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 3ko5_1_C 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 VTIYIDTHDI NLN 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 0.000 176.384 176.300 0.141 0.000 1.140 1 M CA 0.000 55.477 55.300 0.295 0.000 0.988 1 M CB 0.000 32.766 32.600 0.277 0.000 1.302 2 R N 1.293 121.853 120.500 0.101 0.000 2.562 2 R HA 0.947 5.288 4.340 0.001 0.000 0.298 2 R C -1.283 174.979 176.300 -0.062 0.000 0.961 2 R CA -0.984 55.025 56.100 -0.152 0.000 0.881 2 R CB 2.563 32.647 30.300 -0.360 0.000 1.159 2 R HN 0.945 nan 8.270 nan 0.000 0.450 3 V N 3.759 123.580 119.914 -0.155 0.000 2.638 3 V HA 0.404 4.525 4.120 0.001 0.000 0.306 3 V C -1.085 175.019 176.094 0.016 0.000 1.052 3 V CA -0.710 61.588 62.300 -0.004 0.000 0.885 3 V CB 2.322 34.175 31.823 0.052 0.000 0.999 3 V HN 0.472 nan 8.190 nan 0.000 0.424 4 V N 8.077 128.097 119.914 0.177 0.000 2.347 4 V HA 0.509 4.629 4.120 0.001 0.000 0.280 4 V C -0.052 176.189 176.094 0.246 0.000 1.021 4 V CA -0.303 62.142 62.300 0.240 0.000 0.847 4 V CB 1.360 33.332 31.823 0.249 0.000 0.990 4 V HN 0.678 nan 8.190 nan 0.000 0.444 5 I N 5.355 126.020 120.570 0.158 0.000 2.339 5 I HA 0.462 4.632 4.170 0.001 0.000 0.290 5 I C -0.064 176.115 176.117 0.104 0.000 0.994 5 I CA -0.282 61.084 61.300 0.110 0.000 1.191 5 I CB 1.338 39.377 38.000 0.065 0.000 1.343 5 I HN 0.553 nan 8.210 nan 0.000 0.458 6 Q N 5.675 125.535 119.800 0.100 0.000 2.330 6 Q HA 0.446 4.786 4.340 0.001 0.000 0.269 6 Q C -0.600 175.410 176.000 0.016 0.000 1.022 6 Q CA -0.909 54.940 55.803 0.078 0.000 0.796 6 Q CB 2.975 31.804 28.738 0.152 0.000 1.271 6 Q HN 0.477 nan 8.270 nan 0.000 0.450 7 R N 1.974 122.443 120.500 -0.052 0.000 2.401 7 R HA 0.291 4.631 4.340 0.001 0.000 0.299 7 R C -0.478 175.816 176.300 -0.010 0.000 1.064 7 R CA -0.128 55.898 56.100 -0.124 0.000 1.000 7 R CB 0.417 30.506 30.300 -0.352 0.000 0.973 7 R HN 0.505 nan 8.270 nan 0.000 0.438 8 V N 1.430 121.384 119.914 0.067 0.000 2.864 8 V HA 0.405 4.525 4.120 0.001 0.000 0.314 8 V C 0.350 176.478 176.094 0.056 0.000 1.073 8 V CA -0.806 61.526 62.300 0.053 0.000 0.956 8 V CB 2.261 34.103 31.823 0.031 0.000 1.023 8 V HN 0.816 nan 8.190 nan 0.000 0.435 9 K N 2.038 122.450 120.400 0.020 0.000 2.314 9 K HA 0.452 4.772 4.320 0.001 0.000 0.198 9 K C 0.698 177.268 176.600 -0.049 0.000 1.045 9 K CA 0.977 57.253 56.287 -0.018 0.000 0.988 9 K CB 0.618 33.117 32.500 -0.002 0.000 0.783 9 K HN 1.111 nan 8.250 nan 0.000 0.484 10 G N -0.233 108.550 108.800 -0.027 0.000 2.466 10 G HA2 0.554 4.514 3.960 0.001 0.000 0.291 10 G HA3 0.554 4.514 3.960 0.001 0.000 0.291 10 G C -2.009 172.882 174.900 -0.015 0.000 1.460 10 G CA -0.347 44.734 45.100 -0.032 0.000 0.791 10 G HN 0.102 nan 8.290 nan 0.000 0.505 11 A N -0.272 122.537 122.820 -0.019 0.000 2.566 11 A HA 0.789 5.109 4.320 0.001 0.000 0.297 11 A C -1.359 176.217 177.584 -0.014 0.000 1.059 11 A CA -0.495 51.534 52.037 -0.013 0.000 0.691 11 A CB 1.186 20.172 19.000 -0.024 0.000 1.282 11 A HN 0.986 nan 8.150 nan 0.000 0.401 12 I N 2.278 122.845 120.570 -0.006 0.000 2.418 12 I HA 0.399 4.569 4.170 0.001 0.000 0.287 12 I C -0.737 175.378 176.117 -0.003 0.000 1.008 12 I CA -0.450 60.848 61.300 -0.004 0.000 1.104 12 I CB 1.790 39.791 38.000 0.002 0.000 1.264 12 I HN 0.650 nan 8.210 nan 0.000 0.438 13 L N 6.320 127.539 121.223 -0.007 0.000 2.272 13 L HA 0.581 4.921 4.340 0.001 0.000 0.289 13 L C -0.505 176.366 176.870 0.001 0.000 1.032 13 L CA 0.233 55.067 54.840 -0.010 0.000 0.810 13 L CB 1.142 43.189 42.059 -0.020 0.000 1.205 13 L HN 0.586 nan 8.230 nan 0.000 0.422 14 S N 3.341 119.045 115.700 0.006 0.000 2.600 14 S HA 0.749 5.219 4.470 0.001 0.000 0.300 14 S C -0.673 173.949 174.600 0.036 0.000 1.087 14 S CA -0.609 57.606 58.200 0.025 0.000 0.965 14 S CB 2.165 65.388 63.200 0.039 0.000 1.089 14 S HN 0.568 nan 8.310 nan 0.000 0.496 15 V N -0.420 119.529 119.914 0.058 0.000 3.166 15 V HA 0.681 4.801 4.120 0.001 0.000 0.317 15 V C -0.597 175.564 176.094 0.112 0.000 1.136 15 V CA -1.286 61.072 62.300 0.096 0.000 1.035 15 V CB 1.194 33.063 31.823 0.077 0.000 1.110 15 V HN 0.785 nan 8.190 nan 0.000 0.450 16 R N 1.249 121.832 120.500 0.140 0.000 2.308 16 R HA 0.462 4.802 4.340 0.001 0.000 0.305 16 R C -0.301 176.029 176.300 0.051 0.000 1.053 16 R CA -0.532 55.620 56.100 0.086 0.000 0.957 16 R CB 1.487 31.819 30.300 0.053 0.000 1.022 16 R HN 0.767 nan 8.270 nan 0.000 0.461 27 L N 2.732 123.975 121.223 0.034 0.000 2.357 27 L HA 0.378 4.719 4.340 0.001 0.000 0.273 27 L C -0.069 176.823 176.870 0.036 0.000 1.080 27 L CA -0.142 54.725 54.840 0.046 0.000 0.803 27 L CB 1.216 43.306 42.059 0.051 0.000 1.174 27 L HN 0.159 nan 8.230 nan 0.000 0.443 28 E N 2.858 123.082 120.200 0.040 0.000 2.256 28 E HA 0.468 4.819 4.350 0.001 0.000 0.268 28 E C -1.076 175.542 176.600 0.030 0.000 0.877 28 E CA -0.735 55.684 56.400 0.031 0.000 0.757 28 E CB 1.690 31.407 29.700 0.028 0.000 1.183 28 E HN 0.416 nan 8.360 nan 0.000 0.418 29 I N 4.590 125.174 120.570 0.022 0.000 2.556 29 I HA -0.019 4.151 4.170 0.001 0.000 0.284 29 I C 0.657 176.785 176.117 0.018 0.000 1.114 29 I CA -0.232 61.079 61.300 0.018 0.000 1.418 29 I CB 0.475 38.483 38.000 0.013 0.000 1.394 29 I HN 0.728 nan 8.210 nan 0.000 0.552 30 