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 3bo7_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKKGYLRIVT TQGSLNIELH ADMAPRACDS FLRLCAVKYF DDTIFHRCIR DATA SEQUENCE NFMIQGGRAE LRQPXXXXXX QQSPRSISGF PGGAPFEDEF DNRLVHQGIG DATA SEQUENCE VLSMANDGKH SNLSEFFITF KSCEHLNNKH TIFGRVVGGL DVLRQWEKLE DATA SEQUENCE TDKKDKPLKP PKVEEIIVFK NPFE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.599 176.600 -0.002 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.509 32.500 0.015 0.000 1.064 5 K N 2.601 122.983 120.400 -0.031 0.000 2.262 5 K HA 0.239 4.559 4.320 -0.000 0.000 0.288 5 K C -0.751 175.786 176.600 -0.105 0.000 1.090 5 K CA -0.283 55.956 56.287 -0.080 0.000 0.918 5 K CB 0.174 32.604 32.500 -0.116 0.000 1.139 5 K HN 0.451 nan 8.250 nan 0.000 0.462 6 K N 1.410 121.739 120.400 -0.119 0.000 2.400 6 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 6 K C -0.119 176.283 176.600 -0.330 0.000 0.995 6 K CA -0.928 55.214 56.287 -0.242 0.000 0.840 6 K CB 2.091 34.405 32.500 -0.309 0.000 1.293 6 K HN 0.641 nan 8.250 nan 0.000 0.445 7 G N 0.372 108.895 108.800 -0.460 0.000 2.454 7 G HA2 0.676 4.636 3.960 -0.000 0.000 0.329 7 G HA3 0.676 4.636 3.960 -0.000 0.000 0.329 7 G C -1.548 172.941 174.900 -0.685 0.000 1.177 7 G CA -0.332 44.562 45.100 -0.344 0.000 0.951 7 G HN 0.336 nan 8.290 nan 0.000 0.485 8 Y N -0.500 119.828 120.300 0.047 0.000 2.457 8 Y HA 0.612 5.162 4.550 -0.000 0.000 0.343 8 Y C -0.145 175.863 175.900 0.181 0.000 0.994 8 Y CA -0.889 57.254 58.100 0.071 0.000 1.031 8 Y CB 2.463 40.957 38.460 0.057 0.000 1.246 8 Y HN 0.694 nan 8.280 nan 0.000 0.449 9 L N -0.029 121.378 121.223 0.306 0.000 2.540 9 L HA 0.766 5.106 4.340 -0.000 0.000 0.256 9 L C -1.292 175.755 176.870 0.295 0.000 1.001 9 L CA -1.276 53.754 54.840 0.318 0.000 0.843 9 L CB 2.357 44.532 42.059 0.194 0.000 1.436 9 L HN 0.609 nan 8.230 nan 0.000 0.410 10 R N 1.452 122.144 120.500 0.319 0.000 2.437 10 R HA 0.742 5.082 4.340 -0.000 0.000 0.310 10 R C -1.426 174.986 176.300 0.188 0.000 0.955 10 R CA -0.624 55.627 56.100 0.252 0.000 0.851 10 R CB 1.240 31.748 30.300 0.346 0.000 1.161 10 R HN 0.851 nan 8.270 nan 0.000 0.446 11 I N 5.096 125.770 120.570 0.174 0.000 2.312 11 I HA 0.179 4.348 4.170 -0.000 0.000 0.291 11 I C -0.313 175.937 176.117 0.221 0.000 1.031 11 I CA -0.742 60.686 61.300 0.213 0.000 1.293 11 I CB 1.666 39.836 38.000 0.284 0.000 1.403 11 I HN 0.267 nan 8.210 nan 0.000 0.484 12 V N 5.906 125.943 119.914 0.205 0.000 2.350 12 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 12 V C 0.507 176.733 176.094 0.220 0.000 1.028 12 V CA -0.357 62.056 62.300 0.187 0.000 0.860 12 V CB 1.321 33.229 31.823 0.142 0.000 0.990 12 V HN 0.871 nan 8.190 nan 0.000 0.453 13 T N 0.377 115.085 114.554 0.256 0.000 2.949 13 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 13 T C 1.275 176.095 174.700 0.201 0.000 1.034 13 T CA 0.191 62.451 62.100 0.268 0.000 1.018 13 T CB 1.665 70.760 68.868 0.379 0.000 1.135 13 T HN 0.704 nan 8.240 nan 0.000 0.532 14 T N -1.256 113.394 114.554 0.160 0.000 3.077 14 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 14 T C 0.909 175.691 174.700 0.137 0.000 1.146 14 T CA 0.855 63.028 62.100 0.121 0.000 1.091 14 T CB -0.413 68.505 68.868 0.085 0.000 0.892 14 T HN 0.734 nan 8.240 nan 0.000 0.533 15 Q N 0.530 120.455 119.800 0.208 0.000 2.139 15 Q HA 0.500 4.840 4.340 -0.000 0.000 0.301 15 Q C 0.169 176.401 176.000 0.387 0.000 0.874 15 Q CA -0.371 55.599 55.803 0.278 0.000 1.116 15 Q CB 1.188 30.094 28.738 0.281 0.000 1.278 15 Q HN 0.666 nan 8.270 nan 0.000 0.426 16 G N 0.201 109.152 108.800 0.251 0.000 2.459 16 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 16 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 16 G C -0.922 174.071 174.900 0.155 0.000 1.303 16 G CA -0.921 44.266 45.100 0.146 0.000 0.907 16 G HN 0.045 nan 8.290 nan 0.000 0.632 17 S N -0.700 115.035 115.700 0.059 0.000 2.568 17 S HA 0.858 5.328 4.470 -0.000 0.000 0.302 17 S C -0.164 174.431 174.600 -0.008 0.000 1.082 17 S CA -0.713 57.530 58.200 0.073 0.000 1.009 17 S CB 1.500 64.749 63.200 0.082 0.000 1.069 17 S HN 0.698 nan 8.310 nan 0.000 0.500 18 L N 2.645 123.885 121.223 0.029 0.000 2.381 18 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 18 L C -0.851 176.029 176.870 0.017 0.000 0.988 18 L CA -0.946 53.878 54.840 -0.026 0.000 0.824 18 L CB 1.589 43.623 42.059 -0.042 0.000 1.263 18 L HN 0.457 nan 8.230 nan 0.000 0.410 19 N N 3.693 122.385 118.700 -0.013 0.000 2.444 19 N HA 0.582 5.322 4.740 -0.000 0.000 0.271 19 N C -0.878 174.621 175.510 -0.018 0.000 1.069 19 N CA -0.022 53.031 53.050 0.006 0.000 0.965 19 N CB 1.705 40.175 38.487 -0.028 0.000 1.092 19 N HN 0.424 nan 8.380 nan 0.000 0.476 20 I N 0.531 121.101 120.570 0.000 0.000 2.545 20 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 20 I C 0.134 176.195 176.117 -0.095 0.000 1.040 20 I CA -0.665 60.577 61.300 -0.097 0.000 1.068 20 I CB 2.189 40.077 38.000 -0.186 0.000 1.251 20 I HN 0.378 nan 8.210 nan 0.000 0.424 21 E N 6.267 126.341 120.200 -0.210 0.000 2.156 21 E HA 0.390 4.740 4.350 -0.000 0.000 0.279 21 E C -1.485 174.756 176.600 -0.598 0.000 0.965 21 E CA -0.767 55.386 56.400 -0.411 0.000 0.789 21 E CB 1.063 30.602 29.700 -0.268 0.000 1.098 21 E HN 0.322 nan 8.360 nan 0.000 0.397 22 L N 5.075 125.958 121.223 -0.566 0.000 2.290 22 L HA 0.150 4.490 4.340 -0.000 0.000 0.284 22 L C 0.025 176.676 176.870 -0.366 0.000 1.078 22 L CA -0.327 54.245 54.840 -0.446 0.000 0.815 22 L CB 0.842 42.774 42.059 -0.212 0.000 1.162 22 L HN 0.620 nan 8.230 nan 0.000 0.435 23 H N 4.526 123.521 119.070 -0.125 0.000 2.970 23 H HA 0.188 4.744 4.556 -0.000 0.000 0.226 23 H C 1.178 176.507 175.328 0.002 0.000 1.909 23 H CA 0.289 56.294 56.048 -0.071 0.000 1.388 23 H CB -0.090 29.644 29.762 -0.046 0.000 1.773 23 H HN 0.714 nan 8.280 nan 0.000 0.559 24 A N 1.611 