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_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.402 55.300 0.171 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 R N 1.865 122.381 120.500 0.027 0.000 2.518 2 R HA 0.751 5.092 4.340 0.002 0.000 0.296 2 R C -1.458 174.800 176.300 -0.070 0.000 1.080 2 R CA -0.744 55.263 56.100 -0.155 0.000 0.922 2 R CB 2.348 32.464 30.300 -0.306 0.000 1.184 2 R HN 1.010 nan 8.270 nan 0.000 0.445 3 V N 4.288 124.122 119.914 -0.133 0.000 2.427 3 V HA 0.454 4.575 4.120 0.002 0.000 0.286 3 V C -0.661 175.388 176.094 -0.075 0.000 1.034 3 V CA -0.529 61.750 62.300 -0.034 0.000 0.893 3 V CB 1.848 33.668 31.823 -0.004 0.000 0.982 3 V HN 0.482 nan 8.190 nan 0.000 0.452 4 V N 8.689 128.671 119.914 0.113 0.000 2.293 4 V HA 0.454 4.575 4.120 0.002 0.000 0.275 4 V C 0.112 176.349 176.094 0.239 0.000 1.021 4 V CA -0.333 62.078 62.300 0.186 0.000 0.815 4 V CB 1.197 33.154 31.823 0.224 0.000 1.025 4 V HN 0.733 nan 8.190 nan 0.000 0.448 5 I N 4.857 125.508 120.570 0.135 0.000 2.472 5 I HA 0.457 4.629 4.170 0.002 0.000 0.290 5 I C 0.077 176.261 176.117 0.111 0.000 1.016 5 I CA -0.250 61.114 61.300 0.107 0.000 1.348 5 I CB 1.035 39.066 38.000 0.052 0.000 1.417 5 I HN 0.493 nan 8.210 nan 0.000 0.521 6 Q N 5.129 124.986 119.800 0.096 0.000 2.285 6 Q HA 0.415 4.756 4.340 0.002 0.000 0.269 6 Q C -0.905 175.098 176.000 0.005 0.000 1.030 6 Q CA -0.927 54.920 55.803 0.072 0.000 0.788 6 Q CB 3.088 31.917 28.738 0.151 0.000 1.266 6 Q HN 0.513 nan 8.270 nan 0.000 0.438 7 R N 1.449 121.907 120.500 -0.071 0.000 2.491 7 R HA 0.384 4.726 4.340 0.002 0.000 0.283 7 R C -0.262 176.009 176.300 -0.049 0.000 1.072 7 R CA -0.026 55.977 56.100 -0.163 0.000 1.048 7 R CB 0.566 30.653 30.300 -0.354 0.000 0.983 7 R HN 0.512 nan 8.270 nan 0.000 0.450 8 V N 0.268 120.194 119.914 0.020 0.000 3.130 8 V HA 0.456 4.578 4.120 0.002 0.000 0.310 8 V C -0.232 175.890 176.094 0.047 0.000 1.158 8 V CA -0.858 61.461 62.300 0.033 0.000 1.029 8 V CB 2.463 34.300 31.823 0.025 0.000 1.057 8 V HN 0.817 nan 8.190 nan 0.000 0.436 9 K N 0.906 121.311 120.400 0.008 0.000 2.374 9 K HA 0.594 4.916 4.320 0.002 0.000 0.202 9 K C 0.413 176.987 176.600 -0.043 0.000 1.040 9 K CA 0.635 56.908 56.287 -0.022 0.000 1.085 9 K CB 1.268 33.765 32.500 -0.006 0.000 0.873 9 K HN 1.296 nan 8.250 nan 0.000 0.539 10 G N 0.549 109.332 108.800 -0.029 0.000 2.376 10 G HA2 0.471 4.432 3.960 0.002 0.000 0.302 10 G HA3 0.471 4.432 3.960 0.002 0.000 0.302 10 G C -2.002 172.886 174.900 -0.019 0.000 1.586 10 G CA -0.510 44.571 45.100 -0.032 0.000 0.907 10 G HN 0.090 nan 8.290 nan 0.000 0.655 11 A N 0.222 123.026 122.820 -0.026 0.000 2.515 11 A HA 0.908 5.229 4.320 0.002 0.000 0.298 11 A C -1.067 176.501 177.584 -0.026 0.000 1.059 11 A CA -0.639 51.384 52.037 -0.023 0.000 0.698 11 A CB 1.459 20.436 19.000 -0.039 0.000 1.289 11 A HN 1.173 nan 8.150 nan 0.000 0.404 12 I N 2.214 122.773 120.570 -0.019 0.000 2.540 12 I HA 0.264 4.436 4.170 0.002 0.000 0.280 12 I C -0.626 175.481 176.117 -0.016 0.000 1.083 12 I CA -0.123 61.167 61.300 -0.016 0.000 1.080 12 I CB 1.554 39.548 38.000 -0.009 0.000 1.205 12 I HN 0.672 nan 8.210 nan 0.000 0.459 13 L N 5.075 126.285 121.223 -0.021 0.000 2.418 13 L HA 0.569 4.911 4.340 0.002 0.000 0.265 13 L C -0.141 176.721 176.870 -0.013 0.000 1.143 13 L CA 0.456 55.282 54.840 -0.023 0.000 0.809 13 L CB 1.194 43.236 42.059 -0.027 0.000 1.124 13 L HN 0.583 nan 8.230 nan 0.000 0.456 14 S N 1.526 117.216 115.700 -0.017 0.000 2.556 14 S HA 0.684 5.155 4.470 0.002 0.000 0.271 14 S C -1.232 173.369 174.600 0.003 0.000 1.135 14 S CA -0.643 57.558 58.200 0.002 0.000 0.858 14 S CB 2.085 65.293 63.200 0.014 0.000 1.114 14 S HN 0.533 nan 8.310 nan 0.000 0.468 15 V N 0.541 120.475 119.914 0.033 0.000 3.001 15 V HA 0.611 4.733 4.120 0.002 0.000 0.314 15 V C 1.068 177.218 176.094 0.092 0.000 1.099 15 V CA -1.084 61.255 62.300 0.064 0.000 0.989 15 V CB 1.591 33.450 31.823 0.060 0.000 1.040 15 V HN 0.820 nan 8.190 nan 0.000 0.434 16 R N 1.274 121.858 120.500 0.139 0.000 2.103 16 R HA -0.059 4.282 4.340 0.002 0.000 0.234 16 R C 1.013 177.356 176.300 0.071 0.000 1.132 16 R CA 2.191 58.363 56.100 0.120 0.000 0.925 16 R CB -0.273 30.100 30.300 0.123 0.000 0.842 16 R HN 1.022 nan 8.270 nan 0.000 0.430 27 L N 1.757 123.006 121.223 0.044 0.000 2.277 27 L HA 0.730 5.071 4.340 0.002 0.000 0.254 27 L C -0.615 176.279 176.870 0.040 0.000 1.044 27 L CA -1.029 53.843 54.840 0.054 0.000 0.842 27 L CB 2.160 44.258 42.059 0.065 0.000 1.422 27 L HN 0.623 nan 8.230 nan 0.000 0.422 28 E N 0.717 120.941 120.200 0.039 0.000 2.308 28 E HA 0.452 4.804 4.350 0.002 0.000 0.275 28 E C -1.346 175.268 176.600 0.024 0.000 0.890 28 E CA -0.630 55.787 56.400 0.029 0.000 0.754 28 E CB 2.349 32.066 29.700 0.028 0.000 1.207 28 E HN 0.449 nan 8.360 nan 0.000 0.426 29 I N 4.006 124.587 120.570 0.017 0.000 3.112 29 I HA 0.023 4.194 4.170 0.002 0.000 0.284 29 I C 1.358 177.482 176.117 0.012 0.000 1.227 29 I CA 0.696 62.003 61.300 0.011 0.000 1.369 29 I CB 0.329 38.333 38.000 0.006 0.000 1.376 29 I HN 0.656 nan 8.210 nan 0.000 0.608 30 I N -2.337 118.238 120.570 0.008 0.000 