370 83 H HA 0.014 4.538 4.556 -0.053 0.000 0.304 83 H C 2.262 177.433 175.328 -0.261 0.000 1.055 83 H CA 0.890 56.809 56.048 -0.214 0.000 1.373 83 H CB 0.400 30.028 29.762 -0.223 0.000 1.423 83 H HN 0.253 nan 8.280 nan 0.000 0.533 84 L N -0.294 120.725 121.223 -0.340 0.000 2.109 84 L HA -0.078 4.230 4.340 -0.053 0.000 0.207 84 L C 1.480 178.005 176.870 -0.576 0.000 1.086 84 L CA 1.033 55.530 54.840 -0.572 0.000 0.760 84 L CB -0.195 41.322 42.059 -0.904 0.000 0.910 84 L HN 0.167 nan 8.230 nan 0.000 0.437 85 F N -0.480 119.341 119.950 -0.216 0.000 2.653 85 F HA 0.294 4.789 4.527 -0.053 0.000 0.304 85 F C 1.587 177.158 175.800 -0.382 0.000 1.092 85 F CA -0.711 57.019 58.000 -0.450 0.000 1.279 85 F CB -0.158 38.433 39.000 -0.682 0.000 1.044 85 F HN -0.076 nan 8.300 nan 0.000 0.564 86 G N 2.866 111.587 108.800 -0.131 0.000 2.474 86 G HA2 0.208 4.136 3.960 -0.053 0.000 0.233 86 G HA3 0.208 4.136 3.960 -0.053 0.000 0.233 86 G C -2.186 172.651 174.900 -0.104 0.000 1.278 86 G CA -0.622 44.412 45.100 -0.110 0.000 0.861 86 G HN -0.020 nan 8.290 nan 0.000 0.567 87 P HA 0.452 nan 4.420 nan 0.000 0.281 87 P C -0.845 176.453 177.300 -0.004 0.000 1.249 87 P CA -0.464 62.616 63.100 -0.034 0.000 0.810 87 P CB 1.980 33.670 31.700 -0.017 0.000 1.008 88 V N 1.909 121.834 119.914 0.018 0.000 2.823 88 V HA 0.227 4.315 4.120 -0.053 0.000 0.312 88 V C 0.588 176.712 176.094 0.051 0.000 1.072 88 V CA -0.260 62.076 62.300 0.060 0.000 0.937 88 V CB 2.072 33.941 31.823 0.076 0.000 1.013 88 V HN 0.582 nan 8.190 nan 0.000 0.430 89 D N 2.023 122.463 120.400 0.066 0.000 2.423 89 D HA 0.212 4.820 4.640 -0.053 0.000 0.212 89 D C -0.211 176.100 176.300 0.018 0.000 1.060 89 D CA 0.453 54.477 54.000 0.041 0.000 0.872 89 D CB 1.851 42.687 40.800 0.060 0.000 1.012 89 D HN 0.241 nan 8.370 nan 0.000 0.503 90 L N 0.902 122.151 121.223 0.043 0.000 2.482 90 L HA 0.361 4.669 4.340 -0.053 0.000 0.263 90 L C -1.797 175.106 176.870 0.055 0.000 0.957 90 L CA -0.794 54.060 54.840 0.023 0.000 0.836 90 L CB 2.470 44.566 42.059 0.061 0.000 1.324 90 L HN -0.346 nan 8.230 nan 0.000 0.406 91 V N 5.783 125.726 119.914 0.049 0.000 2.384 91 V HA 0.517 4.605 4.120 -0.053 0.000 0.287 91 V C -0.269 175.879 176.094 0.090 0.000 1.020 91 V CA -0.420 61.922 62.300 0.070 0.000 0.850 91 V CB 1.422 33.290 31.823 0.075 0.000 0.987 91 V HN 0.611 nan 8.190 nan 0.000 0.436 92 L N 3.860 125.123 121.223 0.066 0.000 2.313 92 L HA 0.581 4.889 4.340 -0.053 0.000 0.283 92 L C 0.082 176.977 176.870 0.042 0.000 1.013 92 L CA -0.146 54.747 54.840 0.088 0.000 0.816 92 L CB 1.966 44.010 42.059 -0.025 0.000 1.236 92 L HN 0.616 nan 8.230 nan 0.000 0.419 93 S N 1.919 117.694 115.700 0.126 0.000 2.456 93 S HA 0.900 5.338 4.470 -0.053 0.000 0.316 93 S C -0.024 174.644 174.600 0.112 0.000 1.089 93 S CA 0.252 58.496 58.200 0.074 0.000 1.101 93 S CB 1.151 64.395 63.200 0.073 0.000 0.995 93 S HN 0.977 nan 8.310 nan 0.000 0.468 94 G N 2.387 111.189 108.800 0.004 0.000 2.278 94 G HA2 0.033 3.961 3.960 -0.053 0.000 0.265 94 G HA3 0.033 3.961 3.960 -0.053 0.000 0.265 94 G C -1.368 173.456 174.900 -0.127 0.000 1.329 94 G CA -0.393 44.716 45.100 0.015 0.000 1.017 94 G HN 0.911 nan 8.290 nan 0.000 0.472 95 V N 1.478 121.315 119.914 -0.127 0.000 2.470 95 V HA 0.343 4.431 4.120 -0.053 0.000 0.276 95 V C 0.858 177.003 176.094 0.085 0.000 1.040 95 V CA -0.099 62.238 62.300 0.060 0.000 1.008 95 V CB 0.840 32.756 31.823 0.156 0.000 0.990 95 V HN 0.759 nan 8.190 nan 0.000 0.477 96 N N 4.554 123.326 118.700 0.119 0.000 2.483 96 N HA 0.123 4.831 4.740 -0.053 0.000 0.264 96 N C -0.261 175.335 175.510 0.142 0.000 1.197 96 N CA -0.166 52.944 53.050 0.100 0.000 0.927 96 N CB 0.459 38.995 38.487 0.082 0.000 1.065 96 N HN 0.641 nan 8.380 nan 0.000 0.461 97 L N 3.540 124.844 121.223 0.135 0.000 2.448 97 L HA 0.409 4.718 4.340 -0.053 0.000 0.278 97 L C 0.833 177.757 176.870 0.089 0.000 1.201 97 L CA -0.346 54.582 54.840 0.147 0.000 1.036 97 L CB -0.809 41.338 42.059 0.147 0.000 1.325 97 L HN 0.788 nan 8.230 nan 0.000 0.441 98 G N 0.883 109.728 108.800 0.075 0.000 2.351 98 G HA2 0.027 3.955 3.960 -0.053 0.000 0.472 98 G HA3 0.027 3.955 3.960 -0.053 0.000 0.472 98 G C -0.557 174.365 174.900 0.037 0.000 1.570 98 G CA -0.412 44.715 45.100 0.044 0.000 0.921 98 G HN 0.487 nan 8.290 nan 0.000 0.674 99 S N 0.761 116.471 115.700 0.017 0.000 2.600 99 S HA 0.657 5.095 4.470 -0.053 0.000 0.265 99 S C 0.118 174.719 174.600 0.002 0.000 1.325 99 S CA -0.387 57.817 58.200 0.007 0.000 1.002 99 S CB 1.352 64.548 63.200 -0.007 0.000 0.921 99 S HN 0.714 nan 8.310 nan 0.000 0.554 100 N N 1.399 120.094 118.700 -0.008 0.000 2.685 100 N HA 0.407 5.115 4.740 -0.053 0.000 0.252 100 N C -1.655 173.837 175.510 -0.031 0.000 1.261 100 N CA -0.164 52.876 53.050 -0.016 0.000 0.768 100 N CB 0.979 39.466 38.487 0.001 0.000 1.304 100 N HN 0.582 nan 8.380 nan 0.000 0.536 101 L N -0.249 120.947 121.223 -0.046 0.000 2.371 101 L HA 0.680 4.988 4.340 -0.053 0.000 0.262 101 L C 1.268 178.115 176.870 -0.039 0.000 1.006 101 L CA -0.613 54.209 54.840 -0.030 0.000 0.818 101 L CB 1.956 44.009 42.059 -0.009 0.000 1.354 101 L HN 0.533 nan 8.230 nan 0.000 0.415 102 G N 0.922 109.734 108.800 0.020 0.000 2.614 102 G HA2 -0.388 3.540 3.960 -0.053 0.000 0.303 102 G HA3 -0.388 3.540 3.960 -0.053 0.000 0.303 102 G C 0.925 175.857 174.900 0.053 0.000 1.270 102 G CA 