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 3kob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.507 55.300 0.345 0.000 0.988 1 M CB 0.000 32.766 32.600 0.276 0.000 1.302 2 R N 0.959 121.547 120.500 0.146 0.000 2.574 2 R HA 0.906 5.224 4.340 -0.036 0.000 0.288 2 R C -1.846 174.455 176.300 0.003 0.000 1.004 2 R CA -0.838 55.240 56.100 -0.037 0.000 0.895 2 R CB 2.354 32.513 30.300 -0.236 0.000 1.191 2 R HN 1.124 nan 8.270 nan 0.000 0.444 3 V N 4.072 123.957 119.914 -0.047 0.000 2.760 3 V HA 0.504 4.603 4.120 -0.036 0.000 0.309 3 V C -1.217 174.943 176.094 0.110 0.000 1.077 3 V CA -0.647 61.688 62.300 0.057 0.000 0.910 3 V CB 2.399 34.263 31.823 0.068 0.000 1.008 3 V HN 0.457 nan 8.190 nan 0.000 0.424 4 V N 7.654 127.701 119.914 0.222 0.000 2.448 4 V HA 0.575 4.673 4.120 -0.036 0.000 0.295 4 V C -0.358 175.873 176.094 0.229 0.000 1.025 4 V CA -0.377 62.087 62.300 0.274 0.000 0.859 4 V CB 1.733 33.749 31.823 0.322 0.000 0.988 4 V HN 0.715 nan 8.190 nan 0.000 0.431 5 I N 5.110 125.767 120.570 0.145 0.000 2.411 5 I HA 0.471 4.619 4.170 -0.036 0.000 0.284 5 I C -0.289 175.863 176.117 0.058 0.000 1.012 5 I CA -0.277 61.062 61.300 0.065 0.000 1.119 5 I CB 1.597 39.623 38.000 0.044 0.000 1.261 5 I HN 0.535 nan 8.210 nan 0.000 0.448 6 Q N 5.209 125.031 119.800 0.037 0.000 2.331 6 Q HA 0.468 4.786 4.340 -0.036 0.000 0.267 6 Q C -0.493 175.495 176.000 -0.021 0.000 1.006 6 Q CA -0.847 54.975 55.803 0.031 0.000 0.818 6 Q CB 2.731 31.528 28.738 0.097 0.000 1.276 6 Q HN 0.450 nan 8.270 nan 0.000 0.450 7 R N 1.779 122.243 120.500 -0.061 0.000 2.389 7 R HA 0.370 4.688 4.340 -0.036 0.000 0.295 7 R C -0.784 175.492 176.300 -0.040 0.000 1.075 7 R CA -0.151 55.882 56.100 -0.113 0.000 1.005 7 R CB 0.447 30.580 30.300 -0.279 0.000 0.987 7 R HN 0.481 nan 8.270 nan 0.000 0.452 8 V N 1.461 121.381 119.914 0.010 0.000 2.841 8 V HA 0.360 4.459 4.120 -0.036 0.000 0.310 8 V C 0.393 176.484 176.094 -0.004 0.000 1.090 8 V CA -1.082 61.219 62.300 0.002 0.000 0.930 8 V CB 2.204 34.019 31.823 -0.014 0.000 1.014 8 V HN 0.683 nan 8.190 nan 0.000 0.425 9 K N 1.819 122.210 120.400 -0.016 0.000 2.283 9 K HA 0.325 4.623 4.320 -0.036 0.000 0.202 9 K C 0.756 177.320 176.600 -0.061 0.000 1.048 9 K CA 1.337 57.602 56.287 -0.037 0.000 0.948 9 K CB 0.035 32.524 32.500 -0.017 0.000 0.742 9 K HN 1.306 nan 8.250 nan 0.000 0.458 10 G N -1.207 107.566 108.800 -0.045 0.000 2.338 10 G HA2 0.518 4.457 3.960 -0.036 0.000 0.295 10 G HA3 0.518 4.457 3.960 -0.036 0.000 0.295 10 G C -1.903 172.978 174.900 -0.032 0.000 1.461 10 G CA -0.227 44.847 45.100 -0.043 0.000 0.817 10 G HN 0.190 nan 8.290 nan 0.000 0.556 11 A N -0.464 122.336 122.820 -0.033 0.000 2.566 11 A HA 0.825 5.123 4.320 -0.036 0.000 0.297 11 A C -1.366 176.202 177.584 -0.026 0.000 1.059 11 A CA -0.522 51.496 52.037 -0.031 0.000 0.691 11 A CB 1.268 20.239 19.000 -0.049 0.000 1.282 11 A HN 1.247 nan 8.150 nan 0.000 0.401 12 I N 2.217 122.775 120.570 -0.019 0.000 2.503 12 I HA 0.338 4.487 4.170 -0.036 0.000 0.282 12 I C -0.704 175.404 176.117 -0.015 0.000 1.059 12 I CA -0.169 61.122 61.300 -0.014 0.000 1.081 12 I CB 1.668 39.664 38.000 -0.008 0.000 1.210 12 I HN 0.645 nan 8.210 nan 0.000 0.450 13 L N 6.045 127.257 121.223 -0.017 0.000 2.334 13 L HA 0.671 4.990 4.340 -0.036 0.000 0.277 13 L C -0.374 176.489 176.870 -0.012 0.000 1.075 13 L CA 0.295 55.122 54.840 -0.020 0.000 0.804 13 L CB 1.130 43.176 42.059 -0.021 0.000 1.174 13 L HN 0.669 nan 8.230 nan 0.000 0.438 14 S N 3.864 119.553 115.700 -0.019 0.000 2.548 14 S HA 0.685 5.134 4.470 -0.036 0.000 0.276 14 S C -0.572 174.030 174.600 0.003 0.000 1.129 14 S CA -0.806 57.394 58.200 -0.000 0.000 0.931 14 S CB 1.654 64.861 63.200 0.012 0.000 1.068 14 S HN 0.575 nan 8.310 nan 0.000 0.480 15 V N 0.489 120.424 119.914 0.034 0.000 3.284 15 V HA 0.726 4.824 4.120 -0.036 0.000 0.309 15 V C -0.018 176.134 176.094 0.098 0.000 1.190 15 V CA -1.250 61.090 62.300 0.068 0.000 1.038 15 V CB 0.989 32.846 31.823 0.055 0.000 1.198 15 V HN 0.859 nan 8.190 nan 0.000 0.465 28 E N 3.952 124.174 120.200 0.037 0.000 2.263 28 E HA 0.524 4.852 4.350 -0.036 0.000 0.268 28 E C -0.939 175.673 176.600 0.022 0.000 0.884 28 E CA -0.895 55.521 56.400 0.027 0.000 0.766 28 E CB 2.297 32.011 29.700 0.024 0.000 1.196 28 E HN 0.448 nan 8.360 nan 0.000 0.416 29 I N 4.706 125.286 120.570 0.016 0.000 2.769 29 I HA -0.079 4.069 4.170 -0.036 0.000 0.285 29 I C 1.007 177.130 176.117 0.011 0.000 1.173 29 I CA 0.570 61.876 61.300 0.010 0.000 1.389 29 I CB -0.117 37.888 38.000 0.007 0.000 1.404 29 I HN 0.692 nan 8.210 nan 0.000 0.544 30 I N 0.870 121.447 120.570 0.011 0.000 4.227 30 I HA 0.343 4.491 4.170 -0.036 0.000 0.334 30 I C 0.525 176.647 176.117 0.009 0.000 1.341 30 I CA 0.041 61.349 61.300 0.013 0.000 1.123 30 I CB 0.522 38.535 38.000 0.020 0.000 1.097 30 I HN 0.343 nan 8.210 nan 0.000 0.399 31 S N 0.754 116.456 115.700 0.003 0.000 2.549 31 S HA 0.627 5.076 4.470 -0.036 0.000 0.280 31 S C -1.121 173.473 174.600 -0.011 0.000 1.109 31 S CA -0.431 57.767 58.200 -0.004 0.000 0.905 31 S CB 2.635 65.832 63.200 -0.004 0.000 1.081 31 S HN 0.422 nan 8.310 nan 0.000 