124.470 122.820 0.065 0.000 2.125 24 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 24 A C 1.975 179.606 177.584 0.079 0.000 1.156 24 A CA 1.194 53.291 52.037 0.101 0.000 0.671 24 A CB -0.001 18.941 19.000 -0.097 0.000 0.794 24 A HN 0.529 nan 8.150 nan 0.000 0.459 25 D N -0.732 119.695 120.400 0.045 0.000 2.234 25 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 25 D C 1.558 177.890 176.300 0.053 0.000 0.962 25 D CA 1.168 55.188 54.000 0.032 0.000 0.855 25 D CB -0.329 40.477 40.800 0.010 0.000 0.951 25 D HN 0.522 nan 8.370 nan 0.000 0.500 26 M N -0.644 119.000 119.600 0.075 0.000 2.338 26 M HA 0.350 4.830 4.480 -0.000 0.000 0.276 26 M C 0.476 176.833 176.300 0.096 0.000 1.057 26 M CA 0.184 55.522 55.300 0.063 0.000 1.079 26 M CB 1.456 34.068 32.600 0.019 0.000 1.547 26 M HN 0.063 nan 8.290 nan 0.000 0.549 27 A N 0.911 123.816 122.820 0.141 0.000 3.355 27 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 27 A C -2.097 175.586 177.584 0.165 0.000 0.973 27 A CA -0.957 51.172 52.037 0.153 0.000 0.933 27 A CB -0.129 19.000 19.000 0.214 0.000 1.138 27 A HN 0.026 nan 8.150 nan 0.000 0.490 28 P HA -0.213 nan 4.420 nan 0.000 0.216 28 P C 1.284 178.628 177.300 0.072 0.000 1.150 28 P CA 1.169 64.425 63.100 0.261 0.000 0.837 28 P CB 0.215 32.058 31.700 0.237 0.000 0.786 29 R N 0.109 120.597 120.500 -0.019 0.000 2.066 29 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 29 R C 2.532 178.634 176.300 -0.330 0.000 1.131 29 R CA 1.565 57.588 56.100 -0.129 0.000 0.955 29 R CB -1.827 28.381 30.300 -0.153 0.000 0.851 29 R HN 0.162 nan 8.270 nan 0.000 0.432 30 A N 0.904 123.607 122.820 -0.195 0.000 1.908 30 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 30 A C 2.658 180.064 177.584 -0.298 0.000 1.181 30 A CA 1.804 53.690 52.037 -0.253 0.000 0.627 30 A CB -0.918 17.977 19.000 -0.174 0.000 0.818 30 A HN 0.421 nan 8.150 nan 0.000 0.445 31 C N -1.051 118.231 119.300 -0.031 0.000 2.453 31 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 31 C C 2.505 177.520 174.990 0.041 0.000 1.262 31 C CA 1.026 60.135 59.018 0.152 0.000 1.718 31 C CB -1.094 26.843 27.740 0.328 0.000 2.031 31 C HN 0.713 nan 8.230 nan 0.000 0.480 32 D N 0.667 120.901 120.400 -0.277 0.000 2.104 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 32 D C 2.361 178.336 176.300 -0.541 0.000 0.994 32 D CA 1.860 55.476 54.000 -0.641 0.000 0.830 32 D CB -0.326 39.938 40.800 -0.893 0.000 0.959 32 D HN 0.399 nan 8.370 nan 0.000 0.452 33 S N -1.343 113.873 115.700 -0.806 0.000 2.359 33 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 33 S C 2.046 176.380 174.600 -0.443 0.000 1.035 33 S CA 1.129 58.687 58.200 -1.070 0.000 1.018 33 S CB -0.801 61.591 63.200 -1.346 0.000 0.876 33 S HN 0.363 nan 8.310 nan 0.000 0.448 34 F N 1.709 121.469 119.950 -0.316 0.000 2.095 34 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 34 F C 1.949 177.760 175.800 0.019 0.000 1.104 34 F CA 1.678 59.653 58.000 -0.042 0.000 1.232 34 F CB -0.295 38.709 39.000 0.007 0.000 0.987 34 F HN 0.198 nan 8.300 nan 0.000 0.475 35 L N -0.200 121.135 121.223 0.187 0.000 2.083 35 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 35 L C 2.531 179.391 176.870 -0.016 0.000 1.083 35 L CA 1.235 56.152 54.840 0.129 0.000 0.752 35 L CB -0.578 41.588 42.059 0.178 0.000 0.899 35 L HN 0.049 nan 8.230 nan 0.000 0.433 36 R N -0.206 120.211 120.500 -0.138 0.000 2.115 36 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 36 R C 2.216 178.393 176.300 -0.205 0.000 1.111 36 R CA 1.008 56.996 56.100 -0.186 0.000 0.976 36 R CB -0.249 29.872 30.300 -0.299 0.000 0.870 36 R HN 0.364 nan 8.270 nan 0.000 0.445 37 L N -0.457 120.603 121.223 -0.272 0.000 2.109 37 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 37 L C 2.457 179.236 176.870 -0.153 0.000 1.086 37 L CA 0.700 55.324 54.840 -0.360 0.000 0.760 37 L CB -0.333 41.288 42.059 -0.730 0.000 0.910 37 L HN 0.284 nan 8.230 nan 0.000 0.437 38 C N -0.035 119.238 119.300 -0.045 0.000 2.429 38 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 38 C C 3.096 178.096 174.990 0.017 0.000 1.262 38 C CA 0.724 59.772 59.018 0.049 0.000 1.733 38 C CB -1.024 26.755 27.740 0.066 0.000 2.010 38 C HN 0.606 nan 8.230 nan 0.000 0.483 39 A N -0.618 122.195 122.820 -0.012 0.000 2.076 39 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 39 A C 2.050 179.623 177.584 -0.019 0.000 1.160 39 A CA 1.826 53.855 52.037 -0.014 0.000 0.653 39 A CB -0.365 18.622 19.000 -0.021 0.000 0.801 39 A HN 0.435 nan 8.150 nan 0.000 0.455 40 V N -1.316 118.580 119.914 -0.030 0.000 3.528 40 V HA 0.089 4.209 4.120 -0.000 0.000 0.294 40 V C 0.523 176.613 176.094 -0.005 0.000 1.404 40 V CA 0.653 62.938 62.300 -0.026 0.000 1.065 40 V CB -0.598 31.197 31.823 -0.048 0.000 0.904 40 V HN 0.661 nan 8.190 nan 0.000 0.435 41 K N -1.654 118.753 120.400 0.011 0.000 3.446 41 K HA -0.328 3.992 4.320 -0.000 0.000 0.312 41 K C 1.019 177.631 176.600 0.019 0.000 1.329 41 K CA 1.174 57.478 56.287 0.029 0.000 0.935 41 K CB -2.228 30.280 32.500 0.014 0.000 1.281 41 K HN 0.603 nan 8.250 nan 0.000 0.457 42 Y N 0.445 120.629 120.300 -0.194 0.000 2.181 42 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 42 Y C 1.661 177.352 175.900 -0.347 0.000 1.179 42 Y CA 2.187 60.085 58.100 -0.338 0.000 1.179 42 Y CB -0.168 37.957 38.460 -0.559 0.000 0.973 42 Y HN 0.177 nan 8.280 nan 0.000 0.519 43 F N 0.266 120.263 119.950 0.078 0.000 2.780 43 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 43 F C 0.563 176.356 175.800 -0.011 0.000 1.146 43 F CA 0.042 58.056 58.000 0.024 0.000 1.428 43 F CB -0.498 38.541 39.000 0.065 0.000 1.115 43 F HN -0.110 nan 8.300 nan 0.000 0.583 44 D N 1.166 121.635 120.400 0.115 0.000 2.450 44 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 44 D C 0.609 176.922 176.300 0.022 0.000 1.162 44 D CA 0.801 54.846 54.000 0.074 0.000 0.879 44 D CB 0.224 41.049 