I N 3.140 123.721 120.570 0.018 0.000 2.810 30 I HA 0.070 4.240 4.170 0.001 0.000 0.262 30 I C 0.940 177.066 176.117 0.014 0.000 1.131 30 I CA 1.052 62.364 61.300 0.020 0.000 1.453 30 I CB -0.109 37.906 38.000 0.025 0.000 1.161 30 I HN 0.541 nan 8.210 nan 0.000 0.444 31 S N 0.579 116.283 115.700 0.007 0.000 2.537 31 S HA 0.544 5.015 4.470 0.001 0.000 0.270 31 S C -1.444 173.152 174.600 -0.008 0.000 1.142 31 S CA -0.550 57.650 58.200 -0.000 0.000 0.870 31 S CB 1.642 64.841 63.200 -0.001 0.000 1.112 31 S HN 0.385 nan 8.310 nan 0.000 0.466 32 E N 3.126 123.318 120.200 -0.013 0.000 2.352 32 E HA 0.699 5.050 4.350 0.001 0.000 0.280 32 E C -1.041 175.545 176.600 -0.024 0.000 0.930 32 E CA -1.042 55.348 56.400 -0.017 0.000 0.765 32 E CB 1.415 31.108 29.700 -0.012 0.000 1.219 32 E HN 0.712 nan 8.360 nan 0.000 0.434 33 I N -1.452 119.101 120.570 -0.029 0.000 2.969 33 I HA 0.577 4.747 4.170 0.001 0.000 0.307 33 I C -0.433 175.657 176.117 -0.045 0.000 1.149 33 I CA -1.149 60.130 61.300 -0.035 0.000 1.008 33 I CB 2.379 40.357 38.000 -0.036 0.000 1.232 33 I HN 0.425 nan 8.210 nan 0.000 0.435 34 K N 1.420 121.781 120.400 -0.064 0.000 3.336 34 K HA 0.360 4.680 4.320 0.001 0.000 0.260 34 K C -0.017 176.483 176.600 -0.167 0.000 1.053 34 K CA -0.791 55.438 56.287 -0.097 0.000 1.662 34 K CB -0.005 32.438 32.500 -0.095 0.000 2.392 34 K HN 0.626 nan 8.250 nan 0.000 0.748 35 N N 0.770 119.268 118.700 -0.338 0.000 2.407 35 N HA 0.064 4.804 4.740 0.001 0.000 0.250 35 N C 0.286 175.482 175.510 -0.524 0.000 1.236 35 N CA 0.781 53.468 53.050 -0.605 0.000 0.879 35 N CB 0.912 38.547 38.487 -1.419 0.000 1.088 35 N HN 0.706 nan 8.380 nan 0.000 0.450 36 G N 0.585 109.329 108.800 -0.094 0.000 2.439 36 G HA2 0.176 4.137 3.960 0.001 0.000 0.186 36 G HA3 0.176 4.137 3.960 0.001 0.000 0.186 36 G C -1.829 173.305 174.900 0.390 0.000 1.260 36 G CA -0.774 44.479 45.100 0.256 0.000 1.020 36 G HN 0.385 nan 8.290 nan 0.000 0.470 37 L N 0.565 121.934 121.223 0.243 0.000 2.408 37 L HA 0.701 5.041 4.340 0.001 0.000 0.268 37 L C -0.483 176.389 176.870 0.002 0.000 0.986 37 L CA -0.771 54.148 54.840 0.131 0.000 0.820 37 L CB 2.391 44.538 42.059 0.146 0.000 1.303 37 L HN 0.619 nan 8.230 nan 0.000 0.411 38 I N 1.716 122.253 120.570 -0.054 0.000 2.353 38 I HA 0.366 4.537 4.170 0.001 0.000 0.293 38 I C -0.851 175.119 176.117 -0.246 0.000 0.992 38 I CA -0.075 61.096 61.300 -0.215 0.000 1.268 38 I CB 0.856 38.684 38.000 -0.286 0.000 1.387 38 I HN 0.646 nan 8.210 nan 0.000 0.478 39 C N 7.571 126.683 119.300 -0.314 0.000 2.316 39 C HA 0.433 4.894 4.460 0.001 0.000 0.324 39 C C -0.445 174.409 174.990 -0.228 0.000 1.226 39 C CA -0.681 58.239 59.018 -0.164 0.000 1.450 39 C CB -0.362 27.336 27.740 -0.069 0.000 2.123 39 C HN 0.516 nan 8.230 nan 0.000 0.454 40 F N 3.579 123.559 119.950 0.050 0.000 2.390 40 F HA 0.472 4.999 4.527 0.000 0.000 0.361 40 F C 0.335 176.181 175.800 0.076 0.000 1.124 40 F CA -0.275 57.754 58.000 0.048 0.000 1.149 40 F CB 0.473 39.481 39.000 0.013 0.000 1.160 40 F HN 0.379 nan 8.300 nan 0.000 0.501 41 L N 3.491 124.871 121.223 0.262 0.000 2.319 41 L HA 0.653 4.994 4.340 0.001 0.000 0.281 41 L C 0.115 177.163 176.870 0.296 0.000 1.005 41 L CA -0.504 54.495 54.840 0.266 0.000 0.828 41 L CB 1.158 43.408 42.059 0.319 0.000 1.227 41 L HN 0.706 nan 8.230 nan 0.000 0.415 42 G N 5.877 114.832 108.800 0.259 0.000 2.319 42 G HA2 0.520 4.481 3.960 0.001 0.000 0.308 42 G HA3 0.520 4.481 3.960 0.001 0.000 0.308 42 G C -0.594 174.723 174.900 0.695 0.000 1.117 42 G CA -0.444 44.894 45.100 0.397 0.000 0.903 42 G HN 0.557 nan 8.290 nan 0.000 0.436 43 I N 2.987 123.942 120.570 0.642 0.000 2.312 43 I HA 0.169 4.339 4.170 0.001 0.000 0.290 43 I C 0.476 176.613 176.117 0.034 0.000 1.008 43 I CA -0.815 60.734 61.300 0.415 0.000 1.226 43 I CB 1.019 39.249 38.000 0.383 0.000 1.371 43 I HN 0.461 nan 8.210 nan 0.000 0.468 44 H N 6.779 125.675 119.070 -0.289 0.000 2.629 44 H HA 0.071 4.627 4.556 0.001 0.000 0.357 44 H C 0.981 176.072 175.328 -0.394 0.000 1.121 44 H CA 0.266 55.856 56.048 -0.764 0.000 1.406 44 H CB 1.356 30.788 29.762 -0.550 0.000 1.456 44 H HN 0.663 nan 8.280 nan 0.000 0.579 45 K N 3.369 123.365 120.400 -0.673 0.000 2.144 45 K HA -0.192 4.128 4.320 0.001 0.000 0.209 45 K C 0.047 176.607 176.600 -0.067 0.000 1.047 45 K CA 1.811 57.901 56.287 -0.328 0.000 0.927 45 K CB 0.161 32.426 32.500 -0.391 0.000 0.716 45 K HN 0.528 nan 8.250 nan 0.000 0.454 46 N N 1.665 120.512 118.700 0.244 0.000 2.389 46 N HA 0.060 4.800 4.740 0.001 0.000 0.260 46 N C -1.135 174.436 175.510 0.100 0.000 1.191 46 N CA -0.080 53.068 53.050 0.162 0.000 0.885 46 N CB 0.542 39.136 38.487 0.178 0.000 1.162 46 N HN 0.154 nan 8.380 nan 0.000 0.512 47 D N 1.285 121.696 120.400 0.018 0.000 2.389 47 D HA 0.073 4.713 4.640 0.001 0.000 0.247 47 D C 0.934 177.213 176.300 -0.035 0.000 1.128 47 D CA 0.413 54.402 54.000 -0.019 0.000 0.884 47 D CB 1.345 42.055 40.800 -0.151 0.000 1.194 47 D HN 0.229 nan 8.370 nan 0.000 0.441 48 T N -1.051 113.588 114.554 0.142 0.000 2.897 48 T HA 0.123 4.474 4.350 0.001 0.000 0.278 48 T C 1.239 176.243 174.700 0.507 0.000 0.981 48 T CA -0.929 61.327 62.100 0.259 0.000 0.973 48 T CB 1.101 70.070 68.868 0.168 0.000 1.092 48 T HN 0.552 nan 8.240 nan 0.000 