0.798 45.946 45.100 0.080 0.000 0.988 102 G HN 1.071 nan 8.290 nan 0.000 0.551 103 H N 1.475 120.609 119.070 0.105 0.000 2.518 103 H HA -0.011 4.512 4.556 -0.055 0.000 0.292 103 H C 2.110 177.489 175.328 0.085 0.000 1.068 103 H CA 1.971 58.064 56.048 0.075 0.000 1.275 103 H CB -0.409 29.369 29.762 0.025 0.000 1.375 103 H HN 0.784 nan 8.280 nan 0.000 0.563 104 E N 0.929 120.813 120.200 -0.527 0.000 2.150 104 E HA -0.056 4.262 4.350 -0.053 0.000 0.193 104 E C 2.447 179.026 176.600 -0.034 0.000 0.985 104 E CA 0.991 57.243 56.400 -0.246 0.000 0.814 104 E CB -0.009 29.554 29.700 -0.229 0.000 0.752 104 E HN 0.493 nan 8.360 nan 0.000 0.466 105 I N 0.772 121.321 120.570 -0.036 0.000 2.185 105 I HA -0.316 3.822 4.170 -0.053 0.000 0.246 105 I C 2.354 178.469 176.117 -0.004 0.000 1.088 105 I CA 1.036 62.331 61.300 -0.009 0.000 1.347 105 I CB -0.437 37.557 38.000 -0.009 0.000 1.041 105 I HN 0.406 nan 8.210 nan 0.000 0.415 106 W N 2.536 123.674 121.300 -0.269 0.000 2.290 106 W HA -0.271 4.356 4.660 -0.054 0.000 0.318 106 W C 1.969 178.283 176.519 -0.342 0.000 1.248 106 W CA 2.421 59.544 57.345 -0.370 0.000 1.263 106 W CB -0.462 28.671 29.460 -0.544 0.000 1.147 106 W HN 0.460 nan 8.180 nan 0.000 0.494 107 H N -1.768 117.494 119.070 0.320 0.000 2.486 107 H HA 0.284 4.808 4.556 -0.054 0.000 0.284 107 H C 0.486 175.868 175.328 0.089 0.000 1.103 107 H CA 0.001 56.170 56.048 0.203 0.000 1.089 107 H CB -0.557 29.319 29.762 0.191 0.000 1.603 107 H HN -0.234 nan 8.280 nan 0.000 0.557 108 S N 0.726 116.519 115.700 0.156 0.000 2.510 108 S HA 0.234 4.672 4.470 -0.053 0.000 0.279 108 S C 1.697 176.334 174.600 0.062 0.000 1.284 108 S CA -0.040 58.218 58.200 0.097 0.000 1.059 108 S CB 0.620 63.851 63.200 0.052 0.000 0.901 108 S HN 0.634 nan 8.310 nan 0.000 0.491 109 G N 3.688 112.523 108.800 0.057 0.000 2.408 109 G HA2 -0.127 3.801 3.960 -0.053 0.000 0.217 109 G HA3 -0.127 3.801 3.960 -0.053 0.000 0.217 109 G C 1.325 176.241 174.900 0.026 0.000 1.150 109 G CA 1.106 46.228 45.100 0.038 0.000 0.776 109 G HN 0.717 nan 8.290 nan 0.000 0.542 110 T N 0.899 115.471 114.554 0.031 0.000 2.684 110 T HA -0.125 4.193 4.350 -0.053 0.000 0.267 110 T C 2.539 177.255 174.700 0.028 0.000 1.036 110 T CA 1.343 63.462 62.100 0.033 0.000 1.148 110 T CB -0.282 68.614 68.868 0.046 0.000 0.863 110 T HN 0.051 nan 8.240 nan 0.000 0.436 111 V N 1.613 121.537 119.914 0.017 0.000 2.358 111 V HA -0.141 3.948 4.120 -0.053 0.000 0.246 111 V C 2.873 178.956 176.094 -0.019 0.000 1.047 111 V CA 1.527 63.824 62.300 -0.004 0.000 1.035 111 V CB -1.233 30.577 31.823 -0.022 0.000 0.658 111 V HN 0.527 nan 8.190 nan 0.000 0.452 112 A N 0.252 123.062 122.820 -0.017 0.000 1.892 112 A HA -0.256 4.032 4.320 -0.053 0.000 0.218 112 A C 2.444 180.008 177.584 -0.033 0.000 1.188 112 A CA 2.534 54.552 52.037 -0.031 0.000 0.631 112 A CB -0.906 18.087 19.000 -0.012 0.000 0.822 112 A HN 0.603 nan 8.150 nan 0.000 0.447 113 A N -0.427 122.387 122.820 -0.011 0.000 1.902 113 A HA 0.145 4.433 4.320 -0.053 0.000 0.217 113 A C 2.525 180.107 177.584 -0.003 0.000 1.181 113 A CA 2.274 54.308 52.037 -0.006 0.000 0.623 113 A CB -1.032 17.975 19.000 0.010 0.000 0.818 113 A HN 1.139 nan 8.150 nan 0.000 0.443 114 A N -0.202 122.626 122.820 0.012 0.000 1.898 114 A HA -0.142 4.146 4.320 -0.053 0.000 0.216 114 A C 2.104 179.696 177.584 0.013 0.000 1.181 114 A CA 1.979 54.035 52.037 0.031 0.000 0.620 114 A CB -0.455 18.575 19.000 0.050 0.000 0.819 114 A HN 0.559 nan 8.150 nan 0.000 0.442 115 K N -0.754 119.631 120.400 -0.025 0.000 2.211 115 K HA -0.243 4.046 4.320 -0.053 0.000 0.204 115 K C 2.158 178.724 176.600 -0.057 0.000 1.047 115 K CA 1.708 57.972 56.287 -0.037 0.000 0.935 115 K CB -0.092 32.359 32.500 -0.082 0.000 0.728 115 K HN 0.420 nan 8.250 nan 0.000 0.452 116 Q N 0.134 119.862 119.800 -0.121 0.000 2.083 116 Q HA -0.029 4.279 4.340 -0.053 0.000 0.198 116 Q C 1.904 177.688 176.000 -0.360 0.000 0.969 116 Q CA 2.145 57.770 55.803 -0.295 0.000 0.838 116 Q CB -0.754 27.838 28.738 -0.243 0.000 0.900 116 Q HN 0.385 nan 8.270 nan 0.000 0.436 117 G N -0.689 108.049 108.800 -0.104 0.000 2.418 117 G HA2 -0.314 3.614 3.960 -0.053 0.000 0.217 117 G HA3 -0.314 3.614 3.960 -0.053 0.000 0.217 117 G C 1.336 176.247 174.900 0.019 0.000 1.158 117 G CA 0.892 46.004 45.100 0.020 0.000 0.771 117 G HN 0.478 nan 8.290 nan 0.000 0.545 118 Y N 1.075 121.315 120.300 -0.099 0.000 2.165 118 Y HA -0.051 4.468 4.550 -0.052 0.000 0.286 118 Y C 2.608 178.460 175.900 -0.081 0.000 1.155 118 Y CA 1.347 59.395 58.100 -0.087 0.000 1.164 118 Y CB -0.196 38.212 38.460 -0.086 0.000 0.978 118 Y HN 0.098 nan 8.280 nan 0.000 0.513 119 L N -1.193 119.988 121.223 -0.070 0.000 2.265 119 L HA -0.220 4.088 4.340 -0.053 0.000 0.215 119 L C 1.645 178.469 176.870 -0.077 0.000 1.117 119 L CA 1.028 55.787 54.840 -0.134 0.000 0.782 119 L CB -0.534 41.403 42.059 -0.203 0.000 0.914 119 L HN 0.248 nan 8.230 nan 0.000 0.441 120 F N -0.580 119.326 119.950 -0.073 0.000 2.731 120 F HA 0.129 4.624 4.527 -0.053 0.000 0.304 120 F C 1.714 177.444 175.800 -0.117 0.000 1.133 120 F CA 0.163 58.118 58.000 -0.074 0.000 1.380 120 F CB 0.295 39.269 39.000 -0.044 0.000 1.079 120 F HN 0.257 nan 8.300 nan 0.000 0.550 121 G N 0.830 109.604 108.800 -0.043 0.000 2.176 121 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.253 121 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.253 