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 3gj1_1_C DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGXXX VLLPDNHYLS DATA SEQUENCE HQSALSKDPN EKRDHMVLLE FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.582 176.600 -0.031 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 1.054 109.847 108.800 -0.013 0.000 2.442 4 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 4 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 4 G C 1.457 176.447 174.900 0.151 0.000 1.141 4 G CA 1.525 46.651 45.100 0.042 0.000 0.763 4 G HN 0.657 nan 8.290 nan 0.000 0.554 5 E N 0.116 120.368 120.200 0.086 0.000 2.153 5 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 5 E C 2.776 179.472 176.600 0.161 0.000 0.988 5 E CA 1.084 57.555 56.400 0.119 0.000 0.811 5 E CB -0.054 29.650 29.700 0.006 0.000 0.746 5 E HN 0.592 nan 8.360 nan 0.000 0.466 6 E N 0.770 121.007 120.200 0.061 0.000 2.347 6 E HA -0.073 4.276 4.350 -0.000 0.000 0.196 6 E C 1.713 178.301 176.600 -0.020 0.000 1.008 6 E CA 0.586 56.998 56.400 0.020 0.000 0.852 6 E CB -0.744 nan 29.700 nan 0.000 0.783 6 E HN 0.235 nan 8.360 nan 0.000 0.505 7 L N -1.530 119.648 121.223 -0.075 0.000 2.551 7 L HA 0.154 4.493 4.340 -0.000 0.000 0.228 7 L C 1.218 177.863 176.870 -0.374 0.000 1.153 7 L CA 0.559 55.183 54.840 -0.360 0.000 0.851 7 L CB 0.033 41.624 42.059 -0.780 0.000 0.959 7 L HN 0.309 nan 8.230 nan 0.000 0.451 8 F N -1.695 118.277 119.950 0.038 0.000 2.706 8 F HA 0.040 4.567 4.527 -0.000 0.000 0.313 8 F C 2.335 178.195 175.800 0.100 0.000 1.096 8 F CA 0.253 58.311 58.000 0.096 0.000 1.219 8 F CB -0.188 38.828 39.000 0.027 0.000 1.051 8 F HN -0.001 nan 8.300 nan 0.000 0.568 9 T N -2.182 112.482 114.554 0.183 0.000 2.803 9 T HA 0.050 4.400 4.350 -0.000 0.000 0.269 9 T C 1.374 176.156 174.700 0.138 0.000 1.052 9 T CA 1.182 63.361 62.100 0.133 0.000 1.136 9 T CB -0.492 68.420 68.868 0.073 0.000 0.864 9 T HN 0.218 nan 8.240 nan 0.000 0.467 10 G N 0.351 109.234 108.800 0.139 0.000 3.122 10 G HA2 0.558 4.518 3.960 -0.000 0.000 0.180 10 G HA3 0.558 4.518 3.960 -0.000 0.000 0.180 10 G C -0.999 174.010 174.900 0.182 0.000 1.279 10 G CA -0.693 44.493 45.100 0.143 0.000 0.987 10 G HN 0.246 nan 8.290 nan 0.000 0.589 11 V N 0.333 120.330 119.914 0.138 0.000 2.488 11 V HA 0.375 4.495 4.120 -0.000 0.000 0.277 11 V C -0.112 176.054 176.094 0.119 0.000 1.046 11 V CA -0.229 62.143 62.300 0.120 0.000 0.986 11 V CB 0.992 32.850 31.823 0.058 0.000 0.989 11 V HN 0.343 nan 8.190 nan 0.000 0.475 12 V N 7.951 127.963 119.914 0.163 0.000 2.495 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 12 V C -2.216 173.918 176.094 0.066 0.000 1.031 12 V CA -1.922 60.483 62.300 0.176 0.000 0.871 12 V CB 2.148 34.191 31.823 0.367 0.000 0.988 12 V HN 0.734 nan 8.190 nan 0.000 0.432 13 P HA 0.385 nan 4.420 nan 0.000 0.271 13 P C -0.867 176.407 177.300 -0.044 0.000 1.218 13 P CA 0.016 63.097 63.100 -0.032 0.000 0.780 13 P CB 1.022 32.708 31.700 -0.022 0.000 0.901 14 I N 2.203 122.713 120.570 -0.100 0.000 2.569 14 I HA 0.441 4.611 4.170 -0.000 0.000 0.296 14 I C -0.202 175.858 176.117 -0.094 0.000 1.028 14 I CA -1.040 60.205 61.300 -0.091 0.000 1.082 14 I CB 2.028 39.942 38.000 -0.142 0.000 1.264 14 I HN 0.176 nan 8.210 nan 0.000 0.429 15 L N 6.805 127.993 121.223 -0.059 0.000 2.386 15 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 15 L C -1.342 175.526 176.870 -0.003 0.000 0.993 15 L CA -0.440 54.369 54.840 -0.051 0.000 0.819 15 L CB 1.969 44.007 42.059 -0.036 0.000 1.294 15 L HN 0.326 nan 8.230 nan 0.000 0.414 16 V N 4.101 124.022 119.914 0.012 0.000 2.487 16 V HA 0.624 4.743 4.120 -0.000 0.000 0.298 16 V C -0.843 175.317 176.094 0.110 0.000 1.028 16 V CA -0.592 61.777 62.300 0.115 0.000 0.860 16 V CB 1.657 33.625 31.823 0.242 0.000 0.991 16 V HN 0.697 nan 8.190 nan 0.000 0.427 17 E N 4.468 124.741 120.200 0.122 0.000 2.199 17 E HA 0.586 4.936 4.350 -0.000 0.000 0.265 17 E C -1.196 175.488 176.600 0.140 0.000 0.882 17 E CA -0.485 55.982 56.400 0.111 0.000 0.759 17 E CB 3.106 32.845 29.700 0.065 0.000 1.148 17 E HN 0.602 nan 8.360 nan 0.000 0.412 18 L N 2.400 123.717 121.223 0.156 0.000 2.385 18 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 18 L C -1.252 175.613 176.870 -0.008 0.000 0.990 18 L CA -0.563 54.351 54.840 0.125 0.000 0.821 18 L CB 1.599 43.827 42.059 0.280 0.000 1.279 18 L HN 0.228 nan 8.230 nan 0.000 0.412 19 D N 3.898 124.241 120.400 -0.096 0.000 2.344 19 D HA 0.587 5.227 4.640 -0.000 0.000 0.239 19 D C -0.314 175.759 176.300 -0.379 0.000 1.064 19 D CA -0.012 53.859 54.000 -0.215 0.000 0.829 19 D CB 2.217 42.942 40.800 -0.126 0.000 1.129 19 D HN 0.724 nan 8.370 nan 0.000 0.506 20 G N 0.664 108.995 108.800 -0.783 0.000 2.537 20 G HA2 0.518 4.478 3.960 -0.000 0.000 0.308 20 G HA3 0.518 4.478 3.960 -0.000 0.000 0.308 20 G C -1.284 173.178 174.900 -0.730 0.000 1.237 20 G CA -0.443 44.017 45.100 -1.067 0.000 0.968 20 G HN 0.302 nan 8.290 nan 0.000 0.481 21 D N 0.179 120.396 120.400 -0.305 0.000 2.452 21 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 21 D C -1.345 175.006 176.300 0.084 0.000 1.366 21 D CA -0.243 53.739 54.000 -0.030 0.000 0.986 21 D CB 1.729 42.493 40.800 -0.059 0.000 1.420 21 D HN 0.188 nan 8.370 nan 0.000 0.583 22 V N 4.472 124.512 119.914 0.211 0.000 2.334 22 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 22 V C 0.331 176.524 176.094 0.165 0.000 1.016 22 V CA -0.724 61.672 62.300 0.161 0.000 0.832 22 V CB 1.073 32.908 31.823 0.020 0.000 0.999 22 V HN 0.658 nan 8.190 nan 0.000 0.439 23 N N 4.335 123.127 118.700 0.153 0.000 2.727 23 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 23 N C 1.219 176.617 175.510 -0.188 0.000 1.048 23 N CA 1.691 54.773 53.050 0.053 0.000 0.714 23 N CB -1.064 37.506 38.487 0.140 0.000 0.959 23 N HN 1.403 nan 8.380 nan 0.000 0.544 24 G N -2.007 106.717 108.800 -0.128 0.000 2.212 24 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.266 24 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.266 24 G C -0.086 174.686 174.900 -0.214 0.000 0.978 24 G CA 0.665 45.653 45.100 -0.186 0.000 0.632 24 G HN 0.751 nan 8.290 nan 0.000 0.537 25 H N 1.061 120.170 119.070 0.064 0.000 2.800 25 H HA 0.554 5.110 4.556 -0.000 0.000 0.291 25 H C 0.446 175.884 175.328 0.183 0.000 1.076 25 H CA 0.019 56.117 56.048 0.083 0.000 1.452 25 H CB 0.783 30.569 29.762 0.040 0.000 1.461 25 H HN 0.219 nan 8.280 nan 0.000 0.488 26 K N 4.037 124.586 120.400 0.248 0.000 2.156 26 K HA 0.410 4.729 4.320 -0.000 0.000 0.271 26 K C -0.919 175.854 176.600 0.288 0.000 0.995 26 K CA -0.604 55.781 56.287 0.163 0.000 0.890 26 K CB 1.107 33.636 32.500 0.048 0.000 1.073 26 K HN 0.497 nan 8.250 nan 0.000 0.454 27 F N -2.019 117.922 119.950 -0.014 0.000 2.685 27 F HA 0.666 5.193 4.527 -0.000 0.000 0.315 27 F C -0.773 175.029 175.800 0.003 0.000 1.126 27 F CA -1.081 56.911 58.000 -0.014 0.000 0.950 27 F CB 1.572 40.542 39.000 -0.049 0.000 1.360 27 F HN 0.208 nan 8.300 nan 0.000 0.469 28 S N 0.498 116.269 115.700 0.118 0.000 2.570 28 S HA 0.819 5.289 4.470 -0.000 0.000 0.286 28 S C -1.517 173.205 174.600 0.203 0.000 1.099 28 S CA -0.773 57.459 58.200 0.053 0.000 0.913 28 S CB 2.255 65.479 63.200 0.040 0.000 1.085 28 S HN 0.609 nan 8.310 nan 0.000 0.480 29 V N 1.989 122.032 119.914 0.215 0.000 2.623 29 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 29 V C -0.635 175.589 176.094 0.217 0.000 1.054 29 V CA -0.529 61.950 62.300 0.299 0.000 0.882 29 V CB 2.070 34.157 31.823 0.439 0.000 1.002 29 V HN 0.861 nan 8.190 nan 0.000 0.424 30 S N 2.693 118.503 115.700 0.184 0.000 2.475 30 S HA 0.845 5.315 4.470 -0.000 0.000 0.298 30 S C 0.228 174.862 174.600 0.057 0.000 1.119 30 S CA -0.409 57.854 58.200 0.104 