0.543 49 W N 0.478 121.952 121.300 0.290 0.000 2.425 49 W HA -0.072 4.588 4.660 0.000 0.000 0.277 49 W C 1.258 177.859 176.519 0.136 0.000 1.231 49 W CA 0.863 58.335 57.345 0.211 0.000 1.248 49 W CB 0.097 29.619 29.460 0.103 0.000 1.117 49 W HN 0.724 nan 8.180 nan 0.000 0.568 50 E N 0.352 120.625 120.200 0.122 0.000 2.274 50 E HA -0.151 4.199 4.350 0.001 0.000 0.194 50 E C 1.518 178.117 176.600 -0.002 0.000 0.996 50 E CA 1.014 57.417 56.400 0.005 0.000 0.840 50 E CB -0.402 29.334 29.700 0.059 0.000 0.772 50 E HN 0.424 nan 8.360 nan 0.000 0.491 51 D N 0.759 121.203 120.400 0.073 0.000 2.123 51 D HA -0.077 4.563 4.640 0.001 0.000 0.200 51 D C 1.861 178.200 176.300 0.065 0.000 0.976 51 D CA 1.204 55.272 54.000 0.114 0.000 0.831 51 D CB 0.069 40.995 40.800 0.211 0.000 0.974 51 D HN 0.111 nan 8.370 nan 0.000 0.469 52 A N 1.086 123.880 122.820 -0.043 0.000 1.877 52 A HA -0.144 4.176 4.320 0.001 0.000 0.216 52 A C 2.160 179.425 177.584 -0.532 0.000 1.186 52 A CA 0.903 52.737 52.037 -0.338 0.000 0.620 52 A CB -0.621 17.894 19.000 -0.808 0.000 0.822 52 A HN 0.110 nan 8.150 nan 0.000 0.443 53 L N -1.795 119.029 121.223 -0.666 0.000 2.042 53 L HA -0.155 4.185 4.340 0.001 0.000 0.210 53 L C 2.327 179.035 176.870 -0.270 0.000 1.076 53 L CA 1.867 56.393 54.840 -0.523 0.000 0.749 53 L CB -1.384 40.414 42.059 -0.436 0.000 0.893 53 L HN 0.592 nan 8.230 nan 0.000 0.432 54 Y N -0.488 119.672 120.300 -0.233 0.000 2.145 54 Y HA -0.266 4.284 4.550 0.001 0.000 0.286 54 Y C 2.499 178.316 175.900 -0.137 0.000 1.145 54 Y CA 1.442 59.455 58.100 -0.145 0.000 1.148 54 Y CB 0.045 38.453 38.460 -0.087 0.000 0.981 54 Y HN 0.050 nan 8.280 nan 0.000 0.507 55 I N 0.261 120.839 120.570 0.013 0.000 2.127 55 I HA -0.350 3.820 4.170 0.001 0.000 0.241 55 I C 2.417 178.450 176.117 -0.139 0.000 1.075 55 I CA 1.786 63.077 61.300 -0.014 0.000 1.334 55 I CB -1.326 36.705 38.000 0.052 0.000 1.040 55 I HN 0.321 nan 8.210 nan 0.000 0.405 56 I N 0.215 120.569 120.570 -0.359 0.000 2.163 56 I HA -0.317 3.853 4.170 0.001 0.000 0.243 56 I C 2.861 178.749 176.117 -0.382 0.000 1.085 56 I CA 1.325 62.214 61.300 -0.685 0.000 1.347 56 I CB -0.475 36.931 38.000 -0.991 0.000 1.044 56 I HN 0.217 nan 8.210 nan 0.000 0.408 57 R N 1.071 121.370 120.500 -0.336 0.000 2.091 57 R HA -0.194 4.146 4.340 0.001 0.000 0.238 57 R C 2.236 178.395 176.300 -0.235 0.000 1.136 57 R CA 1.428 57.364 56.100 -0.275 0.000 0.959 57 R CB 0.022 30.135 30.300 -0.312 0.000 0.856 57 R HN 0.208 nan 8.270 nan 0.000 0.437 58 K N 0.167 120.402 120.400 -0.275 0.000 2.031 58 K HA -0.066 4.255 4.320 0.001 0.000 0.205 58 K C 2.207 178.777 176.600 -0.050 0.000 1.049 58 K CA 1.251 57.419 56.287 -0.198 0.000 0.939 58 K CB -0.594 31.762 32.500 -0.240 0.000 0.717 58 K HN 0.291 nan 8.250 nan 0.000 0.438 59 C N 1.203 120.520 119.300 0.029 0.000 2.413 59 C HA -0.043 4.418 4.460 0.001 0.000 0.277 59 C C 2.761 177.842 174.990 0.153 0.000 1.265 59 C CA 0.534 59.641 59.018 0.148 0.000 1.752 59 C CB -0.966 26.970 27.740 0.327 0.000 1.998 59 C HN 0.345 nan 8.230 nan 0.000 0.489 60 L N 0.496 121.781 121.223 0.103 0.000 2.270 60 L HA 0.010 4.350 4.340 0.001 0.000 0.210 60 L C 2.016 178.862 176.870 -0.040 0.000 1.104 60 L CA 1.112 55.965 54.840 0.021 0.000 0.804 60 L CB -0.420 41.626 42.059 -0.022 0.000 0.937 60 L HN 0.476 nan 8.230 nan 0.000 0.450 61 N N -0.772 117.908 118.700 -0.035 0.000 2.273 61 N HA 0.175 4.915 4.740 0.001 0.000 0.192 61 N C 0.480 175.994 175.510 0.006 0.000 1.132 61 N CA -0.069 52.960 53.050 -0.037 0.000 0.887 61 N CB 1.004 39.448 38.487 -0.072 0.000 1.048 61 N HN 0.167 nan 8.380 nan 0.000 0.490 62 L N 2.528 123.763 121.223 0.020 0.000 2.559 62 L HA 0.043 4.383 4.340 0.001 0.000 0.274 62 L C 0.578 177.524 176.870 0.127 0.000 1.205 62 L CA 0.321 55.189 54.840 0.047 0.000 0.907 62 L CB 0.398 42.473 42.059 0.028 0.000 1.153 62 L HN -0.144 nan 8.230 nan 0.000 0.490 63 R N 6.086 126.674 120.500 0.146 0.000 2.419 63 R HA 0.192 4.532 4.340 0.001 0.000 0.305 63 R C 0.275 176.779 176.300 0.339 0.000 1.242 63 R CA -0.159 56.078 56.100 0.229 0.000 1.105 63 R CB 0.350 30.763 30.300 0.189 0.000 1.116 63 R HN 0.676 nan 8.270 nan 0.000 0.523 64 L N 0.798 122.198 121.223 0.295 0.000 2.766 64 L HA 0.291 4.631 4.340 0.001 0.000 0.242 64 L C 0.330 177.059 176.870 -0.235 0.000 1.136 64 L CA -0.075 54.848 54.840 0.138 0.000 0.933 64 L CB 0.304 42.256 42.059 -0.179 0.000 1.241 64 L HN 0.435 nan 8.230 nan 0.000 0.522 65 W N 0.578 121.895 121.300 0.028 0.000 2.639 65 W HA 0.337 4.997 4.660 0.000 0.000 0.347 65 W C -0.161 176.277 176.519 -0.135 0.000 1.067 65 W CA -0.798 56.505 57.345 -0.070 0.000 1.218 65 W CB 1.267 30.734 29.460 0.012 0.000 1.393 65 W HN -0.090 nan 8.180 nan 0.000 0.557 66 N N 1.657 120.378 118.700 0.034 0.000 2.381 66 N HA 0.022 4.762 4.740 0.001 0.000 0.254 66 N C 0.107 175.634 175.510 0.029 0.000 1.264 66 N CA -0.018 53.006 53.050 -0.044 0.000 0.942 66 N CB 0.414 38.836 38.487 -0.108 0.000 1.190 66 N HN 0.245 nan 8.380 nan 0.000 0.495 67 N N 1.116 119.818 118.700 0.003 0.000 2.699 67 N HA 0.056 4.796 4.740 0.001 0.000 0.317 67 N C -1.242 174.265 175.510 -0.005 0.000 1.661 67 N CA -0.271 52.781 53.050 0.003 0.000 0.979 67 N CB -0.596 37.894 38.487 0.006 0.000 1.329 67 N HN 0.616 nan 8.380 