0.477 32 E N 1.766 121.957 120.200 -0.015 0.000 2.354 32 E HA 0.581 4.909 4.350 -0.036 0.000 0.283 32 E C -1.569 175.018 176.600 -0.023 0.000 0.938 32 E CA -0.591 55.798 56.400 -0.018 0.000 0.777 32 E CB 1.212 30.905 29.700 -0.012 0.000 1.222 32 E HN 0.671 nan 8.360 nan 0.000 0.423 33 I N 0.503 121.056 120.570 -0.028 0.000 2.730 33 I HA 0.607 4.755 4.170 -0.036 0.000 0.298 33 I C -0.073 176.024 176.117 -0.035 0.000 1.089 33 I CA -0.981 60.302 61.300 -0.029 0.000 1.041 33 I CB 1.891 39.871 38.000 -0.033 0.000 1.235 33 I HN 0.271 nan 8.210 nan 0.000 0.423 34 K N 2.622 123.000 120.400 -0.036 0.000 3.290 34 K HA 0.300 4.598 4.320 -0.036 0.000 0.271 34 K C 0.126 176.655 176.600 -0.119 0.000 1.071 34 K CA -0.441 55.812 56.287 -0.056 0.000 1.609 34 K CB -0.116 32.363 32.500 -0.036 0.000 2.191 34 K HN 0.675 nan 8.250 nan 0.000 0.698 35 N N 0.691 119.260 118.700 -0.218 0.000 2.412 35 N HA 0.067 4.786 4.740 -0.036 0.000 0.254 35 N C 0.427 175.601 175.510 -0.560 0.000 1.232 35 N CA 0.866 53.623 53.050 -0.489 0.000 0.880 35 N CB 0.584 38.540 38.487 -0.886 0.000 1.076 35 N HN 0.607 nan 8.380 nan 0.000 0.458 36 G N 1.087 109.702 108.800 -0.308 0.000 2.455 36 G HA2 0.184 4.123 3.960 -0.036 0.000 0.223 36 G HA3 0.184 4.123 3.960 -0.036 0.000 0.223 36 G C -1.793 173.254 174.900 0.244 0.000 1.226 36 G CA -0.738 44.376 45.100 0.024 0.000 0.948 36 G HN 0.369 nan 8.290 nan 0.000 0.478 37 L N 0.793 122.125 121.223 0.182 0.000 2.365 37 L HA 0.686 5.005 4.340 -0.036 0.000 0.273 37 L C -0.508 176.342 176.870 -0.034 0.000 1.000 37 L CA -0.822 54.080 54.840 0.103 0.000 0.819 37 L CB 2.143 44.291 42.059 0.147 0.000 1.284 37 L HN 0.589 nan 8.230 nan 0.000 0.418 38 I N 1.751 122.258 120.570 -0.105 0.000 2.392 38 I HA 0.432 4.580 4.170 -0.036 0.000 0.295 38 I C -1.052 174.852 176.117 -0.355 0.000 0.985 38 I CA -0.198 60.941 61.300 -0.268 0.000 1.221 38 I CB 1.396 39.189 38.000 -0.346 0.000 1.366 38 I HN 0.630 nan 8.210 nan 0.000 0.467 39 C N 7.280 126.305 119.300 -0.457 0.000 2.478 39 C HA 0.417 4.856 4.460 -0.036 0.000 0.334 39 C C -0.600 174.200 174.990 -0.318 0.000 1.106 39 C CA -0.668 58.177 59.018 -0.289 0.000 1.363 39 C CB 0.033 27.677 27.740 -0.160 0.000 1.941 39 C HN 0.499 nan 8.230 nan 0.000 0.436 40 F N 3.692 123.652 119.950 0.017 0.000 2.390 40 F HA 0.447 4.960 4.527 -0.023 0.000 0.361 40 F C 0.357 176.179 175.800 0.037 0.000 1.124 40 F CA -0.501 57.505 58.000 0.009 0.000 1.149 40 F CB 0.623 39.610 39.000 -0.020 0.000 1.160 40 F HN 0.373 nan 8.300 nan 0.000 0.501 41 L N 4.262 125.622 121.223 0.228 0.000 2.295 41 L HA 0.618 4.936 4.340 -0.036 0.000 0.281 41 L C 0.043 177.053 176.870 0.233 0.000 1.018 41 L CA -0.270 54.699 54.840 0.215 0.000 0.841 41 L CB 0.629 42.835 42.059 0.244 0.000 1.218 41 L HN 0.689 nan 8.230 nan 0.000 0.424 42 G N 5.311 114.217 108.800 0.176 0.000 2.367 42 G HA2 0.605 4.544 3.960 -0.036 0.000 0.314 42 G HA3 0.605 4.544 3.960 -0.036 0.000 0.314 42 G C -0.738 174.447 174.900 0.476 0.000 1.130 42 G CA -0.439 44.793 45.100 0.221 0.000 0.864 42 G HN 0.605 nan 8.290 nan 0.000 0.486 43 I N 2.697 123.672 120.570 0.676 0.000 2.495 43 I HA 0.154 4.302 4.170 -0.036 0.000 0.277 43 I C 0.277 176.692 176.117 0.497 0.000 1.045 43 I CA -0.876 60.804 61.300 0.633 0.000 1.135 43 I CB 1.045 39.401 38.000 0.593 0.000 1.241 43 I HN 0.521 nan 8.210 nan 0.000 0.469 44 H N 6.606 125.769 119.070 0.155 0.000 2.998 44 H HA -0.041 4.492 4.556 -0.038 0.000 0.353 44 H C 0.968 176.250 175.328 -0.076 0.000 1.099 44 H CA 0.975 56.777 56.048 -0.410 0.000 1.393 44 H CB 1.178 30.664 29.762 -0.461 0.000 1.343 44 H HN 0.678 nan 8.280 nan 0.000 0.609 45 K N 2.370 122.760 120.400 -0.015 0.000 2.362 45 K HA -0.068 4.230 4.320 -0.036 0.000 0.200 45 K C 0.263 177.008 176.600 0.241 0.000 1.046 45 K CA 1.506 57.856 56.287 0.104 0.000 0.952 45 K CB 0.357 32.839 32.500 -0.031 0.000 0.753 45 K HN 0.326 nan 8.250 nan 0.000 0.466 46 N N 1.434 120.446 118.700 0.519 0.000 2.275 46 N HA 0.079 4.798 4.740 -0.036 0.000 0.236 46 N C -1.070 174.495 175.510 0.092 0.000 1.154 46 N CA -0.153 52.996 53.050 0.164 0.000 0.866 46 N CB 0.468 38.992 38.487 0.062 0.000 1.093 46 N HN 0.179 nan 8.380 nan 0.000 0.515 47 D N 1.267 121.793 120.400 0.209 0.000 2.389 47 D HA 0.049 4.668 4.640 -0.036 0.000 0.247 47 D C 0.864 177.253 176.300 0.149 0.000 1.128 47 D CA 0.550 54.724 54.000 0.289 0.000 0.884 47 D CB 1.161 42.308 40.800 0.578 0.000 1.194 47 D HN 0.189 nan 8.370 nan 0.000 0.441 48 T N -0.908 113.756 114.554 0.182 0.000 2.925 48 T HA 0.106 4.434 4.350 -0.036 0.000 0.285 48 T C 1.354 176.302 174.700 0.413 0.000 1.021 48 T CA -0.996 61.220 62.100 0.193 0.000 1.042 48 T CB 1.204 70.138 68.868 0.108 0.000 1.037 48 T HN 0.574 nan 8.240 nan 0.000 0.481 49 W N 1.943 123.410 121.300 0.278 0.000 2.290 49 W HA -0.275 4.365 4.660 -0.032 0.000 0.318 49 W C 1.442 178.082 176.519 0.202 0.000 1.248 49 W CA 1.991 59.544 57.345 0.347 0.000 1.263 49 W CB -0.184 29.410 29.460 0.222 0.000 1.147 49 W HN 0.794 nan 8.180 nan 0.000 0.494 50 E N 0.631 120.868 120.200 0.062 0.000 2.164 50 E HA -0.278 4.050 4.350 -0.036 0.000 0.206 50 E C 1.552 178.090 176.600 -0.103 0.000 