0.000 1.085 30 S CB 1.780 65.015 63.200 0.058 0.000 1.028 30 S HN 1.077 nan 8.310 nan 0.000 0.489 31 G N 1.580 110.357 108.800 -0.037 0.000 2.519 31 G HA2 0.708 4.668 3.960 -0.000 0.000 0.307 31 G HA3 0.708 4.668 3.960 -0.000 0.000 0.307 31 G C -1.492 173.203 174.900 -0.342 0.000 1.266 31 G CA -0.627 44.233 45.100 -0.399 0.000 0.970 31 G HN 0.583 nan 8.290 nan 0.000 0.481 32 E N -0.431 119.510 120.200 -0.432 0.000 2.366 32 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 32 E C -0.108 176.303 176.600 -0.315 0.000 0.923 32 E CA -0.704 55.526 56.400 -0.283 0.000 0.761 32 E CB 2.669 32.258 29.700 -0.186 0.000 1.231 32 E HN 0.901 nan 8.360 nan 0.000 0.443 33 G N 1.493 110.146 108.800 -0.245 0.000 2.485 33 G HA2 0.343 4.303 3.960 -0.000 0.000 0.182 33 G HA3 0.343 4.303 3.960 -0.000 0.000 0.182 33 G C -1.537 173.240 174.900 -0.205 0.000 1.172 33 G CA -0.407 44.554 45.100 -0.232 0.000 0.996 33 G HN 0.581 nan 8.290 nan 0.000 0.496 34 E N -1.351 118.705 120.200 -0.240 0.000 2.423 34 E HA 0.612 4.962 4.350 -0.000 0.000 0.280 34 E C -0.667 175.689 176.600 -0.406 0.000 1.030 34 E CA -0.767 55.480 56.400 -0.255 0.000 0.812 34 E CB 1.590 31.197 29.700 -0.154 0.000 1.313 34 E HN 1.294 nan 8.360 nan 0.000 0.456 35 G N 0.244 108.702 108.800 -0.570 0.000 2.574 35 G HA2 0.478 4.438 3.960 -0.000 0.000 0.299 35 G HA3 0.478 4.438 3.960 -0.000 0.000 0.299 35 G C -1.587 173.248 174.900 -0.107 0.000 1.298 35 G CA -0.479 44.188 45.100 -0.722 0.000 0.952 35 G HN 0.421 nan 8.290 nan 0.000 0.477 36 D N 0.869 121.329 120.400 0.099 0.000 2.378 36 D HA 0.431 5.071 4.640 -0.000 0.000 0.265 36 D C 1.194 177.721 176.300 0.379 0.000 1.229 36 D CA -0.119 54.054 54.000 0.289 0.000 0.914 36 D CB 1.321 42.263 40.800 0.235 0.000 1.140 36 D HN 0.374 nan 8.370 nan 0.000 0.516 37 A N 2.025 125.132 122.820 0.479 0.000 2.019 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 37 A C 1.987 179.689 177.584 0.198 0.000 1.164 37 A CA 1.542 53.781 52.037 0.338 0.000 0.644 37 A CB -0.287 18.869 19.000 0.260 0.000 0.805 37 A HN 0.509 nan 8.150 nan 0.000 0.449 38 T N -1.462 113.196 114.554 0.173 0.000 2.803 38 T HA -0.166 4.183 4.350 -0.000 0.000 0.269 38 T C 1.261 175.848 174.700 -0.188 0.000 1.052 38 T CA 1.860 63.943 62.100 -0.028 0.000 1.136 38 T CB -0.373 68.448 68.868 -0.079 0.000 0.864 38 T HN 0.681 nan 8.240 nan 0.000 0.467 39 Y N -0.211 120.172 120.300 0.138 0.000 2.444 39 Y HA 0.412 4.961 4.550 -0.000 0.000 0.249 39 Y C 1.831 177.854 175.900 0.206 0.000 1.134 39 Y CA -0.211 57.986 58.100 0.161 0.000 1.261 39 Y CB 0.358 38.934 38.460 0.192 0.000 1.143 39 Y HN 0.261 nan 8.280 nan 0.000 0.523 40 G N 1.270 110.237 108.800 0.278 0.000 2.160 40 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 40 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 40 G C 0.135 175.135 174.900 0.166 0.000 1.008 40 G CA 0.237 45.464 45.100 0.211 0.000 0.724 40 G HN 0.310 nan 8.290 nan 0.000 0.514 41 K N -0.171 120.290 120.400 0.102 0.000 2.159 41 K HA 0.780 5.100 4.320 -0.000 0.000 0.266 41 K C -0.152 176.291 176.600 -0.263 0.000 0.975 41 K CA -0.794 55.334 56.287 -0.265 0.000 0.865 41 K CB 0.647 33.045 32.500 -0.169 0.000 1.087 41 K HN 0.191 nan 8.250 nan 0.000 0.446 42 L N 2.311 123.308 121.223 -0.377 0.000 2.388 42 L HA 0.498 4.837 4.340 -0.000 0.000 0.264 42 L C -0.863 175.836 176.870 -0.285 0.000 0.998 42 L CA -0.824 53.829 54.840 -0.311 0.000 0.817 42 L CB 2.538 44.465 42.059 -0.219 0.000 1.338 42 L HN 0.760 nan 8.230 nan 0.000 0.414 43 T N 0.806 115.209 114.554 -0.252 0.000 3.011 43 T HA 0.783 5.133 4.350 -0.000 0.000 0.303 43 T C -0.798 173.771 174.700 -0.219 0.000 0.997 43 T CA -0.628 61.349 62.100 -0.203 0.000 1.007 43 T CB 1.339 70.099 68.868 -0.181 0.000 1.017 43 T HN 0.337 nan 8.240 nan 0.000 0.443 44 L N 1.718 122.814 121.223 -0.213 0.000 2.424 44 L HA 0.720 5.060 4.340 -0.000 0.000 0.258 44 L C -0.729 175.874 176.870 -0.445 0.000 0.995 44 L CA -0.999 53.617 54.840 -0.373 0.000 0.821 44 L CB 2.888 44.728 42.059 -0.365 0.000 1.383 44 L HN 0.660 nan 8.230 nan 0.000 0.410 45 K N 1.628 121.647 120.400 -0.635 0.000 2.443 45 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 45 K C -1.922 174.236 176.600 -0.737 0.000 0.933 45 K CA -0.408 55.581 56.287 -0.496 0.000 0.792 45 K CB 1.533 33.875 32.500 -0.264 0.000 1.185 45 K HN 0.308 nan 8.250 nan 0.000 0.425 46 F N 3.996 123.817 119.950 -0.215 0.000 2.532 46 F HA 0.518 5.044 4.527 -0.000 0.000 0.321 46 F C -0.129 175.623 175.800 -0.080 0.000 1.089 46 F CA -1.013 56.859 58.000 -0.212 0.000 0.926 46 F CB 1.522 40.318 39.000 -0.340 0.000 1.168 46 F HN 0.180 nan 8.300 nan 0.000 0.459 47 I N 2.148 122.867 120.570 0.248 0.000 2.436 47 I HA 0.143 4.312 4.170 -0.000 0.000 0.289 47 I C -0.490 175.884 176.117 0.428 0.000 1.010 47 I CA -0.739 60.738 61.300 0.294 0.000 1.098 47 I CB 1.520 39.605 38.000 0.141 0.000 1.266 47 I HN 0.612 nan 8.210 nan 0.000 0.434 48 C N 6.645 126.270 119.300 0.541 0.000 2.610 48 C HA 0.166 4.626 4.460 -0.000 0.000 0.382 48 C C 1.910 177.037 174.990 0.228 0.000 1.287 48 C CA 0.067 59.298 59.018 0.356 0.000 1.640 48 C CB -1.091 26.803 27.740 0.257 0.000 2.335 48 C HN 0.969 nan 8.230 nan 0.000 0.577 49 T N 0.800 115.466 114.554 0.187 0.000 3.088 49 T HA -0.076 4.274 4.350 -0.000 0.000 0.259 49 T C 1.306 176.069 174.700 0.104 0.000 1.122 49 T CA 1.318 63.494 62.100 0.126 0.000 1.095 49 T CB -0.351 68.577 68.868 0.100 0.000 0.930 49 T HN 0.821 nan 8.240 nan 0.000 0.508 50 T N -2.086 112.540 114.554 0.120 0.000 3.107 50 T HA 0.605 4.955 4.350 -0.000 0.000 0.249 50 T C 1.334 176.085 174.700 0.085 0.000 1.096 50 T CA 0.223 62.382 62.100 0.098 0.000 1.012 50 T CB 0.093 69.032 68.868 0.117 0.000 0.977 50 T HN 0.811 nan 8.240 nan 0.000 0.527 51 G N 1.357 110.210 108.800 0.089 0.000 2.130 51 G HA2 0.021 3.981 3.960 -0.000 0.000 0.151 51 G HA3 0.021 3.981 3.960 -0.000 0.000 0.151 51 G C -1.452 173.481 174.900 0.055 0.000 1.173 51 G CA -0.913 44.225 45.100 0.063 0.000 1.278 51 G HN 0.323 nan 8.290 nan 0.000 0.479 52 K N 0.478 120.884 120.400 0.010 0.000 2.218 52 K HA 0.527 4.847 4.320 -0.000 0.000 0.276 52 K C -0.429 176.106 176.600 -0.108 0.000 1.022 52 K CA -0.623 55.641 56.287 -0.037 0.000 0.946 52 K CB 1.981 34.435 32.500 -0.077 0.000 1.000 52 K HN 0.388 nan 8.250 nan 0.000 0.468 53 L N 6.067 127.170 121.223 -0.200 0.000 2.361 53 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 53 L C -1.446 175.199 176.870 -0.375 0.000 1.113 53 L CA -1.245 53.332 54.840 -0.438 0.000 0.849 53 L CB 0.749 42.346 42.059 -0.770 0.000 1.155 53 L HN 0.449 nan 8.230 nan 0.000 0.452 54 P HA -0.029 nan 4.420 nan 0.000 0.242 54 P C -0.248 176.733 177.300 -0.532 0.000 1.197 54 P CA 0.594 63.459 63.100 -0.393 0.000 0.765 54 P CB -0.008 31.446 31.700 -0.410 0.000 0.936 55 V N -5.252 114.260 119.914 -0.670 0.000 3.102 55 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 55 V C -3.237 172.527 176.094 -0.550 0.000 1.135 55 V CA -3.278 58.597 62.300 -0.707 0.000 1.022 55 V CB 1.623 33.088 31.823 -0.598 0.000 1.056 55 V HN -0.350 nan 8.190 nan 0.000 0.436 56 P HA 0.290 nan 4.420 nan 0.000 0.280 56 P C -0.021 177.240 177.300 -0.064 0.000 1.244 56 P CA 0.023 63.036 63.100 -0.145 0.000 0.784 56 P CB 0.569 32.216 31.700 -0.088 0.000 0.913 57 W N 4.177 125.546 121.300 0.116 0.000 2.290 57 W HA -0.211 4.449 4.660 -0.000 0.000 0.323 57 W C -0.606 176.001 176.519 0.146 0.000 1.260 57 W CA 1.701 59.153 57.345 0.177 0.000 1.266 57 W CB -2.602 27.060 29.460 0.337 0.000 1.149 57 W HN 0.518 nan 8.180 nan 0.000 0.482 58 P HA -0.173 nan 4.420 nan 0.000 0.221 58 P C 1.494 179.012 177.300 0.362 0.000 1.145 58 P CA 2.573 65.902 63.100 0.382 0.000 0.795 58 P CB -0.636 31.282 31.700 0.363 