nan 0.000 0.497 68 D N 0.921 121.317 120.400 -0.007 0.000 10.496 68 D HA -0.279 4.362 4.640 0.001 0.000 0.332 68 D C 0.740 177.033 176.300 -0.012 0.000 2.867 68 D CA 1.461 55.454 54.000 -0.011 0.000 2.479 68 D CB 0.308 41.104 40.800 -0.006 0.000 1.069 68 D HN 0.491 nan 8.370 nan 0.000 0.863 69 N N -0.148 118.544 118.700 -0.014 0.000 3.967 69 N HA -0.314 4.426 4.740 0.001 0.000 0.227 69 N C 0.053 175.557 175.510 -0.011 0.000 0.226 69 N CA 1.770 54.814 53.050 -0.009 0.000 3.007 69 N CB -1.057 37.429 38.487 -0.002 0.000 1.344 69 N HN 0.758 nan 8.380 nan 0.000 0.315 70 K N 3.215 123.612 120.400 -0.005 0.000 2.249 70 K HA 0.265 4.586 4.320 0.001 0.000 0.280 70 K C 0.109 176.690 176.600 -0.032 0.000 1.033 70 K CA 0.170 56.458 56.287 0.002 0.000 0.946 70 K CB 0.786 33.301 32.500 0.025 0.000 1.005 70 K HN 0.462 nan 8.250 nan 0.000 0.469 71 T N 0.214 114.737 114.554 -0.053 0.000 2.847 71 T HA 0.207 4.558 4.350 0.001 0.000 0.279 71 T C -0.406 174.243 174.700 -0.085 0.000 0.984 71 T CA -0.566 61.394 62.100 -0.232 0.000 0.988 71 T CB 0.106 68.759 68.868 -0.357 0.000 1.040 71 T HN 0.808 nan 8.240 nan 0.000 0.528 72 W N -0.041 121.276 121.300 0.029 0.000 6.562 72 W HA -0.139 4.521 4.660 0.001 0.000 0.418 72 W C 0.300 176.844 176.519 0.040 0.000 1.645 72 W CA 0.709 58.070 57.345 0.026 0.000 1.086 72 W CB -1.827 27.637 29.460 0.006 0.000 2.865 72 W HN 0.955 nan 8.180 nan 0.000 1.517 73 D N -0.414 120.086 120.400 0.167 0.000 2.489 73 D HA 0.145 4.785 4.640 0.001 0.000 0.231 73 D C 0.498 176.866 176.300 0.114 0.000 1.114 73 D CA 0.581 54.653 54.000 0.121 0.000 0.842 73 D CB 0.451 41.292 40.800 0.068 0.000 1.133 73 D HN 0.070 nan 8.370 nan 0.000 0.506 74 K N 0.301 120.800 120.400 0.165 0.000 2.468 74 K HA 0.367 4.687 4.320 0.001 0.000 0.252 74 K C -1.044 175.733 176.600 0.295 0.000 0.932 74 K CA -0.958 55.420 56.287 0.152 0.000 0.794 74 K CB 1.876 34.418 32.500 0.071 0.000 1.241 74 K HN 0.027 nan 8.250 nan 0.000 0.428 75 N N -0.567 118.241 118.700 0.180 0.000 2.530 75 N HA 0.149 4.889 4.740 0.001 0.000 0.283 75 N C 1.036 176.596 175.510 0.084 0.000 1.238 75 N CA -0.783 52.417 53.050 0.250 0.000 0.971 75 N CB 0.333 38.887 38.487 0.111 0.000 1.195 75 N HN 0.201 nan 8.380 nan 0.000 0.583 76 V N -1.685 118.329 119.914 0.167 0.000 2.324 76 V HA -0.271 3.849 4.120 0.001 0.000 0.250 76 V C 1.840 177.795 176.094 -0.232 0.000 1.060 76 V CA 1.684 63.957 62.300 -0.046 0.000 1.042 76 V CB -1.124 30.781 31.823 0.136 0.000 0.650 76 V HN 0.643 nan 8.190 nan 0.000 0.450 77 K N 0.224 120.415 120.400 -0.349 0.000 2.057 77 K HA -0.131 4.190 4.320 0.001 0.000 0.206 77 K C 2.013 178.489 176.600 -0.206 0.000 1.050 77 K CA 1.544 57.564 56.287 -0.444 0.000 0.935 77 K CB -0.476 31.670 32.500 -0.590 0.000 0.715 77 K HN 0.449 nan 8.250 nan 0.000 0.439 78 D N 1.244 121.521 120.400 -0.206 0.000 2.133 78 D HA -0.160 4.481 4.640 0.001 0.000 0.195 78 D C 1.683 177.816 176.300 -0.277 0.000 0.997 78 D CA 1.214 55.104 54.000 -0.183 0.000 0.840 78 D CB -0.059 40.658 40.800 -0.139 0.000 0.947 78 D HN 0.159 nan 8.370 nan 0.000 0.452 79 L N -0.106 120.824 121.223 -0.487 0.000 2.592 79 L HA 0.117 4.457 4.340 0.001 0.000 0.227 79 L C 0.631 177.111 176.870 -0.650 0.000 1.127 79 L CA -0.030 54.330 54.840 -0.801 0.000 0.884 79 L CB -0.277 40.794 42.059 -1.648 0.000 1.065 79 L HN 0.079 nan 8.230 nan 0.000 0.457 80 N N -0.356 118.173 118.700 -0.285 0.000 2.735 80 N HA -0.229 4.511 4.740 0.001 0.000 0.248 80 N C -0.520 175.057 175.510 0.113 0.000 1.083 80 N CA -0.050 52.995 53.050 -0.008 0.000 0.703 80 N CB -0.381 38.091 38.487 -0.025 0.000 1.005 80 N HN 0.169 nan 8.380 nan 0.000 0.550 81 Y N 0.828 121.121 120.300 -0.012 0.000 2.418 81 Y HA 0.438 4.988 4.550 0.001 0.000 0.327 81 Y C 1.070 177.032 175.900 0.103 0.000 1.309 81 Y CA -0.485 57.585 58.100 -0.049 0.000 1.423 81 Y CB 0.522 38.828 38.460 -0.257 0.000 1.423 81 Y HN 0.061 nan 8.280 nan 0.000 0.532 82 E N 0.213 120.548 120.200 0.225 0.000 2.235 82 E HA 0.589 4.940 4.350 0.001 0.000 0.265 82 E C -1.606 175.067 176.600 0.121 0.000 0.940 82 E CA -0.802 55.679 56.400 0.136 0.000 0.819 82 E CB 1.733 31.453 29.700 0.034 0.000 1.206 82 E HN 0.222 nan 8.360 nan 0.000 0.409 83 L N 2.020 123.277 121.223 0.057 0.000 2.362 83 L HA 0.384 4.725 4.340 0.001 0.000 0.275 83 L C -1.297 175.505 176.870 -0.115 0.000 0.998 83 L CA -0.639 54.179 54.840 -0.036 0.000 0.820 83 L CB 1.410 43.400 42.059 -0.115 0.000 1.270 83 L HN 0.340 nan 8.230 nan 0.000 0.415 84 L N 5.190 126.335 121.223 -0.130 0.000 2.298 84 L HA 0.615 4.955 4.340 0.001 0.000 0.284 84 L C -0.936 175.813 176.870 -0.203 0.000 1.013 84 L CA -0.168 54.585 54.840 -0.146 0.000 0.824 84 L CB 0.773 42.755 42.059 -0.128 0.000 1.221 84 L HN 0.313 nan 8.230 nan 0.000 0.418 85 I N 6.659 127.131 120.570 -0.163 0.000 2.330 85 I HA 0.426 4.597 4.170 0.001 0.000 0.289 85 I C -0.483 175.686 176.117 0.086 0.000 1.001 85 I CA -0.643 60.594 61.300 -0.105 0.000 1.193 85 I CB 1.402 39.295 38.000 -0.179 0.000 1.345 85 I HN 0.235 nan 8.210 nan 0.000 0.461 86 V N 4.438 124.363 119.914 0.019 0.000 2.487 86 V HA 0.297 4.417 4.120 0.001 0.000 0.298 86 V C 0.459 176.630 176.094 0.128 0.000 1.028 86 V CA -0.703 61.617 62.300 0.035 0.000 0.860 86 V CB 1.856 33.610 31.823 -0.114 0.000 0.991 