40.800 0.041 0.000 1.163 44 D HN 0.112 nan 8.370 nan 0.000 0.472 45 D N -0.765 119.661 120.400 0.043 0.000 2.911 45 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 45 D C 0.242 176.543 176.300 0.001 0.000 1.041 45 D CA 1.344 55.353 54.000 0.016 0.000 1.013 45 D CB -1.648 39.144 40.800 -0.013 0.000 1.093 45 D HN 0.582 nan 8.370 nan 0.000 0.431 46 T N -0.456 114.105 114.554 0.013 0.000 2.860 46 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 46 T C 1.055 175.758 174.700 0.005 0.000 1.045 46 T CA -0.528 61.571 62.100 -0.002 0.000 1.071 46 T CB 1.541 70.437 68.868 0.048 0.000 0.985 46 T HN 0.403 nan 8.240 nan 0.000 0.537 47 I N -2.429 118.121 120.570 -0.033 0.000 3.023 47 I HA 0.703 4.873 4.170 -0.000 0.000 0.312 47 I C -1.003 175.017 176.117 -0.161 0.000 1.056 47 I CA -1.852 59.439 61.300 -0.016 0.000 1.033 47 I CB 1.511 39.526 38.000 0.025 0.000 1.233 47 I HN 0.465 nan 8.210 nan 0.000 0.462 48 F N 2.590 122.467 119.950 -0.122 0.000 2.350 48 F HA 0.309 4.836 4.527 -0.000 0.000 0.365 48 F C 1.468 177.176 175.800 -0.154 0.000 1.122 48 F CA -0.251 57.623 58.000 -0.210 0.000 1.139 48 F CB 0.374 39.157 39.000 -0.362 0.000 1.220 48 F HN 0.537 nan 8.300 nan 0.000 0.499 49 H N 1.989 121.044 119.070 -0.026 0.000 2.648 49 H HA 0.289 4.845 4.556 -0.000 0.000 0.265 49 H C 0.264 175.592 175.328 0.000 0.000 0.961 49 H CA -0.168 55.866 56.048 -0.022 0.000 1.185 49 H CB 0.580 30.312 29.762 -0.050 0.000 1.449 49 H HN 0.478 nan 8.280 nan 0.000 0.523 50 R N 0.745 121.045 120.500 -0.334 0.000 2.514 50 R HA 0.447 4.787 4.340 -0.000 0.000 0.296 50 R C -2.057 174.194 176.300 -0.081 0.000 1.012 50 R CA -0.440 55.570 56.100 -0.150 0.000 0.897 50 R CB 1.974 32.170 30.300 -0.174 0.000 1.184 50 R HN 0.276 nan 8.270 nan 0.000 0.440 51 C N 7.332 126.650 119.300 0.030 0.000 2.432 51 C HA 0.592 5.052 4.460 -0.000 0.000 0.334 51 C C -1.075 174.023 174.990 0.181 0.000 1.155 51 C CA -0.536 58.560 59.018 0.130 0.000 1.335 51 C CB 0.202 28.026 27.740 0.141 0.000 1.964 51 C HN 0.869 nan 8.230 nan 0.000 0.444 52 I N 5.977 126.707 120.570 0.266 0.000 2.439 52 I HA 0.425 4.595 4.170 -0.000 0.000 0.283 52 I C 0.428 176.769 176.117 0.373 0.000 1.023 52 I CA -0.447 61.025 61.300 0.287 0.000 1.100 52 I CB 1.130 39.344 38.000 0.357 0.000 1.238 52 I HN 0.616 nan 8.210 nan 0.000 0.445 53 R N 4.975 125.599 120.500 0.205 0.000 2.566 53 R HA -0.066 4.274 4.340 -0.000 0.000 0.273 53 R C 0.549 176.969 176.300 0.200 0.000 0.981 53 R CA 1.154 57.312 56.100 0.097 0.000 1.091 53 R CB -0.026 30.286 30.300 0.020 0.000 0.924 53 R HN 0.799 nan 8.270 nan 0.000 0.411 54 N N 0.533 119.343 118.700 0.183 0.000 2.778 54 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 54 N C -0.544 175.208 175.510 0.403 0.000 1.069 54 N CA 0.946 54.139 53.050 0.239 0.000 0.831 54 N CB -0.516 38.055 38.487 0.141 0.000 1.142 54 N HN 0.478 nan 8.380 nan 0.000 0.573 55 F N 0.316 120.460 119.950 0.323 0.000 1.963 55 F HA 0.588 5.115 4.527 -0.000 0.000 0.218 55 F C -0.396 175.510 175.800 0.176 0.000 1.249 55 F CA 0.721 58.850 58.000 0.215 0.000 1.294 55 F CB 0.144 39.218 39.000 0.125 0.000 1.877 55 F HN -0.054 nan 8.300 nan 0.000 0.210 56 M N 0.849 120.237 119.600 -0.352 0.000 2.773 56 M HA 0.478 4.958 4.480 -0.000 0.000 0.270 56 M C -1.940 173.999 176.300 -0.601 0.000 1.238 56 M CA -0.757 54.086 55.300 -0.762 0.000 0.832 56 M CB 1.735 33.836 32.600 -0.833 0.000 1.672 56 M HN 0.251 nan 8.290 nan 0.000 0.480 57 I N 0.606 120.805 120.570 -0.618 0.000 2.530 57 I HA 0.622 4.792 4.170 -0.000 0.000 0.297 57 I C -1.337 174.771 176.117 -0.016 0.000 1.011 57 I CA -0.430 60.773 61.300 -0.162 0.000 1.107 57 I CB 1.896 39.919 38.000 0.038 0.000 1.285 57 I HN 0.917 nan 8.210 nan 0.000 0.436 58 Q N 4.861 124.624 119.800 -0.061 0.000 2.365 58 Q HA 0.725 5.065 4.340 -0.000 0.000 0.269 58 Q C -1.037 174.673 176.000 -0.484 0.000 1.061 58 Q CA -0.676 54.985 55.803 -0.238 0.000 0.816 58 Q CB 2.287 30.802 28.738 -0.372 0.000 1.325 58 Q HN 0.897 nan 8.270 nan 0.000 0.446 59 G N -0.327 107.969 108.800 -0.839 0.000 2.815 59 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 59 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 59 G C 0.058 174.491 174.900 -0.779 0.000 1.277 59 G CA -0.168 44.308 45.100 -1.041 0.000 0.795 59 G HN 1.119 nan 8.290 nan 0.000 0.528 60 G N -1.160 107.428 108.800 -0.353 0.000 2.136 60 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 60 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 60 G C 0.464 175.556 174.900 0.321 0.000 0.989 60 G CA 0.831 46.157 45.100 0.376 0.000 0.682 60 G HN 0.678 nan 8.290 nan 0.000 0.522 61 R N 0.288 120.858 120.500 0.118 0.000 2.196 61 R HA 0.634 4.974 4.340 -0.000 0.000 0.340 61 R C 1.753 178.016 176.300 -0.061 0.000 1.043 61 R CA 0.465 56.587 56.100 0.037 0.000 0.883 61 R CB 0.354 30.590 30.300 -0.106 0.000 1.078 61 R HN 0.396 nan 8.270 nan 0.000 0.462 62 A N 4.197 126.965 122.820 -0.085 0.000 1.940 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 62 A C 1.536 179.020 177.584 -0.167 0.000 1.176 62 A CA 1.508 53.396 52.037 -0.249 0.000 0.631 62 A CB -0.224 18.638 19.000 -0.230 0.000 0.814 62 A HN 0.872 nan 8.150 nan 0.000 0.446 63 E N -0.336 119.798 120.200 -0.110 0.000 2.265 63 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 63 E C 1.256 177.789 176.600 -0.112 0.000 0.996 63 E CA 0.754 57.094 56.400 -0.100 0.000 0.832 63 E CB -0.173 29.475 29.700 -0.086 0.000 0.756 63 E HN 0.649 nan 8.360 nan 0.000 0.491 64 L N -0.019 121.126 121.223 -0.131 0.000 2.728 64 L HA 0.211 4.551 4.340 -0.000 0.000 0.238 64 L C 0.762 177.578 176.870 -0.090 0.000 1.143 64 L CA -0.431 54.339 54.840 -0.117 0.000 0.937 64 L CB 0.239 42.203 42.059 -0.158 0.000 1.225 64 L HN -0.075 nan 8.230 nan 0.000 0.507 65 R N 1.929 122.364 120.500 -0.108 0.000 2.484 65 R HA 0.035 4.375 4.340 -0.000 0.000 0.293 65 R C -0.316 175.942 176.300 -0.071 