1.032 50 E CA 2.114 58.468 56.400 -0.076 0.000 0.832 50 E CB -0.999 28.714 29.700 0.022 0.000 0.742 50 E HN 0.515 nan 8.360 nan 0.000 0.460 51 D N 0.027 120.426 120.400 -0.002 0.000 2.123 51 D HA -0.151 4.468 4.640 -0.036 0.000 0.196 51 D C 1.776 178.034 176.300 -0.070 0.000 0.992 51 D CA 1.505 55.521 54.000 0.026 0.000 0.833 51 D CB -0.046 40.856 40.800 0.170 0.000 0.954 51 D HN 0.190 nan 8.370 nan 0.000 0.455 52 A N 0.724 123.400 122.820 -0.240 0.000 2.067 52 A HA -0.102 4.197 4.320 -0.036 0.000 0.219 52 A C 2.090 179.280 177.584 -0.656 0.000 1.158 52 A CA 0.663 52.383 52.037 -0.529 0.000 0.661 52 A CB -0.199 18.274 19.000 -0.878 0.000 0.801 52 A HN 0.089 nan 8.150 nan 0.000 0.452 53 L N -1.989 118.826 121.223 -0.680 0.000 2.044 53 L HA -0.072 4.246 4.340 -0.036 0.000 0.205 53 L C 2.276 178.978 176.870 -0.280 0.000 1.075 53 L CA 1.777 56.296 54.840 -0.534 0.000 0.747 53 L CB -1.853 39.939 42.059 -0.444 0.000 0.903 53 L HN 0.600 nan 8.230 nan 0.000 0.435 54 Y N 0.166 120.307 120.300 -0.265 0.000 2.114 54 Y HA -0.310 4.215 4.550 -0.041 0.000 0.282 54 Y C 2.576 178.379 175.900 -0.162 0.000 1.165 54 Y CA 1.568 59.565 58.100 -0.171 0.000 1.148 54 Y CB 0.095 38.486 38.460 -0.115 0.000 0.972 54 Y HN 0.030 nan 8.280 nan 0.000 0.504 55 I N 0.397 121.022 120.570 0.091 0.000 2.058 55 I HA -0.368 3.780 4.170 -0.036 0.000 0.235 55 I C 2.468 178.529 176.117 -0.093 0.000 1.053 55 I CA 1.866 63.195 61.300 0.049 0.000 1.313 55 I CB -1.395 36.627 38.000 0.036 0.000 1.039 55 I HN 0.351 nan 8.210 nan 0.000 0.396 56 I N 0.338 120.699 120.570 -0.348 0.000 2.091 56 I HA -0.425 3.723 4.170 -0.036 0.000 0.240 56 I C 2.827 178.693 176.117 -0.419 0.000 1.046 56 I CA 1.928 62.746 61.300 -0.804 0.000 1.306 56 I CB -0.594 36.774 38.000 -1.054 0.000 1.018 56 I HN 0.305 nan 8.210 nan 0.000 0.404 57 R N 1.433 121.732 120.500 -0.335 0.000 2.171 57 R HA -0.260 4.058 4.340 -0.036 0.000 0.232 57 R C 2.416 178.609 176.300 -0.178 0.000 1.116 57 R CA 2.149 58.098 56.100 -0.251 0.000 0.901 57 R CB -0.248 29.868 30.300 -0.306 0.000 0.850 57 R HN 0.136 nan 8.270 nan 0.000 0.431 58 K N 0.357 120.626 120.400 -0.218 0.000 2.044 58 K HA -0.202 4.096 4.320 -0.036 0.000 0.210 58 K C 2.318 178.910 176.600 -0.013 0.000 1.049 58 K CA 1.672 57.872 56.287 -0.144 0.000 0.927 58 K CB -0.879 31.533 32.500 -0.146 0.000 0.713 58 K HN 0.411 nan 8.250 nan 0.000 0.443 59 C N 1.067 120.404 119.300 0.062 0.000 2.336 59 C HA -0.193 4.246 4.460 -0.036 0.000 0.275 59 C C 2.898 177.984 174.990 0.159 0.000 1.175 59 C CA 1.176 60.290 59.018 0.160 0.000 1.771 59 C CB -1.279 26.667 27.740 0.344 0.000 2.030 59 C HN 0.414 nan 8.230 nan 0.000 0.442 60 L N 0.596 121.915 121.223 0.160 0.000 2.012 60 L HA -0.151 4.167 4.340 -0.036 0.000 0.210 60 L C 2.083 178.959 176.870 0.010 0.000 1.073 60 L CA 1.935 56.811 54.840 0.059 0.000 0.748 60 L CB -0.803 41.265 42.059 0.015 0.000 0.891 60 L HN 0.380 nan 8.230 nan 0.000 0.431 61 N N -0.651 118.043 118.700 -0.010 0.000 2.376 61 N HA 0.126 4.845 4.740 -0.036 0.000 0.177 61 N C 0.413 175.931 175.510 0.013 0.000 1.024 61 N CA 0.164 53.198 53.050 -0.026 0.000 0.893 61 N CB -0.042 38.400 38.487 -0.074 0.000 0.980 61 N HN 0.102 nan 8.380 nan 0.000 0.439 62 L N 0.937 122.179 121.223 0.031 0.000 2.506 62 L HA 0.069 4.387 4.340 -0.036 0.000 0.281 62 L C 0.661 177.617 176.870 0.144 0.000 1.228 62 L CA 0.324 55.198 54.840 0.056 0.000 0.850 62 L CB 0.489 42.568 42.059 0.032 0.000 1.110 62 L HN 0.041 nan 8.230 nan 0.000 0.496 63 R N 3.184 123.777 120.500 0.156 0.000 3.863 63 R HA 0.208 4.527 4.340 -0.036 0.000 0.304 63 R C 0.458 176.975 176.300 0.361 0.000 1.485 63 R CA -0.179 56.075 56.100 0.256 0.000 1.355 63 R CB -0.092 30.331 30.300 0.206 0.000 1.457 63 R HN 0.569 nan 8.270 nan 0.000 0.669 64 L N -0.022 121.363 121.223 0.270 0.000 2.675 64 L HA 0.121 4.440 4.340 -0.036 0.000 0.239 64 L C 0.209 176.902 176.870 -0.295 0.000 1.151 64 L CA 0.253 55.118 54.840 0.041 0.000 0.905 64 L CB -0.157 41.701 42.059 -0.336 0.000 1.057 64 L HN 0.280 nan 8.230 nan 0.000 0.435 65 W N 1.006 122.378 121.300 0.120 0.000 2.656 65 W HA 0.336 4.982 4.660 -0.024 0.000 0.327 65 W C -0.001 176.471 176.519 -0.078 0.000 1.041 65 W CA -1.047 56.296 57.345 -0.002 0.000 1.229 65 W CB 0.995 30.491 29.460 0.060 0.000 1.397 65 W HN 0.002 nan 8.180 nan 0.000 0.479 66 N N 2.197 120.885 118.700 -0.019 0.000 2.326 66 N HA 0.036 4.755 4.740 -0.036 0.000 0.239 66 N C -0.523 175.014 175.510 0.043 0.000 1.301 66 N CA 0.309 53.316 53.050 -0.073 0.000 0.909 66 N CB 0.655 39.049 38.487 -0.156 0.000 1.156 66 N HN 0.293 nan 8.380 nan 0.000 0.462 67 N N 0.345 119.054 118.700 0.014 0.000 2.616 67 N HA 0.044 4.762 4.740 -0.036 0.000 0.281 67 N C -1.987 173.523 175.510 0.001 0.000 1.145 67 N CA -0.301 52.759 53.050 0.017 0.000 0.919 67 N CB 0.631 39.131 38.487 0.021 0.000 1.509 67 N HN 0.531 nan 8.380 nan 0.000 0.537 68 D N 3.613 124.011 120.400 -0.003 0.000 2.904 68 D HA -0.227 4.391 4.640 -0.036 0.000 0.231 68 D C 0.183 176.479 176.300 -0.007 0.000 1.185 68 D CA 1.891 55.887 54.000 -0.006 0.000 0.783 68 D CB -0.753 40.043 40.800 -0.007 0.000 0.961 68 D HN 0.845 nan 8.370 nan 