86 V HN 0.856 nan 8.190 nan 0.000 0.427 87 S N 4.312 120.038 115.700 0.044 0.000 2.531 87 S HA 0.264 4.734 4.470 0.001 0.000 0.279 87 S C -0.241 174.376 174.600 0.029 0.000 1.305 87 S CA -0.258 57.977 58.200 0.059 0.000 1.058 87 S CB 0.316 63.417 63.200 -0.165 0.000 0.899 87 S HN 0.701 nan 8.310 nan 0.000 0.493 88 Q N 4.724 124.598 119.800 0.125 0.000 2.771 88 Q HA 0.163 4.503 4.340 0.001 0.000 0.247 88 Q C 0.275 176.303 176.000 0.046 0.000 0.986 88 Q CA -0.321 55.501 55.803 0.031 0.000 0.713 88 Q CB 0.831 29.605 28.738 0.061 0.000 1.241 88 Q HN 0.939 nan 8.270 nan 0.000 0.488 89 F N 0.547 120.511 119.950 0.023 0.000 2.333 89 F HA -0.156 4.371 4.527 0.001 0.000 0.300 89 F C 1.802 177.688 175.800 0.145 0.000 1.083 89 F CA 1.459 59.521 58.000 0.103 0.000 1.395 89 F CB -0.589 38.391 39.000 -0.034 0.000 1.056 89 F HN 0.312 nan 8.300 nan 0.000 0.529 90 T N -1.047 112.970 114.554 -0.895 0.000 2.929 90 T HA -0.110 4.240 4.350 0.001 0.000 0.271 90 T C 1.802 176.478 174.700 -0.040 0.000 1.085 90 T CA 1.275 63.055 62.100 -0.532 0.000 1.125 90 T CB -0.978 67.527 68.868 -0.605 0.000 0.874 90 T HN 0.528 nan 8.240 nan 0.000 0.494 91 L N -0.852 120.314 121.223 -0.095 0.000 2.353 91 L HA 0.121 4.462 4.340 0.001 0.000 0.220 91 L C 1.309 178.003 176.870 -0.294 0.000 1.133 91 L CA 0.948 55.684 54.840 -0.173 0.000 0.798 91 L CB -0.400 41.529 42.059 -0.218 0.000 0.922 91 L HN 0.265 nan 8.230 nan 0.000 0.445 92 F N -0.545 119.489 119.950 0.140 0.000 2.641 92 F HA 0.238 4.766 4.527 0.001 0.000 0.302 92 F C 1.614 177.496 175.800 0.136 0.000 1.098 92 F CA -0.575 57.505 58.000 0.133 0.000 1.318 92 F CB -0.180 38.887 39.000 0.112 0.000 1.035 92 F HN -0.133 nan 8.300 nan 0.000 0.551 93 G N 1.216 110.170 108.800 0.256 0.000 2.428 93 G HA2 -0.020 3.941 3.960 0.001 0.000 0.293 93 G HA3 -0.020 3.941 3.960 0.001 0.000 0.293 93 G C -0.242 174.583 174.900 -0.125 0.000 1.059 93 G CA -0.339 44.717 45.100 -0.072 0.000 1.194 93 G HN 0.324 nan 8.290 nan 0.000 0.435 94 N N 1.110 119.730 118.700 -0.132 0.000 2.458 94 N HA 0.309 5.049 4.740 0.001 0.000 0.270 94 N C 1.210 176.652 175.510 -0.113 0.000 1.102 94 N CA 0.054 53.063 53.050 -0.068 0.000 0.967 94 N CB 0.768 39.257 38.487 0.004 0.000 1.078 94 N HN 0.298 nan 8.380 nan 0.000 0.471 95 T N -0.311 114.195 114.554 -0.080 0.000 3.200 95 T HA 0.232 4.582 4.350 0.001 0.000 0.284 95 T C 0.970 175.640 174.700 -0.050 0.000 1.009 95 T CA -0.376 61.676 62.100 -0.079 0.000 0.907 95 T CB -0.053 68.767 68.868 -0.079 0.000 1.120 95 T HN 0.405 nan 8.240 nan 0.000 0.534 96 K N 1.266 121.645 120.400 -0.035 0.000 2.148 96 K HA 0.025 4.345 4.320 0.001 0.000 0.204 96 K C 2.209 178.797 176.600 -0.020 0.000 1.050 96 K CA 0.941 57.215 56.287 -0.021 0.000 0.942 96 K CB 0.056 32.552 32.500 -0.006 0.000 0.724 96 K HN 0.326 nan 8.250 nan 0.000 0.446 97 K N -0.189 120.197 120.400 -0.023 0.000 1.992 97 K HA -0.040 4.280 4.320 0.001 0.000 0.210 97 K C 1.202 177.788 176.600 -0.023 0.000 1.036 97 K CA 1.487 57.761 56.287 -0.020 0.000 0.946 97 K CB 0.083 32.570 32.500 -0.022 0.000 0.742 97 K HN 0.197 nan 8.250 nan 0.000 0.442 98 G N -0.932 107.851 108.800 -0.029 0.000 3.265 98 G HA2 0.088 4.048 3.960 0.001 0.000 0.171 98 G HA3 0.088 4.048 3.960 0.001 0.000 0.171 98 G C -0.027 174.853 174.900 -0.032 0.000 1.110 98 G CA -0.347 44.737 45.100 -0.026 0.000 0.855 98 G HN 0.232 nan 8.290 nan 0.000 0.658 99 N N -0.066 118.618 118.700 -0.027 0.000 2.356 99 N HA 0.080 4.820 4.740 0.001 0.000 0.178 99 N C 0.421 175.913 175.510 -0.030 0.000 1.075 99 N CA 0.191 53.225 53.050 -0.026 0.000 0.889 99 N CB 0.756 39.234 38.487 -0.015 0.000 0.999 99 N HN 0.258 nan 8.380 nan 0.000 0.464 100 K N 2.436 122.816 120.400 -0.034 0.000 2.285 100 K HA 0.250 4.570 4.320 0.001 0.000 0.286 100 K C -2.522 174.012 176.600 -0.111 0.000 1.072 100 K CA -1.603 54.660 56.287 -0.039 0.000 0.913 100 K CB 0.859 33.350 32.500 -0.015 0.000 1.067 100 K HN -0.128 nan 8.250 nan 0.000 0.479 101 P HA 0.049 nan 4.420 nan 0.000 0.276 101 P C -1.245 175.633 177.300 -0.703 0.000 1.235 101 P CA -0.337 62.495 63.100 -0.446 0.000 0.772 101 P CB 0.753 32.133 31.700 -0.533 0.000 0.871 102 D N 1.970 122.063 120.400 -0.512 0.000 2.317 102 D HA 0.206 4.846 4.640 0.001 0.000 0.234 102 D C -0.576 175.553 176.300 -0.286 0.000 1.112 102 D CA -0.408 53.410 54.000 -0.302 0.000 0.840 102 D CB 0.108 40.876 40.800 -0.054 0.000 1.078 102 D HN 0.142 nan 8.370 nan 0.000 0.486 103 F N 1.932 121.997 119.950 0.191 0.000 2.639 103 F HA 0.158 4.685 4.527 0.001 0.000 0.300 103 F C 1.822 177.709 175.800 0.146 0.000 1.109 103 F CA -0.335 57.797 58.000 0.219 0.000 1.335 103 F CB -0.540 38.675 39.000 0.358 0.000 1.014 103 F HN 0.585 nan 8.300 nan 0.000 0.537 104 H N -1.159 118.007 119.070 0.160 0.000 2.457 104 H HA -0.098 4.458 4.556 0.001 0.000 0.294 104 H C 1.723 177.041 175.328 -0.016 0.000 1.064 104 H CA 1.476 57.566 56.048 0.070 0.000 1.330 104 H CB -0.104 29.680 29.762 0.036 0.000 1.395 104 H HN 0.180 nan 8.280 nan 0.000 0.541 105 L N 0.921 121.776 121.223 -0.613 0.000 2.376 105 L HA 0.252 4.593 4.340 0.001 0.000 0.219 105 L C 1.232 177.640 176.870 -0.769 0.000 1.133 105 L CA 0.807 55.222 54.840 -0.708 0.000 0.816 105 L CB -1.068 40.702 42.059 -0.483 0.000 0.933 105 L HN 0.524 nan 8.230 