0.000 1.023 65 R CA 0.345 56.384 56.100 -0.102 0.000 1.037 65 R CB 0.381 30.586 30.300 -0.159 0.000 0.951 65 R HN 0.255 nan 8.270 nan 0.000 0.418 66 Q N 6.160 125.932 119.800 -0.046 0.000 2.398 66 Q HA 0.269 4.609 4.340 -0.000 0.000 0.251 66 Q C -1.835 174.150 176.000 -0.025 0.000 0.999 66 Q CA -2.028 53.757 55.803 -0.030 0.000 0.874 66 Q CB 1.575 30.304 28.738 -0.015 0.000 1.215 66 Q HN 0.564 nan 8.270 nan 0.000 0.470 75 Q N 1.220 120.990 119.800 -0.049 0.000 2.227 75 Q HA 0.407 4.747 4.340 -0.000 0.000 0.245 75 Q C -0.873 175.087 176.000 -0.067 0.000 0.926 75 Q CA -0.023 55.739 55.803 -0.068 0.000 0.895 75 Q CB 1.824 30.483 28.738 -0.133 0.000 1.230 75 Q HN 0.265 nan 8.270 nan 0.000 0.450 76 S N 2.637 118.315 115.700 -0.035 0.000 2.516 76 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 76 S C -1.481 173.076 174.600 -0.072 0.000 1.286 76 S CA -1.020 57.173 58.200 -0.010 0.000 1.066 76 S CB 0.375 63.627 63.200 0.087 0.000 0.884 76 S HN 0.354 nan 8.310 nan 0.000 0.491 77 P HA 0.043 nan 4.420 nan 0.000 0.230 77 P C 0.206 177.476 177.300 -0.050 0.000 1.168 77 P CA 0.335 63.393 63.100 -0.069 0.000 0.793 77 P CB 0.195 31.865 31.700 -0.050 0.000 0.851 78 R N 0.491 120.983 120.500 -0.013 0.000 2.428 78 R HA 0.399 4.739 4.340 -0.000 0.000 0.294 78 R C -0.263 176.075 176.300 0.063 0.000 1.000 78 R CA -0.387 55.719 56.100 0.011 0.000 0.960 78 R CB 0.672 30.981 30.300 0.015 0.000 1.076 78 R HN -0.108 nan 8.270 nan 0.000 0.475 79 S N 4.476 120.220 115.700 0.074 0.000 2.533 79 S HA 0.211 4.681 4.470 -0.000 0.000 0.282 79 S C 0.150 174.815 174.600 0.109 0.000 1.304 79 S CA -0.237 58.055 58.200 0.154 0.000 1.063 79 S CB 0.076 63.351 63.200 0.125 0.000 0.881 79 S HN 0.497 nan 8.310 nan 0.000 0.493 80 I N -0.500 120.120 120.570 0.082 0.000 2.969 80 I HA 0.676 4.846 4.170 -0.000 0.000 0.307 80 I C 0.100 176.131 176.117 -0.143 0.000 1.149 80 I CA -1.124 60.159 61.300 -0.028 0.000 1.008 80 I CB 2.047 40.023 38.000 -0.040 0.000 1.232 80 I HN 0.547 nan 8.210 nan 0.000 0.435 81 S N 1.795 117.469 115.700 -0.043 0.000 2.641 81 S HA 0.465 4.935 4.470 -0.000 0.000 0.261 81 S C 0.979 175.403 174.600 -0.293 0.000 1.257 81 S CA 0.002 58.177 58.200 -0.041 0.000 0.983 81 S CB 1.106 64.488 63.200 0.305 0.000 0.990 81 S HN 1.053 nan 8.310 nan 0.000 0.572 82 G N -0.817 107.662 108.800 -0.536 0.000 3.042 82 G HA2 0.271 4.231 3.960 -0.000 0.000 0.212 82 G HA3 0.271 4.231 3.960 -0.000 0.000 0.212 82 G C -0.139 174.453 174.900 -0.513 0.000 1.166 82 G CA -0.393 44.362 45.100 -0.575 0.000 0.767 82 G HN 0.478 nan 8.290 nan 0.000 0.546 83 F N 0.922 120.780 119.950 -0.154 0.000 2.406 83 F HA 0.400 4.927 4.527 -0.000 0.000 0.327 83 F C -1.794 173.952 175.800 -0.090 0.000 1.153 83 F CA -2.960 54.960 58.000 -0.133 0.000 1.218 83 F CB 0.218 39.139 39.000 -0.130 0.000 1.215 83 F HN -0.189 nan 8.300 nan 0.000 0.570 84 P HA 0.186 nan 4.420 nan 0.000 0.264 84 P C 0.699 178.030 177.300 0.052 0.000 1.193 84 P CA 1.115 64.245 63.100 0.050 0.000 0.763 84 P CB 0.472 32.191 31.700 0.032 0.000 0.810 85 G N 2.712 111.529 108.800 0.029 0.000 2.299 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 85 G C 0.941 175.862 174.900 0.036 0.000 1.027 85 G CA 0.303 45.420 45.100 0.028 0.000 0.619 85 G HN 1.079 nan 8.290 nan 0.000 0.513 86 G N -0.017 108.814 108.800 0.051 0.000 2.155 86 G HA2 0.166 4.126 3.960 -0.000 0.000 0.257 86 G HA3 0.166 4.126 3.960 -0.000 0.000 0.257 86 G C 0.976 175.924 174.900 0.081 0.000 0.983 86 G CA 1.239 46.364 45.100 0.041 0.000 0.676 86 G HN 2.397 nan 8.290 nan 0.000 0.528 87 A N 0.784 123.668 122.820 0.108 0.000 2.466 87 A HA 0.616 4.936 4.320 -0.000 0.000 0.238 87 A C -0.888 176.794 177.584 0.163 0.000 1.074 87 A CA -0.206 51.893 52.037 0.103 0.000 0.774 87 A CB 0.248 19.294 19.000 0.077 0.000 1.015 87 A HN 0.315 nan 8.150 nan 0.000 0.498 88 P HA 0.334 nan 4.420 nan 0.000 0.272 88 P C -0.848 176.518 177.300 0.109 0.000 1.223 88 P CA 0.237 63.361 63.100 0.041 0.000 0.784 88 P CB 0.323 32.005 31.700 -0.030 0.000 0.923 89 F N -1.581 118.421 119.950 0.087 0.000 2.523 89 F HA 0.594 5.121 4.527 -0.000 0.000 0.329 89 F C 0.381 176.207 175.800 0.044 0.000 1.061 89 F CA -1.607 56.423 58.000 0.049 0.000 0.967 89 F CB 0.623 39.695 39.000 0.120 0.000 1.218 89 F HN 0.190 nan 8.300 nan 0.000 0.480 90 E N 1.187 121.471 120.200 0.139 0.000 2.418 90 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 90 E C -0.681 176.037 176.600 0.197 0.000 1.070 90 E CA -0.318 56.129 56.400 0.079 0.000 0.931 90 E CB 0.389 29.932 29.700 -0.262 0.000 0.954 90 E HN 0.515 nan 8.360 nan 0.000 0.439 91 D N 1.885 122.466 120.400 0.302 0.000 2.368 91 D HA 0.066 4.706 4.640 -0.000 0.000 0.240 91 D C -0.401 175.679 176.300 -0.366 0.000 1.169 91 D CA 0.672 54.562 54.000 -0.182 0.000 0.906 91 D CB 0.640 41.142 40.800 -0.497 0.000 1.187 91 D HN 0.315 nan 8.370 nan 0.000 0.435 92 E N 0.528 120.385 120.200 -0.572 0.000 2.343 92 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 92 E C -1.051 175.356 176.600 -0.322 0.000 0.908 92 E CA -0.499 55.696 56.400 -0.343 0.000 0.814 92 E CB 0.893 30.564 29.700 -0.049 0.000 1.302 92 E HN 0.154 nan 8.360 nan 0.000 0.408 93 F N 1.151 121.166 119.950 0.107 0.000 2.507 93 F HA 0.560 5.087 4.527 -0.000 0.000 0.327 93 F C 0.253 176.089 175.800 0.060 0.000 1.068 93 F CA -1.036 57.016 58.000 0.087 0.000 0.965 93 F CB 1.423 40.474 39.000 0.084 0.000 1.192 93 F HN 0.187 nan 8.300 nan 0.000 0.476 94 D N 0.418 120.968 120.400 0.250 0.000 2.977 94 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 94 D C -0.164 176.186 176.300 0.083 0.000 1.267 94 D CA -0.332 53.742 54.000 0.124 0.000 0.884 94 D CB 1.416 42.255 40.800 0.065 0.000 1.667 94 D HN 0.631 nan 8.370 nan 0.000 0.536 95 N N 1.070 119.805 118.700 0.058 0.000 2.443 95 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 95 N C 1.284 176.800 175.510 0.009 0.000 1.037 95 