5.285 30 I HA 0.296 4.467 4.170 0.002 0.000 0.351 30 I C 0.147 176.266 176.117 0.003 0.000 1.206 30 I CA 0.040 61.346 61.300 0.010 0.000 1.527 30 I CB 0.603 38.614 38.000 0.019 0.000 1.694 30 I HN 0.324 nan 8.210 nan 0.000 0.585 31 S N 0.923 116.621 115.700 -0.005 0.000 2.546 31 S HA 0.671 5.142 4.470 0.002 0.000 0.274 31 S C -1.187 173.401 174.600 -0.021 0.000 1.121 31 S CA -0.532 57.659 58.200 -0.015 0.000 0.887 31 S CB 2.254 65.443 63.200 -0.018 0.000 1.094 31 S HN 0.297 nan 8.310 nan 0.000 0.474 32 E N 1.875 122.058 120.200 -0.027 0.000 2.304 32 E HA 0.508 4.859 4.350 0.002 0.000 0.277 32 E C -1.205 175.371 176.600 -0.039 0.000 0.898 32 E CA -0.561 55.821 56.400 -0.030 0.000 0.764 32 E CB 2.255 31.940 29.700 -0.024 0.000 1.216 32 E HN 0.658 nan 8.360 nan 0.000 0.419 33 I N -1.247 119.297 120.570 -0.043 0.000 2.934 33 I HA 0.599 4.770 4.170 0.002 0.000 0.306 33 I C -0.110 175.973 176.117 -0.057 0.000 1.110 33 I CA -0.985 60.285 61.300 -0.051 0.000 1.019 33 I CB 1.698 39.665 38.000 -0.054 0.000 1.227 33 I HN 0.129 nan 8.210 nan 0.000 0.434 34 K N 2.002 122.356 120.400 -0.077 0.000 2.879 34 K HA 0.356 4.677 4.320 0.002 0.000 0.287 34 K C -0.285 176.218 176.600 -0.162 0.000 0.988 34 K CA -0.556 55.669 56.287 -0.104 0.000 1.528 34 K CB -0.316 32.121 32.500 -0.106 0.000 2.046 34 K HN 0.666 nan 8.250 nan 0.000 0.785 35 N N 0.879 119.398 118.700 -0.302 0.000 2.412 35 N HA 0.201 4.942 4.740 0.002 0.000 0.254 35 N C 0.674 175.887 175.510 -0.496 0.000 1.232 35 N CA 0.780 53.554 53.050 -0.459 0.000 0.880 35 N CB 0.513 38.464 38.487 -0.893 0.000 1.076 35 N HN 0.667 nan 8.380 nan 0.000 0.458 36 G N 0.250 109.037 108.800 -0.021 0.000 2.591 36 G HA2 0.247 4.208 3.960 0.002 0.000 0.104 36 G HA3 0.247 4.208 3.960 0.002 0.000 0.104 36 G C -1.741 173.395 174.900 0.394 0.000 1.097 36 G CA -0.705 44.560 45.100 0.275 0.000 1.076 36 G HN 0.403 nan 8.290 nan 0.000 0.485 37 L N 0.498 121.856 121.223 0.225 0.000 2.401 37 L HA 0.709 5.051 4.340 0.002 0.000 0.266 37 L C -0.868 176.002 176.870 -0.000 0.000 0.991 37 L CA -0.784 54.129 54.840 0.122 0.000 0.818 37 L CB 2.623 44.767 42.059 0.142 0.000 1.321 37 L HN 0.585 nan 8.230 nan 0.000 0.413 38 I N 2.012 122.555 120.570 -0.045 0.000 2.330 38 I HA 0.337 4.508 4.170 0.002 0.000 0.286 38 I C -0.657 175.320 176.117 -0.235 0.000 1.025 38 I CA -0.230 60.952 61.300 -0.197 0.000 1.197 38 I CB 0.526 38.371 38.000 -0.259 0.000 1.358 38 I HN 0.637 nan 8.210 nan 0.000 0.467 39 C N 7.476 126.634 119.300 -0.237 0.000 2.303 39 C HA 0.414 4.875 4.460 0.002 0.000 0.341 39 C C -0.010 174.839 174.990 -0.235 0.000 1.244 39 C CA -0.683 58.263 59.018 -0.120 0.000 1.765 39 C CB -1.092 26.628 27.740 -0.033 0.000 2.379 39 C HN 0.521 nan 8.230 nan 0.000 0.530 40 F N 3.205 123.172 119.950 0.028 0.000 2.384 40 F HA 0.572 5.101 4.527 0.003 0.000 0.338 40 F C 0.275 176.107 175.800 0.054 0.000 1.103 40 F CA -0.461 57.557 58.000 0.031 0.000 1.157 40 F CB 0.629 39.634 39.000 0.007 0.000 1.167 40 F HN 0.246 nan 8.300 nan 0.000 0.529 41 L N 2.423 123.786 121.223 0.234 0.000 2.439 41 L HA 0.660 5.001 4.340 0.002 0.000 0.270 41 L C -0.463 176.564 176.870 0.262 0.000 0.972 41 L CA -0.548 54.426 54.840 0.223 0.000 0.836 41 L CB 1.578 43.783 42.059 0.243 0.000 1.255 41 L HN 0.608 nan 8.230 nan 0.000 0.404 42 G N 5.424 114.395 108.800 0.284 0.000 2.574 42 G HA2 0.607 4.569 3.960 0.002 0.000 0.306 42 G HA3 0.607 4.569 3.960 0.002 0.000 0.306 42 G C -0.834 174.468 174.900 0.670 0.000 1.334 42 G CA -0.297 45.080 45.100 0.462 0.000 0.954 42 G HN 0.478 nan 8.290 nan 0.000 0.500 43 I N 2.373 123.287 120.570 0.572 0.000 2.396 43 I HA 0.273 4.444 4.170 0.002 0.000 0.292 43 I C 0.525 176.800 176.117 0.263 0.000 0.999 43 I CA -0.751 60.839 61.300 0.483 0.000 1.310 43 I CB 1.341 39.638 38.000 0.495 0.000 1.404 43 I HN 0.474 nan 8.210 nan 0.000 0.496 44 H N 5.803 124.880 119.070 0.012 0.000 2.472 44 H HA 0.283 4.841 4.556 0.002 0.000 0.338 44 H C 0.954 176.188 175.328 -0.156 0.000 1.133 44 H CA -0.103 55.722 56.048 -0.372 0.000 1.216 44 H CB 1.592 31.186 29.762 -0.280 0.000 1.497 44 H HN 0.694 nan 8.280 nan 0.000 0.500 45 K N 3.327 123.227 120.400 -0.833 0.000 2.117 45 K HA -0.250 4.071 4.320 0.002 0.000 0.215 45 K C 0.937 177.296 176.600 -0.402 0.000 1.053 45 K CA 2.381 58.331 56.287 -0.562 0.000 0.935 45 K CB -0.642 31.530 32.500 -0.547 0.000 0.719 45 K HN 0.736 nan 8.250 nan 0.000 0.460 46 N N 0.867 119.315 118.700 -0.420 0.000 2.328 46 N HA 0.120 4.861 4.740 0.002 0.000 0.247 46 N C -1.129 174.450 175.510 0.115 0.000 1.165 46 N CA -0.333 52.673 53.050 -0.073 0.000 0.873 46 N CB 0.446 38.942 38.487 0.015 0.000 1.125 46 N HN 0.461 nan 8.380 nan 0.000 0.513 47 D N 1.116 121.581 120.400 0.107 0.000 2.424 47 D HA 0.063 4.704 4.640 0.002 0.000 0.244 47 D C 0.745 177.096 176.300 0.085 0.000 1.134 47 D CA 0.719 54.834 54.000 0.192 0.000 0.881 47 D CB 0.878 41.833 40.800 0.259 0.000 1.191 47 D HN 0.163 nan 8.370 nan 0.000 0.445 48 T N -0.375 114.316 114.554 0.229 0.000 2.881 48 T HA 0.073 4.425 4.350 0.002 0.000 0.291 48 T C 1.043 176.012 174.700 0.447 0.000 0.990 48 T CA -0.966 61.301 62.100 0.278 0.000 0.976 48 T CB 0.593 69.573 