nan 0.000 0.449 106 A N -0.028 122.573 122.820 -0.365 0.000 2.425 106 A HA 0.135 4.455 4.320 0.001 0.000 0.249 106 A C 0.619 178.064 177.584 -0.231 0.000 1.084 106 A CA -0.305 51.555 52.037 -0.295 0.000 0.781 106 A CB -0.082 19.043 19.000 0.208 0.000 1.019 106 A HN 0.183 nan 8.150 nan 0.000 0.490 107 K N 1.767 122.036 120.400 -0.218 0.000 2.448 107 K HA -0.014 4.306 4.320 0.001 0.000 0.278 107 K C 0.386 176.973 176.600 -0.020 0.000 1.009 107 K CA -0.045 56.173 56.287 -0.116 0.000 0.995 107 K CB 0.377 32.829 32.500 -0.081 0.000 0.917 107 K HN 0.803 nan 8.250 nan 0.000 0.481 108 E N 4.938 125.124 120.200 -0.024 0.000 2.502 108 E HA -0.063 4.287 4.350 0.001 0.000 0.261 108 E C -1.854 174.774 176.600 0.047 0.000 0.974 108 E CA -1.274 55.123 56.400 -0.005 0.000 0.936 108 E CB 0.863 30.559 29.700 -0.006 0.000 0.926 108 E HN 0.438 nan 8.360 nan 0.000 0.459 109 P HA -0.215 nan 4.420 nan 0.000 0.217 109 P C 0.566 177.965 177.300 0.164 0.000 1.158 109 P CA 1.968 65.165 63.100 0.162 0.000 0.887 109 P CB 0.084 31.829 31.700 0.074 0.000 0.792 110 N N -1.010 117.734 118.700 0.074 0.000 2.104 110 N HA -0.180 4.560 4.740 0.001 0.000 0.190 110 N C 1.602 177.125 175.510 0.022 0.000 1.024 110 N CA 1.044 54.115 53.050 0.035 0.000 0.853 110 N CB -0.310 38.191 38.487 0.023 0.000 1.008 110 N HN 0.240 nan 8.380 nan 0.000 0.424 111 E N 0.463 120.688 120.200 0.041 0.000 2.170 111 E HA 0.072 4.422 4.350 0.001 0.000 0.191 111 E C 1.914 178.576 176.600 0.104 0.000 0.981 111 E CA 0.604 57.037 56.400 0.055 0.000 0.830 111 E CB -0.077 29.643 29.700 0.035 0.000 0.775 111 E HN 0.340 nan 8.360 nan 0.000 0.470 112 A N 0.869 123.769 122.820 0.134 0.000 1.902 112 A HA -0.161 4.159 4.320 0.001 0.000 0.217 112 A C 2.117 179.774 177.584 0.122 0.000 1.181 112 A CA 1.214 53.406 52.037 0.259 0.000 0.623 112 A CB -0.625 18.626 19.000 0.417 0.000 0.818 112 A HN 0.287 nan 8.150 nan 0.000 0.443 113 L N -0.012 121.014 121.223 -0.328 0.000 2.012 113 L HA -0.150 4.190 4.340 0.001 0.000 0.210 113 L C 2.231 178.981 176.870 -0.200 0.000 1.073 113 L CA 1.957 56.289 54.840 -0.846 0.000 0.748 113 L CB -0.515 41.050 42.059 -0.823 0.000 0.891 113 L HN 0.424 nan 8.230 nan 0.000 0.431 114 I N -1.393 119.150 120.570 -0.044 0.000 2.163 114 I HA -0.337 3.834 4.170 0.001 0.000 0.243 114 I C 2.330 178.535 176.117 0.147 0.000 1.085 114 I CA 1.841 63.169 61.300 0.046 0.000 1.347 114 I CB -0.408 37.626 38.000 0.057 0.000 1.044 114 I HN 0.275 nan 8.210 nan 0.000 0.408 115 F N 0.263 120.265 119.950 0.086 0.000 2.102 115 F HA -0.328 4.200 4.527 0.001 0.000 0.298 115 F C 2.564 178.506 175.800 0.237 0.000 1.105 115 F CA 1.692 59.800 58.000 0.181 0.000 1.239 115 F CB -0.412 38.710 39.000 0.203 0.000 0.991 115 F HN 0.050 nan 8.300 nan 0.000 0.474 116 Y N 1.255 121.689 120.300 0.222 0.000 2.128 116 Y HA -0.331 4.220 4.550 0.000 0.000 0.284 116 Y C 2.277 178.230 175.900 0.087 0.000 1.154 116 Y CA 2.196 60.399 58.100 0.172 0.000 1.149 116 Y CB -0.718 37.855 38.460 0.189 0.000 0.976 116 Y HN 0.019 nan 8.280 nan 0.000 0.505 117 N N 0.498 119.235 118.700 0.062 0.000 2.166 117 N HA -0.149 4.592 4.740 0.001 0.000 0.186 117 N C 1.652 177.130 175.510 -0.053 0.000 1.019 117 N CA 1.507 54.543 53.050 -0.023 0.000 0.856 117 N CB -0.273 38.234 38.487 0.034 0.000 0.993 117 N HN 0.451 nan 8.380 nan 0.000 0.426 118 K N 0.550 120.929 120.400 -0.036 0.000 2.097 118 K HA 0.007 4.327 4.320 0.001 0.000 0.206 118 K C 2.037 178.713 176.600 0.128 0.000 1.049 118 K CA 0.709 56.979 56.287 -0.029 0.000 0.933 118 K CB -0.097 32.315 32.500 -0.147 0.000 0.717 118 K HN 0.174 nan 8.250 nan 0.000 0.442 119 I N 1.143 121.737 120.570 0.041 0.000 2.226 119 I HA -0.290 3.880 4.170 0.001 0.000 0.245 119 I C 2.063 178.229 176.117 0.081 0.000 1.100 119 I CA 0.864 62.161 61.300 -0.006 0.000 1.374 119 I CB -0.254 37.689 38.000 -0.095 0.000 1.057 119 I HN 0.114 nan 8.210 nan 0.000 0.413 120 I N 0.582 121.125 120.570 -0.045 0.000 2.226 120 I HA -0.277 3.893 4.170 0.001 0.000 0.245 120 I C 2.192 178.364 176.117 0.092 0.000 1.100 120 I CA 1.626 62.928 61.300 0.004 0.000 1.374 120 I CB -1.439 36.455 38.000 -0.178 0.000 1.057 120 I HN 0.263 nan 8.210 nan 0.000 0.413 121 D N 0.558 120.988 120.400 0.051 0.000 2.123 121 D HA -0.231 4.410 4.640 0.001 0.000 0.196 121 D C 2.116 178.473 176.300 0.094 0.000 0.992 121 D CA 1.300 55.334 54.000 0.058 0.000 0.833 121 D CB -0.068 40.745 40.800 0.022 0.000 0.954 121 D HN 0.333 nan 8.370 nan 0.000 0.455 122 E N -0.214 120.062 120.200 0.126 0.000 2.106 122 E HA -0.113 4.237 4.350 0.001 0.000 0.192 122 E C 1.867 178.482 176.600 0.025 0.000 0.984 122 E CA 0.545 57.006 56.400 0.101 0.000 0.806 122 E CB -0.355 29.447 29.700 0.171 0.000 0.750 122 E HN 0.141 nan 8.360 nan 0.000 0.458 123 F N 1.177 121.137 119.950 0.018 0.000 2.095 123 F HA -0.152 4.376 4.527 0.001 0.000 0.298 123 F C 2.137 177.976 175.800 0.066 0.000 1.104 123 F CA 1.640 59.658 58.000 0.031 0.000 1.232 123 F CB -0.231 38.773 39.000 0.007 0.000 0.987 123 F HN 0.003 nan 8.300 nan 0.000 0.475 124 K N -0.109 120.431 120.400 0.234 0.000 2.057 124 K HA -0.220 4.100 4.320 0.001 0.000 0.207 124 K C 2.149 178.809 176.600 0.101 0.000 1.049 124 K CA 1.467 57.828 56.287 0.124 0.000 0.931 124 K CB -0.241 32.298 32.500 0.066 0.000 0.714 