0.000 0.775 59 T N -3.486 111.145 114.554 0.128 0.000 3.035 59 T HA -0.021 4.328 4.350 -0.000 0.000 0.268 59 T C 1.409 176.305 174.700 0.327 0.000 1.109 59 T CA 0.796 63.029 62.100 0.223 0.000 1.119 59 T CB -0.994 67.919 68.868 0.076 0.000 0.900 59 T HN 0.093 nan 8.240 nan 0.000 0.503 60 L N 0.423 121.703 121.223 0.095 0.000 2.640 60 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 60 L C 2.322 178.968 176.870 -0.375 0.000 1.123 60 L CA -0.223 54.456 54.840 -0.269 0.000 0.900 60 L CB 0.006 41.611 42.059 -0.757 0.000 1.146 60 L HN 0.099 nan 8.230 nan 0.000 0.484 61 V N 0.485 120.391 119.914 -0.013 0.000 2.295 61 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 61 V C 2.767 178.866 176.094 0.009 0.000 1.049 61 V CA 2.690 64.965 62.300 -0.042 0.000 1.024 61 V CB -0.696 30.944 31.823 -0.305 0.000 0.648 61 V HN 0.681 nan 8.190 nan 0.000 0.447 62 T N -3.222 111.406 114.554 0.124 0.000 2.881 62 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 62 T C 1.724 176.530 174.700 0.176 0.000 1.068 62 T CA 1.928 64.133 62.100 0.175 0.000 1.131 62 T CB -0.563 68.498 68.868 0.320 0.000 0.871 62 T HN 0.460 nan 8.240 nan 0.000 0.479 63 T N 1.253 115.857 114.554 0.084 0.000 2.809 63 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 63 T C 0.493 175.257 174.700 0.107 0.000 1.039 63 T CA 0.379 62.508 62.100 0.049 0.000 1.141 63 T CB -0.334 68.479 68.868 -0.092 0.000 0.869 63 T HN 0.271 nan 8.240 nan 0.000 0.437 69 Q N 0.475 120.272 119.800 -0.005 0.000 2.500 69 Q HA -0.078 4.262 4.340 -0.000 0.000 0.213 69 Q C 2.137 177.814 176.000 -0.538 0.000 0.974 69 Q CA 1.762 57.303 55.803 -0.436 0.000 0.918 69 Q CB -0.040 28.070 28.738 -1.048 0.000 0.980 69 Q HN 1.130 nan 8.270 nan 0.000 0.505 70 C N -1.319 117.829 119.300 -0.253 0.000 2.409 70 C HA -0.072 4.388 4.460 -0.000 0.000 0.288 70 C C 1.596 176.161 174.990 -0.708 0.000 1.395 70 C CA -0.116 58.663 59.018 -0.399 0.000 1.792 70 C CB -1.399 26.134 27.740 -0.345 0.000 1.847 70 C HN 0.270 nan 8.230 nan 0.000 0.534 71 F N 2.113 121.984 119.950 -0.131 0.000 2.732 71 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 71 F C 1.509 177.278 175.800 -0.052 0.000 1.110 71 F CA -0.062 57.910 58.000 -0.046 0.000 1.355 71 F CB -0.471 38.554 39.000 0.043 0.000 1.081 71 F HN 0.048 nan 8.300 nan 0.000 0.565 72 S N 0.830 116.534 115.700 0.007 0.000 2.572 72 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 72 S C 0.516 175.165 174.600 0.082 0.000 1.341 72 S CA -0.617 57.584 58.200 0.001 0.000 1.043 72 S CB 0.622 63.796 63.200 -0.043 0.000 0.887 72 S HN 0.265 nan 8.310 nan 0.000 0.516 73 R N 1.974 122.491 120.500 0.029 0.000 2.242 73 R HA 0.154 4.493 4.340 -0.000 0.000 0.334 73 R C -1.474 174.813 176.300 -0.023 0.000 1.071 73 R CA -0.121 56.002 56.100 0.038 0.000 0.922 73 R CB 0.069 30.378 30.300 0.015 0.000 1.023 73 R HN 0.557 nan 8.270 nan 0.000 0.458 74 Y N 5.932 126.182 120.300 -0.084 0.000 2.327 74 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 74 Y C -1.644 174.186 175.900 -0.117 0.000 1.035 74 Y CA -2.308 55.723 58.100 -0.115 0.000 1.165 74 Y CB 1.160 39.547 38.460 -0.120 0.000 1.181 74 Y HN 0.602 nan 8.280 nan 0.000 0.494 75 P HA -0.028 nan 4.420 nan 0.000 0.268 75 P C 0.369 177.651 177.300 -0.031 0.000 1.208 75 P CA 0.070 63.144 63.100 -0.044 0.000 0.777 75 P CB 0.896 32.561 31.700 -0.058 0.000 0.875 76 D N 0.747 121.171 120.400 0.038 0.000 2.157 76 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 76 D C 1.626 177.947 176.300 0.036 0.000 1.004 76 D CA 1.596 55.620 54.000 0.039 0.000 0.854 76 D CB -0.590 40.245 40.800 0.059 0.000 0.936 76 D HN 0.639 nan 8.370 nan 0.000 0.446 77 H N -0.635 118.436 119.070 0.002 0.000 2.545 77 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 77 H C 1.447 176.785 175.328 0.016 0.000 1.020 77 H CA 0.636 56.686 56.048 0.003 0.000 1.243 77 H CB -0.362 29.407 29.762 0.011 0.000 1.377 77 H HN 0.240 nan 8.280 nan 0.000 0.581 78 M N 0.202 119.590 119.600 -0.353 0.000 2.313 78 M HA 0.128 4.608 4.480 -0.000 0.000 0.273 78 M C 2.423 178.689 176.300 -0.057 0.000 1.049 78 M CA 0.492 55.684 55.300 -0.180 0.000 1.004 78 M CB 0.707 33.157 32.600 -0.251 0.000 1.461 78 M HN 0.327 nan 8.290 nan 0.000 0.514 79 K N 1.841 122.181 120.400 -0.101 0.000 2.160 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 79 K C 1.750 178.202 176.600 -0.247 0.000 1.047 79 K CA 2.007 58.208 56.287 -0.143 0.000 0.930 79 K CB -1.159 31.280 32.500 -0.103 0.000 0.720 79 K HN 0.685 nan 8.250 nan 0.000 0.450 80 R N -0.743 119.570 120.500 -0.312 0.000 2.236 80 R HA -0.037 4.302 4.340 -0.000 0.000 0.208 80 R C 0.919 177.000 176.300 -0.365 0.000 1.036 80 R CA 1.095 56.989 56.100 -0.343 0.000 1.001 80 R CB -0.282 29.808 30.300 -0.349 0.000 0.896 80 R HN 0.600 nan 8.270 nan 0.000 0.464 81 H N 0.601 119.582 119.070 -0.148 0.000 2.539 81 H HA 0.079 4.635 4.556 -0.000 0.000 0.267 81 H C -0.251 174.937 175.328 -0.233 0.000 0.982 81 H CA -0.026 55.939 56.048 -0.139 0.000 1.146 81 H CB 0.044 29.686 29.762 -0.200 0.000 1.382 81 H HN 0.196 nan 8.280 nan 0.000 0.577 82 D N 0.964 121.108 120.400 -0.426 0.000 2.508 82 D HA -0.079 4.561 4.640 -0.000 0.000 0.224 82 D C 1.101 177.169 176.300 -0.387 0.000 1.171 82 D CA -0.478 53.020 54.000 -0.836 0.000 1.006 82 D CB -0.614 39.504 40.800 -1.137 0.000 1.073 82 D HN 0.112 nan 8.370 nan 0.000 0.513 83 F N 2.848 122.563 119.950 -0.393 0.000 2.216 83 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 83 F C 1.093 176.653 175.800 -0.401 0.000 1.085 83 F CA 1.322 59.074 58.000 -0.413 0.000 1.326 83 F CB -0.216 38.468 39.000 -0.526 0.000 1.027 83 F HN 0.193 nan 8.300 nan 0.000 0.497 84 F N 0.933 120.633 119.950 -0.416 0.000 2.186 84 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 84 F C 2.277 177.885 175.800 -0.320 0.000 1.090 84 F CA 1.491 59.217 58.000 -0.456 0.000 1.307 84 F CB -0.775 38.110 39.000 -0.192 0.000 1.019 84 F HN -0.128 nan 8.300 nan 0.000 0.489 85 K N 0.164 120.440 120.400 -0.207 0.000 2.137 85 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 85 K C 2.321 178.865 176.600 -0.093 0.000 1.052 85 K CA 1.156 57.321 56.287 -0.203 0.000 0.961 85 K CB -0.361 31.926 32.500 -0.355 0.000 0.741 85 K HN 0.256 nan 8.250 nan 0.000 0.452 86 S N 1.599 117.172 115.700 -0.210 0.000 2.392 86 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 86 S C 2.219 176.726 174.600 -0.154 0.000 1.041 86 S CA 1.301 59.394 58.200 -0.179 0.000 1.026 86 S CB -0.375 62.699 63.200 -0.210 0.000 0.845 86 S HN 0.293 nan 8.310 nan 0.000 0.465 87 A N 1.298 123.966 122.820 -0.253 0.000 2.168 87 A HA 0.327 4.647 4.320 -0.000 0.000 0.215 87 A C 1.181 178.786 177.584 0.034 0.000 1.152 87 A CA 0.440 52.388 52.037 -0.148 0.000 0.716 87 A CB -0.430 18.405 19.000 -0.274 0.000 0.794 87 A HN 0.532 nan 8.150 nan 0.000 0.465 88 M N -0.184 119.481 119.600 0.108 0.000 2.247 88 M HA 0.199 4.679 4.480 -0.000 0.000 0.326 88 M C -1.552 174.789 176.300 0.068 0.000 1.134 88 M CA -2.272 53.147 55.300 0.199 0.000 1.136 88 M CB -0.124 32.746 32.600 0.449 0.000 1.454 88 M HN -0.028 nan 8.290 nan 0.000 0.467 89 P HA -0.020 nan 4.420 nan 0.000 0.231 89 P C 0.507 177.907 177.300 0.165 0.000 1.168 89 P CA 1.030 64.184 63.100 0.090 0.000 0.779 89 P CB 0.269 31.912 31.700 -0.094 0.000 0.844 90 E N 0.512 120.769 120.200 0.095 0.000 2.118 90 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 90 E C 1.397 178.051 176.600 0.089 0.000 0.992 90 E CA 1.486 57.935 56.400 0.082 0.000 0.804 90 E CB -0.743 28.992 29.700 0.059 0.000 0.741 90 E HN 0.378 nan 8.360 nan 0.000 0.458 91 G N -0.989 107.874 108.800 0.104 0.000 2.483 91 G HA2 0.013 3.973 3.960 -0.000 0.000 0.521 91 G HA3 0.013 3.973 3.960 -0.000 0.000 0.521 91 G C -1.341 173.641 174.900 