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 2fl1_1_B DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.625 174.600 0.042 0.000 1.055 4 S CA 0.000 58.229 58.200 0.048 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 A N 1.477 124.354 122.820 0.095 0.000 2.305 5 A HA 0.697 5.019 4.320 0.002 0.000 0.322 5 A C 0.665 178.340 177.584 0.152 0.000 1.187 5 A CA -0.009 52.051 52.037 0.039 0.000 0.825 5 A CB 0.065 19.089 19.000 0.041 0.000 1.164 5 A HN 0.499 nan 8.150 nan 0.000 0.498 6 H N 0.974 120.088 119.070 0.074 0.000 2.958 6 H HA -0.236 4.321 4.556 0.002 0.000 0.274 6 H C 1.356 176.714 175.328 0.050 0.000 1.184 6 H CA 1.741 57.819 56.048 0.049 0.000 1.143 6 H CB -1.413 28.371 29.762 0.037 0.000 1.297 6 H HN 2.184 nan 8.280 nan 0.000 0.356 7 G N -0.533 108.344 108.800 0.128 0.000 2.143 7 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 7 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 7 G C 0.219 175.185 174.900 0.111 0.000 0.981 7 G CA 0.453 45.614 45.100 0.103 0.000 0.665 7 G HN 0.431 nan 8.290 nan 0.000 0.528 8 L N 0.048 121.365 121.223 0.157 0.000 2.334 8 L HA 0.820 5.161 4.340 0.002 0.000 0.272 8 L C 0.442 177.474 176.870 0.270 0.000 1.020 8 L CA -0.854 54.070 54.840 0.139 0.000 0.812 8 L CB 2.158 44.217 42.059 -0.000 0.000 1.264 8 L HN 0.099 nan 8.230 nan 0.000 0.439 9 T N -1.335 113.360 114.554 0.236 0.000 2.916 9 T HA 0.183 4.534 4.350 0.002 0.000 0.292 9 T C -0.001 174.911 174.700 0.353 0.000 1.055 9 T CA -0.479 61.791 62.100 0.283 0.000 1.009 9 T CB 1.690 70.656 68.868 0.162 0.000 1.118 9 T HN 0.722 nan 8.240 nan 0.000 0.497 10 D N 0.135 120.747 120.400 0.353 0.000 2.352 10 D HA 0.005 4.646 4.640 0.002 0.000 0.232 10 D C 0.090 176.533 176.300 0.238 0.000 1.055 10 D CA 0.258 54.476 54.000 0.364 0.000 0.891 10 D CB 0.287 41.248 40.800 0.269 0.000 0.897 10 D HN 0.451 nan 8.370 nan 0.000 0.529 11 D N 0.228 120.745 120.400 0.195 0.000 2.319 11 D HA 0.175 4.817 4.640 0.002 0.000 0.237 11 D C -0.930 175.460 176.300 0.151 0.000 1.353 11 D CA -0.306 53.794 54.000 0.166 0.000 0.992 11 D CB 0.452 41.325 40.800 0.123 0.000 1.368 11 D HN -0.024 nan 8.370 nan 0.000 0.564 12 M N 0.680 120.389 119.600 0.183 0.000 2.761 12 M HA 0.438 4.919 4.480 0.002 0.000 0.305 12 M C 0.179 176.570 176.300 0.153 0.000 1.235 12 M CA -0.777 54.620 55.300 0.161 0.000 0.850 12 M CB 2.387 35.088 32.600 0.170 0.000 1.744 12 M HN 0.241 nan 8.290 nan 0.000 0.480 13 T N -0.759 113.852 114.554 0.096 0.000 2.908 13 T HA 0.859 5.210 4.350 0.002 0.000 0.290 13 T C -0.774 173.900 174.700 -0.042 0.000 1.034 13 T CA -0.905 61.203 62.100 0.014 0.000 1.010 13 T CB 1.630 70.471 68.868 -0.045 0.000 1.068 13 T HN 0.492 nan 8.240 nan 0.000 0.481 14 M N 1.612 121.110 119.600 -0.170 0.000 2.644 14 M HA 0.532 5.013 4.480 0.002 0.000 0.304 14 M C -0.781 175.163 176.300 -0.593 0.000 1.215 14 M CA -0.616 54.492 55.300 -0.320 0.000 0.871 14 M CB 2.127 34.492 32.600 -0.391 0.000 1.740 14 M HN 0.632 nan 8.290 nan 0.000 0.464 15 H N 1.110 119.964 119.070 -0.359 0.000 2.689 15 H HA 0.560 5.117 4.556 0.002 0.000 0.346 15 H C -1.642 173.451 175.328 -0.392 0.000 1.037 15 H CA -0.419 55.529 56.048 -0.167 0.000 1.234 15 H CB 1.131 30.985 29.762 0.152 0.000 1.572 15 H HN 0.506 nan 8.280 nan 0.000 0.524 16 F N 1.439 121.526 119.950 0.227 0.000 2.507 16 F HA 0.566 5.094 4.527 0.002 0.000 0.327 16 F C 0.503 176.403 175.800 0.168 0.000 1.068 16 F CA -0.845 57.265 58.000 0.182 0.000 0.965 16 F CB 1.999 41.163 39.000 0.275 0.000 1.192 16 F HN 0.244 nan 8.300 nan 0.000 0.476 17 R N 3.234 123.922 120.500 0.313 0.000 2.585 17 R HA 0.474 4.815 4.340 0.002 0.000 0.288 17 R C -1.896 174.517 176.300 0.189 0.000 1.194 17 R CA -0.440 55.801 56.100 0.236 0.000 1.006 17 R CB 1.386 31.808 30.300 0.203 0.000 1.229 17 R HN 0.900 nan 8.270 nan 0.000 0.412 18 M N 3.180 122.922 119.600 0.237 0.000 2.465 18 M HA 0.487 4.969 4.480 0.002 0.000 0.316 18 M C -1.392 174.953 176.300 0.075 0.000 1.121 18 M CA -0.417 54.977 55.300 0.157 0.000 0.934 18 M CB 2.207 34.976 32.600 0.282 0.000 1.692 18 M HN 0.635 nan 8.290 nan 0.000 0.444 19 E N 2.112 122.267 120.200 -0.075 0.000 2.222 19 E HA 0.770 5.121 4.350 0.002 0.000 0.267 19 E C -0.840 175.473 176.600 -0.477 0.000 0.884 19 E CA -0.724 55.551 56.400 -0.208 0.000 0.764 19 E CB 2.528 32.167 29.700 -0.102 0.000 1.169 19 E HN 0.924 nan 8.360 nan 0.000 0.413 20 G N 0.352 108.625 108.800 -0.878 0.000 2.645 20 G HA2 0.523 4.484 3.960 0.002 0.000 0.292 20 G HA3 0.523 4.484 3.960 0.002 0.000 0.292 20 G C -1.718 172.770 174.900 -0.686 0.000 1.415 20 G CA -0.453 44.029 45.100 -1.030 0.000 0.785 20 G HN 0.590 nan 8.290 nan 0.000 0.483 21 C N 0.412 119.688 119.300 -0.040 0.000 2.928 21 C HA 0.607 5.068 4.460 0.002 0.000 0.396 21 C C -1.138 174.105 174.990 0.421 0.000 1.052 21 C CA -0.368 58.829 59.018 0.298 0.000 1.251 21 C CB 0.110 28.023 27.740 0.288 0.000 1.684 21 C HN 0.713 nan 8.230 nan 0.000 0.501 22 V N 6.434 126.628 119.914 0.467 0.000 2.384 22 V HA 0.475 4.596 4.120 0.002 0.000 0.287 22 V C 0.038 176.309 176.094 0.295 0.000 1.020 22 V CA 0.028 62.496 62.300 0.280 0.000 0.850 22 V CB 1.546 33.263 31.823 -0.178 0.000 0.987 22 V HN 0.957 nan 8.190 nan 0.000 0.436 23 D N 4.648 125.191 120.400 0.238 0.000 2.697 23 D HA -0.211 4.430 4.640 0.002 0.000 0.235 23 D C 1.361 177.787 176.300 0.211 0.000 1.167 23 D CA 1.640 55.762 54.000 0.203 0.000 0.656 23 D CB -0.855 40.076 40.800 0.218 0.000 1.025 23 D HN 1.356 nan 8.370 nan 0.000 0.419 24 G N -0.015 108.903 108.800 0.197 0.000 2.267 24 G HA2 -0.384 3.577 3.960 0.002 0.000 0.257 24 G HA3 -0.384 3.577 3.960 0.002 0.000 0.257 24 G C 0.194 175.231 174.900 0.228 0.000 0.998 24 G CA 0.660 45.866 45.100 0.176 0.000 0.620 24 G HN 0.739 nan 8.290 nan 0.000 0.529 25 H N 1.961 121.171 119.070 0.233 0.000 2.782 25 H HA 0.608 5.165 4.556 0.002 0.000 0.285 25 H C 0.704 176.261 175.328 0.381 0.000 1.093 25 H CA -0.166 56.053 56.048 0.284 0.000 1.410 25 H CB 0.317 30.277 29.762 0.329 0.000 1.439 25 H HN 0.296 nan 8.280 nan 0.000 0.469 26 K N 4.690 125.026 120.400 -0.107 0.000 2.154 26 K HA 0.308 4.629 4.320 0.002 0.000 0.264 26 K C -0.914 175.720 176.600 0.057 0.000 1.008 26 K CA -0.392 55.886 56.287 -0.016 0.000 0.937 26 K CB 0.899 33.371 32.500 -0.048 0.000 1.002 26 K HN 0.547 nan 8.250 nan 0.000 0.469 27 F N -2.387 117.601 119.950 0.064 0.000 2.719 27 F HA 0.555 5.083 4.527 0.002 0.000 0.309 27 F C -1.632 174.241 175.800 0.122 0.000 1.138 27 F CA -1.265 56.802 58.000 0.112 0.000 0.943 27 F CB 0.938 40.086 39.000 0.245 0.000 1.304 27 F HN 0.101 nan 8.300 nan 0.000 0.445 28 V N 3.307 123.411 119.914 0.318 0.000 2.623 28 V HA 0.537 4.658 4.120 0.002 0.000 0.304 28 V C -0.540 175.730 176.094 0.293 0.000 1.054 28 V CA -0.616 61.808 62.300 0.207 0.000 0.882 28 V CB 1.809 33.699 31.823 0.112 0.000 1.002 28 V HN 0.768 nan 8.190 nan 0.000 0.424 29 I N 3.797 124.555 120.570 0.312 0.000 2.530 29 I HA 0.599 4.770 4.170 0.002 0.000 0.297 29 I C -0.221 176.009 176.117 0.189 0.000 1.011 29 I CA -0.411 61.035 61.300 0.243 0.000 1.107 29 I CB 2.218 40.413 38.000 0.324 0.000 1.285 29 I HN 0.717 nan 8.210 nan 0.000 0.436 30 E N 3.733 123.990 120.200 0.095 0.000 2.336 30 E HA 0.823 5.174 4.350 0.002 0.000 0.267 30 E C -1.018 175.618 176.600 0.060 0.000 0.906 30 E CA -0.673 55.801 56.400 0.125 0.000 0.781 30 E CB 2.808 32.572 29.700 0.106 0.000 1.261 30 E HN 0.789 nan 8.360 nan 0.000 0.436 31 G N 1.339 110.246 108.800 0.178 0.000 2.349 31 G HA2 0.368 4.329 3.960 0.002 0.000 0.294 31 G HA3 0.368 4.329 3.960 0.002 0.000 0.294 31 G C -1.812 173.302 174.900 0.356 0.000 1.380 31 G CA -0.491 44.699 45.100 0.150 0.000 0.811 31 G HN 0.774 nan 8.290 nan 0.000 