0.000 0.409 69 N N -1.990 116.703 118.700 -0.012 0.000 2.948 69 N HA -0.276 4.442 4.740 -0.036 0.000 0.239 69 N C -0.535 174.970 175.510 -0.008 0.000 0.954 69 N CA 2.086 55.129 53.050 -0.011 0.000 0.941 69 N CB -1.476 37.007 38.487 -0.006 0.000 1.101 69 N HN 0.880 nan 8.380 nan 0.000 0.579 70 K N 0.229 120.624 120.400 -0.009 0.000 2.340 70 K HA 0.741 5.040 4.320 -0.036 0.000 0.244 70 K C 0.344 176.928 176.600 -0.026 0.000 0.973 70 K CA 0.192 56.479 56.287 -0.000 0.000 0.828 70 K CB 1.045 33.556 32.500 0.017 0.000 1.226 70 K HN 0.526 nan 8.250 nan 0.000 0.437 71 T N -3.043 111.499 114.554 -0.020 0.000 2.942 71 T HA 0.556 4.884 4.350 -0.036 0.000 0.289 71 T C -0.362 174.334 174.700 -0.006 0.000 1.044 71 T CA -0.363 61.654 62.100 -0.139 0.000 1.023 71 T CB 0.355 69.115 68.868 -0.179 0.000 1.123 71 T HN 1.045 nan 8.240 nan 0.000 0.512 72 W N 0.626 121.947 121.300 0.036 0.000 7.193 72 W HA -0.159 4.474 4.660 -0.045 0.000 0.423 72 W C 0.313 176.864 176.519 0.053 0.000 1.702 72 W CA 0.742 58.107 57.345 0.033 0.000 1.167 72 W CB -1.495 27.970 29.460 0.009 0.000 2.934 72 W HN 0.989 nan 8.180 nan 0.000 1.576 73 D N -0.072 120.457 120.400 0.216 0.000 3.208 73 D HA 0.031 4.650 4.640 -0.036 0.000 0.281 73 D C 0.887 177.276 176.300 0.149 0.000 1.328 73 D CA 0.601 54.694 54.000 0.155 0.000 1.102 73 D CB 0.331 41.187 40.800 0.093 0.000 1.267 73 D HN -0.260 nan 8.370 nan 0.000 0.405 74 K N 1.611 122.108 120.400 0.162 0.000 2.144 74 K HA 0.352 4.650 4.320 -0.036 0.000 0.270 74 K C -0.048 176.709 176.600 0.262 0.000 1.005 74 K CA -0.528 55.832 56.287 0.122 0.000 0.932 74 K CB 1.017 33.523 32.500 0.009 0.000 1.021 74 K HN 0.291 nan 8.250 nan 0.000 0.462 75 N N -1.365 117.430 118.700 0.159 0.000 2.530 75 N HA 0.163 4.882 4.740 -0.036 0.000 0.283 75 N C 1.051 176.600 175.510 0.064 0.000 1.238 75 N CA -0.697 52.508 53.050 0.259 0.000 0.971 75 N CB -0.151 38.407 38.487 0.118 0.000 1.195 75 N HN 0.102 nan 8.380 nan 0.000 0.583 76 V N -1.166 118.839 119.914 0.152 0.000 2.252 76 V HA -0.304 3.794 4.120 -0.036 0.000 0.249 76 V C 2.000 177.908 176.094 -0.311 0.000 1.056 76 V CA 1.851 64.084 62.300 -0.111 0.000 1.022 76 V CB -1.234 30.632 31.823 0.072 0.000 0.641 76 V HN 0.621 nan 8.190 nan 0.000 0.445 77 K N 0.443 120.620 120.400 -0.371 0.000 1.987 77 K HA -0.238 4.061 4.320 -0.036 0.000 0.216 77 K C 2.008 178.414 176.600 -0.323 0.000 1.051 77 K CA 2.055 58.013 56.287 -0.548 0.000 0.942 77 K CB -0.742 31.460 32.500 -0.498 0.000 0.722 77 K HN 0.471 nan 8.250 nan 0.000 0.444 78 D N 1.014 121.264 120.400 -0.250 0.000 2.242 78 D HA -0.216 4.402 4.640 -0.036 0.000 0.190 78 D C 1.643 177.747 176.300 -0.328 0.000 1.012 78 D CA 1.402 55.268 54.000 -0.223 0.000 0.875 78 D CB -0.305 40.394 40.800 -0.169 0.000 0.922 78 D HN 0.232 nan 8.370 nan 0.000 0.448 79 L N -0.475 120.424 121.223 -0.540 0.000 2.612 79 L HA 0.094 4.412 4.340 -0.036 0.000 0.230 79 L C 0.092 176.455 176.870 -0.846 0.000 1.140 79 L CA -0.097 54.221 54.840 -0.870 0.000 0.896 79 L CB -0.599 40.540 42.059 -1.532 0.000 1.065 79 L HN -0.008 nan 8.230 nan 0.000 0.447 80 N N -0.886 117.565 118.700 -0.415 0.000 2.735 80 N HA -0.232 4.487 4.740 -0.036 0.000 0.248 80 N C -0.739 174.775 175.510 0.007 0.000 1.083 80 N CA 0.590 53.565 53.050 -0.125 0.000 0.703 80 N CB -0.868 37.562 38.487 -0.095 0.000 1.005 80 N HN 0.211 nan 8.380 nan 0.000 0.550 81 Y N 0.530 120.796 120.300 -0.057 0.000 2.335 81 Y HA 0.407 4.937 4.550 -0.033 0.000 0.323 81 Y C 1.302 177.255 175.900 0.089 0.000 1.224 81 Y CA -1.121 56.942 58.100 -0.063 0.000 1.241 81 Y CB 0.793 39.099 38.460 -0.256 0.000 1.235 81 Y HN 0.073 nan 8.280 nan 0.000 0.492 82 E N 1.013 121.351 120.200 0.230 0.000 2.385 82 E HA 0.610 4.939 4.350 -0.036 0.000 0.254 82 E C -1.303 175.368 176.600 0.119 0.000 1.228 82 E CA -0.527 55.962 56.400 0.149 0.000 0.956 82 E CB 0.656 30.385 29.700 0.050 0.000 1.116 82 E HN 0.353 nan 8.360 nan 0.000 0.507 83 L N 0.944 122.191 121.223 0.040 0.000 2.470 83 L HA 0.328 4.647 4.340 -0.036 0.000 0.268 83 L C -1.584 175.212 176.870 -0.123 0.000 0.964 83 L CA -0.726 54.088 54.840 -0.044 0.000 0.839 83 L CB 1.514 43.514 42.059 -0.098 0.000 1.276 83 L HN 0.277 nan 8.230 nan 0.000 0.403 84 L N 5.348 126.486 121.223 -0.141 0.000 2.277 84 L HA 0.535 4.853 4.340 -0.036 0.000 0.284 84 L C -0.702 176.041 176.870 -0.212 0.000 1.028 84 L CA -0.258 54.488 54.840 -0.157 0.000 0.835 84 L CB 0.643 42.621 42.059 -0.134 0.000 1.215 84 L HN 0.290 nan 8.230 nan 0.000 0.425 85 I N 6.610 127.065 120.570 -0.192 0.000 2.312 85 I HA 0.330 4.478 4.170 -0.036 0.000 0.291 85 I C -0.058 176.078 176.117 0.031 0.000 1.031 85 I CA -0.476 60.726 61.300 -0.163 0.000 1.293 85 I CB 1.006 38.839 38.000 -0.279 0.000 1.403 85 I HN 0.174 nan 8.210 nan 0.000 0.484 86 V N 4.920 124.845 119.914 0.019 0.000 2.495 86 V HA 0.311 4.409 4.120 -0.036 0.000 0.298 86 V C 0.566 176.789 176.094 0.215 0.000 1.031 86 V CA -0.692 61.675 62.300 0.111 0.000 0.871 86 V CB 1.944 33.778 31.823 0.018 0.000 0.988 86 V HN 0.814 nan 8.190 nan 0.000 0.432 87 S N 3.375 119.190 115.700 0.192 0.000 2.531 87 S HA 0.275 4.723 4.470 -0.036 0.000 0.279 87 S C -0.211 