121 G C 0.249 175.053 174.900 -0.160 0.000 0.979 121 G CA -0.163 44.849 45.100 -0.146 0.000 0.641 121 G HN 0.221 nan 8.290 nan 0.000 0.530 122 L N 0.563 121.725 121.223 -0.101 0.000 2.431 122 L HA 0.647 4.955 4.340 -0.053 0.000 0.260 122 L C 0.988 177.768 176.870 -0.150 0.000 1.098 122 L CA -0.651 54.136 54.840 -0.088 0.000 0.800 122 L CB 1.240 43.298 42.059 -0.001 0.000 1.210 122 L HN 0.126 nan 8.230 nan 0.000 0.465 123 S N -0.204 115.369 115.700 -0.212 0.000 2.586 123 S HA 0.700 5.138 4.470 -0.053 0.000 0.274 123 S C -0.292 174.107 174.600 -0.335 0.000 1.281 123 S CA -0.507 57.407 58.200 -0.475 0.000 1.035 123 S CB 1.404 64.048 63.200 -0.927 0.000 0.962 123 S HN 0.653 nan 8.310 nan 0.000 0.512 124 A N 1.440 124.088 122.820 -0.288 0.000 2.572 124 A HA 0.894 5.182 4.320 -0.053 0.000 0.295 124 A C -1.239 176.468 177.584 0.205 0.000 1.072 124 A CA -0.565 51.479 52.037 0.013 0.000 0.691 124 A CB 1.497 20.545 19.000 0.080 0.000 1.291 124 A HN 1.141 nan 8.150 nan 0.000 0.404 125 A N 0.106 123.082 122.820 0.258 0.000 2.488 125 A HA 0.874 5.162 4.320 -0.053 0.000 0.298 125 A C -0.398 177.332 177.584 0.242 0.000 1.044 125 A CA 0.139 52.335 52.037 0.265 0.000 0.693 125 A CB 1.227 20.456 19.000 0.382 0.000 1.272 125 A HN 2.479 nan 8.150 nan 0.000 0.402 126 A N 1.253 124.115 122.820 0.069 0.000 2.317 126 A HA 0.861 5.149 4.320 -0.053 0.000 0.327 126 A C -1.247 176.325 177.584 -0.021 0.000 1.178 126 A CA -0.295 51.811 52.037 0.116 0.000 0.817 126 A CB 0.261 19.284 19.000 0.039 0.000 1.189 126 A HN 0.783 nan 8.150 nan 0.000 0.489 127 F N 0.990 120.956 119.950 0.028 0.000 2.507 127 F HA 0.650 5.145 4.527 -0.053 0.000 0.325 127 F C 0.477 176.303 175.800 0.043 0.000 1.116 127 F CA -0.264 57.760 58.000 0.039 0.000 0.930 127 F CB 2.545 41.573 39.000 0.047 0.000 1.146 127 F HN 0.443 nan 8.300 nan 0.000 0.447 128 S N 1.567 117.371 115.700 0.173 0.000 2.540 128 S HA 0.789 5.227 4.470 -0.053 0.000 0.275 128 S C -1.087 173.579 174.600 0.111 0.000 1.123 128 S CA -0.879 57.398 58.200 0.129 0.000 0.907 128 S CB 2.220 65.458 63.200 0.063 0.000 1.081 128 S HN 0.486 nan 8.310 nan 0.000 0.476 129 V N 0.107 120.088 119.914 0.112 0.000 2.680 129 V HA 0.757 4.845 4.120 -0.053 0.000 0.309 129 V C -2.820 173.287 176.094 0.022 0.000 1.052 129 V CA -2.926 59.407 62.300 0.056 0.000 0.908 129 V CB 1.462 33.309 31.823 0.040 0.000 1.001 129 V HN 0.671 nan 8.190 nan 0.000 0.431 130 P HA 0.202 nan 4.420 nan 0.000 0.268 130 P C -0.605 176.681 177.300 -0.022 0.000 1.204 130 P CA 0.173 63.261 63.100 -0.020 0.000 0.768 130 P CB 1.947 33.623 31.700 -0.040 0.000 0.842 131 L N 3.757 124.975 121.223 -0.009 0.000 2.808 131 L HA 0.466 4.774 4.340 -0.053 0.000 0.222 131 L C -0.548 176.316 176.870 -0.011 0.000 2.023 131 L CA -0.403 54.434 54.840 -0.006 0.000 2.647 131 L CB -0.725 41.344 42.059 0.017 0.000 2.689 131 L HN 0.355 nan 8.230 nan 0.000 0.616 132 N N 0.222 118.921 118.700 -0.002 0.000 2.501 132 N HA 0.133 4.841 4.740 -0.053 0.000 0.291 132 N C -0.083 175.419 175.510 -0.013 0.000 1.304 132 N CA 1.163 54.210 53.050 -0.005 0.000 0.686 132 N CB -1.180 37.303 38.487 -0.008 0.000 0.924 132 N HN 1.191 nan 8.380 nan 0.000 0.533 133 G N 0.793 109.587 108.800 -0.010 0.000 1.819 133 G HA2 -0.175 3.753 3.960 -0.053 0.000 0.217 133 G HA3 -0.175 3.753 3.960 -0.053 0.000 0.217 133 G C -0.877 174.013 174.900 -0.016 0.000 1.982 133 G CA -0.051 45.040 45.100 -0.015 0.000 1.468 133 G HN 0.787 nan 8.290 nan 0.000 0.474 134 E N 1.267 121.451 120.200 -0.026 0.000 2.231 134 E HA 0.578 4.896 4.350 -0.053 0.000 0.277 134 E C 0.360 176.937 176.600 -0.037 0.000 0.999 134 E CA -0.507 55.875 56.400 -0.030 0.000 0.827 134 E CB 2.461 32.137 29.700 -0.040 0.000 1.101 134 E HN 1.082 nan 8.360 nan 0.000 0.393 135 V N -0.069 119.825 119.914 -0.033 0.000 2.775 135 V HA 0.336 4.424 4.120 -0.053 0.000 0.299 135 V C -1.764 174.264 176.094 -0.110 0.000 1.062 135 V CA -1.740 60.534 62.300 -0.043 0.000 1.063 135 V CB 0.196 32.015 31.823 -0.006 0.000 0.994 135 V HN 0.733 nan 8.190 nan 0.000 0.483 136 P HA 0.185 nan 4.420 nan 0.000 0.275 136 P C -0.882 176.158 177.300 -0.434 0.000 1.228 136 P CA -0.071 62.792 63.100 -0.394 0.000 0.786 136 P CB 0.933 32.233 31.700 -0.667 0.000 0.927 137 D N 2.249 122.450 120.400 -0.331 0.000 2.443 137 D HA 0.123 4.731 4.640 -0.053 0.000 0.221 137 D C 0.388 176.569 176.300 -0.199 0.000 1.097 137 D CA -0.509 53.385 54.000 -0.177 0.000 0.865 137 D CB 0.168 40.927 40.800 -0.069 0.000 1.034 137 D HN 0.102 nan 8.370 nan 0.000 0.511 138 F N 2.162 122.154 119.950 0.069 0.000 2.502 138 F HA 0.003 4.500 4.527 -0.050 0.000 0.298 138 F C 2.385 178.234 175.800 0.082 0.000 1.111 138 F CA 0.439 58.487 58.000 0.080 0.000 1.445 138 F CB -0.258 38.792 39.000 0.083 0.000 1.081 138 F HN 0.486 nan 8.300 nan 0.000 0.558 139 A N 0.139 123.079 122.820 0.201 0.000 1.873 139 A HA -0.006 4.282 4.320 -0.053 0.000 0.215 139 A C 2.572 180.228 177.584 0.120 0.000 1.186 139 A CA 1.601 53.725 52.037 0.146 0.000 0.616 139 A CB -1.472 17.591 19.000 0.104 0.000 0.823 139 A HN 0.356 nan 8.150 nan 0.000 0.442 140 G N -0.791 108.065 108.800 0.093 0.000 2.509 140 G HA2 0.009 3.937 3.960 -0.053 0.000 0.218 140 G HA3 0.009 3.937 3.960 -0.053 0.000 0.218 140 G C 1.372 176.365 174.900 0.154 0.000 1.124 140 G CA 0.751 45.910 45.100 0.097 0.000 0.776 140 G HN 0.420 