N CA 0.778 53.848 53.050 0.033 0.000 0.896 95 N CB 0.347 38.851 38.487 0.029 0.000 0.959 95 N HN 0.189 nan 8.380 nan 0.000 0.442 96 R N 0.168 120.663 120.500 -0.008 0.000 2.275 96 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 96 R C -0.095 176.162 176.300 -0.071 0.000 0.989 96 R CA 0.381 56.456 56.100 -0.040 0.000 1.016 96 R CB 0.287 30.553 30.300 -0.057 0.000 0.918 96 R HN 0.150 nan 8.270 nan 0.000 0.473 97 L N 2.271 123.460 121.223 -0.057 0.000 2.283 97 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 97 L C -0.521 176.313 176.870 -0.061 0.000 1.033 97 L CA -0.839 53.951 54.840 -0.082 0.000 0.848 97 L CB 1.410 43.429 42.059 -0.068 0.000 1.226 97 L HN -0.131 nan 8.230 nan 0.000 0.429 98 V N -0.770 119.098 119.914 -0.077 0.000 2.914 98 V HA 0.419 4.539 4.120 -0.000 0.000 0.314 98 V C -0.209 175.830 176.094 -0.091 0.000 1.084 98 V CA -0.969 61.304 62.300 -0.045 0.000 0.963 98 V CB 1.683 33.518 31.823 0.020 0.000 1.025 98 V HN 0.584 nan 8.190 nan 0.000 0.432 99 H N 1.739 120.838 119.070 0.049 0.000 2.970 99 H HA 0.403 4.959 4.556 -0.000 0.000 0.226 99 H C 0.092 175.459 175.328 0.066 0.000 1.909 99 H CA 0.492 56.578 56.048 0.063 0.000 1.388 99 H CB -0.182 29.635 29.762 0.092 0.000 1.773 99 H HN 0.754 nan 8.280 nan 0.000 0.559 100 Q N 1.269 121.131 119.800 0.102 0.000 2.322 100 Q HA 0.447 4.787 4.340 -0.000 0.000 0.265 100 Q C 0.369 176.412 176.000 0.071 0.000 0.985 100 Q CA -0.213 55.643 55.803 0.087 0.000 0.849 100 Q CB 1.322 30.093 28.738 0.054 0.000 1.274 100 Q HN 0.780 nan 8.270 nan 0.000 0.449 101 G N 2.763 111.615 108.800 0.087 0.000 2.752 101 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.234 101 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.234 101 G C -0.517 174.432 174.900 0.082 0.000 1.367 101 G CA -0.272 44.874 45.100 0.077 0.000 0.879 101 G HN 0.808 nan 8.290 nan 0.000 0.563 102 I N 0.998 121.612 120.570 0.073 0.000 2.638 102 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 102 I C 1.540 177.670 176.117 0.021 0.000 1.088 102 I CA 1.593 62.938 61.300 0.076 0.000 1.397 102 I CB 0.729 38.780 38.000 0.084 0.000 1.414 102 I HN 2.490 nan 8.210 nan 0.000 0.566 103 G N 4.795 113.591 108.800 -0.007 0.000 2.132 103 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.234 103 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.234 103 G C -0.130 174.708 174.900 -0.103 0.000 0.989 103 G CA 0.001 45.064 45.100 -0.061 0.000 0.676 103 G HN 0.599 nan 8.290 nan 0.000 0.522 104 V N 1.065 120.921 119.914 -0.097 0.000 2.488 104 V HA 0.551 4.671 4.120 -0.000 0.000 0.277 104 V C 0.628 176.557 176.094 -0.276 0.000 1.046 104 V CA -0.452 61.752 62.300 -0.160 0.000 0.986 104 V CB 1.538 33.291 31.823 -0.117 0.000 0.989 104 V HN 0.456 nan 8.190 nan 0.000 0.475 105 L N 5.562 126.547 121.223 -0.397 0.000 2.257 105 L HA 0.696 5.036 4.340 -0.000 0.000 0.290 105 L C -0.008 176.475 176.870 -0.644 0.000 1.044 105 L CA 0.951 55.447 54.840 -0.574 0.000 0.810 105 L CB 1.326 42.891 42.059 -0.824 0.000 1.193 105 L HN 0.707 nan 8.230 nan 0.000 0.425 106 S N 5.021 120.368 115.700 -0.589 0.000 2.569 106 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 106 S C -0.674 173.964 174.600 0.062 0.000 1.111 106 S CA -0.862 57.144 58.200 -0.324 0.000 0.887 106 S CB 1.130 63.970 63.200 -0.600 0.000 1.095 106 S HN 0.563 nan 8.310 nan 0.000 0.476 107 M N 3.137 123.009 119.600 0.454 0.000 2.200 107 M HA 0.376 4.856 4.480 -0.000 0.000 0.355 107 M C 0.498 177.196 176.300 0.662 0.000 1.283 107 M CA -0.303 55.300 55.300 0.505 0.000 1.124 107 M CB 0.354 33.140 32.600 0.310 0.000 1.625 107 M HN 0.787 nan 8.290 nan 0.000 0.463 108 A N 4.686 127.862 122.820 0.593 0.000 2.371 108 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 108 A C 0.148 177.951 177.584 0.364 0.000 1.089 108 A CA -0.363 51.976 52.037 0.504 0.000 0.794 108 A CB 0.132 19.328 19.000 0.326 0.000 1.029 108 A HN 0.960 nan 8.150 nan 0.000 0.488 109 N N -0.445 118.454 118.700 0.332 0.000 3.039 109 N HA 0.415 5.155 4.740 -0.000 0.000 0.257 109 N C -1.645 173.935 175.510 0.118 0.000 1.497 109 N CA -0.746 52.395 53.050 0.153 0.000 0.861 109 N CB 0.925 39.442 38.487 0.050 0.000 1.479 109 N HN 0.194 nan 8.380 nan 0.000 0.547 110 D N -1.007 119.424 120.400 0.052 0.000 2.892 110 D HA 0.466 5.106 4.640 -0.000 0.000 0.291 110 D C 0.213 176.519 176.300 0.009 0.000 1.341 110 D CA 0.546 54.570 54.000 0.040 0.000 0.844 110 D CB 0.043 40.864 40.800 0.034 0.000 1.093 110 D HN 0.927 nan 8.370 nan 0.000 0.480 111 G N 0.778 109.566 108.800 -0.020 0.000 2.498 111 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.651 111 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.651 111 G C -0.402 174.444 174.900 -0.089 0.000 1.284 111 G CA -1.131 43.939 45.100 -0.051 0.000 0.950 111 G HN 0.167 nan 8.290 nan 0.000 0.511 112 K N 0.792 121.120 120.400 -0.121 0.000 2.511 112 K HA 0.065 4.385 4.320 -0.000 0.000 0.277 112 K C 0.602 177.081 176.600 -0.203 0.000 1.025 112 K CA 0.913 57.043 56.287 -0.262 0.000 1.112 112 K CB -0.181 32.183 32.500 -0.228 0.000 0.859 112 K HN 0.840 nan 8.250 nan 0.000 0.485 113 H N 0.505 119.553 119.070 -0.038 0.000 2.677 113 H HA -0.136 4.420 4.556 -0.000 0.000 0.321 113 H C -0.299 174.968 175.328 -0.102 0.000 1.171 113 H CA 1.208 57.209 56.048 -0.078 0.000 1.139 113 H CB -1.980 27.755 29.762 -0.045 0.000 1.515 113 H HN 0.601 nan 8.280 nan 0.000 0.423 114 S N -0.849 114.819 115.700 -0.054 0.000 2.668 114 S HA 0.193 4.663 4.470 -0.000 0.000 0.244 114 S C 0.097 174.605 174.600 -0.154 0.000 1.140 114 S CA -0.917 57.239 58.200 -0.073 0.000 1.134 114 S CB 0.603 63.787 63.200 -0.027 0.000 0.954 114 S HN 0.248 nan 8.310 nan 0.000 0.490 115 N N 1.687 120.165 118.700 -0.370 0.000 2.422 115 N HA 0.450 5.190 4.740 -0.000 0.000 0.264 115 N C 0.129 175.266 175.510 -0.622 0.000 1.063 115 N CA -0.172 52.504 53.050 -0.622 0.000 0.959 115 N CB 1.675 