174.391 174.600 0.003 0.000 1.305 87 S CA -0.182 58.096 58.200 0.130 0.000 1.058 87 S CB 0.210 63.327 63.200 -0.139 0.000 0.899 87 S HN 0.697 nan 8.310 nan 0.000 0.493 88 Q N 3.774 123.601 119.800 0.045 0.000 3.412 88 Q HA 0.145 4.464 4.340 -0.036 0.000 0.219 88 Q C 0.011 175.925 176.000 -0.143 0.000 0.913 88 Q CA -0.275 55.456 55.803 -0.120 0.000 0.722 88 Q CB 0.683 29.393 28.738 -0.045 0.000 1.385 88 Q HN 0.877 nan 8.270 nan 0.000 0.461 89 F N -0.111 119.805 119.950 -0.057 0.000 2.365 89 F HA -0.059 4.460 4.527 -0.014 0.000 0.300 89 F C 1.812 177.613 175.800 0.001 0.000 1.090 89 F CA 1.258 59.273 58.000 0.024 0.000 1.408 89 F CB -0.813 38.169 39.000 -0.030 0.000 1.060 89 F HN 0.273 nan 8.300 nan 0.000 0.534 90 T N -1.338 112.855 114.554 -0.602 0.000 3.025 90 T HA -0.103 4.225 4.350 -0.036 0.000 0.270 90 T C 1.717 176.399 174.700 -0.030 0.000 1.126 90 T CA 1.192 63.102 62.100 -0.316 0.000 1.105 90 T CB -0.937 67.597 68.868 -0.557 0.000 0.884 90 T HN 0.529 nan 8.240 nan 0.000 0.522 91 L N -1.049 120.096 121.223 -0.129 0.000 2.291 91 L HA 0.187 4.506 4.340 -0.036 0.000 0.214 91 L C 1.344 178.035 176.870 -0.300 0.000 1.120 91 L CA 0.814 55.514 54.840 -0.233 0.000 0.799 91 L CB -0.299 41.554 42.059 -0.342 0.000 0.925 91 L HN 0.253 nan 8.230 nan 0.000 0.446 92 F N 0.036 120.113 119.950 0.212 0.000 2.664 92 F HA 0.237 4.759 4.527 -0.007 0.000 0.301 92 F C 1.684 177.651 175.800 0.279 0.000 1.126 92 F CA -0.818 57.307 58.000 0.209 0.000 1.373 92 F CB -0.863 38.238 39.000 0.168 0.000 1.042 92 F HN -0.129 nan 8.300 nan 0.000 0.535 93 G N 1.338 110.412 108.800 0.457 0.000 2.150 93 G HA2 -0.133 3.806 3.960 -0.036 0.000 0.250 93 G HA3 -0.133 3.806 3.960 -0.036 0.000 0.250 93 G C -0.095 174.883 174.900 0.130 0.000 1.179 93 G CA -0.186 45.121 45.100 0.345 0.000 0.934 93 G HN 0.341 nan 8.290 nan 0.000 0.453 94 N N 0.488 119.197 118.700 0.014 0.000 2.422 94 N HA 0.336 5.054 4.740 -0.036 0.000 0.266 94 N C 0.828 176.311 175.510 -0.045 0.000 1.007 94 N CA -0.154 52.897 53.050 0.002 0.000 0.941 94 N CB 1.211 39.695 38.487 -0.004 0.000 1.115 94 N HN 0.332 nan 8.380 nan 0.000 0.492 95 T N 0.559 115.099 114.554 -0.022 0.000 3.275 95 T HA 0.313 4.641 4.350 -0.036 0.000 0.265 95 T C 0.443 175.127 174.700 -0.027 0.000 0.978 95 T CA -0.191 61.890 62.100 -0.031 0.000 0.923 95 T CB -0.226 68.627 68.868 -0.025 0.000 1.126 95 T HN 0.522 nan 8.240 nan 0.000 0.538 96 K N -0.035 120.350 120.400 -0.026 0.000 2.387 96 K HA 0.244 4.543 4.320 -0.036 0.000 0.197 96 K C 2.583 179.166 176.600 -0.028 0.000 1.127 96 K CA 0.434 56.708 56.287 -0.022 0.000 0.950 96 K CB 0.090 32.582 32.500 -0.013 0.000 1.017 96 K HN 0.339 nan 8.250 nan 0.000 0.519 97 K N 1.842 122.219 120.400 -0.039 0.000 1.975 97 K HA 0.015 4.314 4.320 -0.036 0.000 0.224 97 K C 1.217 177.796 176.600 -0.036 0.000 1.038 97 K CA 1.680 57.941 56.287 -0.042 0.000 1.009 97 K CB -1.096 31.370 32.500 -0.056 0.000 0.750 97 K HN 0.358 nan 8.250 nan 0.000 0.445 98 G N -2.111 106.665 108.800 -0.041 0.000 2.846 98 G HA2 0.337 4.276 3.960 -0.036 0.000 0.299 98 G HA3 0.337 4.276 3.960 -0.036 0.000 0.299 98 G C -0.015 174.864 174.900 -0.034 0.000 1.242 98 G CA 0.310 45.390 45.100 -0.033 0.000 0.800 98 G HN 0.284 nan 8.290 nan 0.000 0.538 99 N N -0.200 118.485 118.700 -0.026 0.000 2.396 99 N HA -0.022 4.696 4.740 -0.036 0.000 0.180 99 N C 0.683 176.180 175.510 -0.022 0.000 1.028 99 N CA 0.571 53.609 53.050 -0.021 0.000 0.893 99 N CB 0.184 38.664 38.487 -0.013 0.000 0.967 99 N HN 0.395 nan 8.380 nan 0.000 0.440 100 K N 2.151 122.532 120.400 -0.031 0.000 2.234 100 K HA 0.210 4.508 4.320 -0.036 0.000 0.282 100 K C -2.556 173.983 176.600 -0.103 0.000 1.039 100 K CA -1.524 54.737 56.287 -0.043 0.000 0.928 100 K CB 1.124 33.605 32.500 -0.031 0.000 1.039 100 K HN -0.103 nan 8.250 nan 0.000 0.470 101 P HA 0.180 nan 4.420 nan 0.000 0.297 101 P C -1.694 175.146 177.300 -0.767 0.000 1.319 101 P CA -0.627 62.258 63.100 -0.359 0.000 0.810 101 P CB 1.085 32.622 31.700 -0.271 0.000 0.947 102 D N 1.234 121.323 120.400 -0.519 0.000 2.198 102 D HA 0.254 4.873 4.640 -0.036 0.000 0.245 102 D C -0.539 175.535 176.300 -0.377 0.000 1.079 102 D CA -0.645 53.096 54.000 -0.432 0.000 0.854 102 D CB 0.390 41.198 40.800 0.014 0.000 1.148 102 D HN 0.159 nan 8.370 nan 0.000 0.456 103 F N 0.836 120.876 119.950 0.150 0.000 2.668 103 F HA 0.240 4.742 4.527 -0.041 0.000 0.297 103 F C 1.421 177.269 175.800 0.079 0.000 1.124 103 F CA -0.546 57.545 58.000 0.153 0.000 1.353 103 F CB -0.604 38.494 39.000 0.164 0.000 0.992 103 F HN 0.446 nan 8.300 nan 0.000 0.524 104 H N 0.279 119.391 119.070 0.071 0.000 2.272 104 H HA -0.226 4.307 4.556 -0.037 0.000 0.289 104 H C 2.016 177.315 175.328 -0.050 0.000 1.100 104 H CA 2.123 58.173 56.048 0.005 0.000 1.209 104 H CB -0.342 29.404 29.762 -0.028 0.000 1.348 104 H HN 0.110 nan 8.280 nan 0.000 0.481 105 L N 0.265 121.516 121.223 0.046 0.000 2.642 105 L HA 0.034 4.352 4.340 -0.036 0.000 0.236 105 L C 1.009 177.541 176.870 -0.563 0.000 1.169 105 L CA 0.693 55.367 54.840 -0.277 0.000 0.851 105 L CB -1.170 40.713 42.059 -0.294 0.000 0.968 105 L HN 0.246 nan 8.230 nan 0.000 0.453 106 