124 K HN 0.155 nan 8.250 nan 0.000 0.440 125 K N 1.280 121.735 120.400 0.092 0.000 2.026 125 K HA -0.180 4.140 4.320 0.001 0.000 0.208 125 K C 2.022 178.672 176.600 0.082 0.000 1.048 125 K CA 1.506 57.835 56.287 0.069 0.000 0.929 125 K CB 0.100 32.636 32.500 0.059 0.000 0.713 125 K HN 0.163 nan 8.250 nan 0.000 0.439 126 Q N -1.413 118.441 119.800 0.091 0.000 2.436 126 Q HA -0.128 4.212 4.340 0.001 0.000 0.209 126 Q C 0.793 176.900 176.000 0.177 0.000 0.965 126 Q CA 0.792 56.644 55.803 0.082 0.000 0.910 126 Q CB 0.244 28.984 28.738 0.003 0.000 0.980 126 Q HN 0.343 nan 8.270 nan 0.000 0.491 127 Y N -0.522 119.808 120.300 0.051 0.000 2.811 127 Y HA 0.357 4.907 4.550 0.001 0.000 0.117 127 Y C -0.664 175.259 175.900 0.039 0.000 0.894 127 Y CA -0.374 57.758 58.100 0.054 0.000 1.862 127 Y CB 0.707 39.224 38.460 0.096 0.000 1.207 127 Y HN -0.148 nan 8.280 nan 0.000 0.259 128 N N 0.960 119.573 118.700 -0.144 0.000 2.493 128 N HA 0.120 4.860 4.740 0.001 0.000 0.279 128 N C -0.801 174.574 175.510 -0.226 0.000 1.082 128 N CA 0.002 52.871 53.050 -0.303 0.000 0.963 128 N CB 1.533 39.633 38.487 -0.645 0.000 1.627 128 N HN 0.409 nan 8.380 nan 0.000 0.499 129 D N 1.025 121.357 120.400 -0.112 0.000 2.182 129 D HA -0.082 4.558 4.640 0.001 0.000 0.201 129 D C 0.500 176.746 176.300 -0.090 0.000 0.986 129 D CA 1.368 55.327 54.000 -0.068 0.000 0.847 129 D CB 0.431 41.206 40.800 -0.042 0.000 0.942 129 D HN 0.493 nan 8.370 nan 0.000 0.467 130 D N -0.812 119.512 120.400 -0.127 0.000 2.349 130 D HA -0.021 4.620 4.640 0.001 0.000 0.215 130 D C 1.318 177.538 176.300 -0.134 0.000 1.016 130 D CA 0.353 54.287 54.000 -0.109 0.000 0.870 130 D CB 0.336 41.080 40.800 -0.094 0.000 0.917 130 D HN 0.160 nan 8.370 nan 0.000 0.524 131 K N 0.388 120.656 120.400 -0.219 0.000 2.358 131 K HA 0.159 4.479 4.320 0.001 0.000 0.197 131 K C 0.398 176.936 176.600 -0.103 0.000 1.025 131 K CA -0.070 56.088 56.287 -0.215 0.000 1.104 131 K CB 1.512 33.689 32.500 -0.537 0.000 0.855 131 K HN 0.088 nan 8.250 nan 0.000 0.531 132 I N 1.977 122.492 120.570 -0.092 0.000 2.354 132 I HA 0.264 4.435 4.170 0.001 0.000 0.286 132 I C -0.280 175.796 176.117 -0.069 0.000 1.007 132 I CA -0.943 60.309 61.300 -0.079 0.000 1.167 132 I CB 1.188 39.157 38.000 -0.052 0.000 1.320 132 I HN -0.278 nan 8.210 nan 0.000 0.458 133 K N 6.479 126.835 120.400 -0.074 0.000 2.208 133 K HA 0.788 5.108 4.320 0.001 0.000 0.247 133 K C -0.282 176.300 176.600 -0.030 0.000 0.953 133 K CA -0.466 55.796 56.287 -0.043 0.000 0.837 133 K CB 2.541 35.018 32.500 -0.038 0.000 1.131 133 K HN 0.635 nan 8.250 nan 0.000 0.431 134 I N -2.658 117.926 120.570 0.024 0.000 3.239 134 I HA 0.791 4.961 4.170 0.001 0.000 0.314 134 I C 0.189 176.355 176.117 0.082 0.000 1.126 134 I CA -1.100 60.260 61.300 0.100 0.000 0.973 134 I CB 2.036 40.159 38.000 0.206 0.000 1.252 134 I HN 0.547 nan 8.210 nan 0.000 0.463 135 G N 1.011 109.873 108.800 0.104 0.000 2.773 135 G HA2 0.418 4.378 3.960 0.001 0.000 0.186 135 G HA3 0.418 4.378 3.960 0.001 0.000 0.186 135 G C -1.010 173.934 174.900 0.073 0.000 1.411 135 G CA -0.687 44.443 45.100 0.050 0.000 1.054 135 G HN 0.714 nan 8.290 nan 0.000 0.579 136 K N 0.146 120.571 120.400 0.041 0.000 2.478 136 K HA 0.333 4.653 4.320 0.001 0.000 0.236 136 K C -0.797 175.835 176.600 0.053 0.000 1.021 136 K CA -0.697 55.630 56.287 0.066 0.000 1.010 136 K CB 0.277 32.809 32.500 0.053 0.000 1.331 136 K HN 0.271 nan 8.250 nan 0.000 0.470 137 F N 2.734 122.630 119.950 -0.091 0.000 2.604 137 F HA -0.030 4.497 4.527 0.000 0.000 0.390 137 F C 1.441 177.198 175.800 -0.072 0.000 1.053 137 F CA 2.369 60.273 58.000 -0.160 0.000 1.256 137 F CB 0.483 39.351 39.000 -0.221 0.000 0.996 137 F HN 0.898 nan 8.300 nan 0.000 0.564 138 G N 3.532 112.093 108.800 -0.398 0.000 2.179 138 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 138 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 138 G C 0.046 174.910 174.900 -0.059 0.000 0.977 138 G CA 0.151 45.144 45.100 -0.179 0.000 0.641 138 G HN 0.726 nan 8.290 nan 0.000 0.533 139 N N -0.728 117.948 118.700 -0.039 0.000 2.430 139 N HA 0.426 5.167 4.740 0.001 0.000 0.298 139 N C -0.541 174.989 175.510 0.034 0.000 1.130 139 N CA -0.671 52.394 53.050 0.026 0.000 0.894 139 N CB 1.338 39.853 38.487 0.047 0.000 1.209 139 N HN 0.166 nan 8.380 nan 0.000 0.503 140 Y N 1.871 122.164 120.300 -0.012 0.000 2.721 140 Y HA 0.031 4.581 4.550 0.000 0.000 0.329 140 Y C -0.361 175.539 175.900 0.000 0.000 1.211 140 Y CA 0.632 58.728 58.100 -0.005 0.000 1.512 140 Y CB 0.287 38.748 38.460 0.000 0.000 1.249 140 Y HN 0.367 nan 8.280 nan 0.000 0.549 141 M N 5.714 124.918 119.600 -0.660 0.000 2.465 141 M HA 0.233 4.714 4.480 0.001 0.000 0.316 141 M C -1.026 174.915 176.300 -0.598 0.000 1.121 141 M CA -0.708 54.337 55.300 -0.425 0.000 0.934 141 M CB 1.877 34.348 32.600 -0.214 0.000 1.692 141 M HN 0.704 nan 8.290 nan 0.000 0.444 142 N N 2.968 121.549 118.700 -0.200 0.000 2.437 142 N HA 0.550 5.290 4.740 0.001 0.000 0.259 142 N C -1.694 173.795 175.510 -0.036 0.000 0.983 142 N CA -0.333 52.678 53.050 -0.065 0.000 0.937 142 N CB 0.760 39.301 38.487 0.090 0.000 1.122 142 N HN 0.541 nan 8.380 nan 0.000 0.499 143 I N 1.785 122.339 120.570 -0.025 0.000 2.420 143 I HA 0.226 4.396 4.170 0.001 