nan 8.290 nan 0.000 0.547 141 L N -0.753 120.569 121.223 0.166 0.000 2.446 141 L HA 0.203 4.511 4.340 -0.053 0.000 0.219 141 L C 2.732 179.764 176.870 0.270 0.000 1.116 141 L CA -0.003 54.984 54.840 0.244 0.000 0.844 141 L CB -0.182 42.005 42.059 0.213 0.000 0.970 141 L HN 0.167 nan 8.230 nan 0.000 0.457 142 R N 1.038 121.662 120.500 0.207 0.000 2.112 142 R HA -0.217 4.091 4.340 -0.053 0.000 0.242 142 R C -0.488 175.881 176.300 0.114 0.000 1.137 142 R CA 2.191 58.388 56.100 0.161 0.000 0.944 142 R CB -1.140 29.235 30.300 0.123 0.000 0.857 142 R HN 0.159 nan 8.270 nan 0.000 0.435 143 P HA -0.191 nan 4.420 nan 0.000 0.216 143 P C 0.309 177.477 177.300 -0.220 0.000 1.154 143 P CA 1.642 64.662 63.100 -0.132 0.000 0.865 143 P CB -0.188 31.373 31.700 -0.230 0.000 0.789 144 W N -1.442 119.915 121.300 0.095 0.000 2.476 144 W HA 0.078 4.711 4.660 -0.045 0.000 0.281 144 W C 2.247 178.847 176.519 0.135 0.000 1.230 144 W CA 0.179 57.588 57.345 0.107 0.000 1.287 144 W CB -0.832 28.693 29.460 0.107 0.000 1.108 144 W HN -0.131 nan 8.180 nan 0.000 0.567 145 L N -0.170 121.249 121.223 0.327 0.000 2.017 145 L HA -0.245 4.063 4.340 -0.053 0.000 0.208 145 L C 2.280 179.266 176.870 0.193 0.000 1.073 145 L CA 1.236 56.237 54.840 0.268 0.000 0.745 145 L CB -0.880 41.287 42.059 0.180 0.000 0.894 145 L HN 0.040 nan 8.230 nan 0.000 0.432 146 L N -0.952 120.375 121.223 0.173 0.000 1.970 146 L HA -0.264 4.044 4.340 -0.053 0.000 0.212 146 L C 2.874 179.830 176.870 0.144 0.000 1.071 146 L CA 1.188 56.165 54.840 0.229 0.000 0.751 146 L CB -0.772 41.397 42.059 0.184 0.000 0.889 146 L HN 0.290 nan 8.230 nan 0.000 0.432 147 R N 0.115 120.637 120.500 0.037 0.000 2.096 147 R HA -0.171 4.137 4.340 -0.053 0.000 0.240 147 R C 2.168 178.430 176.300 -0.063 0.000 1.139 147 R CA 2.418 58.490 56.100 -0.046 0.000 0.952 147 R CB -0.876 29.315 30.300 -0.182 0.000 0.854 147 R HN 0.348 nan 8.270 nan 0.000 0.436 148 T N 1.748 116.332 114.554 0.050 0.000 2.737 148 T HA -0.072 4.246 4.350 -0.053 0.000 0.265 148 T C 1.992 176.669 174.700 -0.038 0.000 1.038 148 T CA 1.310 63.424 62.100 0.024 0.000 1.144 148 T CB -0.156 68.883 68.868 0.285 0.000 0.866 148 T HN 0.178 nan 8.240 nan 0.000 0.434 149 L N 0.659 121.857 121.223 -0.042 0.000 2.046 149 L HA -0.128 4.180 4.340 -0.053 0.000 0.208 149 L C 2.782 179.363 176.870 -0.481 0.000 1.077 149 L CA 1.512 56.188 54.840 -0.272 0.000 0.747 149 L CB -0.470 41.243 42.059 -0.578 0.000 0.896 149 L HN 0.365 nan 8.230 nan 0.000 0.432 150 E N -0.402 119.544 120.200 -0.425 0.000 2.058 150 E HA -0.230 4.088 4.350 -0.053 0.000 0.194 150 E C 1.993 178.519 176.600 -0.123 0.000 0.997 150 E CA 1.976 58.273 56.400 -0.173 0.000 0.801 150 E CB 0.070 29.824 29.700 0.091 0.000 0.746 150 E HN 0.388 nan 8.360 nan 0.000 0.450 151 T N 1.419 115.868 114.554 -0.176 0.000 2.684 151 T HA -0.153 4.165 4.350 -0.053 0.000 0.267 151 T C 1.899 176.541 174.700 -0.097 0.000 1.036 151 T CA 1.261 63.253 62.100 -0.180 0.000 1.148 151 T CB -0.249 68.335 68.868 -0.474 0.000 0.863 151 T HN 0.152 nan 8.240 nan 0.000 0.436 152 L N 0.517 121.656 121.223 -0.140 0.000 2.042 152 L HA -0.071 4.237 4.340 -0.053 0.000 0.210 152 L C 2.359 179.102 176.870 -0.213 0.000 1.076 152 L CA 1.182 55.897 54.840 -0.210 0.000 0.749 152 L CB -0.606 41.345 42.059 -0.179 0.000 0.893 152 L HN 0.273 nan 8.230 nan 0.000 0.432 153 L N -0.647 120.530 121.223 -0.077 0.000 2.549 153 L HA -0.151 4.157 4.340 -0.053 0.000 0.230 153 L C 2.317 179.227 176.870 0.068 0.000 1.162 153 L CA 0.743 55.613 54.840 0.050 0.000 0.834 153 L CB -0.390 41.687 42.059 0.030 0.000 0.947 153 L HN 0.233 nan 8.230 nan 0.000 0.452 154 R N -0.675 119.836 120.500 0.019 0.000 2.300 154 R HA 0.184 4.492 4.340 -0.053 0.000 0.199 154 R C 0.441 176.757 176.300 0.027 0.000 0.920 154 R CA -0.142 55.980 56.100 0.037 0.000 1.046 154 R CB 0.173 30.491 30.300 0.030 0.000 0.984 154 R HN 0.243 nan 8.270 nan 0.000 0.493 155 L N 1.910 123.124 121.223 -0.015 0.000 2.464 155 L HA 0.051 4.359 4.340 -0.053 0.000 0.264 155 L C 0.812 177.746 176.870 0.107 0.000 1.199 155 L CA -0.200 54.622 54.840 -0.030 0.000 0.818 155 L CB 0.336 42.268 42.059 -0.212 0.000 1.102 155 L HN 0.190 nan 8.230 nan 0.000 0.473 156 E N 3.157 123.411 120.200 0.090 0.000 2.344 156 E HA 0.152 4.470 4.350 -0.053 0.000 0.270 156 E C -0.837 175.900 176.600 0.227 0.000 1.021 156 E CA -0.583 55.891 56.400 0.122 0.000 0.887 156 E CB 0.730 30.466 29.700 0.060 0.000 0.997 156 E HN 0.436 nan 8.360 nan 0.000 0.429 157 R N 4.088 124.711 120.500 0.204 0.000 2.457 157 R HA 0.384 4.692 4.340 -0.053 0.000 0.284 157 R C -1.767 174.593 176.300 0.101 0.000 1.024 157 R CA -1.620 54.591 56.100 0.185 0.000 1.025 157 R CB 0.429 30.800 30.300 0.119 0.000 1.063 157 R HN 0.625 nan 8.270 nan 0.000 0.493 158 P HA 0.306 nan 4.420 nan 0.000 0.282 158 P C -1.177 176.288 177.300 0.275 0.000 1.259 158 P CA -0.395 62.730 63.100 0.043 0.000 0.826 158 P CB 0.707 32.350 31.700 -0.095 0.000 1.064 159 F N -0.237 119.887 119.950 0.290 0.000 2.603 159 F HA 0.690 5.185 4.527 -0.052 0.000 0.317 159 F C -1.574 174.297 175.800 0.118 0.000 1.066 159 F CA -1.667 56.445 58.000 0.188 0.000 0.941 159 F CB 1.215 40.279 39.000 0.106 0.000 1.291 159 F HN 0.112 nan 8.300 nan 0.000 0.472 160 L N 3.317 124.610 121.223 0.116 0.000 2.427 160 L HA 0.760 5.068 4.340 -0.053 0.000 0.264 160 L C -1.774 175.123 176.870 