A N -0.647 122.056 122.820 -0.195 0.000 2.316 106 A HA 0.310 4.609 4.320 -0.036 0.000 0.284 106 A C 0.479 178.020 177.584 -0.073 0.000 1.115 106 A CA -0.534 51.443 52.037 -0.101 0.000 0.812 106 A CB 0.217 19.371 19.000 0.256 0.000 1.064 106 A HN 0.147 nan 8.150 nan 0.000 0.489 107 K N 1.119 121.527 120.400 0.014 0.000 2.401 107 K HA 0.039 4.337 4.320 -0.036 0.000 0.278 107 K C 0.354 177.000 176.600 0.077 0.000 1.018 107 K CA -0.141 56.184 56.287 0.064 0.000 0.981 107 K CB 0.433 33.026 32.500 0.155 0.000 0.933 107 K HN 0.741 nan 8.250 nan 0.000 0.477 108 E N 6.129 126.355 120.200 0.043 0.000 2.417 108 E HA -0.031 4.297 4.350 -0.036 0.000 0.261 108 E C -1.748 174.905 176.600 0.088 0.000 1.000 108 E CA -1.544 54.874 56.400 0.029 0.000 0.919 108 E CB 0.884 30.590 29.700 0.011 0.000 0.955 108 E HN 0.440 nan 8.360 nan 0.000 0.455 109 P HA -0.215 nan 4.420 nan 0.000 0.215 109 P C 0.668 178.115 177.300 0.246 0.000 1.163 109 P CA 1.657 64.892 63.100 0.225 0.000 0.894 109 P CB 0.098 31.870 31.700 0.120 0.000 0.791 110 N N -0.455 118.321 118.700 0.127 0.000 2.137 110 N HA -0.184 4.535 4.740 -0.036 0.000 0.190 110 N C 1.729 177.268 175.510 0.050 0.000 1.017 110 N CA 1.466 54.562 53.050 0.076 0.000 0.859 110 N CB -0.282 38.233 38.487 0.045 0.000 1.002 110 N HN 0.380 nan 8.380 nan 0.000 0.428 111 E N -0.640 119.598 120.200 0.064 0.000 2.307 111 E HA 0.205 4.534 4.350 -0.036 0.000 0.195 111 E C 1.837 178.495 176.600 0.098 0.000 0.975 111 E CA 0.297 56.728 56.400 0.051 0.000 0.878 111 E CB 0.145 29.861 29.700 0.026 0.000 0.845 111 E HN 0.327 nan 8.360 nan 0.000 0.488 112 A N 1.147 124.072 122.820 0.174 0.000 1.978 112 A HA -0.172 4.127 4.320 -0.036 0.000 0.220 112 A C 2.111 179.804 177.584 0.182 0.000 1.170 112 A CA 1.026 53.252 52.037 0.315 0.000 0.636 112 A CB -0.413 18.862 19.000 0.459 0.000 0.810 112 A HN 0.274 nan 8.150 nan 0.000 0.448 113 L N 0.011 121.133 121.223 -0.169 0.000 2.093 113 L HA -0.073 4.245 4.340 -0.036 0.000 0.208 113 L C 2.106 178.837 176.870 -0.231 0.000 1.085 113 L CA 1.620 55.990 54.840 -0.783 0.000 0.755 113 L CB -0.523 41.070 42.059 -0.777 0.000 0.904 113 L HN 0.432 nan 8.230 nan 0.000 0.435 114 I N -1.019 119.531 120.570 -0.034 0.000 2.069 114 I HA -0.376 3.772 4.170 -0.036 0.000 0.237 114 I C 2.427 178.674 176.117 0.216 0.000 1.053 114 I CA 2.218 63.560 61.300 0.070 0.000 1.311 114 I CB -0.823 37.220 38.000 0.072 0.000 1.030 114 I HN 0.223 nan 8.210 nan 0.000 0.398 115 F N 0.311 120.320 119.950 0.099 0.000 2.063 115 F HA -0.414 4.092 4.527 -0.035 0.000 0.298 115 F C 2.761 178.716 175.800 0.259 0.000 1.109 115 F CA 1.843 59.964 58.000 0.202 0.000 1.212 115 F CB -0.335 38.807 39.000 0.237 0.000 0.973 115 F HN 0.058 nan 8.300 nan 0.000 0.480 116 Y N 1.588 121.998 120.300 0.184 0.000 2.040 116 Y HA -0.403 4.121 4.550 -0.043 0.000 0.275 116 Y C 2.235 178.189 175.900 0.090 0.000 1.171 116 Y CA 2.318 60.485 58.100 0.110 0.000 1.123 116 Y CB -0.836 37.683 38.460 0.099 0.000 0.963 116 Y HN 0.052 nan 8.280 nan 0.000 0.493 117 N N 0.581 119.397 118.700 0.194 0.000 2.061 117 N HA -0.203 4.515 4.740 -0.036 0.000 0.193 117 N C 1.777 177.325 175.510 0.064 0.000 1.030 117 N CA 1.713 54.818 53.050 0.093 0.000 0.856 117 N CB -0.494 38.056 38.487 0.104 0.000 1.023 117 N HN 0.384 nan 8.380 nan 0.000 0.424 118 K N 0.515 120.986 120.400 0.117 0.000 2.034 118 K HA -0.125 4.173 4.320 -0.036 0.000 0.214 118 K C 2.069 178.807 176.600 0.230 0.000 1.051 118 K CA 1.237 57.605 56.287 0.136 0.000 0.931 118 K CB -0.392 32.215 32.500 0.179 0.000 0.715 118 K HN 0.137 nan 8.250 nan 0.000 0.446 119 I N 1.036 121.723 120.570 0.195 0.000 2.194 119 I HA -0.319 3.830 4.170 -0.036 0.000 0.246 119 I C 2.013 178.212 176.117 0.137 0.000 1.093 119 I CA 0.924 62.277 61.300 0.089 0.000 1.355 119 I CB -0.136 37.814 38.000 -0.084 0.000 1.046 119 I HN 0.203 nan 8.210 nan 0.000 0.413 120 I N 0.002 120.583 120.570 0.018 0.000 2.394 120 I HA -0.233 3.916 4.170 -0.036 0.000 0.251 120 I C 2.057 178.238 176.117 0.106 0.000 1.136 120 I CA 1.452 62.764 61.300 0.020 0.000 1.425 120 I CB -1.323 36.572 38.000 -0.176 0.000 1.079 120 I HN 0.242 nan 8.210 nan 0.000 0.425 121 D N 0.589 121.044 120.400 0.092 0.000 2.103 121 D HA -0.173 4.445 4.640 -0.036 0.000 0.199 121 D C 2.088 178.457 176.300 0.114 0.000 0.978 121 D CA 0.975 55.026 54.000 0.086 0.000 0.829 121 D CB 0.023 40.859 40.800 0.061 0.000 0.981 121 D HN 0.164 nan 8.370 nan 0.000 0.464 122 E N -0.258 120.032 120.200 0.150 0.000 2.204 122 E HA -0.126 4.202 4.350 -0.036 0.000 0.195 122 E C 1.782 178.405 176.600 0.040 0.000 0.990 122 E CA 0.488 56.967 56.400 0.131 0.000 0.821 122 E CB -0.349 29.510 29.700 0.266 0.000 0.750 122 E HN 0.178 nan 8.360 nan 0.000 0.477 123 F N 1.007 120.975 119.950 0.031 0.000 2.134 123 F HA -0.155 4.350 4.527 -0.036 0.000 0.299 123 F C 2.042 177.872 175.800 0.050 0.000 1.097 123 F CA 1.497 59.511 58.000 0.024 0.000 1.264 123 F CB -0.090 38.904 39.000 -0.010 0.000 1.001 123 F HN 0.006 nan 8.300 nan 0.000 0.479 124 K N -0.050 120.477 120.400 0.211 0.000 2.057 124 K HA -0.223 4.075 4.320 -0.036 0.000 0.207 124 K C 2.040 178.692 176.600 0.086 0.000 1.049 