68.868 0.188 0.000 0.970 48 T HN 0.577 nan 8.240 nan 0.000 0.438 49 W N 2.690 124.273 121.300 0.471 0.000 1.985 49 W HA -0.379 4.282 4.660 0.002 0.000 0.323 49 W C 0.828 177.440 176.519 0.155 0.000 1.428 49 W CA 2.620 60.143 57.345 0.297 0.000 1.635 49 W CB -0.182 29.405 29.460 0.212 0.000 1.043 49 W HN 0.856 nan 8.180 nan 0.000 0.517 50 E N 0.390 120.688 120.200 0.163 0.000 2.023 50 E HA -0.208 4.143 4.350 0.002 0.000 0.196 50 E C 1.323 177.896 176.600 -0.044 0.000 1.003 50 E CA 2.148 58.567 56.400 0.033 0.000 0.809 50 E CB -1.212 28.538 29.700 0.083 0.000 0.755 50 E HN 0.370 nan 8.360 nan 0.000 0.449 51 D N 1.420 121.841 120.400 0.035 0.000 2.177 51 D HA -0.226 4.415 4.640 0.002 0.000 0.189 51 D C 1.884 178.154 176.300 -0.051 0.000 1.002 51 D CA 2.415 56.433 54.000 0.030 0.000 0.845 51 D CB -0.594 40.284 40.800 0.130 0.000 0.960 51 D HN 0.260 nan 8.370 nan 0.000 0.447 52 A N 0.905 123.633 122.820 -0.154 0.000 1.870 52 A HA -0.260 4.061 4.320 0.002 0.000 0.219 52 A C 2.256 179.484 177.584 -0.594 0.000 1.224 52 A CA 1.709 53.471 52.037 -0.458 0.000 0.650 52 A CB -1.199 17.294 19.000 -0.845 0.000 0.836 52 A HN 0.321 nan 8.150 nan 0.000 0.454 53 L N -2.206 118.534 121.223 -0.804 0.000 2.082 53 L HA -0.316 4.025 4.340 0.002 0.000 0.223 53 L C 2.544 179.232 176.870 -0.304 0.000 1.086 53 L CA 2.809 57.296 54.840 -0.589 0.000 0.793 53 L CB -0.611 41.216 42.059 -0.387 0.000 0.896 53 L HN 0.722 nan 8.230 nan 0.000 0.441 54 Y N 0.042 120.164 120.300 -0.298 0.000 2.114 54 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 54 Y C 2.562 178.343 175.900 -0.199 0.000 1.119 54 Y CA 1.518 59.500 58.100 -0.196 0.000 1.108 54 Y CB -0.141 38.241 38.460 -0.130 0.000 0.995 54 Y HN -0.021 nan 8.280 nan 0.000 0.491 55 I N 0.881 121.443 120.570 -0.013 0.000 2.103 55 I HA -0.422 3.749 4.170 0.002 0.000 0.241 55 I C 2.436 178.423 176.117 -0.216 0.000 1.036 55 I CA 2.269 63.517 61.300 -0.086 0.000 1.300 55 I CB -1.534 36.439 38.000 -0.045 0.000 1.010 55 I HN 0.395 nan 8.210 nan 0.000 0.406 56 I N 0.081 120.404 120.570 -0.412 0.000 2.113 56 I HA -0.357 3.814 4.170 0.002 0.000 0.242 56 I C 2.850 178.756 176.117 -0.351 0.000 1.064 56 I CA 1.823 62.727 61.300 -0.661 0.000 1.320 56 I CB -0.580 36.821 38.000 -0.999 0.000 1.028 56 I HN 0.237 nan 8.210 nan 0.000 0.406 57 R N 0.714 121.009 120.500 -0.342 0.000 2.148 57 R HA -0.146 4.195 4.340 0.002 0.000 0.227 57 R C 2.207 178.337 176.300 -0.284 0.000 1.103 57 R CA 1.067 56.996 56.100 -0.285 0.000 0.983 57 R CB 0.122 30.251 30.300 -0.286 0.000 0.874 57 R HN 0.206 nan 8.270 nan 0.000 0.451 58 K N 0.189 120.375 120.400 -0.356 0.000 2.005 58 K HA -0.037 4.284 4.320 0.002 0.000 0.206 58 K C 2.162 178.701 176.600 -0.101 0.000 1.044 58 K CA 1.069 57.197 56.287 -0.265 0.000 0.942 58 K CB -0.914 31.389 32.500 -0.328 0.000 0.727 58 K HN 0.192 nan 8.250 nan 0.000 0.439 59 C N 1.521 120.801 119.300 -0.033 0.000 2.326 59 C HA -0.189 4.273 4.460 0.002 0.000 0.269 59 C C 2.814 177.868 174.990 0.106 0.000 1.140 59 C CA 1.123 60.199 59.018 0.098 0.000 1.798 59 C CB -1.254 26.653 27.740 0.278 0.000 2.053 59 C HN 0.392 nan 8.230 nan 0.000 0.438 60 L N 0.217 121.491 121.223 0.085 0.000 2.217 60 L HA -0.062 4.280 4.340 0.002 0.000 0.211 60 L C 2.183 179.025 176.870 -0.046 0.000 1.107 60 L CA 1.269 56.108 54.840 -0.000 0.000 0.783 60 L CB -0.626 41.399 42.059 -0.057 0.000 0.919 60 L HN 0.503 nan 8.230 nan 0.000 0.442 61 N N -0.484 118.188 118.700 -0.047 0.000 2.414 61 N HA 0.163 4.904 4.740 0.002 0.000 0.177 61 N C 0.701 176.206 175.510 -0.008 0.000 1.062 61 N CA -0.034 52.986 53.050 -0.050 0.000 0.890 61 N CB 0.550 38.986 38.487 -0.084 0.000 1.070 61 N HN 0.156 nan 8.380 nan 0.000 0.454 62 L N 2.099 123.321 121.223 -0.003 0.000 2.593 62 L HA -0.064 4.277 4.340 0.002 0.000 0.287 62 L C 0.425 177.366 176.870 0.118 0.000 1.243 62 L CA 0.579 55.437 54.840 0.031 0.000 0.890 62 L CB 0.266 42.337 42.059 0.020 0.000 1.134 62 L HN -0.110 nan 8.230 nan 0.000 0.502 63 R N 4.515 125.099 120.500 0.140 0.000 2.278 63 R HA 0.307 4.648 4.340 0.002 0.000 0.322 63 R C 0.169 176.672 176.300 0.337 0.000 1.058 63 R CA -0.152 56.086 56.100 0.230 0.000 0.991 63 R CB 0.545 30.946 30.300 0.169 0.000 1.140 63 R HN 0.568 nan 8.270 nan 0.000 0.518 64 L N 1.240 122.688 121.223 0.374 0.000 2.808 64 L HA 0.360 4.701 4.340 0.002 0.000 0.246 64 L C 0.094 176.914 176.870 -0.082 0.000 1.153 64 L CA -0.331 54.653 54.840 0.240 0.000 0.956 64 L CB 0.263 42.294 42.059 -0.046 0.000 1.270 64 L HN 0.399 nan 8.230 nan 0.000 0.528 65 W N 0.525 121.858 121.300 0.056 0.000 2.647 65 W HA 0.349 5.010 4.660 0.002 0.000 0.353 65 W C 0.045 176.506 176.519 -0.098 0.000 1.080 65 W CA -0.684 56.642 57.345 -0.030 0.000 1.208 65 W CB 1.385 30.867 29.460 0.036 0.000 1.396 65 W HN -0.078 nan 8.180 nan 0.000 0.573 66 N N 1.824 120.573 118.700 0.082 0.000 2.327 66 N HA 0.118 4.859 4.740 0.002 0.000 0.257 66 N C -0.471 175.072 175.510 0.054 0.000 1.281 66 N CA 0.130 53.174 53.050 -0.011 0.000 0.942 66 N CB 0.309 38.752 38.487 -0.073 0.000 1.199 66 N HN 0.231 nan 8.380 nan 0.000 0.532 67 N N 0.265 118.975 118.700 0.016 0.000 2.542 67 N HA 0.152 4.893 4.740 