0.045 0.000 0.989 160 L CA -0.592 54.184 54.840 -0.106 0.000 0.865 160 L CB 1.335 42.975 42.059 -0.698 0.000 1.209 160 L HN 0.630 nan 8.230 nan 0.000 0.430 161 V N 3.924 123.944 119.914 0.176 0.000 2.604 161 V HA 0.538 4.626 4.120 -0.053 0.000 0.305 161 V C -0.453 175.633 176.094 -0.014 0.000 1.043 161 V CA -0.757 61.598 62.300 0.092 0.000 0.888 161 V CB 2.134 34.034 31.823 0.129 0.000 0.995 161 V HN 0.741 nan 8.190 nan 0.000 0.429 162 N N 3.007 121.673 118.700 -0.057 0.000 2.437 162 N HA 0.520 5.228 4.740 -0.053 0.000 0.259 162 N C -1.072 174.331 175.510 -0.178 0.000 0.983 162 N CA -0.117 52.870 53.050 -0.105 0.000 0.937 162 N CB 1.491 39.936 38.487 -0.070 0.000 1.122 162 N HN 0.415 nan 8.380 nan 0.000 0.499 163 V N 3.561 123.298 119.914 -0.295 0.000 2.459 163 V HA 0.476 4.564 4.120 -0.053 0.000 0.295 163 V C -0.410 175.558 176.094 -0.210 0.000 1.029 163 V CA -0.860 61.226 62.300 -0.357 0.000 0.874 163 V CB 1.421 32.797 31.823 -0.744 0.000 0.985 163 V HN 0.668 nan 8.190 nan 0.000 0.438 164 N N 3.654 122.264 118.700 -0.151 0.000 2.346 164 N HA 0.757 5.465 4.740 -0.053 0.000 0.289 164 N C -1.471 173.997 175.510 -0.069 0.000 1.027 164 N CA -0.474 52.530 53.050 -0.075 0.000 0.864 164 N CB 1.975 40.420 38.487 -0.069 0.000 1.370 164 N HN 0.498 nan 8.380 nan 0.000 0.481 165 L N 3.182 124.397 121.223 -0.014 0.000 2.346 165 L HA 0.644 4.953 4.340 -0.053 0.000 0.276 165 L C -2.137 174.692 176.870 -0.068 0.000 1.006 165 L CA -1.766 53.056 54.840 -0.029 0.000 0.817 165 L CB 1.505 43.605 42.059 0.069 0.000 1.272 165 L HN 0.391 nan 8.230 nan 0.000 0.421 166 P HA 0.161 nan 4.420 nan 0.000 0.274 166 P C 0.865 178.083 177.300 -0.137 0.000 1.237 166 P CA -0.433 62.576 63.100 -0.151 0.000 0.793 166 P CB 1.137 32.707 31.700 -0.217 0.000 0.977 167 L N 0.431 121.578 121.223 -0.126 0.000 2.043 167 L HA -0.156 4.152 4.340 -0.053 0.000 0.212 167 L C 1.447 178.252 176.870 -0.109 0.000 1.075 167 L CA 1.625 56.393 54.840 -0.120 0.000 0.752 167 L CB -0.524 41.469 42.059 -0.110 0.000 0.891 167 L HN 0.471 nan 8.230 nan 0.000 0.432 168 R N -0.699 119.726 120.500 -0.126 0.000 2.607 168 R HA 0.418 4.726 4.340 -0.053 0.000 0.278 168 R C -2.937 173.246 176.300 -0.195 0.000 1.637 168 R CA -1.698 54.340 56.100 -0.104 0.000 1.325 168 R CB -0.027 30.232 30.300 -0.067 0.000 1.211 168 R HN -0.086 nan 8.270 nan 0.000 0.565 169 P HA 0.071 nan 4.420 nan 0.000 0.269 169 P C -0.026 176.900 177.300 -0.622 0.000 1.215 169 P CA -0.267 62.427 63.100 -0.678 0.000 0.780 169 P CB 0.752 31.731 31.700 -1.203 0.000 0.898 170 K N 0.421 120.448 120.400 -0.620 0.000 2.517 170 K HA 0.516 4.804 4.320 -0.053 0.000 0.210 170 K C 0.440 176.963 176.600 -0.129 0.000 1.166 170 K CA -0.380 55.753 56.287 -0.256 0.000 1.030 170 K CB 0.542 32.882 32.500 -0.266 0.000 0.974 170 K HN 0.536 nan 8.250 nan 0.000 0.585 171 G N 0.641 109.173 108.800 -0.447 0.000 2.341 171 G HA2 0.377 4.305 3.960 -0.053 0.000 0.299 171 G HA3 0.377 4.305 3.960 -0.053 0.000 0.299 171 G C -2.318 172.654 174.900 0.119 0.000 1.274 171 G CA -0.868 44.325 45.100 0.156 0.000 0.853 171 G HN 0.111 nan 8.290 nan 0.000 0.493 172 F N -0.200 119.817 119.950 0.112 0.000 2.581 172 F HA 0.842 5.338 4.527 -0.052 0.000 0.311 172 F C -1.571 174.100 175.800 -0.215 0.000 1.113 172 F CA -0.863 57.105 58.000 -0.053 0.000 0.935 172 F CB 1.780 40.788 39.000 0.013 0.000 1.232 172 F HN 0.471 nan 8.300 nan 0.000 0.445 173 L N 4.418 125.034 121.223 -1.013 0.000 2.445 173 L HA 0.408 4.716 4.340 -0.053 0.000 0.262 173 L C -1.518 174.796 176.870 -0.925 0.000 0.974 173 L CA -0.574 53.823 54.840 -0.739 0.000 0.822 173 L CB 2.232 44.014 42.059 -0.461 0.000 1.339 173 L HN 0.657 nan 8.230 nan 0.000 0.409 174 W N 1.327 122.441 121.300 -0.310 0.000 2.315 174 W HA 0.572 5.201 4.660 -0.051 0.000 0.316 174 W C 0.384 176.796 176.519 -0.178 0.000 1.211 174 W CA -0.010 57.211 57.345 -0.207 0.000 1.201 174 W CB 1.716 31.143 29.460 -0.054 0.000 1.184 174 W HN 0.434 nan 8.180 nan 0.000 0.544 175 T N 0.084 114.670 114.554 0.052 0.000 2.883 175 T HA 0.710 5.028 4.350 -0.053 0.000 0.296 175 T C -0.575 174.143 174.700 0.029 0.000 1.117 175 T CA -1.429 60.677 62.100 0.009 0.000 1.006 175 T CB 1.891 70.736 68.868 -0.038 0.000 1.191 175 T HN 0.574 nan 8.240 nan 0.000 0.508 176 R N 0.703 121.211 120.500 0.014 0.000 2.758 176 R HA 0.559 4.867 4.340 -0.053 0.000 0.265 176 R C -0.204 176.106 176.300 0.017 0.000 1.016 176 R CA -1.029 55.078 56.100 0.013 0.000 1.040 176 R CB 1.110 31.411 30.300 0.002 0.000 1.152 176 R HN 0.806 nan 8.270 nan 0.000 0.503 177 Q N 1.732 121.546 119.800 0.022 0.000 2.313 177 Q HA 0.039 4.347 4.340 -0.053 0.000 0.266 177 Q C -0.637 175.396 176.000 0.054 0.000 0.989 177 Q CA -0.064 55.761 55.803 0.037 0.000 0.890 177 Q CB 1.067 29.831 28.738 0.044 0.000 1.200 177 Q HN 0.651 nan 8.270 nan 0.000 0.396 178 S N 3.121 118.863 115.700 0.070 0.000 2.533 178 S HA 0.216 4.654 4.470 -0.053 0.000 0.282 178 S C -0.628 174.040 174.600 0.113 0.000 1.304 178 S CA -0.550 57.703 58.200 0.087 0.000 1.063 178 S CB 0.315 63.580 63.200 0.108 0.000 0.881 178 S HN 0.472 nan 8.310 nan 0.000 0.493 179 V N 7.422 127.394 119.914 0.097 0.000 2.409 179 V HA 0.547 4.635 4.120 -0.053 0.000 0.290 179 V C 0.096 176.248 176.094 0.098 0.000 1.017 179 V CA -0.643 61.724 62.300 0.113 0.000 0.841 179 V CB 1.166 33.040 31.823 0.085 0.000 1.003 179 V HN 0.893 