124 K CA 1.524 57.875 56.287 0.106 0.000 0.931 124 K CB -0.342 32.191 32.500 0.055 0.000 0.714 124 K HN 0.162 nan 8.250 nan 0.000 0.440 125 K N 1.370 121.819 120.400 0.081 0.000 2.362 125 K HA -0.132 4.167 4.320 -0.036 0.000 0.200 125 K C 1.503 178.146 176.600 0.072 0.000 1.046 125 K CA 1.098 57.424 56.287 0.065 0.000 0.952 125 K CB 0.237 32.773 32.500 0.060 0.000 0.753 125 K HN 0.153 nan 8.250 nan 0.000 0.466 126 Q N -1.094 118.760 119.800 0.091 0.000 2.247 126 Q HA 0.010 4.328 4.340 -0.036 0.000 0.204 126 Q C -0.221 175.888 176.000 0.180 0.000 0.872 126 Q CA -0.009 55.840 55.803 0.077 0.000 0.951 126 Q CB 0.623 29.350 28.738 -0.019 0.000 1.099 126 Q HN 0.297 nan 8.270 nan 0.000 0.501 127 Y N -0.638 119.686 120.300 0.040 0.000 2.204 127 Y HA 0.279 4.806 4.550 -0.038 0.000 0.075 127 Y C -1.445 174.475 175.900 0.034 0.000 1.004 127 Y CA -0.525 57.601 58.100 0.043 0.000 1.749 127 Y CB 0.535 39.043 38.460 0.080 0.000 1.072 127 Y HN -0.064 nan 8.280 nan 0.000 0.184 128 N N 1.645 120.176 118.700 -0.282 0.000 2.699 128 N HA 0.159 4.878 4.740 -0.036 0.000 0.271 128 N C -0.588 174.697 175.510 -0.375 0.000 1.216 128 N CA 0.474 53.278 53.050 -0.410 0.000 0.844 128 N CB 0.844 38.900 38.487 -0.719 0.000 1.462 128 N HN 0.571 nan 8.380 nan 0.000 0.555 129 D N 1.588 121.889 120.400 -0.165 0.000 2.239 129 D HA -0.212 4.406 4.640 -0.036 0.000 0.202 129 D C 0.742 176.964 176.300 -0.130 0.000 0.993 129 D CA 1.172 55.107 54.000 -0.108 0.000 0.874 129 D CB 0.113 40.881 40.800 -0.054 0.000 0.922 129 D HN 0.470 nan 8.370 nan 0.000 0.464 130 D N -0.527 119.774 120.400 -0.165 0.000 2.348 130 D HA -0.033 4.586 4.640 -0.036 0.000 0.216 130 D C 0.802 177.016 176.300 -0.144 0.000 0.970 130 D CA 0.686 54.609 54.000 -0.128 0.000 0.889 130 D CB 0.176 40.905 40.800 -0.118 0.000 0.912 130 D HN 0.158 nan 8.370 nan 0.000 0.524 131 K N -0.076 120.184 120.400 -0.234 0.000 2.564 131 K HA 0.185 4.484 4.320 -0.036 0.000 0.205 131 K C -0.376 176.160 176.600 -0.107 0.000 1.053 131 K CA -0.293 55.872 56.287 -0.202 0.000 1.072 131 K CB 1.868 34.131 32.500 -0.395 0.000 0.822 131 K HN 0.067 nan 8.250 nan 0.000 0.497 132 I N 2.171 122.681 120.570 -0.100 0.000 2.410 132 I HA 0.293 4.442 4.170 -0.036 0.000 0.286 132 I C -0.060 176.007 176.117 -0.083 0.000 1.009 132 I CA -0.665 60.583 61.300 -0.088 0.000 1.111 132 I CB 1.448 39.407 38.000 -0.069 0.000 1.262 132 I HN -0.202 nan 8.210 nan 0.000 0.443 133 K N 6.619 126.967 120.400 -0.088 0.000 2.166 133 K HA 0.734 5.033 4.320 -0.036 0.000 0.245 133 K C -0.190 176.375 176.600 -0.059 0.000 0.967 133 K CA -0.593 55.660 56.287 -0.057 0.000 0.863 133 K CB 3.062 35.537 32.500 -0.043 0.000 1.107 133 K HN 0.676 nan 8.250 nan 0.000 0.436 134 I N -3.431 117.142 120.570 0.005 0.000 3.516 134 I HA 0.798 4.946 4.170 -0.036 0.000 0.302 134 I C -0.029 176.147 176.117 0.099 0.000 1.143 134 I CA -1.059 60.295 61.300 0.090 0.000 1.003 134 I CB 2.154 40.270 38.000 0.193 0.000 1.347 134 I HN 0.517 nan 8.210 nan 0.000 0.486 135 G N -0.070 108.827 108.800 0.162 0.000 2.730 135 G HA2 0.632 4.571 3.960 -0.036 0.000 0.289 135 G HA3 0.632 4.571 3.960 -0.036 0.000 0.289 135 G C -1.283 173.673 174.900 0.093 0.000 1.341 135 G CA -0.541 44.610 45.100 0.085 0.000 0.932 135 G HN 0.873 nan 8.290 nan 0.000 0.481 136 K N -0.013 120.418 120.400 0.052 0.000 2.349 136 K HA 0.448 4.747 4.320 -0.036 0.000 0.289 136 K C 0.713 177.339 176.600 0.044 0.000 1.064 136 K CA -0.551 55.776 56.287 0.067 0.000 0.947 136 K CB 0.196 32.731 32.500 0.058 0.000 1.007 136 K HN 0.516 nan 8.250 nan 0.000 0.478 137 F N 3.069 122.945 119.950 -0.123 0.000 1.993 137 F HA -0.113 4.394 4.527 -0.033 0.000 0.297 137 F C 2.461 178.216 175.800 -0.075 0.000 1.177 137 F CA 3.194 61.075 58.000 -0.198 0.000 1.182 137 F CB -0.587 38.281 39.000 -0.219 0.000 0.958 137 F HN 0.617 nan 8.300 nan 0.000 0.496 138 G N 0.177 109.054 108.800 0.127 0.000 2.505 138 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.220 138 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.220 138 G C 0.636 175.531 174.900 -0.009 0.000 1.145 138 G CA 0.923 46.048 45.100 0.042 0.000 0.761 138 G HN 0.380 nan 8.290 nan 0.000 0.571 139 N N -0.683 118.026 118.700 0.015 0.000 2.483 139 N HA 0.233 4.951 4.740 -0.036 0.000 0.269 139 N C -0.526 175.009 175.510 0.043 0.000 1.209 139 N CA -0.753 52.326 53.050 0.048 0.000 0.969 139 N CB 0.536 39.060 38.487 0.062 0.000 1.173 139 N HN 0.252 nan 8.380 nan 0.000 0.475 140 Y N 0.729 121.016 120.300 -0.022 0.000 2.511 140 Y HA 0.192 4.726 4.550 -0.028 0.000 0.332 140 Y C -0.226 175.662 175.900 -0.020 0.000 1.177 140 Y CA 0.243 58.327 58.100 -0.027 0.000 1.422 140 Y CB 0.403 38.852 38.460 -0.018 0.000 1.271 140 Y HN 0.374 nan 8.280 nan 0.000 0.550 141 M N 5.144 124.240 119.600 -0.841 0.000 2.591 141 M HA 0.268 4.727 4.480 -0.036 0.000 0.306 141 M C -1.442 174.429 176.300 -0.717 0.000 1.190 141 M CA -0.822 54.139 55.300 -0.565 0.000 0.889 141 M CB 2.302 34.734 32.600 -0.279 0.000 1.728 141 M HN 0.768 nan 8.290 nan 0.000 0.458 142 N N 2.201 120.709 118.700 -0.320 0.000 2.504 142 N HA 0.638 5.357 4.740 -0.036 0.000 0.280 142 N C -2.090 173.373 175.510 -0.079 0.000 1.052 142 N CA -0.363 52.587 53.050 -0.167 0.000 0.887 142 N CB 1.161 39.636 38.487 -0.021 0.000 1.323 142 N HN 0.589 nan 8.380 nan 0.000 0.509 143 I N 1.905 122.442 120.570 -0.055 0.000 2.436 143 I HA 0.303 4.452 4.170 -0.036 0.000 0.289 143 I C -0.799 175.319 176.117 0.001 0.000 1.010 143 I CA -0.904 60.385 61.300 -0.018 0.000 1.098 143 I CB 1.733 39.735 38.000 0.003 0.000 1.266 143 I HN 0.402 nan 8.210 nan 0.000 0.434 144 D N 6.266 126.667 120.400 0.001 0.000 2.295 144 D HA 0.346 4.965 4.640 -0.036 0.000 0.248 144 D C -0.459 175.846 176.300 0.007 0.000 1.154 144 D CA 0.019 54.022 54.000 0.006 0.000 0.857 144 D CB 2.115 42.917 40.800 0.003 0.000 1.117 144 D HN 0.035 nan 8.370 nan 0.000 0.468 145 V N 2.399 122.323 119.914 0.016 0.000 2.604 145 V HA 0.319 4.418 4.120 -0.036 0.000 0.305 145 V C 0.108 176.209 176.094 0.011 0.000 1.043 145 V CA -0.613 61.698 62.300 0.017 0.000 0.888 145 V CB 2.247 34.097 31.823 0.046 0.000 0.995 145 V HN 0.492 nan 8.190 nan 0.000 0.429 146 T N 4.363 118.919 114.554 0.003 0.000 2.832 146 T HA 0.305 4.633 4.350 -0.036 0.000 0.313 146 T C 0.029 174.730 174.700 0.002 0.000 1.035 146 T CA -0.422 61.678 62.100 0.001 0.000 0.950 146 T CB -0.157 68.708 68.868 -0.004 0.000 0.984 146 T HN 0.515 nan 8.240 nan 0.000 0.486 147 N N 3.508 122.212 118.700 0.006 0.000 2.411 147 N HA 0.084 4.803 4.740 -0.036 0.000 0.259 147 N C -0.658 174.849 175.510 -0.004 0.000 1.103 147 N CA -0.216 52.837 53.050 0.004 0.000 0.954 147 N CB 1.214 39.709 38.487 0.013 0.000 1.085 147 N HN 0.592 nan 8.380 nan 0.000 0.485 148 D N 2.087 122.478 120.400 -0.014 0.000 2.428 148 D HA 0.404 5.023 4.640 -0.036 0.000 0.221 148 D C 1.043 177.318 176.300 -0.042 0.000 1.123 148 D CA 0.012 54.001 54.000 -0.019 0.000 0.869 148 D CB 0.054 40.854 40.800 -0.000 0.000 1.032 148 D HN 0.753 nan 8.370 nan 0.000 0.506 149 G N 4.325 113.108 108.800 -0.029 0.000 2.953 149 G HA2 -0.177 3.761 3.960 -0.036 0.000 0.201 149 G HA3 -0.177 3.761 3.960 -0.036 0.000 0.201 149 G C -1.770 173.125 174.900 -0.009 0.000 1.501 149 G CA -0.132 44.949 45.100 -0.031 0.000 1.094 149 G HN 0.634 nan 8.290 nan 0.000 0.555 150 P HA 0.768 nan 4.420 nan 0.000 0.287 150 P C -1.077 176.228 177.300 0.008 0.000 1.296 150 P CA -0.739 62.358 63.100 -0.005 0.000 0.811 150 P CB 1.745 33.448 31.700 0.005 0.000 1.211 151 V N -0.081 119.831 119.914 -0.003 0.000 2.409 151 V HA 0.340 4.439 4.120 -0.036 0.000 0.290 151 V C -0.312 175.793 176.094 0.020 0.000 1.017 151 V CA -0.230 62.088 62.300 0.031 0.000 0.841 151 V CB 1.470 33.307 31.823 0.023 0.000 1.003 151 V HN 0.610 nan 8.190 nan 0.000 0.426 152 T N 6.588 121.163 114.554 0.035 0.000 2.797 152 T HA 0.680 5.008 4.350 -0.036 0.000 0.279 152 T C -0.695 174.029 174.700 0.041 0.000 0.991 152 T CA -0.307 61.819 62.100 0.043 0.000 0.979 152 T CB 1.025 69.919 68.868 0.044 0.000 0.943 152 T HN 0.273 nan 8.240 nan 0.000 0.444 153 I N 3.289 123.896 120.570 0.062 0.000 2.569 153 I HA 0.372 4.520 4.170 -0.036 0.000 0.290 153 I C -1.149 175.052 176.117 0.140 0.000 1.088 153 I CA -1.001 60.335 61.300 0.060 0.000 1.047 153 I CB 2.067 40.073 38.000 0.010 0.000 1.237 153 I HN 0.709 nan 8.210 nan 0.000 0.421 154 Y N 6.732 127.032 120.300 0.001 0.000 2.364 154 Y HA 0.710 5.222 4.550 -0.063 0.000 0.340 154 Y C -0.973 174.941 175.900 0.024 0.000 0.975 154 Y CA -0.601 57.506 58.100 0.012 0.000 1.089 154 Y CB 1.658 40.116 38.460 -0.004 0.000 1.192 154 Y HN 0.427 nan 8.280 nan 0.000 0.454 155 I N 5.689 125.843 120.570 -0.692 0.000 2.512 155 I HA 0.211 4.360 4.170 -0.036 0.000 0.287 155 I C -1.479 174.183 176.117 -0.759 0.000 1.069 155 I CA -0.669 60.304 61.300 -0.544 0.000 1.056 155 I CB 1.806 39.724 38.000 -0.137 0.000 1.229 155 I HN 0.545 nan 8.210 nan 0.000 0.429 156 D N 4.192 124.235 120.400 -0.595 0.000 2.454 156 D HA 0.133 4.752 4.640 -0.036 0.000 0.225 156 D C 1.319 177.541 176.300 -0.129 0.000 1.081 156 D CA -0.306 53.536 54.000 -0.263 0.000 0.864 156 D CB 1.406 42.182 40.800 -0.040 0.000 1.040 156 D HN 0.670 nan 8.370 nan 0.000 0.517 157 T N 0.410 114.908 114.554 -0.094 0.000 2.996 157 T HA -0.182 4.146 4.350 -0.036 0.000 0.271 157 T C 1.207 175.883 174.700 -0.039 0.000 1.126 157 T CA 1.061 63.051 62.100 -0.182 0.000 1.103 157 T CB -0.436 68.395 68.868 -0.062 0.000 0.870 157 T HN 0.529 nan 8.240 nan 0.000 0.528 158 H N 0.682 119.694 119.070 -0.097 0.000 2.566 158 H HA 0.106 4.642 4.556 -0.033 0.000 0.280 158 H C 0.344 175.633 175.328 -0.066 0.000 1.042 158 H CA 0.004 56.011 56.048 -0.069 0.000 1.168 158 H CB 0.205 29.959 29.762 -0.013 0.000 1.340 158 H HN 0.437 nan 8.280 nan 0.000 0.597 159 D N 0.701 121.093 120.400 -0.014 0.000 2.358 159 D HA 0.142 4.761 4.640 -0.036 0.000 0.224 159 D C 0.134 176.385 176.300 -0.082 0.000 1.123 159 D CA 0.258 54.238 54.000 -0.034 0.000 0.833 159 D CB 0.567 41.349 40.800 -0.031 0.000 0.946 159 D HN 0.279 nan 8.370 nan 0.000 0.505 160 I N 0.000 120.494 120.570 -0.126 0.000 2.984 160 I HA 0.000 4.148 4.170 -0.036 0.000 0.288 160 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 160 I CB 0.000 37.907 38.000 -0.154 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494