0.519 32 N N -1.811 117.054 118.700 0.275 0.000 2.853 32 N HA 0.876 5.618 4.740 0.002 0.000 0.258 32 N C -0.136 175.502 175.510 0.213 0.000 1.444 32 N CA -0.141 53.023 53.050 0.191 0.000 0.837 32 N CB 1.849 40.364 38.487 0.047 0.000 1.489 32 N HN 1.598 nan 8.380 nan 0.000 0.529 33 G N -1.014 107.850 108.800 0.106 0.000 2.441 33 G HA2 0.468 4.429 3.960 0.002 0.000 0.294 33 G HA3 0.468 4.429 3.960 0.002 0.000 0.294 33 G C -2.225 172.709 174.900 0.056 0.000 1.393 33 G CA -0.864 44.316 45.100 0.133 0.000 0.796 33 G HN 1.071 nan 8.290 nan 0.000 0.494 34 N N -0.981 117.779 118.700 0.099 0.000 2.525 34 N HA 0.802 5.543 4.740 0.002 0.000 0.270 34 N C -0.265 175.351 175.510 0.176 0.000 1.321 34 N CA -0.127 52.993 53.050 0.116 0.000 0.797 34 N CB 2.092 40.630 38.487 0.085 0.000 1.529 34 N HN 1.753 nan 8.380 nan 0.000 0.491 35 G N -0.202 108.741 108.800 0.239 0.000 2.349 35 G HA2 0.194 4.155 3.960 0.002 0.000 0.294 35 G HA3 0.194 4.155 3.960 0.002 0.000 0.294 35 G C -2.078 173.103 174.900 0.469 0.000 1.380 35 G CA -0.684 44.593 45.100 0.296 0.000 0.811 35 G HN 0.646 nan 8.290 nan 0.000 0.519 36 N N 1.130 120.093 118.700 0.438 0.000 2.626 36 N HA 0.408 5.150 4.740 0.002 0.000 0.242 36 N C -1.149 174.529 175.510 0.280 0.000 1.005 36 N CA -2.381 50.870 53.050 0.335 0.000 0.905 36 N CB 2.305 40.948 38.487 0.260 0.000 1.128 36 N HN 0.116 nan 8.380 nan 0.000 0.512 37 P HA -0.144 nan 4.420 nan 0.000 0.217 37 P C 0.901 177.991 177.300 -0.349 0.000 1.148 37 P CA 1.260 64.030 63.100 -0.551 0.000 0.828 37 P CB -0.000 31.095 31.700 -1.008 0.000 0.783 38 F N -0.014 119.960 119.950 0.040 0.000 2.748 38 F HA 0.077 4.605 4.527 0.001 0.000 0.299 38 F C 2.118 177.978 175.800 0.100 0.000 1.154 38 F CA 0.807 58.848 58.000 0.067 0.000 1.446 38 F CB -0.295 38.739 39.000 0.057 0.000 1.112 38 F HN -0.145 nan 8.300 nan 0.000 0.584 39 K N -0.244 120.306 120.400 0.251 0.000 2.438 39 K HA 0.234 4.555 4.320 0.002 0.000 0.205 39 K C 1.023 177.774 176.600 0.251 0.000 1.033 39 K CA 0.233 56.660 56.287 0.233 0.000 1.089 39 K CB 0.769 33.396 32.500 0.212 0.000 0.857 39 K HN 0.139 nan 8.250 nan 0.000 0.522 40 G N 3.454 112.389 108.800 0.225 0.000 2.390 40 G HA2 -0.328 3.633 3.960 0.002 0.000 0.299 40 G HA3 -0.328 3.633 3.960 0.002 0.000 0.299 40 G C -0.363 174.718 174.900 0.301 0.000 1.002 40 G CA 1.094 46.347 45.100 0.256 0.000 0.979 40 G HN 0.428 nan 8.290 nan 0.000 0.513 41 K N -0.960 119.580 120.400 0.234 0.000 2.427 41 K HA 0.742 5.063 4.320 0.002 0.000 0.252 41 K C -0.383 176.153 176.600 -0.106 0.000 0.931 41 K CA -1.059 55.205 56.287 -0.038 0.000 0.793 41 K CB 1.832 34.178 32.500 -0.256 0.000 1.211 41 K HN 0.543 nan 8.250 nan 0.000 0.426 42 Q N 1.889 121.436 119.800 -0.421 0.000 2.435 42 Q HA 0.438 4.779 4.340 0.002 0.000 0.282 42 Q C -1.693 173.950 176.000 -0.594 0.000 1.020 42 Q CA -0.982 54.491 55.803 -0.550 0.000 0.820 42 Q CB 1.348 29.421 28.738 -1.110 0.000 1.436 42 Q HN 0.540 nan 8.270 nan 0.000 0.395 43 F N 1.395 121.237 119.950 -0.180 0.000 2.458 43 F HA 0.609 5.136 4.527 -0.000 0.000 0.336 43 F C -0.318 175.411 175.800 -0.118 0.000 1.114 43 F CA -0.786 57.143 58.000 -0.118 0.000 0.987 43 F CB 1.661 40.615 39.000 -0.077 0.000 1.130 43 F HN 0.386 nan 8.300 nan 0.000 0.458 44 I N 3.771 124.329 120.570 -0.020 0.000 2.418 44 I HA 0.309 4.480 4.170 0.002 0.000 0.287 44 I C -0.917 175.063 176.117 -0.228 0.000 1.008 44 I CA -0.743 60.454 61.300 -0.172 0.000 1.104 44 I CB 1.461 39.198 38.000 -0.440 0.000 1.264 44 I HN 0.479 nan 8.210 nan 0.000 0.438 45 N N 8.084 126.666 118.700 -0.197 0.000 2.469 45 N HA 0.556 5.297 4.740 0.002 0.000 0.253 45 N C -0.981 174.298 175.510 -0.386 0.000 0.970 45 N CA -0.333 52.572 53.050 -0.242 0.000 0.940 45 N CB 2.027 40.447 38.487 -0.112 0.000 1.128 45 N HN 0.428 nan 8.380 nan 0.000 0.503 46 L N 0.732 121.549 121.223 -0.676 0.000 2.334 46 L HA 0.650 4.991 4.340 0.002 0.000 0.273 46 L C -0.179 176.233 176.870 -0.763 0.000 1.013 46 L CA -0.924 53.404 54.840 -0.852 0.000 0.816 46 L CB 2.189 43.389 42.059 -1.432 0.000 1.278 46 L HN 0.425 nan 8.230 nan 0.000 0.431 47 C N 2.112 121.111 119.300 -0.500 0.000 2.608 47 C HA 0.610 5.071 4.460 0.002 0.000 0.325 47 C C -0.382 174.509 174.990 -0.165 0.000 1.147 47 C CA -0.476 58.366 59.018 -0.293 0.000 1.359 47 C CB 1.452 29.106 27.740 -0.142 0.000 1.912 47 C HN 0.536 nan 8.230 nan 0.000 0.466 48 V N 8.198 128.073 119.914 -0.066 0.000 2.389 48 V HA 0.184 4.305 4.120 0.002 0.000 0.264 48 V C 1.147 177.280 176.094 0.065 0.000 1.049 48 V CA 0.289 62.624 62.300 0.058 0.000 0.932 48 V CB 0.712 32.604 31.823 0.116 0.000 1.011 48 V HN 0.831 nan 8.190 nan 0.000 0.475 49 I N 0.823 121.443 120.570 0.083 0.000 3.783 49 I HA 0.434 4.605 4.170 0.002 0.000 0.310 49 I C 0.474 176.643 176.117 0.087 0.000 1.274 49 I CA 0.448 61.791 61.300 0.072 0.000 1.294 49 I CB 0.301 38.340 38.000 0.065 0.000 1.051 49 I HN 0.505 nan 8.210 nan 0.000 0.435 50 E N 0.750 121.025 120.200 0.124 0.000 2.321 50 E HA 0.479 4.830 4.350 0.002 0.000 0.278 50 E C 0.030 176.737 176.600 0.178 0.000 0.902 50 E CA -0.236 56.238 56.400 0.123 0.000 0.758 50 E CB 2.029 31.789 29.700 0.100 0.000 1.213 50 E HN 0.235 nan 8.360 nan 0.000 0.426 51 G N 1.913 110.805 108.800 0.152 0.000 2.159 51 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 51 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 51 G C 0.436 175.525 174.900 0.315 0.000 0.977 51 G CA -0.086 45.149 45.100 0.226 0.000 0.652 51 G HN 0.725 nan 8.290 nan 0.000 0.531 52 G N 0.409 109.310 108.800 0.167 0.000 2.448 52 G HA2 0.703 4.664 3.960 0.002 0.000 0.285 52 G HA3 0.703 4.664 3.960 0.002 0.000 0.285 52 G C -1.101 173.828 174.900 0.049 0.000 1.176 52 G CA -0.357 44.791 45.100 0.080 0.000 0.852 52 G HN 0.344 nan 8.290 nan 0.000 0.530 53 P HA 0.221 nan 4.420 nan 0.000 0.274 53 P C -0.237 176.955 177.300 -0.181 0.000 1.231 53 P CA -0.391 62.660 63.100 -0.082 0.000 0.790 53 P CB 1.237 32.880 31.700 -0.095 0.000 0.951 54 L N 3.939 124.962 121.223 -0.334 0.000 2.410 54 L HA 0.134 4.475 4.340 0.002 0.000 0.273 54 L C -0.763 175.718 176.870 -0.648 0.000 1.152 54 L CA -1.402 53.040 54.840 -0.663 0.000 0.855 54 L CB 0.581 41.964 42.059 -1.127 0.000 1.129 54 L HN 0.340 nan 8.230 nan 0.000 0.463 55 P HA -0.059 nan 4.420 nan 0.000 0.236 55 P C -0.237 176.901 177.300 -0.270 0.000 1.177 55 P CA 0.667 63.544 63.100 -0.372 0.000 0.773 55 P CB 0.046 31.558 31.700 -0.313 0.000 0.878 56 F N -1.478 118.280 119.950 -0.320 0.000 2.556 56 F HA 0.690 5.218 4.527 0.002 0.000 0.327 56 F C 0.399 175.955 175.800 -0.407 0.000 1.059 56 F CA -2.041 55.729 58.000 -0.382 0.000 0.953 56 F CB 0.359 39.098 39.000 -0.435 0.000 1.227 56 F HN -0.369 nan 8.300 nan 0.000 0.478 57 S N 0.850 116.421 115.700 -0.215 0.000 2.525 57 S HA 0.055 4.526 4.470 0.002 0.000 0.285 57 S C 0.762 175.224 174.600 -0.230 0.000 1.283 57 S CA -0.335 57.693 58.200 -0.286 0.000 1.072 57 S CB 0.178 63.214 63.200 -0.273 0.000 0.867 57 S HN 0.712 nan 8.310 nan 0.000 0.492 58 E N 3.221 123.141 120.200 -0.468 0.000 2.418 58 E HA -0.055 4.296 4.350 0.002 0.000 0.197 58 E C 1.082 177.521 176.600 -0.268 0.000 1.026 58 E CA 0.641 56.726 56.400 -0.526 0.000 0.862 58 E CB -0.045 28.880 29.700 -1.292 0.000 0.799 58 E HN 0.603 nan 8.360 nan 0.000 0.518 59 D N 1.029 121.308 120.400 -0.202 0.000 2.265 59 D HA -0.137 4.504 4.640 0.002 0.000 0.208 59 D C 1.889 178.449 176.300 0.433 0.000 0.977 59 D CA 0.963 54.982 54.000 0.031 0.000 0.871 59 D CB -0.113 40.575 40.800 -0.186 0.000 0.925 59 D HN 0.467 nan 8.370 nan 0.000 0.485 60 I N -2.211 118.555 120.570 0.326 0.000 3.001 60 I HA -0.093 4.079 4.170 0.002 0.000 0.268 60 I C 1.767 178.175 176.117 0.485 0.000 1.267 60 I CA 