39.385 38.487 -1.295 0.000 1.087 115 N HN 0.392 nan 8.380 nan 0.000 0.483 116 L N 0.785 121.889 121.223 -0.200 0.000 3.569 116 L HA 0.158 4.498 4.340 -0.000 0.000 0.178 116 L C 1.569 178.519 176.870 0.133 0.000 1.286 116 L CA 0.147 54.990 54.840 0.005 0.000 0.952 116 L CB -0.349 41.730 42.059 0.034 0.000 1.540 116 L HN 0.556 nan 8.230 nan 0.000 0.661 117 S N -2.594 113.221 115.700 0.192 0.000 2.648 117 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 117 S C 0.317 175.281 174.600 0.607 0.000 1.080 117 S CA -0.493 57.924 58.200 0.362 0.000 1.159 117 S CB 0.265 63.597 63.200 0.220 0.000 1.091 117 S HN 0.178 nan 8.310 nan 0.000 0.605 118 E N 1.491 121.940 120.200 0.415 0.000 2.360 118 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 118 E C -0.791 176.092 176.600 0.472 0.000 1.022 118 E CA -0.205 56.411 56.400 0.360 0.000 0.887 118 E CB 0.561 30.400 29.700 0.230 0.000 0.990 118 E HN 0.589 nan 8.360 nan 0.000 0.426 119 F N 1.024 121.176 119.950 0.337 0.000 2.664 119 F HA 0.706 5.233 4.527 -0.000 0.000 0.317 119 F C -1.150 174.848 175.800 0.330 0.000 1.108 119 F CA -1.520 56.691 58.000 0.352 0.000 0.957 119 F CB 0.892 40.124 39.000 0.386 0.000 1.365 119 F HN 0.296 nan 8.300 nan 0.000 0.475 120 F N -0.251 119.856 119.950 0.263 0.000 2.613 120 F HA 0.882 5.409 4.527 0.000 0.000 0.314 120 F C -1.795 174.069 175.800 0.106 0.000 1.075 120 F CA -2.043 55.994 58.000 0.061 0.000 0.945 120 F CB 1.584 40.495 39.000 -0.149 0.000 1.310 120 F HN 0.469 nan 8.300 nan 0.000 0.467 121 I N 2.001 122.646 120.570 0.125 0.000 2.436 121 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 121 I C -0.150 175.847 176.117 -0.200 0.000 1.010 121 I CA -0.925 60.342 61.300 -0.055 0.000 1.098 121 I CB 2.390 40.401 38.000 0.018 0.000 1.266 121 I HN 0.872 nan 8.210 nan 0.000 0.434 122 T N 1.429 115.909 114.554 -0.124 0.000 2.918 122 T HA 0.273 4.623 4.350 -0.000 0.000 0.302 122 T C 0.475 175.091 174.700 -0.139 0.000 1.045 122 T CA 0.030 62.070 62.100 -0.099 0.000 1.114 122 T CB 0.938 69.857 68.868 0.085 0.000 0.965 122 T HN 0.339 nan 8.240 nan 0.000 0.540 123 F N 0.808 120.809 119.950 0.086 0.000 2.500 123 F HA 0.474 5.001 4.527 -0.000 0.000 0.285 123 F C 1.529 177.382 175.800 0.088 0.000 1.088 123 F CA 0.093 58.138 58.000 0.074 0.000 1.432 123 F CB 0.057 39.107 39.000 0.084 0.000 1.131 123 F HN 0.453 nan 8.300 nan 0.000 0.582 124 K N -0.731 119.853 120.400 0.306 0.000 2.469 124 K HA 0.411 4.731 4.320 -0.000 0.000 0.268 124 K C -0.401 176.334 176.600 0.225 0.000 1.027 124 K CA -0.759 55.668 56.287 0.232 0.000 0.893 124 K CB 2.247 34.886 32.500 0.231 0.000 1.460 124 K HN -0.302 nan 8.250 nan 0.000 0.449 125 S N 0.636 116.448 115.700 0.186 0.000 2.560 125 S HA 0.039 4.509 4.470 -0.000 0.000 0.284 125 S C 0.228 174.968 174.600 0.234 0.000 1.327 125 S CA -0.257 58.056 58.200 0.188 0.000 1.055 125 S CB -0.300 62.985 63.200 0.142 0.000 0.868 125 S HN 0.678 nan 8.310 nan 0.000 0.506 126 C N 1.164 120.600 119.300 0.227 0.000 3.235 126 C HA 0.431 4.891 4.460 -0.000 0.000 0.198 126 C C 0.741 175.689 174.990 -0.070 0.000 1.527 126 C CA -0.902 58.210 59.018 0.156 0.000 1.167 126 C CB -1.247 26.637 27.740 0.240 0.000 1.938 126 C HN 0.932 nan 8.230 nan 0.000 0.593 127 E N 1.052 121.313 120.200 0.102 0.000 2.478 127 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 127 E C 1.768 178.392 176.600 0.039 0.000 1.046 127 E CA 0.779 57.236 56.400 0.094 0.000 0.870 127 E CB -0.049 29.726 29.700 0.124 0.000 0.818 127 E HN 0.935 nan 8.360 nan 0.000 0.527 128 H N -0.467 118.617 119.070 0.023 0.000 2.545 128 H HA -0.061 4.495 4.556 -0.000 0.000 0.282 128 H C 1.539 176.863 175.328 -0.006 0.000 1.020 128 H CA 0.464 56.510 56.048 -0.003 0.000 1.243 128 H CB 0.035 29.781 29.762 -0.028 0.000 1.377 128 H HN 0.121 nan 8.280 nan 0.000 0.581 129 L N 1.241 122.209 121.223 -0.425 0.000 2.509 129 L HA 0.084 4.424 4.340 -0.000 0.000 0.222 129 L C 0.161 176.994 176.870 -0.063 0.000 1.123 129 L CA -0.010 54.635 54.840 -0.325 0.000 0.856 129 L CB -0.793 40.797 42.059 -0.780 0.000 0.985 129 L HN 0.095 nan 8.230 nan 0.000 0.456 130 N N 1.951 120.689 118.700 0.062 0.000 2.357 130 N HA -0.073 4.667 4.740 -0.000 0.000 0.257 130 N C 0.583 176.003 175.510 -0.150 0.000 1.250 130 N CA 0.385 53.509 53.050 0.124 0.000 0.862 130 N CB -0.102 38.436 38.487 0.085 0.000 1.066 130 N HN 0.124 nan 8.380 nan 0.000 0.468 131 N N -0.029 118.386 118.700 -0.474 0.000 2.741 131 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 131 N C 0.289 175.130 175.510 -1.115 0.000 1.112 131 N CA 0.924 53.166 53.050 -1.347 0.000 0.750 131 N CB -0.539 37.549 38.487 -0.664 0.000 1.119 131 N HN 0.517 nan 8.380 nan 0.000 0.561 132 K N -0.405 119.704 120.400 -0.484 0.000 2.462 132 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 132 K C -0.229 176.317 176.600 -0.090 0.000 1.268 132 K CA 0.772 56.958 56.287 -0.168 0.000 0.933 132 K CB 0.568 33.049 32.500 -0.033 0.000 1.162 132 K HN 0.341 nan 8.250 nan 0.000 0.527 133 H N -0.218 119.085 119.070 0.387 0.000 2.679 133 H HA 0.257 4.813 4.556 -0.000 0.000 0.360 133 H C -0.826 174.903 175.328 0.669 0.000 1.105 133 H CA -0.644 55.725 56.048 0.535 0.000 1.196 133 H CB 1.952 32.038 29.762 0.541 0.000 1.636 133 H HN -0.145 nan 8.280 nan 0.000 0.531 134 T N 4.616 119.515 114.554 0.575 0.000 2.754 134 T HA 0.130 4.480 4.350 -0.000 0.000 0.282 134 T C 1.151 176.108 174.700 0.429 0.000 0.923 134 T CA -0.125 62.227 62.100 0.418 0.000 1.164 134 T CB -0.626 68.380 68.868 0.230 0.000 0.873 134 T HN 0.278 nan 8.240 nan 0.000 0.537 135 I N 4.982 125.737 120.570 0.309 0.000 2.452 135 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 135 I C 0.839 177.114 176.117 0.263 0.000 1.079 135 I CA 0.067 61.445 61.300 0.129 0.000 1.387 135 I CB 0.312 38.259 38.000 -0.088 0.000 1.404 135 I HN 0.754 nan 8.210 nan 0.000 0.522 136 F N 3.481 123.425 119.950 -0.009 