0.136 0.000 1.278 91 G CA -0.601 44.534 45.100 0.059 0.000 0.965 91 G HN 0.276 nan 8.290 nan 0.000 0.504 92 Y N -2.720 117.650 120.300 0.117 0.000 2.562 92 Y HA 0.769 5.319 4.550 -0.000 0.000 0.345 92 Y C -0.114 175.893 175.900 0.179 0.000 1.045 92 Y CA -1.638 56.562 58.100 0.167 0.000 1.028 92 Y CB 1.262 39.864 38.460 0.236 0.000 1.297 92 Y HN 0.677 nan 8.280 nan 0.000 0.463 93 V N 2.971 123.115 119.914 0.384 0.000 2.546 93 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 93 V C -0.381 175.963 176.094 0.416 0.000 1.050 93 V CA -0.364 62.112 62.300 0.294 0.000 0.981 93 V CB 1.195 33.141 31.823 0.205 0.000 0.990 93 V HN 0.861 nan 8.190 nan 0.000 0.474 94 Q N 3.562 123.577 119.800 0.358 0.000 2.330 94 Q HA 0.550 4.890 4.340 -0.000 0.000 0.269 94 Q C -1.062 175.085 176.000 0.243 0.000 1.022 94 Q CA -0.523 55.502 55.803 0.370 0.000 0.796 94 Q CB 1.911 30.926 28.738 0.461 0.000 1.271 94 Q HN 0.808 nan 8.270 nan 0.000 0.450 95 E N 3.039 123.365 120.200 0.210 0.000 2.234 95 E HA 0.537 4.887 4.350 -0.000 0.000 0.266 95 E C -1.210 175.483 176.600 0.154 0.000 0.877 95 E CA -0.718 55.776 56.400 0.157 0.000 0.758 95 E CB 1.977 31.752 29.700 0.125 0.000 1.170 95 E HN 0.461 nan 8.360 nan 0.000 0.415 96 R N 0.605 121.184 120.500 0.132 0.000 2.774 96 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 96 R C -0.879 175.462 176.300 0.069 0.000 1.000 96 R CA -0.887 55.280 56.100 0.112 0.000 0.906 96 R CB 2.198 32.570 30.300 0.119 0.000 1.227 96 R HN 0.599 nan 8.270 nan 0.000 0.468 97 T N -0.927 113.649 114.554 0.036 0.000 2.829 97 T HA 0.689 5.038 4.350 -0.000 0.000 0.280 97 T C -0.090 174.532 174.700 -0.131 0.000 0.999 97 T CA -0.679 61.414 62.100 -0.011 0.000 0.983 97 T CB 0.840 69.696 68.868 -0.020 0.000 0.968 97 T HN 0.398 nan 8.240 nan 0.000 0.446 98 I N 2.614 123.059 120.570 -0.209 0.000 2.439 98 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 98 I C 0.023 175.856 176.117 -0.473 0.000 1.021 98 I CA -0.787 60.191 61.300 -0.537 0.000 1.091 98 I CB 2.138 39.662 38.000 -0.792 0.000 1.242 98 I HN 0.701 nan 8.210 nan 0.000 0.439 99 S N 6.698 122.121 115.700 -0.461 0.000 2.448 99 S HA 0.562 5.032 4.470 -0.000 0.000 0.320 99 S C -0.726 173.644 174.600 -0.383 0.000 1.071 99 S CA -0.427 57.583 58.200 -0.315 0.000 1.113 99 S CB 0.125 63.216 63.200 -0.182 0.000 0.972 99 S HN 0.306 nan 8.310 nan 0.000 0.465 100 F N 3.092 122.945 119.950 -0.161 0.000 2.420 100 F HA 0.321 4.848 4.527 -0.000 0.000 0.352 100 F C 0.882 176.631 175.800 -0.084 0.000 1.108 100 F CA -0.377 57.572 58.000 -0.086 0.000 1.162 100 F CB 1.014 39.995 39.000 -0.031 0.000 1.118 100 F HN 0.365 nan 8.300 nan 0.000 0.510 101 K N 3.032 123.482 120.400 0.082 0.000 2.451 101 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 101 K C 0.063 176.687 176.600 0.040 0.000 1.020 101 K CA 0.029 56.334 56.287 0.031 0.000 1.008 101 K CB -0.280 32.234 32.500 0.023 0.000 0.917 101 K HN 0.800 nan 8.250 nan 0.000 0.478 102 D N 1.261 121.661 120.400 0.001 0.000 2.945 102 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 102 D C -0.137 176.155 176.300 -0.012 0.000 1.158 102 D CA 1.841 55.837 54.000 -0.007 0.000 0.805 102 D CB -0.737 40.066 40.800 0.006 0.000 1.098 102 D HN 0.777 nan 8.370 nan 0.000 0.426 103 D N -2.297 118.080 120.400 -0.038 0.000 3.103 103 D HA 0.532 5.172 4.640 -0.000 0.000 0.337 103 D C 0.624 176.732 176.300 -0.319 0.000 1.356 103 D CA 0.228 54.164 54.000 -0.107 0.000 0.951 103 D CB 0.547 41.351 40.800 0.007 0.000 1.438 103 D HN 0.019 nan 8.370 nan 0.000 0.562 104 G N -0.726 107.548 108.800 -0.876 0.000 2.508 104 G HA2 0.506 4.466 3.960 -0.000 0.000 0.278 104 G HA3 0.506 4.466 3.960 -0.000 0.000 0.278 104 G C -0.456 173.861 174.900 -0.972 0.000 1.389 104 G CA -0.185 44.070 45.100 -1.409 0.000 1.050 104 G HN 0.659 nan 8.290 nan 0.000 0.522 105 N N -3.016 115.330 118.700 -0.590 0.000 2.416 105 N HA 0.479 5.219 4.740 -0.000 0.000 0.276 105 N C -1.841 173.905 175.510 0.394 0.000 1.261 105 N CA -0.858 52.187 53.050 -0.009 0.000 0.790 105 N CB 1.389 39.833 38.487 -0.072 0.000 1.554 105 N HN 0.341 nan 8.380 nan 0.000 0.481 106 Y N -0.210 120.274 120.300 0.306 0.000 2.420 106 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 106 Y C 0.193 176.143 175.900 0.082 0.000 1.094 106 Y CA -0.979 57.254 58.100 0.221 0.000 1.126 106 Y CB 1.434 40.021 38.460 0.211 0.000 1.217 106 Y HN 0.331 nan 8.280 nan 0.000 0.462 107 K N 1.691 122.235 120.400 0.240 0.000 2.292 107 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 107 K C -0.658 176.007 176.600 0.108 0.000 0.940 107 K CA -0.665 55.700 56.287 0.130 0.000 0.811 107 K CB 1.945 34.496 32.500 0.084 0.000 1.120 107 K HN 0.809 nan 8.250 nan 0.000 0.428 108 T N -0.149 114.463 114.554 0.097 0.000 2.876 108 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 108 T C -0.620 174.132 174.700 0.087 0.000 1.014 108 T CA -1.012 61.135 62.100 0.079 0.000 0.986 108 T CB 2.005 70.929 68.868 0.094 0.000 1.021 108 T HN 0.582 nan 8.240 nan 0.000 0.458 109 R N 1.411 121.955 120.500 0.074 0.000 2.513 109 R HA 0.738 5.078 4.340 -0.000 0.000 0.301 109 R C -1.499 174.855 176.300 0.089 0.000 0.968 109 R CA -0.640 55.511 56.100 0.085 0.000 0.872 109 R CB 1.478 31.817 30.300 0.066 0.000 1.177 109 R HN 1.007 nan 8.270 nan 0.000 0.444 110 A N 3.773 126.662 122.820 0.115 0.000 2.449 110 A HA 0.442 4.762 4.320 -0.000 0.000 0.302 110 A C -1.265 176.376 177.584 0.095 0.000 1.048 110 A CA -0.772 51.330 52.037 0.109 0.000 0.708 110 A CB 1.705 20.790 19.000 0.143 0.000 1.274 110 A HN 0.776 nan 8.150 nan 0.000 0.410 111 E N 1.135 121.367 120.200 0.053 0.000 2.133 111 E HA 0.479 4.829 4.350 -0.000 0.000 0.274 111 E C -1.218 175.346 176.600 -0.061 0.000 0.930 111 E CA -0.611 55.794 56.400 0.008 0.000 0.770 111 E CB 2.102 31.813 29.700 0.019 0.000 1.104 111 E HN 0.349 nan 8.360 nan 0.000 0.403 112 V N 5.015 124.798 119.914 -0.218 0.000 2.334 112 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 112 V C -0.109 175.806 176.094 -0.297 0.000 1.016 112 V CA -0.466 61.641 62.300 -0.323 0.000 0.832 112 V CB 0.679 32.117 31.823 -0.642 0.000 0.999 112 V HN 0.662 nan 8.190 nan 0.000 0.439 113 K N 3.438 123.742 120.400 -0.160 0.000 2.607 113 K HA 0.560 4.880 4.320 -0.000 0.000 0.287 113 K C -1.580 174.978 176.600 -0.070 0.000 0.996 113 K CA -0.910 55.346 56.287 -0.053 0.000 0.876 113 K CB 1.472 33.979 32.500 0.011 0.000 1.496 113 K HN 0.187 nan 8.250 nan 0.000 0.415 114 F N 1.602 121.543 119.950 -0.015 0.000 2.443 114 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 114 F C 0.226 176.017 175.800 -0.015 0.000 1.101 114 F CA 0.261 58.247 58.000 -0.023 0.000 1.226 114 F CB 1.104 40.071 39.000 -0.055 0.000 1.140 114 F HN 0.392 nan 8.300 nan 0.000 0.557 115 E N 2.425 122.702 120.200 0.129 0.000 2.207 115 E HA 0.432 4.782 4.350 -0.000 0.000 0.250 115 E C 0.607 177.265 176.600 0.097 0.000 0.890 115 E CA -0.264 56.186 56.400 0.084 0.000 0.749 115 E CB 1.230 30.951 29.700 0.035 0.000 1.193 115 E HN 0.851 nan 8.360 nan 0.000 0.423 116 G N 3.959 112.817 108.800 0.096 0.000 2.583 116 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.292 116 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.292 116 G C 0.377 175.360 174.900 0.139 0.000 1.203 116 G CA 0.312 45.458 45.100 0.077 0.000 0.987 116 G HN 0.598 nan 8.290 nan 0.000 0.554 117 D N 1.339 121.809 120.400 0.117 0.000 2.339 117 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 117 D C 0.939 177.378 176.300 0.233 0.000 1.050 117 D CA 1.099 55.196 54.000 0.162 0.000 0.856 117 D CB 0.111 40.953 40.800 0.069 0.000 0.922 117 D HN 0.342 nan 8.370 nan 0.000 0.518 118 T N 1.637 116.281 114.554 0.150 0.000 2.795 118 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 