0.716 62.396 61.300 0.634 0.000 1.472 60 I CB -0.193 38.052 38.000 0.407 0.000 1.089 60 I HN -0.111 nan 8.210 nan 0.000 0.468 61 L N 0.014 121.361 121.223 0.208 0.000 2.354 61 L HA 0.075 4.416 4.340 0.002 0.000 0.212 61 L C 2.595 179.751 176.870 0.477 0.000 1.091 61 L CA 0.248 55.136 54.840 0.080 0.000 0.828 61 L CB -0.482 41.640 42.059 0.104 0.000 0.973 61 L HN 0.147 nan 8.230 nan 0.000 0.461 62 S N 1.446 117.476 115.700 0.551 0.000 2.422 62 S HA -0.366 4.106 4.470 0.002 0.000 0.248 62 S C 1.996 176.855 174.600 0.432 0.000 1.069 62 S CA 2.011 60.533 58.200 0.537 0.000 1.214 62 S CB -0.596 62.926 63.200 0.536 0.000 1.122 62 S HN 0.531 nan 8.310 nan 0.000 0.432 63 A N 0.494 123.479 122.820 0.274 0.000 2.292 63 A HA 0.303 4.624 4.320 0.002 0.000 0.209 63 A C 1.849 179.539 177.584 0.176 0.000 1.209 63 A CA 1.253 53.360 52.037 0.116 0.000 0.746 63 A CB -0.709 18.282 19.000 -0.015 0.000 0.764 63 A HN 0.561 nan 8.150 nan 0.000 0.492 64 A N -1.415 121.590 122.820 0.308 0.000 2.220 64 A HA 0.540 4.861 4.320 0.002 0.000 0.211 64 A C 0.487 178.132 177.584 0.101 0.000 1.176 64 A CA -0.072 52.157 52.037 0.321 0.000 0.834 64 A CB -0.049 19.066 19.000 0.193 0.000 0.868 64 A HN 0.354 nan 8.150 nan 0.000 0.488 70 R N 1.579 122.090 120.500 0.017 0.000 2.357 70 R HA 0.102 4.443 4.340 0.002 0.000 0.202 70 R C 1.437 177.531 176.300 -0.343 0.000 1.047 70 R CA 0.098 55.878 56.100 -0.533 0.000 1.034 70 R CB -0.037 29.108 30.300 -1.925 0.000 0.875 70 R HN 0.565 nan 8.270 nan 0.000 0.473 71 L N -0.653 120.536 121.223 -0.058 0.000 2.109 71 L HA -0.049 4.292 4.340 0.002 0.000 0.207 71 L C 0.633 177.311 176.870 -0.320 0.000 1.086 71 L CA 0.986 55.721 54.840 -0.175 0.000 0.760 71 L CB -0.289 41.632 42.059 -0.230 0.000 0.910 71 L HN 0.018 nan 8.230 nan 0.000 0.437 72 F N 0.649 120.594 119.950 -0.008 0.000 2.659 72 F HA 0.141 4.669 4.527 0.002 0.000 0.360 72 F C 0.226 176.029 175.800 0.005 0.000 1.218 72 F CA 0.159 58.159 58.000 -0.001 0.000 1.317 72 F CB -0.275 38.741 39.000 0.026 0.000 1.697 72 F HN -0.175 nan 8.300 nan 0.000 0.637 73 T N 0.100 114.712 114.554 0.097 0.000 2.928 73 T HA 0.132 4.483 4.350 0.002 0.000 0.296 73 T C -0.669 174.119 174.700 0.147 0.000 1.000 73 T CA -0.844 61.315 62.100 0.098 0.000 0.989 73 T CB 1.791 70.738 68.868 0.133 0.000 1.005 73 T HN 0.313 nan 8.240 nan 0.000 0.442 74 E N 2.774 123.015 120.200 0.067 0.000 2.129 74 E HA 0.200 4.551 4.350 0.002 0.000 0.283 74 E C -1.208 175.401 176.600 0.016 0.000 1.080 74 E CA -0.358 56.099 56.400 0.095 0.000 0.867 74 E CB 0.411 30.155 29.700 0.073 0.000 1.056 74 E HN 0.521 nan 8.360 nan 0.000 0.404 75 Y N 5.047 125.367 120.300 0.033 0.000 2.335 75 Y HA 0.291 4.843 4.550 0.002 0.000 0.339 75 Y C -1.908 173.990 175.900 -0.004 0.000 0.987 75 Y CA -2.219 55.879 58.100 -0.003 0.000 1.140 75 Y CB 1.315 39.769 38.460 -0.010 0.000 1.173 75 Y HN 0.560 nan 8.280 nan 0.000 0.486 76 P HA 0.017 nan 4.420 nan 0.000 0.271 76 P C 0.474 177.803 177.300 0.049 0.000 1.218 76 P CA -0.248 62.867 63.100 0.024 0.000 0.780 76 P CB 0.847 32.526 31.700 -0.035 0.000 0.901 77 E N 1.492 121.713 120.200 0.035 0.000 2.171 77 E HA -0.179 4.172 4.350 0.002 0.000 0.197 77 E C 1.830 178.431 176.600 0.001 0.000 0.997 77 E CA 2.020 58.435 56.400 0.025 0.000 0.810 77 E CB -1.485 28.222 29.700 0.012 0.000 0.738 77 E HN 0.660 nan 8.360 nan 0.000 0.467 78 G N 1.074 109.863 108.800 -0.018 0.000 2.679 78 G HA2 0.104 4.065 3.960 0.002 0.000 0.212 78 G HA3 0.104 4.065 3.960 0.002 0.000 0.212 78 G C 0.811 175.669 174.900 -0.070 0.000 1.137 78 G CA -0.019 45.055 45.100 -0.044 0.000 0.787 78 G HN 0.181 nan 8.290 nan 0.000 0.534 79 I N 0.892 121.430 120.570 -0.053 0.000 2.433 79 I HA 0.220 4.391 4.170 0.002 0.000 0.292 79 I C -0.306 175.786 176.117 -0.042 0.000 1.001 79 I CA -1.069 60.174 61.300 -0.094 0.000 1.119 79 I CB 2.635 40.539 38.000 -0.159 0.000 1.289 79 I HN -0.322 nan 8.210 nan 0.000 0.438 80 V N 4.675 124.518 119.914 -0.120 0.000 2.540 80 V HA -0.061 4.060 4.120 0.002 0.000 0.297 80 V C 0.453 176.356 176.094 -0.319 0.000 1.024 80 V CA 0.261 62.470 62.300 -0.151 0.000 1.105 80 V CB 0.528 32.281 31.823 -0.118 0.000 0.938 80 V HN 0.675 nan 8.190 nan 0.000 0.482 81 D N 3.836 123.983 120.400 -0.421 0.000 2.522 81 D HA 0.043 4.685 4.640 0.002 0.000 0.218 81 D C 0.776 176.737 176.300 -0.565 0.000 1.149 81 D CA -0.318 53.194 54.000 -0.814 0.000 0.981 81 D CB 0.207 40.661 40.800 -0.577 0.000 1.041 81 D HN 0.621 nan 8.370 nan 0.000 0.518 82 Y N 3.059 122.925 120.300 -0.723 0.000 2.241 82 Y HA -0.299 4.252 4.550 0.002 0.000 0.286 82 Y C 1.009 176.444 175.900 -0.774 0.000 1.166 82 Y CA 1.838 59.508 58.100 -0.717 0.000 1.203 82 Y CB -0.128 37.814 38.460 -0.863 0.000 0.977 82 Y HN 0.298 nan 8.280 nan 0.000 0.529 83 F N -0.044 119.706 119.950 -0.334 0.000 2.118 83 F HA -0.052 4.477 4.527 0.002 0.000 0.293 83 F C 2.288 177.870 175.800 -0.364 0.000 1.102 83 F CA 1.352 59.118 58.000 -0.389 0.000 1.247 83 F CB -0.598 38.163 39.000 -0.399 0.000 1.017 83 F HN -0.270 nan 8.300 nan 0.000 0.475 84 K N 0.217 120.492 120.400 -0.208 0.000 2.280 84 K HA -0.130 4.192 4.320 0.002 0.000 0.202 84 K C 1.419 177.662 176.600 -0.595 0.000 1.047 84 K CA 0.983 57.101 56.287 -0.282 0.000 0.942 84 K CB -0.330 32.047 32.500 -0.204 0.000 0.739 84 K HN 0.163 nan 8.250 nan 0.000 0.457 85 N N 0.521 118.850 118.700 -0.619 0.000 2.396 85 N HA -0.092 4.650 4.740 0.002 0.000 0.180 85 N C 1.488 176.703 175.510 -0.493 0.000 1.028 85 N CA 1.164 53.777 53.050 -0.729 0.000 0.893 85 N CB 0.037 38.243 38.487 -0.467 0.000 0.967 85 N HN 0.164 nan 8.380 nan 0.000 0.440 86 S N -1.395 114.070 115.700 -0.393 0.000 2.631 86 S HA 0.168 4.639 4.470 0.002 0.000 0.217 86 S C 0.790 175.340 174.600 -0.083 0.000 0.958 86 S CA -0.596 57.467 58.200 -0.228 0.000 0.920 86 S CB -0.498 62.569 63.200 -0.223 0.000 0.776 86 S HN 0.070 nan 8.310 nan 0.000 0.517 87 C N 3.306 122.547 119.300 -0.097 0.000 2.362 87 C HA 0.500 4.961 4.460 0.002 0.000 0.363 87 C C -0.549 174.492 174.990 0.085 0.000 1.220 87 C CA -1.410 57.619 59.018 0.018 0.000 2.379 87 C CB 1.278 29.032 27.740 0.022 0.000 2.351 87 C HN 0.371 nan 8.230 nan 0.000 0.582 88 P HA 0.008 nan 4.420 nan 0.000 0.241 88 P C 0.992 178.336 177.300 0.073 0.000 1.191 88 P CA 1.063 64.211 63.100 0.079 0.000 0.771 88 P CB 0.028 31.774 31.700 0.076 0.000 0.929 89 A N 0.525 123.382 122.820 0.063 0.000 1.908 89 A HA 0.240 4.561 4.320 0.002 0.000 0.218 89 A C 1.355 178.988 177.584 0.082 0.000 1.181 89 A CA 1.721 53.794 52.037 0.061 0.000 0.627 89 A CB -1.455 17.572 19.000 0.046 0.000 0.818 89 A HN 0.452 nan 8.150 nan 0.000 0.445 90 G N -2.694 106.171 108.800 0.109 0.000 2.566 90 G HA2 0.181 4.142 3.960 0.002 0.000 0.599 90 G HA3 0.181 4.142 3.960 0.002 0.000 0.599 90 G C -0.387 174.667 174.900 0.257 0.000 1.292 90 G CA -0.050 45.162 45.100 0.187 0.000 0.922 90 G HN 1.867 nan 8.290 nan 0.000 0.514 91 Y N -2.038 118.350 120.300 0.148 0.000 2.669 91 Y HA 0.898 5.449 4.550 0.001 0.000 0.335 91 Y C 0.308 176.326 175.900 0.196 0.000 1.116 91 Y CA -0.338 57.880 58.100 0.196 0.000 1.081 91 Y CB 1.519 40.181 38.460 0.336 0.000 1.297 91 Y HN 1.406 nan 8.280 nan 0.000 0.484 92 T N -0.928 113.685 114.554 0.098 0.000 2.916 92 T HA 0.731 5.082 4.350 0.002 0.000 0.292 92 T C -1.311 173.442 174.700 0.089 0.000 1.064 92 T CA -0.651 61.348 62.100 -0.167 0.000 1.011 92 T CB 2.060 70.848 68.868 -0.134 0.000 1.152 92 T HN 1.209 nan 8.240 nan 0.000 0.510 93 W N 0.190 121.294 121.300 -0.326 0.000 3.118 93 W HA 0.593 5.254 4.660 0.002 0.000 0.328 93 W C -1.806 174.317 176.519 -0.660 0.000 1.239 93 W CA -0.889 56.292 57.345 -0.273 0.000 1.176 93 W CB 0.818 30.277 29.460 -0.003 0.000 1.433 93 W HN 