nan 8.190 nan 0.000 0.426 180 R N 2.409 122.995 120.500 0.142 0.000 2.867 180 R HA 0.884 5.192 4.340 -0.053 0.000 0.268 180 R C -0.528 175.849 176.300 0.129 0.000 1.014 180 R CA -0.733 55.409 56.100 0.070 0.000 0.946 180 R CB 2.395 32.660 30.300 -0.059 0.000 1.208 180 R HN 0.718 nan 8.270 nan 0.000 0.477 181 A N 1.129 123.968 122.820 0.032 0.000 2.293 181 A HA 0.648 4.936 4.320 -0.053 0.000 0.302 181 A C -1.292 176.311 177.584 0.032 0.000 1.119 181 A CA -0.169 51.920 52.037 0.086 0.000 0.823 181 A CB 0.497 19.514 19.000 0.028 0.000 1.097 181 A HN 0.630 nan 8.150 nan 0.000 0.491 182 Y N -0.880 119.406 120.300 -0.023 0.000 2.605 182 Y HA 0.524 5.043 4.550 -0.051 0.000 0.343 182 Y C 0.069 175.969 175.900 -0.001 0.000 1.036 182 Y CA -0.553 57.538 58.100 -0.014 0.000 1.065 182 Y CB 2.119 40.562 38.460 -0.029 0.000 1.288 182 Y HN 0.750 nan 8.280 nan 0.000 0.481 183 E N 0.290 120.596 120.200 0.176 0.000 2.165 183 E HA 0.387 4.706 4.350 -0.053 0.000 0.266 183 E C -0.370 176.323 176.600 0.155 0.000 0.889 183 E CA -0.666 55.800 56.400 0.110 0.000 0.756 183 E CB 1.128 30.865 29.700 0.062 0.000 1.131 183 E HN 0.868 nan 8.360 nan 0.000 0.411 184 G N 3.988 112.852 108.800 0.106 0.000 3.102 184 G HA2 0.131 4.060 3.960 -0.053 0.000 0.264 184 G HA3 0.131 4.060 3.960 -0.053 0.000 0.264 184 G C 0.171 175.132 174.900 0.101 0.000 0.788 184 G CA -0.390 44.774 45.100 0.106 0.000 2.029 184 G HN 0.391 nan 8.290 nan 0.000 0.608 185 V N 1.430 121.451 119.914 0.179 0.000 2.475 185 V HA 0.002 4.090 4.120 -0.053 0.000 0.292 185 V C 0.384 176.609 176.094 0.219 0.000 1.003 185 V CA 0.151 62.546 62.300 0.159 0.000 1.120 185 V CB 0.744 32.653 31.823 0.144 0.000 0.937 185 V HN 0.241 nan 8.190 nan 0.000 0.476 186 V N 7.448 127.453 119.914 0.151 0.000 2.407 186 V HA 0.481 4.569 4.120 -0.053 0.000 0.291 186 V C -0.112 176.114 176.094 0.220 0.000 1.018 186 V CA -0.346 62.068 62.300 0.191 0.000 0.842 186 V CB 1.690 33.536 31.823 0.037 0.000 0.996 186 V HN 0.681 nan 8.190 nan 0.000 0.426 187 I N 7.146 127.908 120.570 0.320 0.000 2.382 187 I HA 0.381 4.519 4.170 -0.053 0.000 0.285 187 I C -2.371 173.930 176.117 0.307 0.000 1.007 187 I CA -2.063 59.409 61.300 0.287 0.000 1.142 187 I CB 2.445 40.606 38.000 0.268 0.000 1.289 187 I HN 0.405 nan 8.210 nan 0.000 0.453 188 P HA 0.124 nan 4.420 nan 0.000 0.266 188 P C -0.145 177.034 177.300 -0.202 0.000 1.193 188 P CA 0.001 63.075 63.100 -0.043 0.000 0.770 188 P CB 0.643 32.328 31.700 -0.026 0.000 0.836 189 G N 0.529 108.916 108.800 -0.689 0.000 2.698 189 G HA2 0.499 4.427 3.960 -0.053 0.000 0.293 189 G HA3 0.499 4.427 3.960 -0.053 0.000 0.293 189 G C -1.946 172.203 174.900 -1.253 0.000 1.437 189 G CA -0.420 44.120 45.100 -0.934 0.000 0.852 189 G HN 0.475 nan 8.290 nan 0.000 0.499 190 E N 0.768 120.613 120.200 -0.592 0.000 2.191 190 E HA 0.390 4.708 4.350 -0.053 0.000 0.263 190 E C -0.782 175.879 176.600 0.102 0.000 0.881 190 E CA -0.761 55.487 56.400 -0.254 0.000 0.757 190 E CB 1.404 31.025 29.700 -0.132 0.000 1.147 190 E HN 0.555 nan 8.360 nan 0.000 0.414 191 D N 4.724 125.298 120.400 0.290 0.000 2.358 191 D HA 0.098 4.706 4.640 -0.053 0.000 0.244 191 D C -1.291 175.076 176.300 0.110 0.000 1.163 191 D CA -1.605 52.557 54.000 0.270 0.000 0.945 191 D CB 0.650 41.550 40.800 0.166 0.000 1.152 191 D HN 0.220 nan 8.370 nan 0.000 0.451 192 P HA -0.274 nan 4.420 nan 0.000 0.218 192 P C 1.639 178.957 177.300 0.030 0.000 1.154 192 P CA 1.637 64.766 63.100 0.047 0.000 0.872 192 P CB 0.058 31.779 31.700 0.035 0.000 0.790 193 M N -1.990 117.624 119.600 0.024 0.000 2.086 193 M HA -0.038 4.410 4.480 -0.053 0.000 0.261 193 M C 1.841 178.147 176.300 0.011 0.000 1.067 193 M CA 2.393 57.701 55.300 0.013 0.000 1.116 193 M CB -0.617 31.988 32.600 0.007 0.000 1.348 193 M HN 0.224 nan 8.290 nan 0.000 0.407 194 G N -0.587 108.223 108.800 0.016 0.000 2.672 194 G HA2 -0.090 3.838 3.960 -0.053 0.000 0.197 194 G HA3 -0.090 3.838 3.960 -0.053 0.000 0.197 194 G C -0.007 174.885 174.900 -0.013 0.000 0.995 194 G CA -0.675 44.425 45.100 0.000 0.000 0.754 194 G HN 0.263 nan 8.290 nan 0.000 0.505 195 R N 2.085 122.588 120.500 0.005 0.000 2.489 195 R HA 0.348 4.656 4.340 -0.053 0.000 0.287 195 R C -2.193 174.099 176.300 -0.013 0.000 1.053 195 R CA -0.720 55.379 56.100 -0.002 0.000 1.036 195 R CB 0.676 30.986 30.300 0.018 0.000 0.966 195 R HN 0.226 nan 8.270 nan 0.000 0.432 196 P HA 0.247 nan 4.420 nan 0.000 0.279 196 P C -1.118 176.022 177.300 -0.267 0.000 1.252 196 P CA -0.210 62.703 63.100 -0.311 0.000 0.811 196 P CB 0.857 32.364 31.700 -0.321 0.000 1.035 197 F N -1.243 118.458 119.950 -0.415 0.000 2.779 197 F HA 0.614 5.109 4.527 -0.054 0.000 0.316 197 F C -1.935 173.515 175.800 -0.583 0.000 1.164 197 F CA -1.466 56.273 58.000 -0.435 0.000 0.924 197 F CB 0.574 39.369 39.000 -0.342 0.000 1.348 197 F HN 0.093 nan 8.300 nan 0.000 0.467 198 Y N 0.244 120.656 120.300 0.187 0.000 2.377 198 Y HA 0.397 4.915 4.550 -0.054 0.000 0.339 198 Y C -1.149 174.963 175.900 0.352 0.000 1.011 198 Y CA -0.990 57.204 58.100 0.157 0.000 1.093 198 Y CB 1.713 40.241 38.460 0.113 0.000 1.201 198 Y HN 0.665 nan 8.280 nan 0.000 0.455 199 W N 5.436 127.014 121.300 0.464 0.000 2.367 199 W HA 0.297 4.928 4.660 -0.048 0.000 0.329 199 W C -0.456 176.277 176.519 0.357 0.000 1.066 199 W CA -0.572 57.003 57.345 0.384 0.000 1.435 199 W CB 0.392 30.036 29.460 