118 T C 0.043 174.640 174.700 -0.173 0.000 0.980 118 T CA -0.650 61.460 62.100 0.016 0.000 1.012 118 T CB 2.103 70.968 68.868 -0.006 0.000 0.936 118 T HN -0.087 nan 8.240 nan 0.000 0.457 119 L N 5.171 126.173 121.223 -0.368 0.000 2.313 119 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 119 L C -0.931 175.819 176.870 -0.199 0.000 1.092 119 L CA -0.145 54.349 54.840 -0.576 0.000 0.831 119 L CB 0.450 42.236 42.059 -0.455 0.000 1.159 119 L HN 0.407 nan 8.230 nan 0.000 0.442 120 V N 5.308 125.123 119.914 -0.164 0.000 2.495 120 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 120 V C -0.134 175.944 176.094 -0.027 0.000 1.031 120 V CA -0.893 61.372 62.300 -0.058 0.000 0.871 120 V CB 1.958 33.759 31.823 -0.037 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.432 121 N N 4.181 122.902 118.700 0.034 0.000 2.476 121 N HA 0.394 5.134 4.740 -0.000 0.000 0.257 121 N C -0.623 174.942 175.510 0.092 0.000 0.970 121 N CA -0.475 52.617 53.050 0.070 0.000 0.938 121 N CB 0.978 39.551 38.487 0.144 0.000 1.144 121 N HN 0.593 nan 8.380 nan 0.000 0.500 122 R N 3.486 124.026 120.500 0.067 0.000 2.265 122 R HA 0.520 4.859 4.340 -0.000 0.000 0.328 122 R C -0.568 175.779 176.300 0.079 0.000 0.969 122 R CA -0.603 55.538 56.100 0.069 0.000 0.832 122 R CB 0.983 31.308 30.300 0.042 0.000 1.139 122 R HN 0.522 nan 8.270 nan 0.000 0.457 123 I N 0.218 120.843 120.570 0.092 0.000 2.569 123 I HA 0.209 4.378 4.170 -0.000 0.000 0.296 123 I C -0.083 176.052 176.117 0.030 0.000 1.028 123 I CA -0.704 60.645 61.300 0.081 0.000 1.082 123 I CB 2.342 40.413 38.000 0.119 0.000 1.264 123 I HN 0.276 nan 8.210 nan 0.000 0.429 124 E N 5.616 125.824 120.200 0.013 0.000 2.158 124 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 124 E C -1.449 175.126 176.600 -0.042 0.000 0.911 124 E CA -0.685 55.697 56.400 -0.030 0.000 0.767 124 E CB 1.959 31.649 29.700 -0.017 0.000 1.120 124 E HN 0.542 nan 8.360 nan 0.000 0.405 125 L N 2.750 123.907 121.223 -0.110 0.000 2.362 125 L HA 0.853 5.193 4.340 -0.000 0.000 0.275 125 L C -0.416 176.377 176.870 -0.129 0.000 0.998 125 L CA -0.219 54.544 54.840 -0.129 0.000 0.820 125 L CB 1.357 43.283 42.059 -0.223 0.000 1.270 125 L HN 0.612 nan 8.230 nan 0.000 0.415 126 K N 3.278 123.654 120.400 -0.040 0.000 2.463 126 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 126 K C -0.492 176.186 176.600 0.129 0.000 0.942 126 K CA -0.051 56.247 56.287 0.017 0.000 0.814 126 K CB 1.742 34.260 32.500 0.029 0.000 1.122 126 K HN 0.857 nan 8.250 nan 0.000 0.425 127 G N 1.536 110.449 108.800 0.188 0.000 2.461 127 G HA2 0.774 4.734 3.960 -0.000 0.000 0.323 127 G HA3 0.774 4.734 3.960 -0.000 0.000 0.323 127 G C -0.295 174.857 174.900 0.419 0.000 1.229 127 G CA -0.587 44.802 45.100 0.482 0.000 0.941 127 G HN 1.295 nan 8.290 nan 0.000 0.477 128 I N -1.524 119.300 120.570 0.424 0.000 2.994 128 I HA 0.636 4.806 4.170 -0.000 0.000 0.306 128 I C -0.710 175.440 176.117 0.054 0.000 1.195 128 I CA -1.078 60.350 61.300 0.213 0.000 1.001 128 I CB 2.697 40.756 38.000 0.098 0.000 1.244 128 I HN 0.445 nan 8.210 nan 0.000 0.437 129 D N 1.066 121.486 120.400 0.034 0.000 2.945 129 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 129 D C -0.600 175.603 176.300 -0.162 0.000 1.158 129 D CA 1.195 55.153 54.000 -0.070 0.000 0.805 129 D CB -1.494 39.229 40.800 -0.128 0.000 1.098 129 D HN 0.438 nan 8.370 nan 0.000 0.426 130 F N 0.756 120.718 119.950 0.020 0.000 2.382 130 F HA 0.232 4.759 4.527 -0.000 0.000 0.331 130 F C 1.662 177.455 175.800 -0.011 0.000 1.121 130 F CA -0.254 57.740 58.000 -0.010 0.000 1.183 130 F CB 0.641 39.621 39.000 -0.033 0.000 1.207 130 F HN -0.392 nan 8.300 nan 0.000 0.555 131 K N 1.710 122.200 120.400 0.150 0.000 2.349 131 K HA 0.214 4.534 4.320 -0.000 0.000 0.288 131 K C 1.195 177.840 176.600 0.075 0.000 1.058 131 K CA 0.435 56.770 56.287 0.079 0.000 0.953 131 K CB 0.792 33.316 32.500 0.040 0.000 0.997 131 K HN 0.814 nan 8.250 nan 0.000 0.477 132 E N 2.799 123.037 120.200 0.063 0.000 2.169 132 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 132 E C 1.247 177.855 176.600 0.014 0.000 1.016 132 E CA 2.388 58.816 56.400 0.047 0.000 0.817 132 E CB -0.938 28.790 29.700 0.046 0.000 0.736 132 E HN 0.854 nan 8.360 nan 0.000 0.462 133 D N -0.663 119.744 120.400 0.012 0.000 2.720 133 D HA 0.515 5.155 4.640 -0.000 0.000 0.285 133 D C 0.706 177.004 176.300 -0.003 0.000 1.359 133 D CA 0.440 54.440 54.000 -0.000 0.000 0.818 133 D CB 0.014 nan 40.800 nan 0.000 1.108 133 D HN 0.678 nan 8.370 nan 0.000 0.474 134 G N -0.173 108.628 108.800 0.001 0.000 2.563 134 G HA2 0.266 4.226 3.960 -0.000 0.000 0.283 134 G HA3 0.266 4.226 3.960 -0.000 0.000 0.283 134 G C 0.948 175.826 174.900 -0.037 0.000 1.309 134 G CA -0.132 44.968 45.100 -0.001 0.000 1.022 134 G HN 0.195 nan 8.290 nan 0.000 0.501 135 N N -0.818 117.859 118.700 -0.038 0.000 2.348 135 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 135 N C 1.845 177.250 175.510 -0.175 0.000 1.019 135 N CA 0.809 53.816 53.050 -0.071 0.000 0.880 135 N CB -0.073 38.392 38.487 -0.036 0.000 0.965 135 N HN 0.361 nan 8.380 nan 0.000 0.437 136 I N 0.361 120.789 120.570 -0.237 0.000 2.594 136 I HA -0.018 4.152 4.170 -0.000 0.000 0.237 136 I C 2.123 177.927 176.117 -0.523 0.000 1.071 136 I CA 0.387 61.419 61.300 -0.445 0.000 1.427 136 I CB -0.341 37.297 38.000 -0.603 0.000 1.218 136 I HN -0.058 nan 8.210 nan 0.000 0.444 137 L N 0.246 121.242 121.223 -0.379 0.000 2.265 137 L HA -0.103 4.236 4.340 -0.000 0.000 0.215 137 L C 2.027 178.746 176.870 -0.251 0.000 1.117 137 L CA 1.279 55.913 54.840 -0.343 0.000 0.782 137 L CB -0.790 41.166 42.059 -0.172 0.000 0.914 137 L HN 0.424 nan 8.230 nan 0.000 0.441 138 G N -3.170 105.528 108.800 -0.169 0.000 3.088 138 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 138 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 138 G C 0.235 175.160 174.900 0.041 0.000 1.159 138 G CA -0.275 44.802 45.100 -0.038 0.000 0.760 138 G HN 0.535 nan 8.290 nan 0.000 0.550 139 H N -0.154 118.847 119.070 -0.117 0.000 2.750 139 H HA -0.111 4.445 4.556 -0.000 0.000 0.327 139 H C 0.549 175.845 175.328 -0.053 0.000 1.199 139 H CA 1.249 57.238 56.048 -0.098 0.000 1.149 139 H CB -1.188 28.516 29.762 -0.097 0.000 1.543 139 H HN 0.500 nan 8.280 nan 0.000 0.427 140 K N 0.409 120.817 120.400 0.013 0.000 2.373 140 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 140 K C 0.413 177.032 176.600 0.030 0.000 1.025 140 K CA -0.249 56.053 56.287 0.025 0.000 1.115 140 K CB 1.000 33.506 32.500 0.009 0.000 0.858 140 K HN -0.035 nan 8.250 nan 0.000 0.525 141 L N 2.388 123.625 121.223 0.022 0.000 2.331 141 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 141 L C 0.421 177.356 176.870 0.108 0.000 1.106 141 L CA 0.085 54.952 54.840 0.044 0.000 0.824 141 L CB 0.665 42.711 42.059 -0.020 0.000 1.142 141 L HN 0.054 nan 8.230 nan 0.000 0.443 142 E N 1.566 121.837 120.200 0.119 0.000 2.437 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.263 142 E C -0.939 175.796 176.600 0.225 0.000 1.030 142 E CA 0.099 56.592 56.400 0.154 0.000 0.934 142 E CB 0.407 30.181 29.700 0.123 0.000 0.943 142 E HN 0.354 nan 8.360 nan 0.000 0.444 143 Y N 5.016 125.383 120.300 0.111 0.000 2.636 143 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 143 Y C -0.740 175.250 175.900 0.150 0.000 1.286 143 Y CA -0.418 57.765 58.100 0.138 0.000 1.688 143 Y CB -0.866 37.656 38.460 0.103 0.000 1.662 143 Y HN 0.505 nan 8.280 nan 0.000 0.465 144 N N 1.436 120.133 118.700 -0.006 0.000 3.179 144 N HA 0.388 5.128 4.740 -0.000 0.000 0.250 144 N C -2.371 173.253 175.510 0.190 0.000 1.507 144 N CA -0.984 52.083 53.050 0.029 0.000 0.883 144 N CB 1.312 39.843 38.487 0.074 0.000 1.435 