0.000 2.856 136 F HA 0.696 5.222 4.527 -0.000 0.000 0.338 136 F C 0.484 176.179 175.800 -0.176 0.000 1.100 136 F CA -0.329 57.663 58.000 -0.013 0.000 1.150 136 F CB 0.009 38.991 39.000 -0.029 0.000 1.101 136 F HN 0.361 nan 8.300 nan 0.000 0.548 137 G N 1.280 109.678 108.800 -0.670 0.000 2.634 137 G HA2 0.676 4.635 3.960 -0.000 0.000 0.309 137 G HA3 0.676 4.635 3.960 -0.000 0.000 0.309 137 G C -1.877 172.660 174.900 -0.605 0.000 1.299 137 G CA -1.044 43.531 45.100 -0.874 0.000 0.798 137 G HN 0.449 nan 8.290 nan 0.000 0.490 138 R N -1.574 118.608 120.500 -0.531 0.000 2.663 138 R HA 0.644 4.984 4.340 -0.000 0.000 0.267 138 R C -1.603 174.555 176.300 -0.236 0.000 1.038 138 R CA -0.876 55.054 56.100 -0.283 0.000 0.886 138 R CB 1.559 31.788 30.300 -0.118 0.000 1.249 138 R HN 0.432 nan 8.270 nan 0.000 0.463 139 V N 2.959 122.771 119.914 -0.169 0.000 2.470 139 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 139 V C 1.170 177.212 176.094 -0.088 0.000 1.040 139 V CA 0.082 62.306 62.300 -0.128 0.000 1.008 139 V CB 1.267 33.018 31.823 -0.120 0.000 0.990 139 V HN 0.743 nan 8.190 nan 0.000 0.477 140 V N 1.868 121.741 119.914 -0.068 0.000 3.643 140 V HA 0.660 4.780 4.120 -0.000 0.000 0.280 140 V C 0.700 176.763 176.094 -0.052 0.000 1.351 140 V CA 0.639 62.914 62.300 -0.042 0.000 1.073 140 V CB 0.210 32.029 31.823 -0.007 0.000 0.863 140 V HN 0.864 nan 8.190 nan 0.000 0.436 141 G N -1.354 107.408 108.800 -0.063 0.000 2.761 141 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 141 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 141 G C 0.219 175.068 174.900 -0.086 0.000 1.416 141 G CA 0.040 45.098 45.100 -0.069 0.000 1.105 141 G HN 1.285 nan 8.290 nan 0.000 0.565 142 G N 0.299 109.040 108.800 -0.098 0.000 2.167 142 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.194 142 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.194 142 G C 1.036 175.828 174.900 -0.180 0.000 1.027 142 G CA 0.277 45.294 45.100 -0.139 0.000 0.717 142 G HN 0.900 nan 8.290 nan 0.000 0.501 143 L N -0.460 120.685 121.223 -0.130 0.000 2.201 143 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 143 L C 2.348 179.141 176.870 -0.127 0.000 1.105 143 L CA 1.396 56.166 54.840 -0.116 0.000 0.775 143 L CB -0.236 41.783 42.059 -0.068 0.000 0.913 143 L HN 0.170 nan 8.230 nan 0.000 0.440 144 D N -0.435 119.889 120.400 -0.126 0.000 2.224 144 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 144 D C 2.312 178.504 176.300 -0.180 0.000 0.965 144 D CA 0.898 54.826 54.000 -0.121 0.000 0.852 144 D CB 0.138 40.885 40.800 -0.088 0.000 0.947 144 D HN 0.119 nan 8.370 nan 0.000 0.494 145 V N 1.221 120.972 119.914 -0.271 0.000 2.307 145 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 145 V C 2.697 178.342 176.094 -0.748 0.000 1.045 145 V CA 0.973 62.990 62.300 -0.472 0.000 1.024 145 V CB -0.400 31.105 31.823 -0.529 0.000 0.651 145 V HN 0.201 nan 8.190 nan 0.000 0.449 146 L N -0.519 120.340 121.223 -0.606 0.000 2.013 146 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 146 L C 2.817 179.651 176.870 -0.059 0.000 1.073 146 L CA 1.866 56.518 54.840 -0.313 0.000 0.753 146 L CB -0.591 41.427 42.059 -0.069 0.000 0.890 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 R N -0.859 119.570 120.500 -0.119 0.000 2.120 147 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 147 R C 2.365 178.588 176.300 -0.129 0.000 1.123 147 R CA 0.957 56.981 56.100 -0.126 0.000 0.975 147 R CB -0.121 30.124 30.300 -0.091 0.000 0.866 147 R HN 0.408 nan 8.270 nan 0.000 0.446 148 Q N -0.579 119.161 119.800 -0.100 0.000 2.079 148 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 148 Q C 1.838 177.908 176.000 0.117 0.000 0.974 148 Q CA 1.158 56.955 55.803 -0.009 0.000 0.840 148 Q CB -0.148 28.597 28.738 0.012 0.000 0.898 148 Q HN 0.395 nan 8.270 nan 0.000 0.430 149 W N 1.462 122.722 121.300 -0.068 0.000 2.342 149 W HA -0.138 4.522 4.660 -0.000 0.000 0.297 149 W C 2.018 178.457 176.519 -0.133 0.000 1.213 149 W CA 0.821 58.143 57.345 -0.039 0.000 1.251 149 W CB -0.883 28.605 29.460 0.047 0.000 1.136 149 W HN 0.377 nan 8.180 nan 0.000 0.526 150 E N 0.546 120.608 120.200 -0.228 0.000 2.209 150 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 150 E C 1.562 177.997 176.600 -0.276 0.000 0.993 150 E CA 1.430 57.391 56.400 -0.731 0.000 0.819 150 E CB -0.034 28.986 29.700 -1.133 0.000 0.745 150 E HN 0.198 nan 8.360 nan 0.000 0.477 151 K N -0.041 120.280 120.400 -0.132 0.000 2.426 151 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 151 K C 0.275 176.867 176.600 -0.014 0.000 1.028 151 K CA -0.240 56.009 56.287 -0.063 0.000 1.047 151 K CB 0.209 32.683 32.500 -0.043 0.000 0.821 151 K HN 0.112 nan 8.250 nan 0.000 0.513 152 L N 2.606 123.837 121.223 0.013 0.000 2.593 152 L HA -0.085 4.255 4.340 -0.000 0.000 0.287 152 L C 0.859 177.739 176.870 0.016 0.000 1.243 152 L CA 0.103 54.958 54.840 0.024 0.000 0.890 152 L CB -0.083 41.992 42.059 0.027 0.000 1.134 152 L HN 0.317 nan 8.230 nan 0.000 0.502 153 E N 2.687 122.896 120.200 0.015 0.000 2.360 153 E HA 0.395 4.745 4.350 -0.000 0.000 0.269 153 E C -0.124 176.487 176.600 0.018 0.000 1.022 153 E CA -0.228 56.181 56.400 0.015 0.000 0.887 153 E CB 1.320 31.027 29.700 0.012 0.000 0.990 153 E HN 0.574 nan 8.360 nan 0.000 0.426 154 T N 1.169 115.736 114.554 0.022 0.000 2.916 154 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 154 T C -0.757 173.959 174.700 0.026 0.000 1.055 154 T CA -0.135 61.982 62.100 0.028 0.000 1.009 154 T CB 1.164 70.057 68.868 0.040 0.000 1.118 154 T HN 0.791 nan 8.240 nan 0.000 0.497 155 D N 1.297 121.714 120.400 0.028 0.000 2.507 155 D HA 0.388 5.028 4.640 -0.000 0.000 0.280 155 D C 1.348 177.664 176.300 0.027 0.000 1.219 155 D CA -0.139 53.876 54.000 0.025 0.000 1.085 155 D CB -0.021 40.793 40.800 0.023 0.000 1.134 155 D HN 0.543 nan 8.370 nan 0.000 0.583 156 K N -0.538 119.876 