0.002 0.000 0.288 67 N C -0.857 174.655 175.510 0.002 0.000 1.115 67 N CA -0.166 52.892 53.050 0.014 0.000 0.924 67 N CB 0.692 39.187 38.487 0.014 0.000 1.526 67 N HN 0.377 nan 8.380 nan 0.000 0.515 68 D N 1.386 121.786 120.400 0.001 0.000 3.910 68 D HA -0.334 4.307 4.640 0.002 0.000 0.153 68 D C 1.044 177.339 176.300 -0.009 0.000 0.802 68 D CA 1.631 55.630 54.000 -0.003 0.000 1.009 68 D CB -0.560 40.238 40.800 -0.003 0.000 0.453 68 D HN 0.651 nan 8.370 nan 0.000 0.422 69 N N 1.767 120.463 118.700 -0.007 0.000 2.166 69 N HA -0.105 4.636 4.740 0.002 0.000 0.186 69 N C -0.107 175.394 175.510 -0.015 0.000 1.019 69 N CA 1.650 54.694 53.050 -0.009 0.000 0.856 69 N CB -0.057 38.429 38.487 -0.002 0.000 0.993 69 N HN 0.543 nan 8.380 nan 0.000 0.426 70 K N 0.695 121.089 120.400 -0.009 0.000 2.248 70 K HA 0.244 4.566 4.320 0.002 0.000 0.281 70 K C 0.030 176.611 176.600 -0.031 0.000 1.054 70 K CA -0.626 55.658 56.287 -0.004 0.000 0.903 70 K CB 0.968 33.480 32.500 0.020 0.000 1.077 70 K HN -0.022 nan 8.250 nan 0.000 0.474 71 T N -0.757 113.754 114.554 -0.071 0.000 2.732 71 T HA 0.059 4.410 4.350 0.002 0.000 0.287 71 T C -0.157 174.485 174.700 -0.097 0.000 0.993 71 T CA -0.753 61.200 62.100 -0.244 0.000 0.966 71 T CB -0.203 68.391 68.868 -0.456 0.000 1.047 71 T HN 0.787 nan 8.240 nan 0.000 0.527 72 W N 0.199 121.516 121.300 0.029 0.000 7.736 72 W HA -0.160 4.501 4.660 0.002 0.000 0.423 72 W C 0.517 177.065 176.519 0.048 0.000 1.715 72 W CA 0.729 58.092 57.345 0.030 0.000 1.239 72 W CB -1.677 27.789 29.460 0.009 0.000 2.950 72 W HN 0.939 nan 8.180 nan 0.000 1.655 73 D N 0.277 120.794 120.400 0.196 0.000 3.094 73 D HA 0.052 4.693 4.640 0.002 0.000 0.267 73 D C 1.134 177.517 176.300 0.137 0.000 1.542 73 D CA 0.470 54.554 54.000 0.141 0.000 1.157 73 D CB 0.274 41.123 40.800 0.082 0.000 1.098 73 D HN -0.275 nan 8.370 nan 0.000 0.340 74 K N 1.196 121.676 120.400 0.133 0.000 2.168 74 K HA 0.285 4.607 4.320 0.002 0.000 0.258 74 K C -0.154 176.554 176.600 0.181 0.000 1.010 74 K CA -0.254 56.085 56.287 0.086 0.000 0.929 74 K CB 0.807 33.302 32.500 -0.009 0.000 0.998 74 K HN 0.396 nan 8.250 nan 0.000 0.479 75 N N -1.736 117.013 118.700 0.082 0.000 2.471 75 N HA 0.148 4.889 4.740 0.002 0.000 0.288 75 N C 0.753 176.244 175.510 -0.031 0.000 1.220 75 N CA -0.828 52.309 53.050 0.145 0.000 0.893 75 N CB 0.606 39.133 38.487 0.068 0.000 1.256 75 N HN 0.101 nan 8.380 nan 0.000 0.534 76 V N 0.569 120.533 119.914 0.082 0.000 2.278 76 V HA -0.326 3.795 4.120 0.002 0.000 0.251 76 V C 1.858 177.793 176.094 -0.265 0.000 1.062 76 V CA 2.046 64.268 62.300 -0.129 0.000 1.038 76 V CB -0.735 31.197 31.823 0.182 0.000 0.646 76 V HN 0.738 nan 8.190 nan 0.000 0.447 77 K N -0.541 119.673 120.400 -0.310 0.000 2.032 77 K HA -0.220 4.101 4.320 0.002 0.000 0.209 77 K C 1.847 178.305 176.600 -0.236 0.000 1.048 77 K CA 1.842 57.898 56.287 -0.385 0.000 0.927 77 K CB -0.618 31.613 32.500 -0.448 0.000 0.712 77 K HN 0.490 nan 8.250 nan 0.000 0.441 78 D N 1.020 121.280 120.400 -0.233 0.000 2.203 78 D HA -0.161 4.480 4.640 0.002 0.000 0.199 78 D C 1.700 177.810 176.300 -0.316 0.000 0.997 78 D CA 1.178 55.049 54.000 -0.214 0.000 0.863 78 D CB -0.096 40.605 40.800 -0.165 0.000 0.928 78 D HN 0.215 nan 8.370 nan 0.000 0.458 79 L N -0.498 120.396 121.223 -0.549 0.000 2.585 79 L HA 0.140 4.481 4.340 0.002 0.000 0.226 79 L C 0.451 176.894 176.870 -0.712 0.000 1.113 79 L CA -0.118 54.211 54.840 -0.852 0.000 0.876 79 L CB -0.095 40.925 42.059 -1.731 0.000 1.072 79 L HN -0.012 nan 8.230 nan 0.000 0.468 80 N N 0.333 118.816 118.700 -0.361 0.000 2.753 80 N HA -0.199 4.542 4.740 0.002 0.000 0.252 80 N C -1.065 174.511 175.510 0.109 0.000 1.071 80 N CA 0.316 53.332 53.050 -0.058 0.000 0.690 80 N CB -0.496 37.965 38.487 -0.043 0.000 0.906 80 N HN 0.150 nan 8.380 nan 0.000 0.552 81 Y N 0.553 120.862 120.300 0.015 0.000 2.618 81 Y HA 0.509 5.060 4.550 0.002 0.000 0.326 81 Y C 1.017 176.975 175.900 0.097 0.000 1.168 81 Y CA -0.812 57.271 58.100 -0.028 0.000 1.269 81 Y CB 0.751 39.087 38.460 -0.206 0.000 1.388 81 Y HN 0.065 nan 8.280 nan 0.000 0.528 82 E N 0.214 120.533 120.200 0.198 0.000 2.264 82 E HA 0.670 5.021 4.350 0.002 0.000 0.260 82 E C -1.673 174.974 176.600 0.079 0.000 0.961 82 E CA -0.830 55.628 56.400 0.097 0.000 0.834 82 E CB 1.731 31.431 29.700 -0.000 0.000 1.230 82 E HN 0.211 nan 8.360 nan 0.000 0.412 83 L N 1.780 122.996 121.223 -0.012 0.000 2.439 83 L HA 0.316 4.657 4.340 0.002 0.000 0.270 83 L C -1.362 175.407 176.870 -0.168 0.000 0.972 83 L CA -0.403 54.379 54.840 -0.095 0.000 0.836 83 L CB 1.411 43.355 42.059 -0.191 0.000 1.255 83 L HN 0.350 nan 8.230 nan 0.000 0.404 84 L N 5.285 126.415 121.223 -0.155 0.000 2.255 84 L HA 0.555 4.897 4.340 0.002 0.000 0.289 84 L C -0.767 175.969 176.870 -0.223 0.000 1.046 84 L CA 0.059 54.797 54.840 -0.169 0.000 0.816 84 L CB 0.267 42.240 42.059 -0.143 0.000 1.197 84 L HN 0.328 nan 8.230 nan 0.000 0.427 85 I N 6.889 127.333 120.570 -0.209 0.000 2.307 85 I HA 0.331 4.502 4.170 0.002 0.000 0.289 85 I C -0.228 175.878 176.117 -0.018 0.000 1.021 85 I CA -0.481 60.707 61.300 -0.186 0.000 1.224 85 I CB 1.173 39.002 38.000 -0.285 0.000 1.376 85 I HN 0.210 nan 8.210 nan 0.000 0.470 86 V N 4.792 124.683 119.914 -0.038 0.000 2.459 86 V HA 0.273 4.395 4.120 0.002 0.000 0.295 86 V C 0.637 176.831 176.094 0.166 0.000 1.029 86 V CA -0.733 61.595 62.300 0.046 0.000 0.874 86 V CB 2.022 33.744 31.823 -0.169 0.000 0.985 86 V HN 0.829 nan 8.190 nan 0.000 0.438 87 S N 3.779 119.553 115.700 0.123 0.000 2.506 87 S HA 0.146 4.617 4.470 0.002 0.000 0.291 87 S C -0.210 174.336 174.600 -0.090 0.000 1.230 87 S CA -0.040 58.081 58.200 -0.131 0.000 1.107 87 S CB -0.078 62.554 63.200 -0.947 0.000 0.942 87 S HN 0.691 nan 8.310 nan 0.000 0.502 88 Q N 5.335 125.170 119.800 0.057 0.000 2.490 88 Q HA 0.331 4.673 4.340 0.002 0.000 0.255 88 Q C -0.030 176.017 176.000 0.080 0.000 0.997 88 Q CA -0.721 55.101 55.803 0.032 0.000 0.709 88 Q CB 0.216 29.062 28.738 0.181 0.000 1.255 88 Q HN 0.738 nan 8.270 nan 0.000 0.486 89 F N 0.831 120.811 119.950 0.051 0.000 2.367 89 F HA 0.118 4.645 4.527 0.001 0.000 0.298 89 F C 1.598 177.575 175.800 0.295 0.000 1.094 89 F CA 0.993 59.093 58.000 0.166 0.000 1.409 89 F CB -0.800 38.235 39.000 0.059 0.000 1.064 89 F HN 0.427 nan 8.300 nan 0.000 0.528 90 T N -0.777 113.661 114.554 -0.194 0.000 3.025 90 T HA -0.113 4.238 4.350 0.002 0.000 0.270 90 T C 1.719 176.545 174.700 0.209 0.000 1.126 90 T CA 1.127 63.332 62.100 0.174 0.000 1.105 90 T CB -1.127 67.700 68.868 -0.067 0.000 0.884 90 T HN 0.513 nan 8.240 nan 0.000 0.522 91 L N -0.888 120.400 121.223 0.108 0.000 2.450 91 L HA 0.049 4.390 4.340 0.002 0.000 0.225 91 L C 0.850 177.612 176.870 -0.179 0.000 1.145 91 L CA 1.024 55.832 54.840 -0.053 0.000 0.801 91 L CB -0.421 41.564 42.059 -0.123 0.000 0.924 91 L HN 0.310 nan 8.230 nan 0.000 0.447 92 F N -0.956 119.131 119.950 0.228 0.000 2.850 92 F HA 0.316 4.844 4.527 0.002 0.000 0.329 92 F C 1.220 177.096 175.800 0.127 0.000 1.182 92 F CA -0.703 57.418 58.000 0.201 0.000 1.270 92 F CB 0.322 39.490 39.000 0.279 0.000 0.979 92 F HN -0.186 nan 8.300 nan 0.000 0.506 93 G N 1.333 110.222 108.800 0.148 0.000 2.365 93 G HA2 0.001 3.962 3.960 0.002 0.000 0.293 93 G HA3 0.001 3.962 3.960 0.002 0.000 0.293 93 G C -0.168 174.611 174.900 -0.201 0.000 1.128 93 G CA -0.421 44.502 45.100 -0.294 0.000 0.971 93 G HN 0.222 nan 8.290 nan 0.000 0.422 94 N N 2.478 121.042 118.700 -0.226 0.000 2.448 94 N HA 0.005 4.746 4.740 0.002 0.000 0.250 94 N C 1.405 176.823 175.510 -0.154 0.000 1.136 94 N CA 0.117 53.089 53.050 -0.130 0.000 0.953 94 N CB 0.886 39.327 38.487 -0.077 0.000 1.251 94 N HN 0.436 nan 8.380 nan 0.000 0.502 95 T N 0.287 114.769 114.554 -0.120 0.000 3.057 95 T HA 0.038 4.389 4.350 0.002 0.000 0.254 95 T C 2.104 176.764 174.700 -0.067 0.000 1.094 95 T CA 0.957 62.998 62.100 -0.099 0.000 1.088 95 T CB 0.010 68.826 68.868 -0.086 0.000 0.934 95 T HN 0.486 nan 8.240 nan 0.000 0.497 96 K N 1.960 122.326 120.400 -0.057 0.000 2.017 96 K HA -0.162 4.160 4.320 0.002 0.000 0.229 96 K C 1.424 178.003 176.600 -0.036 0.000 1.004 96 K CA 2.566 58.830 56.287 -0.039 0.000 0.991 96 K CB -2.069 30.414 32.500 -0.028 0.000 0.773 96 K HN 1.087 nan 8.250 nan 0.000 0.453 97 K N 0.466 120.844 120.400 -0.037 0.000 2.234 97 K HA 0.555 4.876 4.320 0.002 0.000 0.277 97 K C 1.015 177.593 176.600 -0.036 0.000 1.038 97 K CA 0.409 56.679 56.287 -0.029 0.000 0.888 97 K CB -0.146 32.342 32.500 -0.020 0.000 1.091 97 K HN 2.178 nan 8.250 nan 0.000 0.467 98 G N 1.282 110.065 108.800 -0.028 0.000 2.785 98 G HA2 -0.230 3.732 3.960 0.002 0.000 0.685 98 G HA3 -0.230 3.732 3.960 0.002 0.000 0.685 98 G C 0.100 174.980 174.900 -0.033 0.000 1.480 98 G CA -0.137 44.947 45.100 -0.026 0.000 0.915 98 G HN 0.888 nan 8.290 nan 0.000 0.576 99 N N 1.126 119.811 118.700 -0.025 0.000 2.484 99 N HA 0.456 5.197 4.740 0.002 0.000 0.245 99 N C 0.602 176.099 175.510 -0.022 0.000 1.184 99 N CA 0.649 53.684 53.050 -0.024 0.000 0.884 99 N CB -0.043 38.434 38.487 -0.016 0.000 1.182 99 N HN 0.890 nan 8.380 nan 0.000 0.493 100 K N 1.656 122.035 120.400 -0.035 0.000 2.397 100 K HA 0.399 4.720 4.320 0.002 0.000 0.253 100 K C -2.797 173.744 176.600 -0.099 0.000 0.932 100 K CA -1.813 54.454 56.287 -0.034 0.000 0.795 100 K CB 0.846 33.340 32.500 -0.009 0.000 1.159 100 K HN -0.076 nan 8.250 nan 0.000 0.424 101 P HA 0.326 nan 4.420 nan 0.000 0.272 101 P C -1.052 175.884 177.300 -0.606 0.000 1.230 101 P CA 0.224 63.099 63.100 -0.375 0.000 0.788 101 P CB 0.852 32.363 31.700 -0.316 0.000 0.949 102 D N 0.436 120.281 120.400 -0.926 0.000 2.365 102 D HA 0.247 4.888 4.640 0.002 0.000 0.235 102 D C -1.387 174.490 176.300 -0.705 0.000 1.368 102 D CA -0.446 53.119 54.000 -0.724 0.000 1.001 102 D CB -0.276 40.261 40.800 -0.440 0.000 1.364 102 D HN 0.071 nan 8.370 nan 0.000 0.577 103 F N 2.890 122.750 119.950 -0.150 0.000 2.899 103 F HA 0.311 4.840 4.527 0.003 0.000 0.308 103 F C 1.226 177.130 175.800 0.173 0.000 1.221 103 F CA -0.513 57.548 58.000 0.102 0.000 1.265 103 F CB 0.232 39.386 39.000 0.257 0.000 1.253 103 F HN 0.390 nan 8.300 nan 0.000 0.534 104 H N -0.378 118.792 119.070 0.167 0.000 2.388 104 H HA 0.147 4.704 4.556 0.002 0.000 0.304 104 H C 2.213 177.562 175.328 0.035 0.000 1.049 104 H CA 0.769 56.869 