144 N HN 0.152 nan 8.380 nan 0.000 0.532 145 Y N -1.141 119.182 120.300 0.039 0.000 2.604 145 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 145 Y C -1.504 174.451 175.900 0.091 0.000 1.158 145 Y CA -0.647 57.515 58.100 0.104 0.000 1.056 145 Y CB 1.840 40.359 38.460 0.099 0.000 1.330 145 Y HN 0.695 nan 8.280 nan 0.000 0.457 146 N N 0.507 119.235 118.700 0.046 0.000 2.545 146 N HA 0.422 5.162 4.740 -0.000 0.000 0.289 146 N C -1.323 174.174 175.510 -0.021 0.000 1.279 146 N CA -0.736 52.304 53.050 -0.017 0.000 0.824 146 N CB 1.805 40.179 38.487 -0.188 0.000 1.395 146 N HN 0.529 nan 8.380 nan 0.000 0.526 147 S N -0.299 115.305 115.700 -0.160 0.000 2.548 147 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 147 S C -0.684 173.648 174.600 -0.446 0.000 1.315 147 S CA -0.137 57.994 58.200 -0.115 0.000 1.050 147 S CB 0.108 63.284 63.200 -0.040 0.000 0.918 147 S HN 0.551 nan 8.310 nan 0.000 0.497 148 H N 0.641 119.747 119.070 0.060 0.000 2.961 148 H HA 0.526 5.081 4.556 -0.000 0.000 0.371 148 H C -0.880 174.447 175.328 -0.001 0.000 1.190 148 H CA -0.902 55.147 56.048 0.001 0.000 1.138 148 H CB 1.270 31.007 29.762 -0.043 0.000 1.816 148 H HN 0.603 nan 8.280 nan 0.000 0.551 149 N N 1.100 119.848 118.700 0.080 0.000 2.408 149 N HA 0.300 5.040 4.740 -0.000 0.000 0.280 149 N C -1.059 174.404 175.510 -0.078 0.000 1.002 149 N CA -0.506 52.534 53.050 -0.016 0.000 0.907 149 N CB 2.407 40.759 38.487 -0.224 0.000 1.161 149 N HN 0.194 nan 8.380 nan 0.000 0.488 150 V N 3.691 123.516 119.914 -0.147 0.000 2.293 150 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 150 V C -0.601 175.412 176.094 -0.134 0.000 1.021 150 V CA -0.702 61.442 62.300 -0.260 0.000 0.815 150 V CB -0.531 30.979 31.823 -0.522 0.000 1.025 150 V HN 0.501 nan 8.190 nan 0.000 0.448 151 Y N 4.893 125.191 120.300 -0.003 0.000 2.537 151 Y HA 0.257 4.807 4.550 -0.000 0.000 0.339 151 Y C 0.624 176.498 175.900 -0.044 0.000 1.066 151 Y CA -0.188 57.915 58.100 0.006 0.000 1.357 151 Y CB 0.404 38.859 38.460 -0.008 0.000 1.175 151 Y HN 0.376 nan 8.280 nan 0.000 0.525 152 I N 4.066 124.583 120.570 -0.089 0.000 2.353 152 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 152 I C 0.288 176.338 176.117 -0.110 0.000 0.992 152 I CA -0.391 60.814 61.300 -0.158 0.000 1.268 152 I CB 1.200 38.953 38.000 -0.412 0.000 1.387 152 I HN 0.591 nan 8.210 nan 0.000 0.478 153 T N 1.970 116.490 114.554 -0.056 0.000 2.909 153 T HA 0.782 5.132 4.350 -0.000 0.000 0.299 153 T C -0.222 174.443 174.700 -0.058 0.000 1.073 153 T CA -0.886 61.198 62.100 -0.027 0.000 0.999 153 T CB 1.990 70.859 68.868 0.002 0.000 1.098 153 T HN 0.674 nan 8.240 nan 0.000 0.477 154 A N 1.159 123.955 122.820 -0.041 0.000 2.425 154 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 154 A C 0.343 177.885 177.584 -0.070 0.000 1.077 154 A CA -0.303 51.692 52.037 -0.070 0.000 0.781 154 A CB -0.038 18.944 19.000 -0.031 0.000 1.020 154 A HN 0.946 nan 8.150 nan 0.000 0.494 155 D N 1.519 121.859 120.400 -0.099 0.000 2.502 155 D HA 0.351 4.991 4.640 -0.000 0.000 0.301 155 D C 1.401 177.668 176.300 -0.056 0.000 1.202 155 D CA 0.416 54.374 54.000 -0.069 0.000 0.878 155 D CB 0.335 41.084 40.800 -0.086 0.000 1.062 155 D HN 0.651 nan 8.370 nan 0.000 0.499 156 K N 1.005 121.385 120.400 -0.034 0.000 2.034 156 K HA -0.330 3.990 4.320 -0.000 0.000 0.214 156 K C 2.137 178.728 176.600 -0.014 0.000 1.051 156 K CA 2.705 58.980 56.287 -0.020 0.000 0.931 156 K CB -1.529 nan 32.500 nan 0.000 0.715 156 K HN 0.500 nan 8.250 nan 0.000 0.446 157 Q N -0.486 119.308 119.800 -0.010 0.000 2.014 157 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 157 Q C 2.684 178.683 176.000 -0.003 0.000 0.993 157 Q CA 3.630 59.431 55.803 -0.003 0.000 0.850 157 Q CB -1.594 nan 28.738 nan 0.000 0.916 157 Q HN 0.985 nan 8.270 nan 0.000 0.417 158 K N 0.613 121.007 120.400 -0.011 0.000 2.281 158 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 158 K C 1.224 177.818 176.600 -0.010 0.000 1.046 158 K CA 1.349 57.630 56.287 -0.010 0.000 0.938 158 K CB -0.678 nan 32.500 nan 0.000 0.737 158 K HN 1.114 nan 8.250 nan 0.000 0.458 159 N N -1.935 116.751 118.700 -0.023 0.000 2.771 159 N HA -0.103 4.637 4.740 -0.000 0.000 0.249 159 N C 0.119 175.598 175.510 -0.052 0.000 1.069 159 N CA 1.584 54.626 53.050 -0.012 0.000 0.688 159 N CB -1.438 37.065 38.487 0.027 0.000 0.928 159 N HN 1.014 nan 8.380 nan 0.000 0.551 160 G N -1.004 107.689 108.800 -0.179 0.000 2.512 160 G HA2 0.555 4.515 3.960 -0.000 0.000 0.186 160 G HA3 0.555 4.515 3.960 -0.000 0.000 0.186 160 G C -0.810 173.759 174.900 -0.552 0.000 1.189 160 G CA -0.246 44.559 45.100 -0.492 0.000 0.994 160 G HN 0.786 nan 8.290 nan 0.000 0.506 161 I N -2.241 117.926 120.570 -0.672 0.000 3.239 161 I HA 0.964 5.134 4.170 -0.000 0.000 0.314 161 I C -0.557 175.421 176.117 -0.232 0.000 1.126 161 I CA -1.104 59.914 61.300 -0.470 0.000 0.973 161 I CB 2.378 39.994 38.000 -0.640 0.000 1.252 161 I HN 0.835 nan 8.210 nan 0.000 0.463 162 K N 1.251 121.578 120.400 -0.121 0.000 2.555 162 K HA 0.981 5.301 4.320 -0.000 0.000 0.279 162 K C -1.572 175.046 176.600 0.029 0.000 0.986 162 K CA -0.084 56.194 56.287 -0.015 0.000 0.880 162 K CB 1.239 33.744 32.500 0.008 0.000 1.474 162 K HN 2.037 nan 8.250 nan 0.000 0.433 163 A N 1.043 123.912 122.820 0.083 0.000 2.605 163 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 163 A C -1.705 175.908 177.584 0.049 0.000 1.062 163 A CA -0.488 51.622 52.037 0.121 0.000 0.682 163 A CB 1.313 20.451 19.000 0.229 0.000 1.278 163 A HN 1.362 nan 8.150 nan 0.000 0.410 164 N N 0.040 118.715 118.700 -0.040 0.000 2.287 164 N HA 0.793 5.533 4.740 -0.000 0.000 0.289 164 N C -1.151 174.288 175.510 -0.118 0.000 1.066 164 N CA -0.389 52.400 53.050 -0.435 0.000 0.841 164 N CB 2.351 40.043 38.487 -1.324 0.000 1.599 164 N HN 1.006 nan 8.380 nan 0.000 0.476 165 F N -1.659 118.134 119.950 -0.262 0.000 2.693 165 F HA 0.550 5.077 4.527 -0.000 0.000 0.309 165 F C -1.415 174.289 175.800 -0.160 0.000 1.129 165 F CA -1.072 56.827 58.000 -0.169 0.000 0.948 165 F CB 1.532 40.444 39.000 -0.147 0.000 1.315 165 F HN 0.191 nan 8.300 nan 0.000 0.447 166 K N 3.050 123.438 120.400 -0.019 0.000 2.293 166 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 166 K C -0.957 175.560 176.600 -0.138 0.000 1.010 166 K CA -0.715 55.518 56.287 -0.091 0.000 0.875 166 K CB 1.435 33.913 32.500 -0.037 0.000 1.106 166 K HN 0.453 nan 8.250 nan 0.000 0.450 167 I N 3.737 124.109 120.570 -0.330 0.000 2.395 167 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 167 I C 0.490 176.353 176.117 -0.424 0.000 1.023 167 I CA -0.321 60.583 61.300 -0.660 0.000 1.350 167 I CB 0.878 38.446 38.000 -0.720 0.000 1.409 167 I HN 0.442 nan 8.210 nan 0.000 0.507 168 R N 5.911 126.329 120.500 -0.137 0.000 2.210 168 R HA 0.270 4.609 4.340 -0.000 0.000 0.338 168 R C -0.611 175.559 176.300 -0.217 0.000 1.062 168 R CA -0.513 55.541 56.100 -0.077 0.000 0.902 168 R CB 0.447 30.780 30.300 0.056 0.000 1.050 168 R HN 0.433 nan 8.270 nan 0.000 0.461 169 H N 2.454 121.518 119.070 -0.009 0.000 2.556 169 H HA 0.170 4.726 4.556 -0.000 0.000 0.310 169 H C -0.162 175.179 175.328 0.022 0.000 1.057 169 H CA -0.858 55.188 56.048 -0.005 0.000 1.264 169 H CB 0.842 30.646 29.762 0.069 0.000 1.404 169 H HN 0.372 nan 8.280 nan 0.000 0.462 170 N N 3.321 122.104 118.700 0.139 0.000 2.483 170 N HA 0.006 4.746 4.740 -0.000 0.000 0.264 170 N C 0.391 175.962 175.510 0.102 0.000 1.197 170 N CA -0.114 52.994 53.050 0.097 0.000 0.927 170 N CB 0.875 39.405 38.487 0.071 0.000 1.065 170 N HN 0.413 nan 8.380 nan 0.000 0.461 171 I N 1.414 122.032 120.570 0.080 0.000 2.488 171 I HA 0.119 4.289 4.170 -0.000 0.000 0.299 171 I C 1.697 177.848 176.117 