120.400 0.024 0.000 2.288 156 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 156 K C 1.795 178.412 176.600 0.029 0.000 1.048 156 K CA 1.185 57.486 56.287 0.023 0.000 0.956 156 K CB -0.829 31.681 32.500 0.018 0.000 0.746 156 K HN 0.480 nan 8.250 nan 0.000 0.461 157 K N 0.406 120.826 120.400 0.034 0.000 2.410 157 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 157 K C -0.689 175.944 176.600 0.055 0.000 1.023 157 K CA 0.241 56.553 56.287 0.042 0.000 1.149 157 K CB 0.500 33.025 32.500 0.042 0.000 0.859 157 K HN 0.364 nan 8.250 nan 0.000 0.514 158 D N 1.338 121.769 120.400 0.052 0.000 2.945 158 D HA -0.191 4.449 4.640 -0.000 0.000 0.225 158 D C -0.183 176.152 176.300 0.058 0.000 1.158 158 D CA 1.099 55.135 54.000 0.059 0.000 0.805 158 D CB -0.782 40.062 40.800 0.073 0.000 1.098 158 D HN 0.316 nan 8.370 nan 0.000 0.426 159 K N 1.119 121.553 120.400 0.056 0.000 2.258 159 K HA 0.347 4.667 4.320 -0.000 0.000 0.284 159 K C -2.623 174.000 176.600 0.039 0.000 1.051 159 K CA -1.526 54.795 56.287 0.057 0.000 0.923 159 K CB 1.224 33.763 32.500 0.064 0.000 1.046 159 K HN -0.264 nan 8.250 nan 0.000 0.474 160 P HA -0.063 nan 4.420 nan 0.000 0.266 160 P C 0.364 177.671 177.300 0.012 0.000 1.195 160 P CA 0.147 63.255 63.100 0.013 0.000 0.768 160 P CB 0.542 32.233 31.700 -0.014 0.000 0.838 161 L N 1.097 122.326 121.223 0.010 0.000 2.093 161 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 161 L C 1.343 178.216 176.870 0.006 0.000 1.085 161 L CA 1.480 56.326 54.840 0.010 0.000 0.755 161 L CB -0.333 41.732 42.059 0.011 0.000 0.904 161 L HN 0.340 nan 8.230 nan 0.000 0.435 162 K N 0.698 121.098 120.400 -0.001 0.000 2.499 162 K HA 0.322 4.642 4.320 -0.000 0.000 0.215 162 K C -2.444 174.138 176.600 -0.030 0.000 1.041 162 K CA -1.914 54.370 56.287 -0.006 0.000 1.031 162 K CB 1.313 33.813 32.500 0.001 0.000 1.479 162 K HN -0.125 nan 8.250 nan 0.000 0.518 163 P HA 0.157 nan 4.420 nan 0.000 0.271 163 P C -2.564 174.691 177.300 -0.076 0.000 1.220 163 P CA -1.347 61.723 63.100 -0.049 0.000 0.768 163 P CB 0.060 31.762 31.700 0.004 0.000 0.848 164 P HA 0.091 nan 4.420 nan 0.000 0.264 164 P C -0.346 176.978 177.300 0.039 0.000 1.193 164 P CA 0.302 63.280 63.100 -0.203 0.000 0.763 164 P CB 0.387 31.607 31.700 -0.801 0.000 0.810 165 K N 2.771 123.220 120.400 0.083 0.000 2.244 165 K HA 0.362 4.682 4.320 -0.000 0.000 0.260 165 K C -0.925 175.778 176.600 0.172 0.000 0.951 165 K CA -0.888 55.468 56.287 0.117 0.000 0.826 165 K CB 1.102 33.644 32.500 0.069 0.000 1.108 165 K HN 0.085 nan 8.250 nan 0.000 0.433 166 V N 4.888 124.919 119.914 0.196 0.000 2.450 166 V HA -0.020 4.099 4.120 -0.000 0.000 0.281 166 V C 0.991 177.178 176.094 0.155 0.000 1.019 166 V CA 0.461 62.894 62.300 0.222 0.000 1.062 166 V CB 0.782 32.751 31.823 0.242 0.000 0.979 166 V HN 0.949 nan 8.190 nan 0.000 0.477 167 E N 3.388 123.678 120.200 0.150 0.000 2.060 167 E HA 0.016 4.366 4.350 -0.000 0.000 0.189 167 E C 0.474 177.136 176.600 0.103 0.000 0.974 167 E CA 0.892 57.358 56.400 0.110 0.000 0.808 167 E CB 0.382 30.144 29.700 0.103 0.000 0.768 167 E HN 0.951 nan 8.360 nan 0.000 0.453 168 E N -0.399 119.873 120.200 0.120 0.000 2.423 168 E HA 0.467 4.817 4.350 -0.000 0.000 0.280 168 E C -1.209 175.467 176.600 0.126 0.000 1.030 168 E CA -0.619 55.845 56.400 0.106 0.000 0.812 168 E CB 1.257 31.000 29.700 0.071 0.000 1.313 168 E HN -0.096 nan 8.360 nan 0.000 0.456 169 I N 1.837 122.473 120.570 0.110 0.000 2.410 169 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 169 I C -0.692 175.450 176.117 0.043 0.000 1.009 169 I CA -0.877 60.487 61.300 0.108 0.000 1.111 169 I CB 1.408 39.487 38.000 0.131 0.000 1.262 169 I HN 0.423 nan 8.210 nan 0.000 0.443 170 I N 6.928 127.499 120.570 0.003 0.000 2.304 170 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 170 I C -0.161 175.821 176.117 -0.225 0.000 1.018 170 I CA -0.738 60.453 61.300 -0.181 0.000 1.260 170 I CB 1.217 39.020 38.000 -0.328 0.000 1.390 170 I HN 0.183 nan 8.210 nan 0.000 0.475 171 V N 7.104 126.904 119.914 -0.191 0.000 2.385 171 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 171 V C 0.425 176.407 176.094 -0.187 0.000 1.043 171 V CA 0.122 62.379 62.300 -0.072 0.000 0.906 171 V CB 0.717 32.553 31.823 0.022 0.000 0.995 171 V HN 0.605 nan 8.190 nan 0.000 0.467 172 F N 2.487 122.497 119.950 0.099 0.000 2.530 172 F HA 0.303 4.830 4.527 -0.000 0.000 0.292 172 F C 1.197 177.058 175.800 0.101 0.000 1.109 172 F CA 0.349 58.401 58.000 0.087 0.000 1.450 172 F CB 0.461 39.507 39.000 0.077 0.000 1.114 172 F HN 0.305 nan 8.300 nan 0.000 0.560 173 K N 0.798 121.382 120.400 0.306 0.000 2.581 173 K HA 0.199 4.519 4.320 -0.000 0.000 0.249 173 K C -1.612 175.069 176.600 0.135 0.000 0.966 173 K CA -0.570 55.844 56.287 0.212 0.000 0.811 173 K CB 1.000 33.671 32.500 0.285 0.000 1.223 173 K HN -0.168 nan 8.250 nan 0.000 0.438 174 N N 5.664 124.422 118.700 0.097 0.000 2.501 174 N HA 0.253 4.993 4.740 -0.000 0.000 0.245 174 N C -1.911 173.606 175.510 0.013 0.000 0.974 174 N CA -2.200 50.906 53.050 0.094 0.000 0.941 174 N CB 1.486 40.055 38.487 0.137 0.000 1.122 174 N HN 0.378 nan 8.380 nan 0.000 0.507 175 P HA 0.039 nan 4.420 nan 0.000 0.237 175 P C 0.423 177.469 177.300 -0.424 0.000 1.178 175 P CA 0.571 63.479 63.100 -0.319 0.000 0.766 175 P CB -0.040 31.374 31.700 -0.476 0.000 0.876 176 F N -0.375 119.587 119.950 0.021 0.000 2.754 176 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 176 F C 0.713 176.523 175.800 0.017 0.000 1.122 176 F CA 0.219 58.230 58.000 0.018 0.000 1.400 176 F CB -0.257 38.754 39.000 0.018 0.000 1.117 176 F HN -0.123 nan 8.300 nan 0.000 0.587 177 E N 0.000 120.282 120.200 0.136 0.000 2.725 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 177 E CA 0.000 56.449 56.400 0.082 0.000 0.976 177 E CB 0.000 29.739 29.700 0.065 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440