0.728 nan 8.180 nan 0.000 0.562 94 H N 1.806 121.034 119.070 0.263 0.000 2.806 94 H HA 0.585 5.142 4.556 0.002 0.000 0.367 94 H C -0.986 174.468 175.328 0.210 0.000 1.136 94 H CA -0.736 55.390 56.048 0.130 0.000 1.178 94 H CB 3.433 33.205 29.762 0.018 0.000 1.718 94 H HN 0.460 nan 8.280 nan 0.000 0.540 95 R N 1.173 121.867 120.500 0.322 0.000 2.707 95 R HA 0.439 4.780 4.340 0.002 0.000 0.272 95 R C -1.306 175.102 176.300 0.181 0.000 1.011 95 R CA -0.609 55.612 56.100 0.202 0.000 0.893 95 R CB 1.863 32.283 30.300 0.201 0.000 1.233 95 R HN 0.752 nan 8.270 nan 0.000 0.464 96 S N 2.417 118.180 115.700 0.105 0.000 2.502 96 S HA 0.629 5.100 4.470 0.002 0.000 0.304 96 S C -1.019 173.683 174.600 0.171 0.000 1.097 96 S CA -0.747 57.535 58.200 0.138 0.000 1.045 96 S CB 1.053 64.280 63.200 0.045 0.000 1.019 96 S HN 0.306 nan 8.310 nan 0.000 0.481 97 F N 1.772 121.602 119.950 -0.201 0.000 2.427 97 F HA 0.578 5.106 4.527 0.001 0.000 0.346 97 F C 0.745 176.398 175.800 -0.244 0.000 1.120 97 F CA -1.183 56.665 58.000 -0.253 0.000 1.033 97 F CB 1.560 40.407 39.000 -0.256 0.000 1.126 97 F HN 0.628 nan 8.300 nan 0.000 0.462 98 R N 4.355 124.781 120.500 -0.123 0.000 2.320 98 R HA 0.445 4.786 4.340 0.002 0.000 0.319 98 R C -1.604 174.564 176.300 -0.220 0.000 0.969 98 R CA -0.422 55.612 56.100 -0.109 0.000 0.857 98 R CB 0.414 30.676 30.300 -0.064 0.000 1.160 98 R HN 0.487 nan 8.270 nan 0.000 0.491 99 F N 2.479 122.428 119.950 -0.003 0.000 2.384 99 F HA 0.097 4.625 4.527 0.001 0.000 0.338 99 F C 1.796 177.541 175.800 -0.090 0.000 1.103 99 F CA -0.254 57.669 58.000 -0.128 0.000 1.157 99 F CB 1.449 40.373 39.000 -0.127 0.000 1.167 99 F HN 0.591 nan 8.300 nan 0.000 0.529 100 E N 0.126 120.360 120.200 0.057 0.000 2.219 100 E HA -0.268 4.083 4.350 0.002 0.000 0.198 100 E C 0.550 177.241 176.600 0.153 0.000 0.998 100 E CA 1.701 58.153 56.400 0.087 0.000 0.818 100 E CB -0.448 29.303 29.700 0.086 0.000 0.741 100 E HN 0.684 nan 8.360 nan 0.000 0.477 101 D N -0.577 119.973 120.400 0.250 0.000 2.358 101 D HA 0.134 4.776 4.640 0.002 0.000 0.224 101 D C 1.239 177.622 176.300 0.138 0.000 1.123 101 D CA 0.326 54.452 54.000 0.210 0.000 0.833 101 D CB 0.490 41.453 40.800 0.271 0.000 0.946 101 D HN 0.361 nan 8.370 nan 0.000 0.505 102 G N -0.479 108.389 108.800 0.114 0.000 2.213 102 G HA2 -0.176 3.785 3.960 0.002 0.000 0.236 102 G HA3 -0.176 3.785 3.960 0.002 0.000 0.236 102 G C 0.533 175.436 174.900 0.006 0.000 0.991 102 G CA -0.003 45.129 45.100 0.053 0.000 0.629 102 G HN 0.822 nan 8.290 nan 0.000 0.517 103 A N 0.029 122.840 122.820 -0.015 0.000 2.425 103 A HA 0.737 5.058 4.320 0.002 0.000 0.249 103 A C 0.553 178.124 177.584 -0.023 0.000 1.084 103 A CA 0.572 52.451 52.037 -0.263 0.000 0.781 103 A CB 0.891 19.343 19.000 -0.913 0.000 1.019 103 A HN 1.993 nan 8.150 nan 0.000 0.490 104 V N 0.137 119.988 119.914 -0.105 0.000 2.709 104 V HA 0.761 4.882 4.120 0.002 0.000 0.308 104 V C -0.468 175.600 176.094 -0.045 0.000 1.062 104 V CA -0.792 61.511 62.300 0.005 0.000 0.901 104 V CB 0.848 32.661 31.823 -0.016 0.000 1.003 104 V HN 1.033 nan 8.190 nan 0.000 0.425 105 C N 5.128 124.405 119.300 -0.038 0.000 2.848 105 C HA 0.920 5.381 4.460 0.002 0.000 0.317 105 C C -0.297 174.471 174.990 -0.371 0.000 1.260 105 C CA -0.665 58.160 59.018 -0.321 0.000 1.656 105 C CB 1.314 28.690 27.740 -0.606 0.000 2.174 105 C HN 1.202 nan 8.230 nan 0.000 0.479 106 I N -0.227 120.020 120.570 -0.539 0.000 2.827 106 I HA 0.848 5.019 4.170 0.002 0.000 0.298 106 I C -0.824 175.032 176.117 -0.434 0.000 1.235 106 I CA -0.361 60.769 61.300 -0.284 0.000 1.021 106 I CB 1.527 39.476 38.000 -0.085 0.000 1.259 106 I HN 0.838 nan 8.210 nan 0.000 0.427 107 C N 1.571 120.767 119.300 -0.173 0.000 3.086 107 C HA 0.925 5.386 4.460 0.002 0.000 0.311 107 C C -0.410 174.448 174.990 -0.220 0.000 1.260 107 C CA -0.524 58.387 59.018 -0.177 0.000 1.426 107 C CB 1.042 28.790 27.740 0.012 0.000 1.826 107 C HN 0.906 nan 8.230 nan 0.000 0.474 108 S N 0.230 115.650 115.700 -0.467 0.000 2.549 108 S HA 0.969 5.440 4.470 0.002 0.000 0.280 108 S C -0.471 173.475 174.600 -1.090 0.000 1.109 108 S CA -0.160 57.566 58.200 -0.790 0.000 0.905 108 S CB 1.815 64.845 63.200 -0.284 0.000 1.081 108 S HN 1.628 nan 8.310 nan 0.000 0.477 109 A N 1.422 123.279 122.820 -1.606 0.000 2.556 109 A HA 0.808 5.130 4.320 0.002 0.000 0.294 109 A C -1.888 175.113 177.584 -0.973 0.000 1.091 109 A CA -0.593 50.684 52.037 -1.266 0.000 0.704 109 A CB 1.610 19.835 19.000 -1.291 0.000 1.300 109 A HN 0.689 nan 8.150 nan 0.000 0.406 110 D N 1.502 121.485 120.400 -0.694 0.000 2.542 110 D HA 0.497 5.138 4.640 0.002 0.000 0.252 110 D C -1.530 174.551 176.300 -0.365 0.000 1.222 110 D CA -0.133 53.601 54.000 -0.443 0.000 0.895 110 D CB 1.011 41.651 40.800 -0.267 0.000 1.207 110 D HN 0.226 nan 8.370 nan 0.000 0.558 111 I N 2.451 122.843 120.570 -0.297 0.000 2.353 111 I HA 0.297 4.468 4.170 0.002 0.000 0.293 111 I C 0.490 176.622 176.117 0.025 0.000 0.992 111 I CA -0.039 61.212 61.300 -0.082 0.000 1.268 111 I CB 1.918 39.928 38.000 0.018 0.000 1.387 111 I HN 0.195 nan 8.210 nan 0.000 0.478 112 T N 5.232 119.842 114.554 0.094 0.000 2.881 112 T HA 0.509 4.860 4.350 0.002 0.000 0.290 112 T C -0.608 174.175 174.700 0.139 0.000 1.000 112 T CA -0.519 61.654 62.100 0.121 0.000 0.978 112 T CB 1.697 70.653 68.868 0.146 0.000 0.997 112 T HN 0.136 nan 8.240 nan 0.000 0.443 113 V N 4.021 124.004 119.914 0.114 0.000 2.364 113 V HA 0.370 4.491 4.120 0.002 0.000 0.272 113 V C 0.294 176.443 176.094 0.092 0.000 1.036 113 V CA -0.859 61.503 62.300 0.103 0.000 0.880 113 V CB 1.012 32.886 31.823 0.084 0.000 0.991 113 V HN 0.789 nan 8.190 nan 0.000 0.460 114 N N 5.081 123.839 118.700 0.097 0.000 2.645 114 N HA 0.171 4.912 4.740 0.002 0.000 0.233 114 N C 0.719 176.271 175.510 0.070 0.000 1.058 114 N CA -0.175 52.922 53.050 0.077 0.000 0.942 114 N CB 1.348 39.883 38.487 0.079 0.000 1.210 114 N HN 0.330 nan 8.380 nan 0.000 0.512 115 V N 3.587 123.537 119.914 0.061 0.000 2.332 115 V HA -0.221 3.900 4.120 0.002 0.000 0.248 115 V C 2.553 178.677 176.094 0.050 0.000 1.055 115 V CA 1.628 63.962 62.300 0.057 0.000 1.038 115 V CB -0.623 31.231 31.823 0.051 0.000 0.651 115 V HN 0.686 nan 8.190 nan 0.000 0.450 116 R N 0.125 120.649 120.500 0.042 0.000 2.139 116 R HA -0.229 4.112 4.340 0.002 0.000 0.243 116 R C 1.724 178.048 176.300 0.040 0.000 1.145 116 R CA 2.018 58.139 56.100 0.034 0.000 0.976 116 R CB 0.038 30.353 30.300 0.024 0.000 0.866 116 R HN 0.507 nan 8.270 nan 0.000 0.449 117 E N -0.686 119.545 120.200 0.052 0.000 2.526 117 E HA 0.037 4.388 4.350 0.002 0.000 0.208 117 E C -0.368 176.277 176.600 0.074 0.000 0.997 117 E CA 0.002 56.440 56.400 0.063 0.000 0.961 117 E CB 0.426 30.171 29.700 0.075 0.000 1.030 117 E HN 0.316 nan 8.360 nan 0.000 0.483 118 N N 0.224 118.968 118.700 0.073 0.000 2.727 118 N HA -0.206 4.535 4.740 0.002 0.000 0.249 118 N C -1.195 174.369 175.510 0.091 0.000 1.048 118 N CA 0.909 54.007 53.050 0.080 0.000 0.714 118 N CB -1.669 36.863 38.487 0.075 0.000 0.959 118 N HN 0.339 nan 8.380 nan 0.000 0.544 119 C N -1.483 117.877 119.300 0.100 0.000 3.154 119 C HA 0.874 5.335 4.460 0.002 0.000 0.312 119 C C 0.277 175.342 174.990 0.126 0.000 1.349 119 C CA -1.502 57.583 59.018 0.111 0.000 1.518 119 C CB 1.232 29.055 27.740 0.138 0.000 1.934 119 C HN 0.293 nan 8.230 nan 0.000 0.462 120 I N 1.181 121.824 120.570 0.122 0.000 2.530 120 I HA 0.391 4.562 4.170 0.002 0.000 0.297 120 I C -1.271 174.935 176.117 0.149 0.000 1.011 120 I CA -0.451 60.931 61.300 0.137 0.000 1.107 120 I CB 1.794 39.885 38.000 0.152 0.000 1.285 120 I HN 0.754 nan 8.210 nan 0.000 0.436 121 Y N 5.121 125.451 120.300 0.050 0.000 