0.307 0.000 1.296 199 W HN 0.455 nan 8.180 nan 0.000 0.401 200 F N 4.612 124.809 119.950 0.413 0.000 2.421 200 F HA 0.557 5.052 4.527 -0.052 0.000 0.358 200 F C 0.099 176.025 175.800 0.210 0.000 1.115 200 F CA -0.675 57.469 58.000 0.240 0.000 1.160 200 F CB 0.533 39.626 39.000 0.156 0.000 1.123 200 F HN 0.305 nan 8.300 nan 0.000 0.508 201 A N 8.643 131.742 122.820 0.464 0.000 2.855 201 A HA 0.404 4.692 4.320 -0.053 0.000 0.313 201 A C -2.917 174.784 177.584 0.195 0.000 1.173 201 A CA -1.365 50.749 52.037 0.128 0.000 0.753 201 A CB 0.304 19.351 19.000 0.079 0.000 1.200 201 A HN 0.519 nan 8.150 nan 0.000 0.442 202 P HA 0.339 nan 4.420 nan 0.000 0.276 202 P C -0.644 176.828 177.300 0.287 0.000 1.243 202 P CA 0.023 63.305 63.100 0.303 0.000 0.768 202 P CB 0.811 32.671 31.700 0.268 0.000 0.856 203 R N 4.141 124.794 120.500 0.256 0.000 2.637 203 R HA 0.667 4.976 4.340 -0.053 0.000 0.291 203 R C -2.680 173.561 176.300 -0.099 0.000 0.963 203 R CA -2.558 53.608 56.100 0.110 0.000 0.901 203 R CB 1.232 31.555 30.300 0.038 0.000 1.160 203 R HN 0.231 nan 8.270 nan 0.000 0.457 204 P HA 0.043 nan 4.420 nan 0.000 0.271 204 P C 0.353 177.453 177.300 -0.334 0.000 1.216 204 P CA -0.306 62.330 63.100 -0.774 0.000 0.776 204 P CB 0.939 32.231 31.700 -0.679 0.000 0.881 205 L N 1.361 122.417 121.223 -0.278 0.000 2.610 205 L HA -0.014 4.294 4.340 -0.053 0.000 0.232 205 L C 0.761 177.569 176.870 -0.103 0.000 1.149 205 L CA 0.942 55.702 54.840 -0.133 0.000 0.872 205 L CB -0.859 41.149 42.059 -0.085 0.000 0.992 205 L HN 0.532 nan 8.230 nan 0.000 0.447 206 K N -2.428 117.898 120.400 -0.124 0.000 2.598 206 K HA 0.315 4.603 4.320 -0.053 0.000 0.271 206 K C -0.976 175.591 176.600 -0.054 0.000 0.947 206 K CA -0.729 55.517 56.287 -0.069 0.000 0.854 206 K CB 0.854 33.326 32.500 -0.047 0.000 1.401 206 K HN -0.313 nan 8.250 nan 0.000 0.415 207 E N 1.216 121.409 120.200 -0.012 0.000 2.415 207 E HA 0.245 4.564 4.350 -0.053 0.000 0.262 207 E C 0.086 176.722 176.600 0.061 0.000 1.038 207 E CA 0.282 56.699 56.400 0.028 0.000 0.921 207 E CB 0.586 30.321 29.700 0.059 0.000 0.950 207 E HN 0.753 nan 8.360 nan 0.000 0.438 208 A N 3.345 126.230 122.820 0.108 0.000 2.531 208 A HA -0.006 4.282 4.320 -0.053 0.000 0.236 208 A C 0.357 178.051 177.584 0.184 0.000 1.062 208 A CA 0.106 52.232 52.037 0.148 0.000 0.760 208 A CB 0.027 19.145 19.000 0.197 0.000 0.995 208 A HN 0.541 nan 8.150 nan 0.000 0.501 209 E N 0.665 120.895 120.200 0.051 0.000 2.349 209 E HA 0.195 4.513 4.350 -0.053 0.000 0.265 209 E C 0.032 176.385 176.600 -0.411 0.000 1.064 209 E CA -0.401 55.928 56.400 -0.118 0.000 0.886 209 E CB 0.762 30.395 29.700 -0.112 0.000 1.036 209 E HN 0.764 nan 8.360 nan 0.000 0.413 210 E N 0.095 119.778 120.200 -0.862 0.000 2.415 210 E HA 0.067 4.385 4.350 -0.053 0.000 0.262 210 E C 0.627 176.800 176.600 -0.711 0.000 1.038 210 E CA 0.900 56.337 56.400 -1.606 0.000 0.921 210 E CB 0.292 29.154 29.700 -1.397 0.000 0.950 210 E HN 0.692 nan 8.360 nan 0.000 0.438 211 G N 2.783 111.277 108.800 -0.510 0.000 2.234 211 G HA2 -0.294 3.634 3.960 -0.053 0.000 0.235 211 G HA3 -0.294 3.634 3.960 -0.053 0.000 0.235 211 G C 0.352 175.218 174.900 -0.056 0.000 0.997 211 G CA 0.398 45.378 45.100 -0.200 0.000 0.623 211 G HN 0.820 nan 8.290 nan 0.000 0.514 212 T N -0.424 114.132 114.554 0.003 0.000 2.913 212 T HA 0.501 4.819 4.350 -0.053 0.000 0.287 212 T C 1.456 176.228 174.700 0.120 0.000 1.008 212 T CA 0.598 62.738 62.100 0.067 0.000 1.067 212 T CB 1.611 70.531 68.868 0.085 0.000 0.996 212 T HN 0.281 nan 8.240 nan 0.000 0.513 213 D N 1.728 122.166 120.400 0.062 0.000 2.123 213 D HA -0.226 4.382 4.640 -0.053 0.000 0.196 213 D C 1.920 178.256 176.300 0.060 0.000 0.992 213 D CA 1.159 55.177 54.000 0.030 0.000 0.833 213 D CB -0.413 40.383 40.800 -0.007 0.000 0.954 213 D HN 0.671 nan 8.370 nan 0.000 0.455 214 R N -0.823 119.729 120.500 0.086 0.000 2.091 214 R HA -0.143 4.165 4.340 -0.053 0.000 0.238 214 R C 2.266 178.627 176.300 0.101 0.000 1.136 214 R CA 1.522 57.670 56.100 0.080 0.000 0.959 214 R CB -0.566 29.792 30.300 0.097 0.000 0.856 214 R HN 0.324 nan 8.270 nan 0.000 0.437 215 W N 0.619 121.914 121.300 -0.008 0.000 2.335 215 W HA -0.193 4.451 4.660 -0.027 0.000 0.311 215 W C 2.137 178.670 176.519 0.023 0.000 1.213 215 W CA 2.279 59.626 57.345 0.003 0.000 1.274 215 W CB -0.444 29.017 29.460 0.002 0.000 1.148 215 W HN 0.206 nan 8.180 nan 0.000 0.498 216 A N -0.050 122.934 122.820 0.273 0.000 1.902 216 A HA -0.207 4.081 4.320 -0.053 0.000 0.217 216 A C 2.065 179.657 177.584 0.012 0.000 1.181 216 A CA 2.921 55.073 52.037 0.192 0.000 0.623 216 A CB -1.592 17.492 19.000 0.140 0.000 0.818 216 A HN 0.530 nan 8.150 nan 0.000 0.443 217 V N -2.470 117.412 119.914 -0.054 0.000 2.427 217 V HA -0.011 4.077 4.120 -0.053 0.000 0.248 217 V C 2.520 178.502 176.094 -0.185 0.000 1.051 217 V CA 1.722 63.952 62.300 -0.118 0.000 1.048 217 V CB -1.494 30.273 31.823 -0.093 0.000 0.666 217 V HN 0.506 nan 8.190 nan 0.000 0.456 218 A N -0.088 122.609 122.820 -0.205 0.000 1.940 218 A HA -0.181 4.107 4.320 -0.053 0.000 0.219 218 A C 2.119 179.487 177.584 -0.360 0.000 1.176 218 A CA 1.831 53.712 52.037 -0.260 0.000 0.631 218 A CB -0.570 18.266 19.000 -0.273 0.000 0.814 218 A HN 0.605 nan 8.150 nan 0.000 0.446 219 Q N -1.269 118.252 119.800 -0.465 0.000 2.444 219 Q HA 0.176 4.484 4.340 -0.053 0.000 