0.057 0.000 0.984 171 I CA -0.432 60.907 61.300 0.066 0.000 1.250 171 I CB 0.812 38.844 38.000 0.055 0.000 1.389 171 I HN 0.546 nan 8.210 nan 0.000 0.488 172 E N 1.843 122.075 120.200 0.054 0.000 2.160 172 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 172 E C 1.004 177.628 176.600 0.040 0.000 0.991 172 E CA 1.539 57.969 56.400 0.050 0.000 0.810 172 E CB 0.081 29.809 29.700 0.047 0.000 0.742 172 E HN 0.712 nan 8.360 nan 0.000 0.466 173 D N -1.066 119.355 120.400 0.035 0.000 2.378 173 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 173 D C 1.300 177.616 176.300 0.028 0.000 1.012 173 D CA 1.034 55.050 54.000 0.028 0.000 0.905 173 D CB 0.168 40.983 40.800 0.024 0.000 0.895 173 D HN 0.272 nan 8.370 nan 0.000 0.532 174 G N -0.360 108.460 108.800 0.033 0.000 2.213 174 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 174 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 174 G C 0.532 175.450 174.900 0.030 0.000 0.992 174 G CA 0.441 45.559 45.100 0.030 0.000 0.632 174 G HN 0.812 nan 8.290 nan 0.000 0.511 175 S N -0.858 114.861 115.700 0.033 0.000 2.646 175 S HA 0.786 5.255 4.470 -0.000 0.000 0.273 175 S C 0.009 174.635 174.600 0.042 0.000 1.168 175 S CA 0.003 58.222 58.200 0.033 0.000 1.013 175 S CB 2.105 65.324 63.200 0.031 0.000 1.098 175 S HN 1.136 nan 8.310 nan 0.000 0.544 176 V N 1.286 121.226 119.914 0.043 0.000 2.531 176 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 176 V C -0.656 175.479 176.094 0.069 0.000 1.034 176 V CA -0.680 61.653 62.300 0.055 0.000 0.865 176 V CB 1.589 33.434 31.823 0.037 0.000 0.995 176 V HN 0.826 nan 8.190 nan 0.000 0.424 177 Q N 4.046 123.912 119.800 0.111 0.000 2.331 177 Q HA 0.518 4.858 4.340 -0.000 0.000 0.257 177 Q C -0.899 175.183 176.000 0.137 0.000 0.957 177 Q CA -0.340 55.547 55.803 0.140 0.000 0.923 177 Q CB 1.745 30.610 28.738 0.211 0.000 1.212 177 Q HN 0.641 nan 8.270 nan 0.000 0.443 178 L N 1.773 123.038 121.223 0.071 0.000 2.349 178 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 178 L C 0.165 177.017 176.870 -0.031 0.000 1.115 178 L CA -0.529 54.312 54.840 0.002 0.000 0.820 178 L CB 1.001 43.048 42.059 -0.021 0.000 1.135 178 L HN 0.533 nan 8.230 nan 0.000 0.445 179 A N 2.186 124.920 122.820 -0.144 0.000 2.291 179 A HA 0.373 4.693 4.320 -0.000 0.000 0.311 179 A C -0.864 176.567 177.584 -0.255 0.000 1.224 179 A CA -0.555 51.251 52.037 -0.385 0.000 0.821 179 A CB 0.750 19.436 19.000 -0.524 0.000 1.172 179 A HN 0.644 nan 8.150 nan 0.000 0.494 180 D N 1.736 121.961 120.400 -0.292 0.000 2.347 180 D HA 0.398 5.038 4.640 -0.000 0.000 0.235 180 D C -0.653 175.513 176.300 -0.224 0.000 1.149 180 D CA 0.331 54.229 54.000 -0.169 0.000 0.850 180 D CB 0.207 40.965 40.800 -0.070 0.000 1.061 180 D HN 0.542 nan 8.370 nan 0.000 0.487 181 H N 2.704 121.441 119.070 -0.555 0.000 2.467 181 H HA 0.355 4.911 4.556 -0.000 0.000 0.326 181 H C -0.796 174.184 175.328 -0.579 0.000 1.094 181 H CA -0.268 55.386 56.048 -0.657 0.000 1.253 181 H CB 0.592 29.529 29.762 -1.374 0.000 1.439 181 H HN 0.329 nan 8.280 nan 0.000 0.479 182 Y N 1.478 121.662 120.300 -0.195 0.000 2.331 182 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 182 Y C -0.064 175.829 175.900 -0.011 0.000 0.960 182 Y CA -0.583 57.467 58.100 -0.085 0.000 1.130 182 Y CB 1.749 40.169 38.460 -0.068 0.000 1.164 182 Y HN 0.559 nan 8.280 nan 0.000 0.458 183 Q N 4.006 123.882 119.800 0.127 0.000 2.356 183 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 183 Q C -1.654 174.435 176.000 0.149 0.000 1.058 183 Q CA -0.921 54.989 55.803 0.179 0.000 0.802 183 Q CB 1.830 30.739 28.738 0.286 0.000 1.303 183 Q HN 0.755 nan 8.270 nan 0.000 0.444 184 Q N 2.189 122.071 119.800 0.138 0.000 2.394 184 Q HA 0.587 4.927 4.340 -0.000 0.000 0.273 184 Q C -1.346 174.721 176.000 0.112 0.000 1.089 184 Q CA -1.073 54.783 55.803 0.089 0.000 0.812 184 Q CB 1.823 30.602 28.738 0.069 0.000 1.353 184 Q HN 0.473 nan 8.270 nan 0.000 0.438 185 N N 0.607 119.323 118.700 0.028 0.000 2.296 185 N HA 0.520 5.260 4.740 -0.000 0.000 0.294 185 N C -1.536 173.992 175.510 0.030 0.000 1.033 185 N CA -0.441 52.664 53.050 0.091 0.000 0.839 185 N CB 2.299 40.807 38.487 0.036 0.000 1.395 185 N HN 0.518 nan 8.380 nan 0.000 0.479 186 T N 0.696 115.377 114.554 0.210 0.000 2.863 186 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 186 T C -2.756 172.173 174.700 0.381 0.000 1.009 186 T CA -1.576 60.657 62.100 0.221 0.000 0.989 186 T CB 1.946 70.903 68.868 0.150 0.000 1.004 186 T HN 0.247 nan 8.240 nan 0.000 0.455 187 P HA 0.236 nan 4.420 nan 0.000 0.268 187 P C 0.382 177.803 177.300 0.202 0.000 1.208 187 P CA -0.190 63.087 63.100 0.294 0.000 0.777 187 P CB 0.981 32.813 31.700 0.219 0.000 0.875 188 I N 0.249 120.918 120.570 0.165 0.000 2.703 188 I HA 0.025 4.195 4.170 -0.000 0.000 0.259 188 I C 1.715 177.884 176.117 0.087 0.000 1.151 188 I CA 0.653 62.023 61.300 0.116 0.000 1.470 188 I CB -0.462 37.596 38.000 0.097 0.000 1.112 188 I HN 0.419 nan 8.210 nan 0.000 0.437 194 L N 4.800 126.063 121.223 0.067 0.000 2.278 194 L HA 0.863 5.203 4.340 -0.000 0.000 0.287 194 L C 0.238 177.168 176.870 0.099 0.000 1.072 194 L CA -0.764 54.107 54.840 0.051 0.000 0.819 194 L CB 0.365 nan 42.059 nan 0.000 1.176 194 L HN 0.776 nan 8.230 nan 0.000 0.435 195 L N 6.166 127.433 121.223 0.073 0.000 2.369 195 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 195 L C -1.626 175.302 176.870 0.096 0.000 1.108 195 L CA -1.560 53.312 54.840 0.053 0.000 0.852 195 L CB 1.016 43.084 42.059 0.015 0.000 1.169 195 L HN 0.641 nan 8.230 nan 0.000 0.452 196 P HA 0.201 nan 4.420 nan 0.000 0.277 196 P C -0.770 176.620 177.300 0.150 0.000 1.240 196 P CA -0.611 62.632 63.100 0.239 0.000 0.798 196 P CB 1.170 33.053 31.700 0.306 0.000 0.979 197 D N 0.947 121.401 120.400 0.089 0.000 2.361 197 D HA 0.059 4.699 4.640 -0.000 0.000 0.239 197 D C 0.354 176.667 176.300 0.021 0.000 1.200 197 D CA 0.286 54.267 54.000 -0.031 0.000 0.915 197 D CB 0.066 40.765 40.800 -0.168 0.000 1.170 197 D HN 0.268 nan 8.370 nan 0.000 0.444 198 N N 1.538 120.262 118.700 0.040 0.000 2.412 198 N HA 0.050 4.790 4.740 -0.000 0.000 0.258 198 N C 0.060 175.664 175.510 0.156 0.000 1.236 198 N CA 0.613 53.716 53.050 0.088 0.000 0.882 198 N CB 0.140 38.677 38.487 0.085 0.000 1.066 198 N HN 0.456 nan 8.380 nan 0.000 0.465 199 H N -0.857 118.236 119.070 0.038 0.000 2.887 199 H HA 0.334 4.890 4.556 -0.000 0.000 0.290 199 H C -1.409 173.925 175.328 0.010 0.000 1.429 199 H CA -0.895 55.149 56.048 -0.007 0.000 1.137 199 H CB 0.507 30.185 29.762 -0.139 0.000 1.824 199 H HN 0.530 nan 8.280 nan 0.000 0.520 200 Y N -0.164 119.981 120.300 -0.257 0.000 2.605 200 Y HA 0.703 5.253 4.550 -0.000 0.000 0.343 200 Y C -1.554 174.178 175.900 -0.279 0.000 1.036 200 Y CA -1.488 56.313 58.100 -0.499 0.000 1.065 200 Y CB 1.626 39.419 38.460 -1.112 0.000 1.288 200 Y HN 0.499 nan 8.280 nan 0.000 0.481 201 L N 2.899 124.040 121.223 -0.137 0.000 2.287 201 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 201 L C 0.093 176.980 176.870 0.029 0.000 1.022 201 L CA -0.907 53.837 54.840 -0.159 0.000 0.814 201 L CB 1.789 43.770 42.059 -0.131 0.000 1.217 201 L HN 0.828 nan 8.230 nan 0.000 0.420 202 S N 3.614 119.296 115.700 -0.030 0.000 2.422 202 S HA 0.234 4.704 4.470 -0.000 0.000 0.283 202 S C -0.264 174.351 174.600 0.025 0.000 1.163 202 S CA -0.435 57.822 58.200 0.096 0.000 1.054 202 S CB -0.134 63.124 63.200 0.096 0.000 0.967 202 S HN 0.466 nan 8.310 nan 0.000 0.499 203 H N 3.917 123.006 119.070 0.033 0.000 2.463 203 H HA 0.440 4.996 4.556 -0.000 0.000 0.332 203 H C -0.278 175.119 175.328 0.116 0.000 1.127 203 H CA -0.580 55.504 56.048 0.060 0.000 1.238 203 H CB 1.417 31.203 29.762 0.040 0.000 1.478 203 