2.331 121 Y HA 0.412 4.963 4.550 0.002 0.000 0.338 121 Y C -0.835 175.101 175.900 0.059 0.000 0.992 121 Y CA -0.656 57.468 58.100 0.040 0.000 1.121 121 Y CB 0.794 39.277 38.460 0.039 0.000 1.184 121 Y HN 0.485 nan 8.280 nan 0.000 0.469 122 H N 4.377 123.028 119.070 -0.699 0.000 2.587 122 H HA 0.360 4.918 4.556 0.002 0.000 0.325 122 H C -1.195 173.798 175.328 -0.557 0.000 1.012 122 H CA -0.537 55.253 56.048 -0.430 0.000 1.213 122 H CB 0.895 30.589 29.762 -0.113 0.000 1.431 122 H HN 0.788 nan 8.280 nan 0.000 0.492 123 E N 3.990 123.795 120.200 -0.658 0.000 2.176 123 E HA 0.470 4.821 4.350 0.002 0.000 0.267 123 E C -1.218 175.121 176.600 -0.435 0.000 0.893 123 E CA -0.679 55.465 56.400 -0.427 0.000 0.761 123 E CB 0.910 30.469 29.700 -0.236 0.000 1.133 123 E HN 0.688 nan 8.360 nan 0.000 0.409 124 S N 2.003 117.535 115.700 -0.280 0.000 2.618 124 S HA 0.682 5.153 4.470 0.002 0.000 0.277 124 S C -0.604 173.868 174.600 -0.213 0.000 1.138 124 S CA -0.807 57.201 58.200 -0.320 0.000 0.844 124 S CB 1.726 64.740 63.200 -0.310 0.000 1.127 124 S HN 0.460 nan 8.310 nan 0.000 0.474 125 T N -0.858 113.540 114.554 -0.260 0.000 2.876 125 T HA 0.764 5.115 4.350 0.002 0.000 0.289 125 T C -1.221 173.238 174.700 -0.402 0.000 1.014 125 T CA -0.669 61.231 62.100 -0.334 0.000 0.986 125 T CB 1.222 69.948 68.868 -0.237 0.000 1.021 125 T HN 0.792 nan 8.240 nan 0.000 0.458 126 F N 2.586 122.054 119.950 -0.803 0.000 2.585 126 F HA 0.635 5.163 4.527 0.002 0.000 0.319 126 F C -2.083 173.270 175.800 -0.745 0.000 1.165 126 F CA -1.007 56.661 58.000 -0.553 0.000 0.949 126 F CB 1.496 40.431 39.000 -0.108 0.000 1.218 126 F HN 0.704 nan 8.300 nan 0.000 0.453 127 Y N 3.913 124.039 120.300 -0.291 0.000 2.361 127 Y HA 0.692 5.244 4.550 0.002 0.000 0.337 127 Y C 0.300 176.053 175.900 -0.244 0.000 0.965 127 Y CA -1.247 56.782 58.100 -0.118 0.000 1.091 127 Y CB 2.249 40.640 38.460 -0.116 0.000 1.182 127 Y HN 0.731 nan 8.280 nan 0.000 0.450 128 G N 1.146 110.038 108.800 0.154 0.000 2.498 128 G HA2 0.694 4.655 3.960 0.002 0.000 0.312 128 G HA3 0.694 4.655 3.960 0.002 0.000 0.312 128 G C -1.898 173.068 174.900 0.110 0.000 1.230 128 G CA -0.950 44.230 45.100 0.134 0.000 0.968 128 G HN 0.508 nan 8.290 nan 0.000 0.481 129 V N 1.032 120.924 119.914 -0.037 0.000 2.932 129 V HA 0.455 4.576 4.120 0.002 0.000 0.307 129 V C -0.839 175.144 176.094 -0.185 0.000 1.147 129 V CA -0.827 61.444 62.300 -0.048 0.000 0.951 129 V CB 2.066 33.870 31.823 -0.030 0.000 1.031 129 V HN 0.935 nan 8.190 nan 0.000 0.426 130 N N 3.088 121.742 118.700 -0.077 0.000 2.727 130 N HA -0.192 4.549 4.740 0.002 0.000 0.251 130 N C -0.869 174.558 175.510 -0.139 0.000 1.040 130 N CA 0.883 53.888 53.050 -0.076 0.000 0.712 130 N CB -1.088 37.361 38.487 -0.065 0.000 0.912 130 N HN 0.484 nan 8.380 nan 0.000 0.545 131 F N 0.926 120.897 119.950 0.037 0.000 2.424 131 F HA 0.286 4.814 4.527 0.002 0.000 0.356 131 F C -1.295 174.511 175.800 0.010 0.000 1.110 131 F CA -1.755 56.254 58.000 0.015 0.000 1.161 131 F CB 0.650 39.636 39.000 -0.024 0.000 1.115 131 F HN -0.090 nan 8.300 nan 0.000 0.507 132 P HA -0.012 nan 4.420 nan 0.000 0.264 132 P C 0.199 177.545 177.300 0.076 0.000 1.193 132 P CA 0.213 63.369 63.100 0.092 0.000 0.763 132 P CB 0.927 32.669 31.700 0.070 0.000 0.810 133 A N 3.813 126.666 122.820 0.054 0.000 1.986 133 A HA -0.208 4.113 4.320 0.002 0.000 0.220 133 A C 1.287 178.872 177.584 0.002 0.000 1.171 133 A CA 2.085 54.140 52.037 0.031 0.000 0.640 133 A CB -0.904 18.111 19.000 0.025 0.000 0.811 133 A HN 0.650 nan 8.150 nan 0.000 0.451 134 D N -1.167 119.233 120.400 -0.000 0.000 2.427 134 D HA 0.322 4.963 4.640 0.002 0.000 0.224 134 D C 0.703 176.978 176.300 -0.042 0.000 1.157 134 D CA 0.358 54.344 54.000 -0.022 0.000 0.828 134 D CB -0.690 40.102 40.800 -0.013 0.000 0.974 134 D HN 0.273 nan 8.370 nan 0.000 0.498 135 G N 0.892 109.664 108.800 -0.046 0.000 2.528 135 G HA2 0.366 4.327 3.960 0.002 0.000 0.289 135 G HA3 0.366 4.327 3.960 0.002 0.000 0.289 135 G C -1.683 173.093 174.900 -0.207 0.000 1.192 135 G CA -1.385 43.653 45.100 -0.105 0.000 0.921 135 G HN -0.140 nan 8.290 nan 0.000 0.512 136 P HA -0.106 nan 4.420 nan 0.000 0.215 136 P C 2.067 179.142 177.300 -0.374 0.000 1.153 136 P CA 0.557 63.414 63.100 -0.405 0.000 0.853 136 P CB 0.116 31.437 31.700 -0.632 0.000 0.788 137 V N -1.033 118.616 119.914 -0.441 0.000 2.343 137 V HA -0.225 3.896 4.120 0.002 0.000 0.247 137 V C 2.223 178.129 176.094 -0.313 0.000 1.051 137 V CA 1.717 63.762 62.300 -0.425 0.000 1.036 137 V CB -1.015 30.391 31.823 -0.695 0.000 0.654 137 V HN 0.104 nan 8.190 nan 0.000 0.451 138 M N -0.951 118.517 119.600 -0.219 0.000 2.506 138 M HA 0.062 4.543 4.480 0.002 0.000 0.260 138 M C 1.762 177.981 176.300 -0.135 0.000 1.104 138 M CA 1.090 56.307 55.300 -0.138 0.000 1.112 138 M CB -0.736 31.832 32.600 -0.054 0.000 1.401 138 M HN 0.223 nan 8.290 nan 0.000 0.473 139 K N 0.552 120.861 120.400 -0.151 0.000 2.393 139 K HA 0.065 4.386 4.320 0.002 0.000 0.193 139 K C 0.098 176.609 176.600 -0.149 0.000 1.026 139 K CA 0.062 56.270 56.287 -0.133 0.000 1.064 139 K CB 0.359 32.785 32.500 -0.123 0.000 0.833 139 K HN 0.127 nan 8.250 nan 0.000 0.521 140 K N 0.327 120.616 120.400 -0.185 0.000 3.239 140 K HA -0.147 4.174 4.320 0.002 0.000 0.270 140 K C 0.296 176.792 176.600 -0.173 0.000 1.049 140 K CA 0.513 56.685 56.287 -0.191 0.000 0.769 140 K CB -1.501 30.895 32.500 -0.173 0.000 1.305 140 K HN 0.157 nan 8.250 nan 0.000 0.469 141 M N -0.665 118.822 119.600 -0.187 0.000 2.313 141 M HA 0.001 4.483 4.480 0.002 0.000 0.273 141 M C 0.848 177.048 176.300 -0.168 0.000 1.049 141 M CA 0.402 55.604 55.300 -0.162 0.000 1.004 141 M CB 0.358 32.864 32.600 -0.156 0.000 1.461 141 M HN 0.291 nan 8.290 nan 0.000 0.514 142 T N -1.332 113.102 114.554 -0.200 0.000 2.918 142 T HA 0.473 4.824 4.350 0.002 0.000 0.283 142 T C 1.106 175.699 174.700 -0.178 0.000 1.001 142 T CA 0.100 62.079 62.100 -0.201 0.000 1.041 142 T CB 1.856 70.570 68.868 -0.256 0.000 1.028 142 T HN 0.331 nan 8.240 nan 0.000 0.511 143 T N -1.516 112.943 114.554 -0.159 0.000 3.115 143 T HA 0.360 4.712 4.350 0.002 0.000 0.256 143 T C 0.324 174.957 174.700 -0.110 0.000 0.970 143 T CA -0.300 61.727 62.100 -0.122 0.000 1.010 143 T CB 0.155 68.976 68.868 -0.080 0.000 1.151 143 T HN 0.608 nan 8.240 nan 0.000 0.479 144 N N -0.714 117.916 118.700 -0.117 0.000 3.043 144 N HA 0.271 5.012 4.740 0.002 0.000 0.243 144 N C -2.169 173.308 175.510 -0.056 0.000 1.347 144 N CA -0.601 52.416 53.050 -0.055 0.000 0.896 144 N CB 1.098 39.604 38.487 0.032 0.000 1.501 144 N HN 0.273 nan 8.380 nan 0.000 0.504 145 W N 1.268 122.613 121.300 0.075 0.000 2.218 145 W HA 0.292 4.952 4.660 0.001 0.000 0.326 145 W C 1.215 177.767 176.519 0.056 0.000 1.276 145 W CA -0.128 57.266 57.345 0.081 0.000 1.210 145 W CB 0.445 29.948 29.460 0.072 0.000 1.143 145 W HN 0.379 nan 8.180 nan 0.000 0.563 146 E N 3.691 124.074 120.200 0.305 0.000 2.366 146 E HA 0.204 4.555 4.350 0.002 0.000 0.266 146 E C -2.021 174.670 176.600 0.153 0.000 1.051 146 E CA -1.898 54.608 56.400 0.177 0.000 0.884 146 E CB 0.624 30.407 29.700 0.139 0.000 1.006 146 E HN 0.033 nan 8.360 nan 0.000 0.417 147 P HA -0.051 nan 4.420 nan 0.000 0.265 147 P C -1.165 176.166 177.300 0.051 0.000 1.187 147 P CA 0.288 63.430 63.100 0.069 0.000 0.766 147 P CB 0.790 32.513 31.700 0.039 0.000 0.820 148 S N 1.775 117.504 115.700 0.048 0.000 2.740 148 S HA 0.658 5.129 4.470 0.002 0.000 0.300 148 S C -1.177 173.447 174.600 0.039 0.000 1.147 148 S CA -0.745 57.469 58.200 0.024 0.000 0.871 148 S CB 1.465 64.641 63.200 -0.039 0.000 1.173 148 S HN 0.542 nan 8.310 nan 0.000 0.510 149 C N 1.532 120.831 119.300 -0.001 0.000 