0.206 219 Q C 1.164 176.764 176.000 -0.667 0.000 0.948 219 Q CA 0.738 56.208 55.803 -0.555 0.000 0.946 219 Q CB -0.176 28.213 28.738 -0.582 0.000 1.027 219 Q HN 1.017 nan 8.270 nan 0.000 0.513 220 G N 0.502 109.001 108.800 -0.503 0.000 2.143 220 G HA2 -0.255 3.673 3.960 -0.053 0.000 0.249 220 G HA3 -0.255 3.673 3.960 -0.053 0.000 0.249 220 G C -0.291 174.251 174.900 -0.597 0.000 0.981 220 G CA -0.203 44.578 45.100 -0.530 0.000 0.665 220 G HN 0.242 nan 8.290 nan 0.000 0.528 221 F N -0.050 119.730 119.950 -0.284 0.000 2.422 221 F HA 0.639 5.139 4.527 -0.045 0.000 0.333 221 F C 0.989 176.590 175.800 -0.332 0.000 1.095 221 F CA -1.141 56.676 58.000 -0.305 0.000 1.038 221 F CB 1.636 40.508 39.000 -0.213 0.000 1.156 221 F HN -0.026 nan 8.300 nan 0.000 0.483 222 V N 1.867 121.676 119.914 -0.175 0.000 2.843 222 V HA 0.199 4.287 4.120 -0.053 0.000 0.305 222 V C 0.143 176.024 176.094 -0.355 0.000 1.065 222 V CA 0.045 62.219 62.300 -0.210 0.000 1.116 222 V CB 1.395 33.191 31.823 -0.047 0.000 0.968 222 V HN 0.776 nan 8.190 nan 0.000 0.487 223 S N 3.370 118.872 115.700 -0.329 0.000 2.502 223 S HA 0.802 5.240 4.470 -0.053 0.000 0.304 223 S C -0.543 173.805 174.600 -0.419 0.000 1.097 223 S CA -0.131 57.839 58.200 -0.384 0.000 1.045 223 S CB 1.337 64.422 63.200 -0.192 0.000 1.019 223 S HN 1.168 nan 8.310 nan 0.000 0.481 224 A N 3.883 126.382 122.820 -0.535 0.000 2.357 224 A HA 0.701 4.989 4.320 -0.053 0.000 0.295 224 A C -0.433 177.096 177.584 -0.091 0.000 1.121 224 A CA -0.607 51.216 52.037 -0.355 0.000 0.742 224 A CB 1.308 19.975 19.000 -0.555 0.000 1.181 224 A HN 0.679 nan 8.150 nan 0.000 0.454 225 T N 5.669 120.210 114.554 -0.022 0.000 2.786 225 T HA 0.586 4.904 4.350 -0.053 0.000 0.283 225 T C -2.849 171.888 174.700 0.061 0.000 0.992 225 T CA -1.114 61.010 62.100 0.040 0.000 0.954 225 T CB 1.553 70.416 68.868 -0.008 0.000 0.934 225 T HN 0.527 nan 8.240 nan 0.000 0.440 226 P HA 0.305 nan 4.420 nan 0.000 0.282 226 P C -0.659 176.629 177.300 -0.020 0.000 1.262 226 P CA -0.399 62.726 63.100 0.041 0.000 0.773 226 P CB 0.870 32.581 31.700 0.018 0.000 0.879 227 L N 3.778 124.963 121.223 -0.064 0.000 2.375 227 L HA 0.578 4.886 4.340 -0.053 0.000 0.268 227 L C 1.321 178.104 176.870 -0.147 0.000 1.058 227 L CA -0.968 53.809 54.840 -0.106 0.000 0.803 227 L CB 1.060 43.040 42.059 -0.131 0.000 1.212 227 L HN 0.407 nan 8.230 nan 0.000 0.451 228 R N 1.421 121.841 120.500 -0.133 0.000 2.832 228 R HA 0.521 4.829 4.340 -0.053 0.000 0.271 228 R C -0.366 175.846 176.300 -0.147 0.000 0.996 228 R CA -0.787 55.239 56.100 -0.123 0.000 0.977 228 R CB 1.372 31.625 30.300 -0.079 0.000 1.168 228 R HN 0.618 nan 8.270 nan 0.000 0.482 229 L N -0.143 121.013 121.223 -0.112 0.000 2.556 229 L HA 0.205 4.513 4.340 -0.053 0.000 0.226 229 L C 0.051 176.858 176.870 -0.104 0.000 1.089 229 L CA 0.124 54.901 54.840 -0.105 0.000 0.864 229 L CB 0.142 42.185 42.059 -0.027 0.000 1.067 229 L HN 0.673 nan 8.230 nan 0.000 0.477 230 D N 0.306 120.658 120.400 -0.080 0.000 2.313 230 D HA 0.197 4.805 4.640 -0.053 0.000 0.239 230 D C 0.758 177.008 176.300 -0.084 0.000 1.142 230 D CA -0.033 53.926 54.000 -0.068 0.000 0.847 230 D CB 1.163 41.943 40.800 -0.033 0.000 1.082 230 D HN 0.001 nan 8.370 nan 0.000 0.480 231 L N 2.451 123.611 121.223 -0.105 0.000 2.591 231 L HA 0.102 4.410 4.340 -0.053 0.000 0.228 231 L C 0.765 177.637 176.870 0.003 0.000 1.133 231 L CA 0.161 54.944 54.840 -0.095 0.000 0.880 231 L CB -0.360 41.593 42.059 -0.177 0.000 1.033 231 L HN 0.317 nan 8.230 nan 0.000 0.450 232 T N 0.240 114.793 114.554 -0.001 0.000 2.928 232 T HA -0.065 4.253 4.350 -0.053 0.000 0.305 232 T C 0.341 175.058 174.700 0.027 0.000 1.035 232 T CA 0.012 62.124 62.100 0.019 0.000 1.145 232 T CB 0.835 69.708 68.868 0.009 0.000 0.963 232 T HN 0.014 nan 8.240 nan 0.000 0.545 233 D N 2.526 122.948 120.400 0.037 0.000 2.631 233 D HA 0.072 4.680 4.640 -0.053 0.000 0.227 233 D C 1.408 177.722 176.300 0.023 0.000 1.146 233 D CA -0.586 53.435 54.000 0.035 0.000 1.009 233 D CB 0.081 40.907 40.800 0.043 0.000 1.057 233 D HN 0.664 nan 8.370 nan 0.000 0.509 234 E N 0.081 120.291 120.200 0.017 0.000 2.236 234 E HA -0.336 3.982 4.350 -0.053 0.000 0.205 234 E C 1.551 178.157 176.600 0.011 0.000 1.028 234 E CA 1.737 58.144 56.400 0.012 0.000 0.827 234 E CB -0.539 29.166 29.700 0.008 0.000 0.735 234 E HN 0.494 nan 8.360 nan 0.000 0.470 235 T N -0.731 113.830 114.554 0.012 0.000 2.942 235 T HA -0.046 4.272 4.350 -0.053 0.000 0.265 235 T C 1.734 176.440 174.700 0.011 0.000 1.062 235 T CA 0.469 62.575 62.100 0.010 0.000 1.139 235 T CB -0.054 68.820 68.868 0.010 0.000 0.883 235 T HN 0.090 nan 8.240 nan 0.000 0.468 236 R N 0.448 120.957 120.500 0.014 0.000 2.480 236 R HA 0.459 4.767 4.340 -0.053 0.000 0.277 236 R C 1.528 177.836 176.300 0.014 0.000 1.008 236 R CA -0.094 56.014 56.100 0.014 0.000 1.090 236 R CB 0.011 30.321 30.300 0.017 0.000 1.234 236 R HN 0.448 nan 8.270 nan 0.000 0.549 237 L N -0.306 120.925 121.223 0.013 0.000 2.519 237 L HA 0.126 4.434 4.340 -0.053 0.000 0.194 237 L C 0.698 177.573 176.870 0.009 0.000 1.072 237 L CA 0.149 54.996 54.840 0.012 0.000 0.845 237 L CB 0.347 42.413 42.059 0.013 0.000 1.138 237 L HN 0.063 nan 8.230 nan 0.000 0.487 238 Q N 0.000 119.805 119.800 0.008 0.000 2.315 238 Q HA 0.000 4.308 4.340 -0.053 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481