H HN 0.656 nan 8.280 nan 0.000 0.499 204 Q N 1.246 121.200 119.800 0.258 0.000 2.379 204 Q HA 0.477 4.817 4.340 -0.000 0.000 0.278 204 Q C -1.242 174.894 176.000 0.227 0.000 1.068 204 Q CA -0.801 55.144 55.803 0.236 0.000 0.816 204 Q CB 2.955 31.813 28.738 0.199 0.000 1.387 204 Q HN 0.559 nan 8.270 nan 0.000 0.413 205 S N 0.314 116.144 115.700 0.216 0.000 2.537 205 S HA 0.869 5.339 4.470 -0.000 0.000 0.270 205 S C -1.691 172.987 174.600 0.130 0.000 1.142 205 S CA -0.805 57.470 58.200 0.124 0.000 0.870 205 S CB 1.932 65.123 63.200 -0.015 0.000 1.112 205 S HN 0.668 nan 8.310 nan 0.000 0.466 206 A N 2.287 125.145 122.820 0.063 0.000 2.427 206 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 206 A C -1.415 176.160 177.584 -0.014 0.000 1.036 206 A CA -0.633 51.435 52.037 0.052 0.000 0.701 206 A CB 0.769 19.812 19.000 0.070 0.000 1.250 206 A HN 0.700 nan 8.150 nan 0.000 0.412 207 L N 1.471 122.642 121.223 -0.086 0.000 2.334 207 L HA 0.846 5.186 4.340 -0.000 0.000 0.276 207 L C 0.429 177.250 176.870 -0.082 0.000 1.014 207 L CA -0.515 54.202 54.840 -0.205 0.000 0.815 207 L CB 1.894 43.560 42.059 -0.656 0.000 1.268 207 L HN 0.697 nan 8.230 nan 0.000 0.428 208 S N 1.171 116.924 115.700 0.088 0.000 2.794 208 S HA 0.678 5.148 4.470 -0.000 0.000 0.299 208 S C -1.483 173.248 174.600 0.219 0.000 1.179 208 S CA -0.757 57.565 58.200 0.203 0.000 0.838 208 S CB 1.965 65.225 63.200 0.100 0.000 1.206 208 S HN 0.511 nan 8.310 nan 0.000 0.523 209 K N 1.420 121.906 120.400 0.142 0.000 2.443 209 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 209 K C -1.836 174.894 176.600 0.216 0.000 0.972 209 K CA -0.754 55.617 56.287 0.140 0.000 0.833 209 K CB 1.607 34.093 32.500 -0.024 0.000 1.317 209 K HN 0.664 nan 8.250 nan 0.000 0.441 210 D N 2.266 122.887 120.400 0.368 0.000 2.347 210 D HA 0.213 4.853 4.640 -0.000 0.000 0.235 210 D C -1.830 174.506 176.300 0.060 0.000 1.149 210 D CA -2.185 51.860 54.000 0.075 0.000 0.850 210 D CB 1.412 42.144 40.800 -0.113 0.000 1.061 210 D HN 0.024 nan 8.370 nan 0.000 0.487 211 P HA -0.068 nan 4.420 nan 0.000 0.221 211 P C 0.480 177.785 177.300 0.009 0.000 1.145 211 P CA 0.718 63.838 63.100 0.032 0.000 0.795 211 P CB 0.319 32.030 31.700 0.019 0.000 0.775 212 N N -0.924 117.763 118.700 -0.021 0.000 2.280 212 N HA -0.005 4.735 4.740 -0.000 0.000 0.192 212 N C 0.311 175.779 175.510 -0.069 0.000 1.109 212 N CA 0.352 53.380 53.050 -0.038 0.000 0.855 212 N CB -0.069 38.393 38.487 -0.042 0.000 0.974 212 N HN 0.189 nan 8.380 nan 0.000 0.482 213 E N 0.411 120.539 120.200 -0.121 0.000 2.146 213 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 213 E C 0.394 176.946 176.600 -0.080 0.000 0.989 213 E CA -0.157 56.111 56.400 -0.221 0.000 0.799 213 E CB 0.841 30.154 29.700 -0.645 0.000 1.088 213 E HN -0.274 nan 8.360 nan 0.000 0.397 214 K N 3.196 123.575 120.400 -0.034 0.000 2.323 214 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 214 K C 0.524 177.166 176.600 0.070 0.000 1.043 214 K CA 0.138 56.441 56.287 0.026 0.000 0.997 214 K CB -0.210 32.296 32.500 0.009 0.000 0.807 214 K HN 0.500 nan 8.250 nan 0.000 0.497 215 R N 1.703 122.242 120.500 0.065 0.000 2.784 215 R HA 0.077 4.417 4.340 -0.000 0.000 0.266 215 R C -0.068 176.384 176.300 0.253 0.000 1.044 215 R CA -0.140 56.033 56.100 0.122 0.000 1.151 215 R CB 0.130 30.482 30.300 0.088 0.000 1.037 215 R HN 0.127 nan 8.270 nan 0.000 0.478 216 D N 2.022 122.580 120.400 0.264 0.000 2.343 216 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 216 D C -0.555 176.062 176.300 0.529 0.000 1.187 216 D CA 0.401 54.620 54.000 0.365 0.000 0.875 216 D CB 0.383 41.382 40.800 0.331 0.000 1.136 216 D HN 0.528 nan 8.370 nan 0.000 0.469 217 H N 1.641 120.794 119.070 0.138 0.000 2.990 217 H HA 0.530 5.086 4.556 -0.000 0.000 0.336 217 H C -1.656 173.100 175.328 -0.954 0.000 1.306 217 H CA -1.131 54.741 56.048 -0.295 0.000 1.118 217 H CB 0.994 30.674 29.762 -0.136 0.000 1.856 217 H HN 0.420 nan 8.280 nan 0.000 0.538 218 M N 2.259 121.267 119.600 -0.988 0.000 2.378 218 M HA 0.449 4.929 4.480 -0.000 0.000 0.289 218 M C -2.025 174.208 176.300 -0.112 0.000 1.136 218 M CA -0.818 54.086 55.300 -0.660 0.000 0.917 218 M CB 2.225 34.355 32.600 -0.783 0.000 1.669 218 M HN 0.393 nan 8.290 nan 0.000 0.461 219 V N 5.092 125.005 119.914 -0.001 0.000 2.394 219 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 219 V C -1.002 175.115 176.094 0.038 0.000 1.031 219 V CA -0.695 61.619 62.300 0.023 0.000 0.881 219 V CB 1.497 33.343 31.823 0.039 0.000 0.982 219 V HN 0.732 nan 8.190 nan 0.000 0.451 220 L N 6.781 128.031 121.223 0.044 0.000 2.381 220 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 220 L C -1.143 175.719 176.870 -0.014 0.000 0.988 220 L CA -0.191 54.682 54.840 0.055 0.000 0.824 220 L CB 1.589 43.777 42.059 0.215 0.000 1.263 220 L HN 0.491 nan 8.230 nan 0.000 0.410 221 L N 4.654 125.856 121.223 -0.035 0.000 2.346 221 L HA 0.677 5.016 4.340 -0.000 0.000 0.276 221 L C -0.399 176.413 176.870 -0.097 0.000 1.006 221 L CA -0.124 54.659 54.840 -0.094 0.000 0.817 221 L CB 2.018 44.028 42.059 -0.082 0.000 1.272 221 L HN 0.594 nan 8.230 nan 0.000 0.421 222 E N 2.077 122.146 120.200 -0.218 0.000 2.383 222 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 222 E C -1.704 174.659 176.600 -0.394 0.000 0.918 222 E CA -0.631 55.683 56.400 -0.142 0.000 0.764 222 E CB 2.718 32.391 29.700 -0.044 0.000 1.252 222 E HN 0.183 nan 8.360 nan 0.000 0.449 223 F N 0.764 120.730 119.950 0.027 0.000 2.518 223 F HA 0.406 4.933 4.527 -0.000 0.000 0.323 223 F C -0.486 175.289 175.800 -0.041 0.000 1.129 223 F CA -0.763 57.242 58.000 0.009 0.000 0.920 223 F CB 1.861 40.873 39.000 0.019 0.000 1.160 223 F HN 0.079 nan 8.300 nan 0.000 0.440 224 V N 2.074 122.027 119.914 0.065 0.000 2.525 224 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 224 V C -0.542 175.480 176.094 -0.119 0.000 1.034 224 V CA -0.786 61.411 62.300 -0.172 0.000 0.863 224 V CB 1.904 33.498 31.823 -0.382 0.000 0.999 224 V HN 0.805 nan 8.190 nan 0.000 0.423 225 T N 1.593 116.053 114.554 -0.156 0.000 2.861 225 T HA 0.854 5.204 4.350 -0.000 0.000 0.287 225 T C -0.171 174.325 174.700 -0.340 0.000 1.003 225 T CA -0.442 61.544 62.100 -0.189 0.000 0.977 225 T CB 1.946 70.745 68.868 -0.115 0.000 0.996 225 T HN 1.027 nan 8.240 nan 0.000 0.448 226 A N 1.999 124.518 122.820 -0.502 0.000 2.354 226 A HA 0.889 5.209 4.320 -0.000 0.000 0.269 226 A C 0.466 177.707 177.584 -0.572 0.000 1.109 226 A CA -0.162 51.461 52.037 -0.691 0.000 0.800 226 A CB -0.055 18.104 19.000 -1.401 0.000 1.045 226 A HN 1.740 nan 8.150 nan 0.000 0.489 227 A N 0.113 122.513 122.820 -0.701 0.000 2.529 227 A HA 0.827 5.147 4.320 -0.000 0.000 0.296 227 A C 0.593 177.806 177.584 -0.617 0.000 1.205 227 A CA -0.041 51.621 52.037 -0.625 0.000 0.671 227 A CB 0.136 18.766 19.000 -0.617 0.000 1.301 227 A HN 2.600 nan 8.150 nan 0.000 0.450 228 G N -1.498 107.154 108.800 -0.248 0.000 2.184 228 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.206 228 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.206 228 G C -0.140 174.818 174.900 0.097 0.000 0.995 228 G CA 0.199 45.339 45.100 0.066 0.000 0.651 228 G HN 1.118 nan 8.290 nan 0.000 0.511 229 I N 2.352 122.955 120.570 0.054 0.000 2.466 229 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 229 I C 1.074 177.321 176.117 0.217 0.000 1.026 229 I CA -0.548 60.816 61.300 0.107 0.000 1.078 229 I CB 1.963 39.992 38.000 0.048 0.000 1.249 229 I HN 0.229 nan 8.210 nan 0.000 0.429 230 T N 0.000 114.639 114.554 0.141 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.139 62.100 0.066 0.000 1.349 230 T CB 0.000 68.888 68.868 0.033 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658