2.478 149 C HA 0.618 5.079 4.460 0.002 0.000 0.334 149 C C -0.338 174.669 174.990 0.027 0.000 1.106 149 C CA -0.254 58.741 59.018 -0.039 0.000 1.363 149 C CB -0.552 27.056 27.740 -0.220 0.000 1.941 149 C HN 1.024 nan 8.230 nan 0.000 0.436 150 E N 3.824 124.114 120.200 0.149 0.000 2.266 150 E HA 0.408 4.759 4.350 0.002 0.000 0.277 150 E C -0.539 176.218 176.600 0.261 0.000 1.018 150 E CA -0.369 56.141 56.400 0.182 0.000 0.840 150 E CB 0.854 30.724 29.700 0.283 0.000 1.082 150 E HN 0.666 nan 8.360 nan 0.000 0.395 151 K N 4.961 125.508 120.400 0.244 0.000 2.183 151 K HA 0.275 4.596 4.320 0.002 0.000 0.274 151 K C -1.059 175.611 176.600 0.115 0.000 1.009 151 K CA -0.500 55.954 56.287 0.279 0.000 0.888 151 K CB 0.751 33.394 32.500 0.238 0.000 1.078 151 K HN 0.380 nan 8.250 nan 0.000 0.459 152 I N 6.191 126.751 120.570 -0.015 0.000 2.339 152 I HA 0.312 4.483 4.170 0.002 0.000 0.290 152 I C -0.486 175.593 176.117 -0.063 0.000 0.994 152 I CA -0.818 60.397 61.300 -0.142 0.000 1.191 152 I CB 0.961 38.620 38.000 -0.569 0.000 1.343 152 I HN 0.602 nan 8.210 nan 0.000 0.458 153 I N 8.694 129.273 120.570 0.015 0.000 2.404 153 I HA 0.403 4.574 4.170 0.002 0.000 0.293 153 I C -2.278 173.849 176.117 0.017 0.000 0.992 153 I CA -2.530 58.799 61.300 0.048 0.000 1.149 153 I CB 1.903 39.926 38.000 0.040 0.000 1.315 153 I HN 0.222 nan 8.210 nan 0.000 0.446 154 P HA 0.430 nan 4.420 nan 0.000 0.290 154 P C -0.668 176.631 177.300 -0.000 0.000 1.276 154 P CA -0.405 62.683 63.100 -0.019 0.000 0.808 154 P CB 1.718 33.419 31.700 0.002 0.000 0.966 155 I N 3.751 124.313 120.570 -0.013 0.000 2.503 155 I HA 0.173 4.344 4.170 0.002 0.000 0.277 155 I C 1.389 177.515 176.117 0.014 0.000 1.078 155 I CA -0.568 60.737 61.300 0.009 0.000 1.184 155 I CB 0.372 38.381 38.000 0.016 0.000 1.353 155 I HN 0.227 nan 8.210 nan 0.000 0.490 156 N N 2.659 121.370 118.700 0.018 0.000 2.069 156 N HA -0.196 4.545 4.740 0.002 0.000 0.191 156 N C 2.028 177.556 175.510 0.030 0.000 1.031 156 N CA 1.929 54.994 53.050 0.025 0.000 0.852 156 N CB -0.187 38.314 38.487 0.024 0.000 1.018 156 N HN 0.612 nan 8.380 nan 0.000 0.423 157 S N 0.841 116.556 115.700 0.026 0.000 2.380 157 S HA -0.169 4.302 4.470 0.002 0.000 0.229 157 S C 1.619 176.238 174.600 0.032 0.000 1.043 157 S CA 1.107 59.322 58.200 0.025 0.000 1.038 157 S CB -0.250 62.963 63.200 0.021 0.000 0.872 157 S HN 0.304 nan 8.310 nan 0.000 0.456 158 Q N 0.500 120.323 119.800 0.038 0.000 2.282 158 Q HA 0.238 4.579 4.340 0.002 0.000 0.206 158 Q C -0.253 175.790 176.000 0.072 0.000 0.878 158 Q CA 0.045 55.878 55.803 0.051 0.000 0.944 158 Q CB 0.135 28.903 28.738 0.051 0.000 1.100 158 Q HN 0.664 nan 8.270 nan 0.000 0.509 159 K N 0.962 121.404 120.400 0.069 0.000 3.096 159 K HA -0.189 4.132 4.320 0.002 0.000 0.266 159 K C 0.080 176.778 176.600 0.163 0.000 1.043 159 K CA 0.619 56.971 56.287 0.108 0.000 0.758 159 K CB -2.108 30.459 32.500 0.112 0.000 1.260 159 K HN 0.393 nan 8.250 nan 0.000 0.481 160 I N -3.362 117.249 120.570 0.068 0.000 3.108 160 I HA 0.644 4.815 4.170 0.002 0.000 0.312 160 I C -0.283 175.739 176.117 -0.158 0.000 1.095 160 I CA -1.591 59.725 61.300 0.025 0.000 1.000 160 I CB 1.705 39.772 38.000 0.112 0.000 1.229 160 I HN -0.129 nan 8.210 nan 0.000 0.454 161 L N 2.005 123.101 121.223 -0.212 0.000 2.334 161 L HA 0.593 4.934 4.340 0.002 0.000 0.273 161 L C -0.435 176.520 176.870 0.143 0.000 1.013 161 L CA -0.724 54.036 54.840 -0.133 0.000 0.816 161 L CB 1.953 43.822 42.059 -0.316 0.000 1.278 161 L HN 0.619 nan 8.230 nan 0.000 0.431 162 K N 0.670 121.149 120.400 0.132 0.000 2.292 162 K HA 0.651 4.972 4.320 0.002 0.000 0.257 162 K C -0.591 176.137 176.600 0.214 0.000 0.940 162 K CA -0.489 55.889 56.287 0.151 0.000 0.811 162 K CB 2.010 34.553 32.500 0.071 0.000 1.120 162 K HN 0.758 nan 8.250 nan 0.000 0.428 163 G N 2.051 111.005 108.800 0.256 0.000 2.415 163 G HA2 0.297 4.258 3.960 0.002 0.000 0.327 163 G HA3 0.297 4.258 3.960 0.002 0.000 0.327 163 G C -1.501 173.477 174.900 0.131 0.000 1.182 163 G CA -0.280 44.994 45.100 0.290 0.000 0.924 163 G HN 0.607 nan 8.290 nan 0.000 0.470 164 D N 0.572 121.036 120.400 0.107 0.000 2.620 164 D HA 0.482 5.123 4.640 0.002 0.000 0.252 164 D C -1.255 175.070 176.300 0.041 0.000 1.207 164 D CA -0.437 53.596 54.000 0.055 0.000 0.884 164 D CB 1.852 42.676 40.800 0.040 0.000 1.262 164 D HN 0.373 nan 8.370 nan 0.000 0.552 165 V N 2.937 122.842 119.914 -0.016 0.000 2.752 165 V HA 0.481 4.602 4.120 0.002 0.000 0.302 165 V C -1.203 174.765 176.094 -0.211 0.000 1.133 165 V CA -0.581 61.665 62.300 -0.090 0.000 0.919 165 V CB 2.061 33.812 31.823 -0.121 0.000 1.026 165 V HN 0.551 nan 8.190 nan 0.000 0.429 166 S N 8.095 123.692 115.700 -0.170 0.000 2.439 166 S HA 0.621 5.092 4.470 0.002 0.000 0.282 166 S C -0.219 174.206 174.600 -0.292 0.000 1.170 166 S CA -0.570 57.495 58.200 -0.225 0.000 1.054 166 S CB 0.137 63.283 63.200 -0.089 0.000 0.956 166 S HN 0.645 nan 8.310 nan 0.000 0.490 167 M N 4.383 123.678 119.600 -0.509 0.000 2.537 167 M HA 0.445 4.926 4.480 0.002 0.000 0.324 167 M C -1.451 174.696 176.300 -0.255 0.000 1.187 167 M CA -0.382 54.678 55.300 -0.400 0.000 0.993 167 M CB 1.420 33.471 32.600 -0.914 0.000 1.666 167 M HN 0.625 nan 8.290 nan 0.000 0.461 168 Y N 1.486 121.906 120.300 0.200 0.000 2.354 168 Y HA 0.472 5.023 4.550 0.002 0.000 0.330 168 Y C -0.721 175.291 175.900 0.187 0.000 1.011 168 Y CA -0.886 57.323 58.100 0.181 0.000 1.099 168 Y CB 1.698 40.210 38.460 0.086 0.000 1.179 168 Y HN 0.488 nan 8.280 nan 0.000 0.442 169 L N 4.990 126.271 121.223 0.097 0.000 2.264 169 L HA 0.538 4.879 4.340 0.002 0.000 0.289 169 L C -0.928 175.923 176.870 -0.033 0.000 1.044 169 L CA -0.431 54.238 54.840 -0.285 0.000 0.807 169 L CB 0.432 42.106 42.059 -0.642 0.000 1.192 169 L HN 0.557 nan 8.230 nan 0.000 0.425 170 L N 5.711 126.905 121.223 -0.049 0.000 2.397 170 L HA 0.360 4.701 4.340 0.002 0.000 0.271 170 L C -0.325 176.511 176.870 -0.057 0.000 1.148 170 L CA -0.357 54.475 54.840 -0.012 0.000 0.825 170 L CB 0.560 42.615 42.059 -0.007 0.000 1.117 170 L HN 0.501 nan 8.230 nan 0.000 0.456 171 L N 2.305 123.506 121.223 -0.038 0.000 2.331 171 L HA 0.372 4.713 4.340 0.002 0.000 0.275 171 L C 1.126 177.960 176.870 -0.060 0.000 1.022 171 L CA -0.875 53.924 54.840 -0.068 0.000 0.812 171 L CB 1.614 43.634 42.059 -0.064 0.000 1.257 171 L HN 0.580 nan 8.230 nan 0.000 0.435 172 K N 0.896 121.250 120.400 -0.075 0.000 2.127 172 K HA -0.197 4.124 4.320 0.002 0.000 0.208 172 K C 0.806 177.377 176.600 -0.048 0.000 1.047 172 K CA 1.941 58.190 56.287 -0.064 0.000 0.927 172 K CB -0.132 32.324 32.500 -0.074 0.000 0.716 172 K HN 0.749 nan 8.250 nan 0.000 0.450 173 D N -0.157 120.215 120.400 -0.046 0.000 2.538 173 D HA 0.105 4.746 4.640 0.002 0.000 0.234 173 D C 0.563 176.847 176.300 -0.026 0.000 1.191 173 D CA 0.386 54.365 54.000 -0.035 0.000 0.828 173 D CB -0.326 40.452 40.800 -0.036 0.000 0.981 173 D HN 0.236 nan 8.370 nan 0.000 0.490 174 G N -0.584 108.201 108.800 -0.024 0.000 2.860 174 G HA2 0.348 4.309 3.960 0.002 0.000 0.553 174 G HA3 0.348 4.309 3.960 0.002 0.000 0.553 174 G C 0.325 175.220 174.900 -0.008 0.000 1.439 174 G CA -0.049 45.042 45.100 -0.016 0.000 0.879 174 G HN 1.382 nan 8.290 nan 0.000 0.545 175 G N -1.025 107.777 108.800 0.004 0.000 2.692 175 G HA2 0.467 4.428 3.960 0.002 0.000 0.686 175 G HA3 0.467 4.428 3.960 0.002 0.000 0.686 175 G C -0.280 174.652 174.900 0.053 0.000 1.243 175 G CA 0.713 45.828 45.100 0.026 0.000 0.782 175 G HN 2.121 nan 8.290 nan 0.000 0.625 176 R N -0.493 120.073 120.500 0.109 0.000 2.892 176 R HA 0.796 5.137 4.340 0.002 0.000 0.265 176 R C -1.321 175.159 176.300 0.301 0.000 1.025 176 R CA -1.194 55.025 