56.048 0.087 0.000 1.371 104 H CB -0.343 29.454 29.762 0.058 0.000 1.436 104 H HN 0.357 nan 8.280 nan 0.000 0.544 105 L N 0.798 122.132 121.223 0.185 0.000 2.187 105 L HA -0.051 4.290 4.340 0.002 0.000 0.213 105 L C 1.264 178.021 176.870 -0.188 0.000 1.100 105 L CA 0.516 55.411 54.840 0.092 0.000 0.765 105 L CB -0.412 41.806 42.059 0.264 0.000 0.904 105 L HN 0.103 nan 8.230 nan 0.000 0.437 106 A N 0.439 123.148 122.820 -0.186 0.000 2.462 106 A HA 0.110 4.431 4.320 0.002 0.000 0.243 106 A C 0.575 178.066 177.584 -0.156 0.000 1.076 106 A CA -0.110 51.753 52.037 -0.290 0.000 0.773 106 A CB 0.125 19.213 19.000 0.147 0.000 1.010 106 A HN 0.149 nan 8.150 nan 0.000 0.493 107 K N 0.340 120.645 120.400 -0.158 0.000 2.229 107 K HA 0.027 4.348 4.320 0.002 0.000 0.250 107 K C 0.358 176.943 176.600 -0.026 0.000 1.016 107 K CA 0.032 56.261 56.287 -0.097 0.000 0.866 107 K CB 0.287 32.760 32.500 -0.045 0.000 1.028 107 K HN 0.825 nan 8.250 nan 0.000 0.514 108 E N 2.087 122.271 120.200 -0.027 0.000 2.204 108 E HA 0.135 4.487 4.350 0.002 0.000 0.276 108 E C -2.017 174.598 176.600 0.024 0.000 0.974 108 E CA -2.165 54.224 56.400 -0.019 0.000 0.815 108 E CB 1.320 30.995 29.700 -0.042 0.000 1.119 108 E HN 0.311 nan 8.360 nan 0.000 0.393 109 P HA -0.188 nan 4.420 nan 0.000 0.218 109 P C 0.460 177.755 177.300 -0.008 0.000 1.146 109 P CA 1.239 64.406 63.100 0.111 0.000 0.820 109 P CB 0.436 32.186 31.700 0.084 0.000 0.778 110 N N 0.310 118.992 118.700 -0.030 0.000 2.148 110 N HA -0.106 4.635 4.740 0.002 0.000 0.186 110 N C 1.676 177.154 175.510 -0.052 0.000 1.031 110 N CA 1.297 54.309 53.050 -0.063 0.000 0.848 110 N CB -0.774 37.687 38.487 -0.044 0.000 1.005 110 N HN 0.273 nan 8.380 nan 0.000 0.427 111 E N 0.913 121.101 120.200 -0.020 0.000 2.152 111 E HA 0.119 4.470 4.350 0.002 0.000 0.192 111 E C 1.868 178.524 176.600 0.093 0.000 0.983 111 E CA 0.836 57.242 56.400 0.011 0.000 0.818 111 E CB -0.296 29.379 29.700 -0.042 0.000 0.758 111 E HN 0.313 nan 8.360 nan 0.000 0.467 112 A N 1.603 124.488 122.820 0.107 0.000 1.859 112 A HA -0.232 4.089 4.320 0.002 0.000 0.217 112 A C 2.235 179.928 177.584 0.181 0.000 1.198 112 A CA 1.808 54.017 52.037 0.287 0.000 0.629 112 A CB -0.919 18.324 19.000 0.405 0.000 0.830 112 A HN 0.316 nan 8.150 nan 0.000 0.446 113 L N 0.221 121.198 121.223 -0.410 0.000 2.012 113 L HA -0.168 4.173 4.340 0.002 0.000 0.210 113 L C 2.278 179.049 176.870 -0.164 0.000 1.073 113 L CA 2.551 56.871 54.840 -0.868 0.000 0.748 113 L CB -0.565 40.966 42.059 -0.880 0.000 0.891 113 L HN 0.580 nan 8.230 nan 0.000 0.431 114 I N -3.074 117.490 120.570 -0.010 0.000 2.546 114 I HA -0.118 4.054 4.170 0.002 0.000 0.255 114 I C 2.072 178.353 176.117 0.273 0.000 1.163 114 I CA 1.348 62.710 61.300 0.104 0.000 1.457 114 I CB -0.603 37.441 38.000 0.073 0.000 1.092 114 I HN 0.186 nan 8.210 nan 0.000 0.434 115 F N 0.400 120.443 119.950 0.155 0.000 2.179 115 F HA -0.037 4.491 4.527 0.002 0.000 0.292 115 F C 2.337 178.340 175.800 0.337 0.000 1.089 115 F CA 1.144 59.292 58.000 0.247 0.000 1.295 115 F CB -0.909 38.240 39.000 0.248 0.000 1.041 115 F HN 0.146 nan 8.300 nan 0.000 0.487 116 Y N 1.667 122.166 120.300 0.331 0.000 2.029 116 Y HA -0.424 4.126 4.550 0.001 0.000 0.269 116 Y C 2.142 178.153 175.900 0.185 0.000 1.201 116 Y CA 2.624 60.896 58.100 0.287 0.000 1.115 116 Y CB -0.998 37.738 38.460 0.460 0.000 0.945 116 Y HN 0.129 nan 8.280 nan 0.000 0.497 117 N N -0.236 118.621 118.700 0.263 0.000 2.188 117 N HA -0.110 4.631 4.740 0.002 0.000 0.184 117 N C 1.684 177.250 175.510 0.093 0.000 1.018 117 N CA 1.513 54.642 53.050 0.131 0.000 0.858 117 N CB -0.283 38.289 38.487 0.141 0.000 0.989 117 N HN 0.366 nan 8.380 nan 0.000 0.426 118 K N 0.641 121.111 120.400 0.117 0.000 2.009 118 K HA -0.084 4.237 4.320 0.002 0.000 0.210 118 K C 1.898 178.645 176.600 0.245 0.000 1.049 118 K CA 1.162 57.521 56.287 0.120 0.000 0.929 118 K CB -0.353 32.204 32.500 0.095 0.000 0.714 118 K HN 0.159 nan 8.250 nan 0.000 0.440 119 I N 1.575 122.226 120.570 0.136 0.000 2.069 119 I HA -0.345 3.826 4.170 0.002 0.000 0.237 119 I C 2.238 178.410 176.117 0.092 0.000 1.053 119 I CA 1.305 62.598 61.300 -0.012 0.000 1.311 119 I CB -0.593 37.328 38.000 -0.132 0.000 1.030 119 I HN 0.144 nan 8.210 nan 0.000 0.398 120 I N 0.635 121.240 120.570 0.059 0.000 2.315 120 I HA -0.284 3.887 4.170 0.002 0.000 0.251 120 I C 2.029 178.220 176.117 0.124 0.000 1.125 120 I CA 1.638 62.983 61.300 0.075 0.000 1.392 120 I CB -1.462 36.465 38.000 -0.121 0.000 1.065 120 I HN 0.327 nan 8.210 nan 0.000 0.424 121 D N 1.065 121.529 120.400 0.107 0.000 2.077 121 D HA -0.199 4.442 4.640 0.002 0.000 0.196 121 D C 2.097 178.481 176.300 0.139 0.000 0.986 121 D CA 1.308 55.370 54.000 0.104 0.000 0.829 121 D CB -0.294 40.552 40.800 0.077 0.000 0.983 121 D HN 0.238 nan 8.370 nan 0.000 0.453 122 E N -0.023 120.286 120.200 0.181 0.000 2.130 122 E HA -0.179 4.172 4.350 0.002 0.000 0.196 122 E C 1.874 178.527 176.600 0.089 0.000 0.998 122 E CA 0.732 57.230 56.400 0.163 0.000 0.806 122 E CB -0.448 29.399 29.700 0.246 0.000 0.738 122 E HN 0.137 nan 8.360 nan 0.000 0.459 123 F N 1.245 121.215 119.950 0.033 0.000 