56.100 0.197 0.000 0.982 176 R CB 1.784 32.233 30.300 0.249 0.000 1.185 176 R HN 0.857 nan 8.270 nan 0.000 0.484 177 Y N 1.161 121.552 120.300 0.152 0.000 2.363 177 Y HA 0.370 4.921 4.550 0.001 0.000 0.325 177 Y C -0.579 175.424 175.900 0.172 0.000 0.984 177 Y CA -1.444 56.744 58.100 0.146 0.000 1.248 177 Y CB 1.128 39.635 38.460 0.078 0.000 1.116 177 Y HN 0.640 nan 8.280 nan 0.000 0.470 178 R N 4.367 124.846 120.500 -0.034 0.000 2.543 178 R HA 0.560 4.901 4.340 0.002 0.000 0.277 178 R C -1.306 174.796 176.300 -0.330 0.000 1.074 178 R CA 0.099 55.992 56.100 -0.346 0.000 1.076 178 R CB 0.422 30.516 30.300 -0.342 0.000 0.993 178 R HN 0.799 nan 8.270 nan 0.000 0.459 179 C N 3.516 122.587 119.300 -0.382 0.000 2.782 179 C HA 0.296 4.757 4.460 0.002 0.000 0.328 179 C C -1.318 173.465 174.990 -0.346 0.000 1.145 179 C CA -0.660 58.121 59.018 -0.395 0.000 1.358 179 C CB 1.804 29.363 27.740 -0.303 0.000 1.841 179 C HN 0.879 nan 8.230 nan 0.000 0.477 180 Q N 3.840 123.496 119.800 -0.239 0.000 2.340 180 Q HA 0.603 4.944 4.340 0.002 0.000 0.259 180 Q C -1.535 174.469 176.000 0.007 0.000 0.964 180 Q CA -0.130 55.584 55.803 -0.149 0.000 0.900 180 Q CB 0.400 29.069 28.738 -0.115 0.000 1.228 180 Q HN 0.575 nan 8.270 nan 0.000 0.449 181 F N 2.940 122.670 119.950 -0.368 0.000 2.404 181 F HA 0.357 4.885 4.527 0.002 0.000 0.358 181 F C -0.214 175.437 175.800 -0.248 0.000 1.120 181 F CA -0.941 56.800 58.000 -0.431 0.000 1.144 181 F CB 1.135 39.820 39.000 -0.525 0.000 1.133 181 F HN 0.441 nan 8.300 nan 0.000 0.495 182 D N 2.522 122.893 120.400 -0.049 0.000 2.471 182 D HA 0.362 5.003 4.640 0.002 0.000 0.245 182 D C -0.418 175.848 176.300 -0.057 0.000 1.116 182 D CA -0.074 53.909 54.000 -0.029 0.000 0.853 182 D CB 1.858 42.647 40.800 -0.017 0.000 1.123 182 D HN 0.340 nan 8.370 nan 0.000 0.540 183 T N 1.847 116.358 114.554 -0.072 0.000 2.907 183 T HA 0.530 4.881 4.350 0.002 0.000 0.292 183 T C -0.008 174.577 174.700 -0.192 0.000 1.043 183 T CA -0.687 61.300 62.100 -0.190 0.000 1.003 183 T CB 1.769 70.356 68.868 -0.469 0.000 1.084 183 T HN 0.134 nan 8.240 nan 0.000 0.483 184 I N 2.735 123.199 120.570 -0.177 0.000 2.418 184 I HA 0.346 4.517 4.170 0.002 0.000 0.287 184 I C -1.170 174.922 176.117 -0.042 0.000 1.008 184 I CA -0.903 60.380 61.300 -0.029 0.000 1.104 184 I CB 1.261 39.323 38.000 0.104 0.000 1.264 184 I HN 0.697 nan 8.210 nan 0.000 0.438 185 Y N 5.329 125.795 120.300 0.278 0.000 2.335 185 Y HA 0.422 4.973 4.550 0.002 0.000 0.339 185 Y C 0.202 176.344 175.900 0.403 0.000 0.987 185 Y CA -0.623 57.742 58.100 0.442 0.000 1.140 185 Y CB 1.404 40.136 38.460 0.452 0.000 1.173 185 Y HN 0.333 nan 8.280 nan 0.000 0.486 186 K N 2.520 123.301 120.400 0.635 0.000 2.413 186 K HA 0.730 5.051 4.320 0.002 0.000 0.257 186 K C -0.689 176.209 176.600 0.496 0.000 0.946 186 K CA -0.743 55.840 56.287 0.493 0.000 0.823 186 K CB 1.842 34.543 32.500 0.336 0.000 1.109 186 K HN 0.727 nan 8.250 nan 0.000 0.427 187 A N 2.769 125.815 122.820 0.377 0.000 2.371 187 A HA 0.166 4.487 4.320 0.002 0.000 0.257 187 A C 0.637 178.289 177.584 0.113 0.000 1.089 187 A CA -0.176 51.933 52.037 0.121 0.000 0.794 187 A CB 0.476 19.286 19.000 -0.317 0.000 1.029 187 A HN 0.858 nan 8.150 nan 0.000 0.488 188 K N 0.132 120.588 120.400 0.094 0.000 2.007 188 K HA -0.032 4.290 4.320 0.002 0.000 0.206 188 K C 0.698 177.318 176.600 0.033 0.000 1.047 188 K CA 1.697 58.026 56.287 0.070 0.000 0.937 188 K CB -0.221 32.319 32.500 0.066 0.000 0.718 188 K HN 0.888 nan 8.250 nan 0.000 0.438 189 T N -0.177 114.377 114.554 0.001 0.000 2.909 189 T HA 0.162 4.513 4.350 0.002 0.000 0.286 189 T C -0.170 174.510 174.700 -0.033 0.000 1.002 189 T CA -0.901 61.193 62.100 -0.010 0.000 1.074 189 T CB 1.803 70.662 68.868 -0.014 0.000 0.984 189 T HN 0.052 nan 8.240 nan 0.000 0.495 190 E N 3.297 123.489 120.200 -0.014 0.000 2.480 190 E HA 0.064 4.415 4.350 0.002 0.000 0.258 190 E C -1.808 174.766 176.600 -0.044 0.000 0.984 190 E CA -1.387 55.006 56.400 -0.012 0.000 0.930 190 E CB 0.366 30.069 29.700 0.005 0.000 0.936 190 E HN 0.453 nan 8.360 nan 0.000 0.466 191 P HA 0.059 nan 4.420 nan 0.000 0.276 191 P C -0.516 176.762 177.300 -0.037 0.000 1.230 191 P CA -0.049 62.994 63.100 -0.095 0.000 0.776 191 P CB 1.072 32.710 31.700 -0.103 0.000 0.888 192 K N 1.147 121.522 120.400 -0.043 0.000 2.167 192 K HA -0.018 4.303 4.320 0.002 0.000 0.203 192 K C 0.956 177.549 176.600 -0.011 0.000 1.052 192 K CA 0.968 57.244 56.287 -0.019 0.000 0.956 192 K CB 0.252 32.743 32.500 -0.015 0.000 0.735 192 K HN 0.656 nan 8.250 nan 0.000 0.451 193 E N 0.060 120.249 120.200 -0.018 0.000 2.383 193 E HA 0.344 4.695 4.350 0.002 0.000 0.275 193 E C -0.965 175.642 176.600 0.012 0.000 0.918 193 E CA -0.860 55.536 56.400 -0.007 0.000 0.764 193 E CB 1.479 31.167 29.700 -0.019 0.000 1.252 193 E HN -0.237 nan 8.360 nan 0.000 0.449 194 M N 2.354 121.967 119.600 0.023 0.000 2.364 194 M HA 0.436 4.917 4.480 0.002 0.000 0.334 194 M C -2.386 173.917 176.300 0.005 0.000 1.107 194 M CA -2.399 52.926 55.300 0.042 0.000 0.988 194 M CB 1.183 33.806 32.600 0.039 0.000 1.673 194 M HN 0.558 nan 8.290 nan 0.000 0.441 195 P HA 0.310 nan 4.420 nan 0.000 0.277 195 P C -0.975 176.328 177.300 0.005 0.000 1.271 195 P CA -0.311 62.771 63.100 -0.030 0.000 0.795 195 P CB 1.046 32.721 31.700 -0.042 0.000 1.101 196 D N -0.684 119.701 120.400 -0.025 0.000 2.387 196 D HA 0.146 4.787 4.640 0.002 0.000 0.255 196 D C 0.147 176.472 176.300 0.042 0.000 1.081 196 D CA -0.201 53.788 54.000 -0.019 0.000 0.994 196 D CB 0.335 41.058 40.800 -0.128 0.000 1.127 196 D HN 0.444 nan 8.370 nan 0.000 0.513 197 W N 1.957 123.277 121.300 0.034 0.000 2.187 197 W HA 0.149 4.810 4.660 0.001 0.000 0.348 197 W C -0.386 176.134 176.519 0.002 0.000 1.282 197 W CA 0.037 57.359 57.345 -0.038 0.000 1.271 197 W CB -0.296 29.089 29.460 -0.126 0.000 1.170 197 W HN 0.428 nan 8.180 nan 0.000 0.583 198 H N 0.138 119.076 119.070 -0.220 0.000 2.932 198 H HA 0.510 5.067 4.556 0.001 0.000 0.307 198 H C -1.954 173.276 175.328 -0.163 0.000 1.391 198 H CA -1.415 54.285 56.048 -0.581 0.000 1.130 198 H CB 0.502 30.012 29.762 -0.421 0.000 1.836 198 H HN 0.465 nan 8.280 nan 0.000 0.522 199 F N 0.112 120.106 119.950 0.074 0.000 2.432 199 F HA 0.611 5.139 4.527 0.003 0.000 0.329 199 F C 0.416 176.183 175.800 -0.054 0.000 1.076 199 F CA -0.977 57.054 58.000 0.052 0.000 1.018 199 F CB 1.871 40.921 39.000 0.084 0.000 1.201 199 F HN 0.205 nan 8.300 nan 0.000 0.489 200 I N 2.218 122.858 120.570 0.118 0.000 2.503 200 I HA 0.172 4.343 4.170 0.002 0.000 0.282 200 I C -0.961 174.976 176.117 -0.299 0.000 1.059 200 I CA -0.547 60.652 61.300 -0.168 0.000 1.081 200 I CB 1.724 39.569 38.000 -0.259 0.000 1.210 200 I HN 0.525 nan 8.210 nan 0.000 0.450 201 Q N 5.626 125.257 119.800 -0.282 0.000 2.261 201 Q HA 0.435 4.776 4.340 0.002 0.000 0.252 201 Q C -0.869 174.945 176.000 -0.310 0.000 0.915 201 Q CA -0.326 55.351 55.803 -0.210 0.000 0.915 201 Q CB 1.693 30.347 28.738 -0.140 0.000 1.204 201 Q HN 0.553 nan 8.270 nan 0.000 0.421 202 H N 1.093 120.124 119.070 -0.065 0.000 2.731 202 H HA 0.522 5.079 4.556 0.001 0.000 0.368 202 H C -0.716 174.599 175.328 -0.021 0.000 1.168 202 H CA -0.947 55.074 56.048 -0.045 0.000 1.181 202 H CB 1.967 31.700 29.762 -0.048 0.000 1.743 202 H HN 0.297 nan 8.280 nan 0.000 0.547 203 K N 1.951 122.443 120.400 0.153 0.000 2.637 203 K HA 0.251 4.572 4.320 0.002 0.000 0.248 203 K C -1.694 174.976 176.600 0.116 0.000 0.971 203 K CA -0.707 55.649 56.287 0.116 0.000 0.858 203 K CB 2.149 34.709 32.500 0.100 0.000 1.170 203 K HN 0.202 nan 8.250 nan 0.000 0.443 204 L N 3.406 124.701 121.223 0.120 0.000 2.362 204 L HA 0.549 4.890 4.340 0.002 0.000 0.275 204 L C -1.401 175.561 176.870 0.153 0.000 0.998 204 L CA -0.193 54.720 54.840 0.121 0.000 0.820 204 L CB 1.497 43.626 42.059 0.118 0.000 1.270 204 L HN 0.516 nan 8.230 nan 0.000 0.415 205 N N 3.751 122.522 118.700 0.118 0.000 2.235 205 N HA 0.490 5.231 4.740 0.002 0.000 0.293 205 N C -1.606 173.971 175.510 0.111 0.000 1.083 205 N CA -0.711 52.406 53.050 0.112 0.000 0.801 205 N CB 3.022 41.555 38.487 0.077 0.000 1.559 205 N HN 0.578 nan 8.380 nan 0.000 0.472 206 R N 0.880 121.441 120.500 0.101 0.000 2.562 206 R HA 0.343 4.684 4.340 0.002 0.000 0.298 206 R C -1.036 175.307 176.300 0.070 0.000 0.961 206 R CA -0.474 55.687 56.100 0.102 0.000 0.881 206 R CB 1.547 31.871 30.300 0.039 0.000 1.159 206 R HN 0.629 nan 8.270 nan 0.000 0.450 207 E N 3.861 124.125 120.200 0.107 0.000 2.218 207 E HA 0.092 4.443 4.350 0.002 0.000 0.263 207 E C -1.388 175.280 176.600 0.114 0.000 0.879 207 E CA -0.746 55.702 56.400 0.079 0.000 0.762 207 E CB 1.456 31.200 29.700 0.073 0.000 1.166 207 E HN 0.647 nan 8.360 nan 0.000 0.415 208 D N 3.749 124.191 120.400 0.070 0.000 2.382 208 D HA 0.099 4.740 4.640 0.002 0.000 0.245 208 D C -0.230 176.119 176.300 0.082 0.000 1.120 208 D CA 0.149 54.207 54.000 0.096 0.000 0.890 208 D CB 0.724 41.537 40.800 0.022 0.000 1.201 208 D HN 0.546 nan 8.370 nan 0.000 0.433 209 R N 1.967 122.527 120.500 0.100 0.000 2.617 209 R HA 0.152 4.493 4.340 0.002 0.000 0.432 209 R C -0.271 176.054 176.300 0.042 0.000 1.018 209 R CA -0.481 55.650 56.100 0.051 0.000 1.077 209 R CB 0.808 31.128 30.300 0.033 0.000 1.394 209 R HN 0.231 nan 8.270 nan 0.000 0.608 210 S N 1.685 117.416 115.700 0.052 0.000 2.572 210 S HA 0.083 4.554 4.470 0.002 0.000 0.279 210 S C 0.159 174.769 174.600 0.016 0.000 1.341 210 S CA -0.091 58.132 58.200 0.039 0.000 1.043 210 S CB 0.787 64.009 63.200 0.036 0.000 0.887 210 S HN 0.363 nan 8.310 nan 0.000 0.516 211 D N -0.084 120.322 120.400 0.010 0.000 2.727 211 D HA 0.655 5.296 4.640 0.002 0.000 0.264 211 D C 0.795 177.096 176.300 0.002 0.000 1.101 211 D CA -0.567 53.435 54.000 0.003 0.000 1.122 211 D CB 0.089 40.889 40.800 0.001 0.000 1.390 211 D HN 0.338 nan 8.370 nan 0.000 0.606 212 A N -0.752 122.068 122.820 0.000 0.000 1.972 212 A HA -0.139 4.182 4.320 0.002 0.000 0.219 212 A C 1.929 179.515 177.584 0.003 0.000 1.169 212 A CA 2.065 54.102 52.037 0.000 0.000 0.635 212 A CB -0.700 18.299 19.000 -0.000 0.000 0.810 212 A HN 0.417 nan 8.150 nan 0.000 0.446 213 K N -0.480 119.922 120.400 0.004 0.000 2.308 213 K HA 0.124 4.445 4.320 0.002 0.000 0.197 213 K C -0.179 176.428 176.600 0.011 0.000 1.049 213 K CA 0.459 56.750 56.287 0.007 0.000 0.991 213 K CB 0.229 32.733 32.500 0.007 0.000 0.836 213 K HN 0.518 nan 8.250 nan 0.000 0.500 214 N N 0.387 119.092 118.700 0.010 0.000 2.329 214 N HA 0.047 4.788 4.740 0.002 0.000 0.282 214 N C -1.644 173.880 175.510 0.024 0.000 1.198 214 N CA -0.610 52.449 53.050 0.015 0.000 0.790 214 N CB 1.861 40.351 38.487 0.005 0.000 1.579 214 N HN 0.035 nan 8.380 nan 0.000 0.475 215 Q N 1.768 121.595 119.800 0.045 0.000 2.295 215 Q HA 0.228 4.569 4.340 0.002 0.000 0.259 215 Q C -1.131 174.947 176.000 0.130 0.000 0.976 215 Q CA 0.230 56.089 55.803 0.093 0.000 0.923 215 Q CB 0.521 29.321 28.738 0.104 0.000 1.185 215 Q HN 0.370 nan 8.270 nan 0.000 0.410 216 K N 3.888 124.375 120.400 0.145 0.000 2.477 216 K HA 0.644 4.965 4.320 0.002 0.000 0.255 216 K C -1.622 175.112 176.600 0.224 0.000 0.952 216 K CA -0.735 55.577 56.287 0.042 0.000 0.826 216 K CB 1.658 34.132 32.500 -0.044 0.000 1.331 216 K HN 0.699 nan 8.250 nan 0.000 0.437 217 W N 0.273 121.514 121.300 -0.098 0.000 3.153 217 W HA 0.352 5.013 4.660 0.001 0.000 0.316 217 W C -1.908 174.546 176.519 -0.107 0.000 1.255 217 W CA -0.829 56.460 57.345 -0.094 0.000 1.192 217 W CB 0.800 30.199 29.460 -0.101 0.000 1.400 217 W HN 0.521 nan 8.180 nan 0.000 0.568 218 Q N 2.481 122.353 119.800 0.122 0.000 2.316 218 Q HA 0.675 5.016 4.340 0.002 0.000 0.264 218 Q C -1.625 174.443 176.000 0.113 0.000 0.987 218 Q CA -0.735 55.082 55.803 0.022 0.000 0.852 218 Q CB 1.694 30.459 28.738 0.045 0.000 1.287 218 Q HN 0.747 nan 8.270 nan 0.000 0.448 219 L N 4.876 126.111 121.223 0.020 0.000 2.329 219 L HA 0.602 4.943 4.340 0.002 0.000 0.279 219 L C -0.521 176.328 176.870 -0.035 0.000 1.014 219 L CA -0.868 53.997 54.840 0.042 0.000 0.814 219 L CB 1.657 43.722 42.059 0.010 0.000 1.257 219 L HN 0.653 nan 8.230 nan 0.000 0.424 220 I N 2.581 123.126 120.570 -0.041 0.000 2.466 220 I HA 0.353 4.524 4.170 0.002 0.000 0.289 220 I C -0.529 175.511 176.117 -0.128 0.000 1.026 220 I CA -0.358 60.833 61.300 -0.181 0.000 1.078 220 I CB 2.356 40.254 38.000 -0.171 0.000 1.249 220 I HN 0.653 nan 8.210 nan 0.000 0.429 221 E N 6.167 126.258 120.200 -0.182 0.000 2.256 221 E HA 0.441 4.793 4.350 0.002 0.000 0.267 221 E C -1.653 174.938 176.600 -0.015 0.000 0.892 221 E CA -0.648 55.723 56.400 -0.049 0.000 0.775 221 E CB 2.335 32.032 29.700 -0.005 0.000 1.207 221 E HN 0.673 nan 8.360 nan 0.000 0.420 222 H N 1.420 120.468 119.070 -0.036 0.000 2.840 222 H HA 0.654 5.211 4.556 0.001 0.000 0.340 222 H C -1.748 173.573 175.328 -0.011 0.000 1.004 222 H CA -0.701 55.330 56.048 -0.028 0.000 1.288 222 H CB 1.650 31.392 29.762 -0.033 0.000 1.607 222 H HN 0.567 nan 8.280 nan 0.000 0.522 223 A N 5.120 128.001 122.820 0.102 0.000 2.475 223 A HA 0.662 4.984 4.320 0.002 0.000 0.301 223 A C -1.578 175.911 177.584 -0.157 0.000 1.059 223 A CA -0.698 51.269 52.037 -0.117 0.000 0.710 223 A CB 1.582 20.509 19.000 -0.121 0.000 1.288 223 A HN 0.670 nan 8.150 nan 0.000 0.408 224 I N 0.849 121.263 120.570 -0.261 0.000 2.680 224 I HA 0.650 4.821 4.170 0.002 0.000 0.291 224 I C -0.118 175.824 176.117 -0.291 0.000 1.244 224 I CA -0.578 60.578 61.300 -0.239 0.000 1.042 224 I CB 1.732 39.609 38.000 -0.205 0.000 1.277 224 I HN 0.990 nan 8.210 nan 0.000 0.423 225 A N 4.787 127.357 122.820 -0.417 0.000 2.287 225 A HA 0.919 5.240 4.320 0.002 0.000 0.273 225 A C -0.253 177.186 177.584 -0.242 0.000 1.091 225 A CA 0.428 52.212 52.037 -0.420 0.000 0.817 225 A CB 0.808 19.204 19.000 -1.006 0.000 1.069 225 A HN 1.142 nan 8.150 nan 0.000 0.492 226 S N -0.388 115.239 115.700 -0.120 0.000 2.645 226 S HA 0.581 5.052 4.470 0.002 0.000 0.268 226 S C -0.852 173.704 174.600 -0.075 0.000 1.110 226 S CA -1.065 57.089 58.200 -0.077 0.000 0.823 226 S CB 0.697 63.891 63.200 -0.009 0.000 1.091 226 S HN 0.775 nan 8.310 nan 0.000 0.466 227 R N 0.614 121.045 120.500 -0.116 0.000 2.740 227 R HA 0.645 4.987 4.340 0.002 0.000 0.223 227 R C 0.555 176.894 176.300 0.066 0.000 1.362 227 R CA -0.806 55.145 56.100 -0.249 0.000 1.069 227 R CB 0.543 30.686 30.300 -0.262 0.000 1.739 227 R HN 0.829 nan 8.270 nan 0.000 0.533 228 S N 0.080 115.864 115.700 0.140 0.000 2.560 228 S HA 0.098 4.569 4.470 0.002 0.000 0.284 228 S C 1.042 175.764 174.600 0.204 0.000 1.327 228 S CA 0.213 58.626 58.200 0.356 0.000 1.055 228 S CB 0.671 64.082 63.200 0.352 0.000 0.868 228 S HN 0.545 nan 8.310 nan 0.000 0.506 229 A N 4.990 127.927 122.820 0.195 0.000 2.235 229 A HA 0.277 4.598 4.320 0.002 0.000 0.208 229 A C 0.509 178.141 177.584 0.080 0.000 1.172 229 A CA 0.361 52.459 52.037 0.101 0.000 0.786 229 A CB -0.387 18.653 19.000 0.067 0.000 0.804 229 A HN 0.745 nan 8.150 nan 0.000 0.479 230 L N 1.823 123.108 121.223 0.103 0.000 2.295 230 L HA 0.355 4.697 4.340 0.002 0.000 0.285 230 L C -1.510 175.403 176.870 0.070 0.000 1.035 230 L CA -1.969 52.917 54.840 0.078 0.000 0.806 230 L CB 1.097 43.206 42.059 0.084 0.000 1.214 230 L HN 0.210 nan 8.230 nan 0.000 0.426 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.123 63.100 0.038 0.000 0.800 231 P CB 0.000 31.716 31.700 0.027 0.000 0.726