2.000 123 F HA -0.190 4.338 4.527 0.002 0.000 0.296 123 F C 2.106 177.943 175.800 0.062 0.000 1.159 123 F CA 2.035 60.048 58.000 0.022 0.000 1.183 123 F CB -0.561 38.430 39.000 -0.015 0.000 0.959 123 F HN 0.034 nan 8.300 nan 0.000 0.490 124 K N 0.043 120.603 120.400 0.266 0.000 2.281 124 K HA -0.196 4.125 4.320 0.002 0.000 0.203 124 K C 1.889 178.566 176.600 0.130 0.000 1.046 124 K CA 1.285 57.660 56.287 0.147 0.000 0.938 124 K CB -0.252 32.288 32.500 0.066 0.000 0.737 124 K HN 0.332 nan 8.250 nan 0.000 0.458 125 K N 1.323 121.801 120.400 0.129 0.000 1.973 125 K HA -0.167 4.154 4.320 0.002 0.000 0.212 125 K C 2.003 178.671 176.600 0.115 0.000 1.047 125 K CA 1.313 57.660 56.287 0.102 0.000 0.937 125 K CB -0.105 32.450 32.500 0.092 0.000 0.721 125 K HN 0.153 nan 8.250 nan 0.000 0.440 126 Q N -0.961 118.912 119.800 0.122 0.000 2.515 126 Q HA -0.106 4.236 4.340 0.002 0.000 0.214 126 Q C 0.207 176.327 176.000 0.199 0.000 0.971 126 Q CA 0.628 56.496 55.803 0.107 0.000 0.952 126 Q CB 0.285 29.044 28.738 0.034 0.000 0.999 126 Q HN 0.309 nan 8.270 nan 0.000 0.524 127 Y N -1.213 119.130 120.300 0.071 0.000 2.531 127 Y HA 0.263 4.815 4.550 0.003 0.000 0.096 127 Y C -1.033 174.889 175.900 0.036 0.000 0.947 127 Y CA -0.249 57.886 58.100 0.059 0.000 1.822 127 Y CB 0.583 39.096 38.460 0.089 0.000 1.139 127 Y HN 0.030 nan 8.280 nan 0.000 0.205 128 N N 1.014 119.676 118.700 -0.063 0.000 2.521 128 N HA 0.111 4.852 4.740 0.002 0.000 0.269 128 N C -0.492 174.911 175.510 -0.178 0.000 1.079 128 N CA 0.424 53.352 53.050 -0.202 0.000 0.980 128 N CB 1.324 39.564 38.487 -0.412 0.000 1.667 128 N HN 0.434 nan 8.380 nan 0.000 0.498 129 D N 1.970 122.314 120.400 -0.093 0.000 2.172 129 D HA -0.196 4.446 4.640 0.002 0.000 0.196 129 D C 0.573 176.814 176.300 -0.098 0.000 0.999 129 D CA 1.888 55.848 54.000 -0.067 0.000 0.856 129 D CB 0.264 41.039 40.800 -0.040 0.000 0.934 129 D HN 0.671 nan 8.370 nan 0.000 0.453 130 D N -1.753 118.566 120.400 -0.134 0.000 2.366 130 D HA 0.042 4.683 4.640 0.002 0.000 0.205 130 D C 1.124 177.324 176.300 -0.166 0.000 1.022 130 D CA 0.215 54.140 54.000 -0.125 0.000 0.868 130 D CB 0.291 41.032 40.800 -0.098 0.000 0.953 130 D HN -0.049 nan 8.370 nan 0.000 0.514 131 K N 0.269 120.501 120.400 -0.281 0.000 2.525 131 K HA 0.093 4.414 4.320 0.002 0.000 0.192 131 K C -0.022 176.454 176.600 -0.208 0.000 1.029 131 K CA 0.233 56.332 56.287 -0.313 0.000 1.029 131 K CB 0.596 32.666 32.500 -0.717 0.000 0.814 131 K HN 0.254 nan 8.250 nan 0.000 0.503 132 I N 1.258 121.722 120.570 -0.177 0.000 2.389 132 I HA 0.305 4.476 4.170 0.002 0.000 0.288 132 I C -0.190 175.851 176.117 -0.126 0.000 0.999 132 I CA -1.032 60.172 61.300 -0.160 0.000 1.129 132 I CB 1.358 39.266 38.000 -0.153 0.000 1.288 132 I HN -0.257 nan 8.210 nan 0.000 0.444 133 K N 5.931 126.254 120.400 -0.129 0.000 2.340 133 K HA 0.818 5.140 4.320 0.002 0.000 0.244 133 K C -0.448 176.101 176.600 -0.085 0.000 0.973 133 K CA -0.526 55.708 56.287 -0.088 0.000 0.828 133 K CB 3.021 35.480 32.500 -0.068 0.000 1.226 133 K HN 0.683 nan 8.250 nan 0.000 0.437 134 I N -3.150 117.405 120.570 -0.024 0.000 3.466 134 I HA 0.885 5.056 4.170 0.002 0.000 0.311 134 I C -0.267 175.895 176.117 0.076 0.000 1.155 134 I CA -1.034 60.293 61.300 0.045 0.000 0.959 134 I CB 2.193 40.258 38.000 0.110 0.000 1.332 134 I HN 0.526 nan 8.210 nan 0.000 0.483 135 G N -0.057 108.833 108.800 0.150 0.000 2.714 135 G HA2 0.619 4.580 3.960 0.002 0.000 0.292 135 G HA3 0.619 4.580 3.960 0.002 0.000 0.292 135 G C -1.114 173.863 174.900 0.128 0.000 1.308 135 G CA -0.547 44.608 45.100 0.092 0.000 0.964 135 G HN 0.883 nan 8.290 nan 0.000 0.484 136 K N 0.173 120.621 120.400 0.079 0.000 2.294 136 K HA 0.410 4.732 4.320 0.002 0.000 0.288 136 K C 0.089 176.736 176.600 0.077 0.000 1.072 136 K CA -0.669 55.677 56.287 0.099 0.000 0.960 136 K CB -0.580 31.968 32.500 0.080 0.000 1.043 136 K HN 0.619 nan 8.250 nan 0.000 0.455 137 F N 1.954 121.842 119.950 -0.103 0.000 2.568 137 F HA 0.176 4.704 4.527 0.002 0.000 0.394 137 F C 1.641 177.387 175.800 -0.090 0.000 1.032 137 F CA 1.855 59.712 58.000 -0.240 0.000 1.242 137 F CB 0.385 39.190 39.000 -0.325 0.000 0.966 137 F HN 0.986 nan 8.300 nan 0.000 0.560 138 G N 3.792 112.499 108.800 -0.156 0.000 2.180 138 G HA2 -0.364 3.597 3.960 0.002 0.000 0.263 138 G HA3 -0.364 3.597 3.960 0.002 0.000 0.263 138 G C 0.040 175.004 174.900 0.107 0.000 0.989 138 G CA 0.284 45.434 45.100 0.085 0.000 0.692 138 G HN 0.763 nan 8.290 nan 0.000 0.526 139 N N -0.543 118.197 118.700 0.067 0.000 2.456 139 N HA 0.350 5.091 4.740 0.002 0.000 0.288 139 N C -0.198 175.355 175.510 0.072 0.000 1.059 139 N CA -0.590 52.511 53.050 0.086 0.000 0.946 139 N CB 0.950 39.482 38.487 0.074 0.000 1.150 139 N HN 0.213 nan 8.380 nan 0.000 0.479 140 Y N 3.170 123.486 120.300 0.027 0.000 2.721 140 Y HA -0.026 4.525 4.550 0.001 0.000 0.329 140 Y C -0.206 175.703 175.900 0.015 0.000 1.211 140 Y CA 0.761 58.871 58.100 0.016 0.000 1.512 140 Y CB 0.268 38.738 38.460 0.017 0.000 1.249 140 Y HN 0.437 nan 8.280 nan 0.000 0.549 141 M N 4.671 123.834 119.600 -0.729 0.000 2.775 141 M HA 0.363 4.844 4.480 0.002 0.000 0.296 141 M C -1.182 174.698 176.300 -0.699 0.000 1.248 141 M CA -1.007 53.997 55.300 -0.493 0.000 0.800 141 M CB 2.404 34.864 32.600 -0.233 0.000 1.765 141 M HN 0.729 nan 8.290 nan 0.000 0.472 142 N N 0.360 118.887 118.700 -0.288 0.000 2.425 142 N HA 0.624 5.365 4.740 0.002 0.000 0.289 142 N C -2.106 173.361 175.510 -0.072 0.000 1.074 142 N CA -0.596 52.357 53.050 -0.161 0.000 0.905 142 N CB 1.661 40.129 38.487 -0.032 0.000 1.586 142 N HN 0.645 nan 8.380 nan 0.000 0.490 143 I N 1.316 121.863 120.570 -0.039 0.000 2.521 143 I HA 0.290 4.461 4.170 0.002 0.000 0.277 143 I C -0.888 175.239 176.117 0.016 0.000 1.054 143 I CA -0.920 60.377 61.300 -0.006 0.000 1.117 143 I CB 1.245 39.252 38.000 0.013 0.000 1.217 143 I HN 0.410 nan 8.210 nan 0.000 0.469 144 D N 5.469 125.874 120.400 0.009 0.000 2.487 144 D HA 0.217 4.858 4.640 0.002 0.000 0.243 144 D C -0.211 176.099 176.300 0.016 0.000 1.154 144 D CA 0.611 54.618 54.000 0.013 0.000 0.876 144 D CB 1.325 42.129 40.800 0.007 0.000 1.161 144 D HN 0.122 nan 8.370 nan 0.000 0.478 145 V N 2.284 122.213 119.914 0.024 0.000 2.789 145 V HA 0.395 4.517 4.120 0.002 0.000 0.311 145 V C 0.009 176.115 176.094 0.020 0.000 1.073 145 V CA -0.868 61.450 62.300 0.030 0.000 0.921 145 V CB 2.464 34.327 31.823 0.066 0.000 1.009 145 V HN 0.495 nan 8.190 nan 0.000 0.426 146 T N 3.051 117.613 114.554 0.013 0.000 2.853 146 T HA 0.347 4.698 4.350 0.002 0.000 0.317 146 T C -0.072 174.635 174.700 0.011 0.000 1.059 146 T CA -0.520 61.585 62.100 0.008 0.000 0.954 146 T CB -0.219 68.649 68.868 0.001 0.000 0.994 146 T HN 0.573 nan 8.240 nan 0.000 0.479 147 N N 3.184 121.891 118.700 0.012 0.000 2.470 147 N HA 0.085 4.826 4.740 0.002 0.000 0.268 147 N C -0.603 174.903 175.510 -0.007 0.000 1.136 147 N CA -0.181 52.874 53.050 0.008 0.000 0.961 147 N CB 1.194 39.687 38.487 0.011 0.000 1.067 147 N HN 0.599 nan 8.380 nan 0.000 0.468 148 D N 1.798 122.184 120.400 -0.022 0.000 2.493 148 D HA 0.410 5.051 4.640 0.002 0.000 0.235 148 D C 0.709 176.969 176.300 -0.066 0.000 1.117 148 D CA -0.399 53.581 54.000 -0.033 0.000 0.930 148 D CB -0.100 40.691 40.800 -0.016 0.000 1.010 148 D HN 0.744 nan 8.370 nan 0.000 0.514 149 G N 3.523 112.295 108.800 -0.047 0.000 4.278 149 G HA2 -0.057 3.904 3.960 0.002 0.000 0.160 149 G HA3 -0.057 3.904 3.960 0.002 0.000 0.160 149 G C -1.823 173.060 174.900 -0.028 0.000 2.002 149 G CA -0.336 44.731 45.100 -0.055 0.000 1.013 149 G HN 0.535 nan 8.290 nan 0.000 0.315 150 P HA 0.721 nan 4.420 nan 0.000 0.279 150 P C -1.056 176.242 177.300 -0.003 0.000 1.282 150 P CA -0.539 62.553 63.100 -0.014 0.000 0.788 150 P CB 1.653 33.352 31.700 -0.002 0.000 1.139 151 V N -0.150 119.764 119.914 -0.000 0.000 2.555 151 V HA 0.243 4.365 4.120 0.002 0.000 0.283 151 V C -0.748 175.368 176.094 0.037 0.000 1.020 151 V CA -0.484 61.842 62.300 0.043 0.000 0.883 151 V CB 1.512 33.347 31.823 0.021 0.000 1.030 151 V HN 0.594 nan 8.190 nan 0.000 0.448 152 T N 6.130 120.714 114.554 0.049 0.000 2.756 152 T HA 0.582 4.933 4.350 0.002 0.000 0.290 152 T C -0.192 174.543 174.700 0.059 0.000 0.985 152 T CA -0.328 61.804 62.100 0.054 0.000 0.955 152 T CB 1.076 69.969 68.868 0.042 0.000 0.930 152 T HN 0.240 nan 8.240 nan 0.000 0.451 153 I N 3.268 123.874 120.570 0.061 0.000 2.428 153 I HA 0.399 4.570 4.170 0.002 0.000 0.296 153 I C -0.418 175.764 176.117 0.108 0.000 0.985 153 I CA -1.194 60.137 61.300 0.051 0.000 1.260 153 I CB 1.301 39.301 38.000 0.001 0.000 1.389 153 I HN 0.640 nan 8.210 nan 0.000 0.484 154 Y N 6.335 126.622 120.300 -0.022 0.000 2.409 154 Y HA 0.664 5.215 4.550 0.002 0.000 0.343 154 Y C -0.801 175.095 175.900 -0.007 0.000 0.973 154 Y CA -0.656 57.435 58.100 -0.016 0.000 1.064 154 Y CB 1.515 39.955 38.460 -0.033 0.000 1.207 154 Y HN 0.385 nan 8.280 nan 0.000 0.452 155 I N 5.624 125.710 120.570 -0.806 0.000 2.607 155 I HA 0.258 4.429 4.170 0.002 0.000 0.290 155 I C -1.657 174.048 176.117 -0.687 0.000 1.129 155 I CA -0.749 60.278 61.300 -0.455 0.000 1.042 155 I CB 2.093 39.994 38.000 -0.165 0.000 1.242 155 I HN 0.539 nan 8.210 nan 0.000 0.421 156 D N 3.760 123.972 120.400 -0.314 0.000 2.593 156 D HA 0.208 4.849 4.640 0.002 0.000 0.251 156 D C 0.850 177.089 176.300 -0.101 0.000 1.140 156 D CA -0.336 53.553 54.000 -0.185 0.000 0.855 156 D CB 2.138 42.956 40.800 0.029 0.000 1.267 156 D HN 0.657 nan 8.370 nan 0.000 0.532 157 T N 0.889 115.359 114.554 -0.141 0.000 3.051 157 T HA -0.126 4.225 4.350 0.002 0.000 0.269 157 T C 1.133 175.814 174.700 -0.031 0.000 1.127 157 T CA 0.800 62.798 62.100 -0.169 0.000 1.107 157 T CB -0.245 68.536 68.868 -0.145 0.000 0.898 157 T HN 0.384 nan 8.240 nan 0.000 0.517 158 H N 1.548 120.587 119.070 -0.052 0.000 2.612 158 H HA 0.361 4.918 4.556 0.002 0.000 0.285 158 H C -0.089 175.215 175.328 -0.039 0.000 1.066 158 H CA -0.631 55.393 56.048 -0.041 0.000 1.180 158 H CB -0.378 29.365 29.762 -0.031 0.000 1.312 158 H HN 0.511 nan 8.280 nan 0.000 0.606 159 D N 0.000 120.427 120.400 0.045 0.000 6.856 159 D HA 0.000 4.641 4.640 0.002 0.000 0.175 159 D CA 0.000 54.009 54.000 0.015 0.000 0.868 159 D CB 0.000 40.815 40.800 0.025 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683