0.000 0.282 143 I C -0.471 175.663 176.117 0.027 0.000 1.019 143 I CA -0.827 60.477 61.300 0.007 0.000 1.130 143 I CB 1.382 39.401 38.000 0.031 0.000 1.262 143 I HN 0.424 nan 8.210 nan 0.000 0.454 144 D N 6.569 126.982 120.400 0.022 0.000 2.325 144 D HA 0.287 4.927 4.640 0.001 0.000 0.251 144 D C -0.859 175.456 176.300 0.025 0.000 1.196 144 D CA 0.032 54.047 54.000 0.024 0.000 0.866 144 D CB 1.713 42.525 40.800 0.019 0.000 1.101 144 D HN 0.149 nan 8.370 nan 0.000 0.476 145 V N 3.375 123.311 119.914 0.036 0.000 2.540 145 V HA 0.252 4.372 4.120 0.001 0.000 0.302 145 V C 0.375 176.487 176.094 0.031 0.000 1.035 145 V CA -0.724 61.600 62.300 0.040 0.000 0.873 145 V CB 2.075 33.946 31.823 0.079 0.000 0.992 145 V HN 0.481 nan 8.190 nan 0.000 0.428 146 T N 4.583 119.149 114.554 0.021 0.000 3.005 146 T HA 0.260 4.610 4.350 0.001 0.000 0.323 146 T C 0.231 174.944 174.700 0.022 0.000 1.131 146 T CA -0.331 61.780 62.100 0.017 0.000 0.977 146 T CB -0.527 68.346 68.868 0.008 0.000 1.055 146 T HN 0.575 nan 8.240 nan 0.000 0.562 147 N N 3.219 121.934 118.700 0.026 0.000 2.483 147 N HA 0.048 4.788 4.740 0.001 0.000 0.264 147 N C -0.569 174.950 175.510 0.014 0.000 1.197 147 N CA 0.024 53.089 53.050 0.025 0.000 0.927 147 N CB 0.925 39.429 38.487 0.028 0.000 1.065 147 N HN 0.506 nan 8.380 nan 0.000 0.461 148 D N 1.186 121.589 120.400 0.006 0.000 2.460 148 D HA 0.432 5.072 4.640 0.001 0.000 0.232 148 D C 0.798 177.079 176.300 -0.032 0.000 1.079 148 D CA -0.186 53.813 54.000 -0.002 0.000 0.864 148 D CB 0.194 41.007 40.800 0.021 0.000 1.048 148 D HN 0.765 nan 8.370 nan 0.000 0.523 149 G N 4.436 113.224 108.800 -0.020 0.000 3.246 149 G HA2 -0.139 3.821 3.960 0.001 0.000 0.196 149 G HA3 -0.139 3.821 3.960 0.001 0.000 0.196 149 G C -1.786 173.112 174.900 -0.002 0.000 2.019 149 G CA -0.177 44.909 45.100 -0.024 0.000 1.385 149 G HN 0.596 nan 8.290 nan 0.000 0.484 150 P HA 0.697 nan 4.420 nan 0.000 0.276 150 P C -1.036 176.277 177.300 0.021 0.000 1.252 150 P CA -0.270 62.834 63.100 0.007 0.000 0.802 150 P CB 1.902 33.610 31.700 0.014 0.000 1.035 151 V N 1.049 120.972 119.914 0.015 0.000 2.443 151 V HA 0.349 4.469 4.120 0.001 0.000 0.293 151 V C -0.269 175.850 176.094 0.042 0.000 1.021 151 V CA -0.276 62.058 62.300 0.056 0.000 0.848 151 V CB 1.733 33.580 31.823 0.039 0.000 0.998 151 V HN 0.703 nan 8.190 nan 0.000 0.424 152 T N 6.304 120.890 114.554 0.054 0.000 2.840 152 T HA 0.623 4.973 4.350 0.001 0.000 0.287 152 T C -0.601 174.130 174.700 0.052 0.000 0.991 152 T CA -0.348 61.784 62.100 0.054 0.000 0.964 152 T CB 1.232 70.128 68.868 0.046 0.000 0.954 152 T HN 0.269 nan 8.240 nan 0.000 0.438 153 I N 3.253 123.861 120.570 0.063 0.000 2.474 153 I HA 0.435 4.606 4.170 0.001 0.000 0.294 153 I C -0.742 175.450 176.117 0.126 0.000 1.005 153 I CA -1.144 60.190 61.300 0.058 0.000 1.113 153 I CB 1.728 39.736 38.000 0.015 0.000 1.289 153 I HN 0.701 nan 8.210 nan 0.000 0.436 154 Y N 6.480 126.776 120.300 -0.006 0.000 2.393 154 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 154 Y C -0.982 174.926 175.900 0.014 0.000 0.988 154 Y CA -0.613 57.487 58.100 0.001 0.000 1.078 154 Y CB 1.620 40.068 38.460 -0.021 0.000 1.203 154 Y HN 0.423 nan 8.280 nan 0.000 0.453 155 I N 5.626 125.769 120.570 -0.711 0.000 2.569 155 I HA 0.258 4.428 4.170 0.001 0.000 0.290 155 I C -1.545 174.128 176.117 -0.740 0.000 1.088 155 I CA -0.756 60.247 61.300 -0.495 0.000 1.047 155 I CB 1.985 39.913 38.000 -0.120 0.000 1.237 155 I HN 0.552 nan 8.210 nan 0.000 0.421 156 D N 3.678 123.811 120.400 -0.445 0.000 2.481 156 D HA 0.189 4.830 4.640 0.001 0.000 0.246 156 D C 1.030 177.277 176.300 -0.089 0.000 1.109 156 D CA -0.343 53.520 54.000 -0.227 0.000 0.845 156 D CB 1.823 42.597 40.800 -0.043 0.000 1.160 156 D HN 0.675 nan 8.370 nan 0.000 0.534 157 T N 0.292 114.821 114.554 -0.041 0.000 2.962 157 T HA -0.126 4.224 4.350 0.001 0.000 0.270 157 T C 1.456 176.165 174.700 0.015 0.000 1.088 157 T CA 1.038 63.096 62.100 -0.069 0.000 1.127 157 T CB -0.399 68.480 68.868 0.017 0.000 0.883 157 T HN 0.534 nan 8.240 nan 0.000 0.493 158 H N 0.820 119.833 119.070 -0.095 0.000 2.524 158 H HA 0.011 4.568 4.556 0.001 0.000 0.282 158 H C 0.955 176.233 175.328 -0.083 0.000 1.016 158 H CA 0.797 56.790 56.048 -0.092 0.000 1.270 158 H CB 0.150 29.865 29.762 -0.078 0.000 1.394 158 H HN 0.409 nan 8.280 nan 0.000 0.568 159 D N 0.413 120.835 120.400 0.037 0.000 2.340 159 D HA 0.101 4.741 4.640 0.001 0.000 0.220 159 D C -0.094 176.163 176.300 -0.073 0.000 1.039 159 D CA 0.354 54.350 54.000 -0.007 0.000 0.866 159 D CB 0.414 41.224 40.800 0.016 0.000 0.913 159 D HN 0.216 nan 8.370 nan 0.000 0.523 160 I N 0.684 121.165 120.570 -0.148 0.000 2.474 160 I HA 0.129 4.300 4.170 0.001 0.000 0.294 160 I C 0.125 176.128 176.117 -0.190 0.000 1.005 160 I CA -0.874 60.289 61.300 -0.228 0.000 1.113 160 I CB 1.655 39.343 38.000 -0.520 0.000 1.289 160 I HN -0.310 nan 8.210 nan 0.000 0.436 161 N N 5.919 124.538 118.700 -0.135 0.000 2.399 161 N HA 0.164 4.904 4.740 0.001 0.000 0.259 161 N C 0.302 175.752 175.510 -0.100 0.000 1.160 161 N CA 0.319 53.310 53.050 -0.098 0.000 0.946 161 N CB 0.559 39.011 38.487 -0.058 0.000 1.156 161 N HN 0.579 nan 8.380 nan 0.000 0.489 162 L N 1.866 123.030 121.223 -0.098 0.000 2.591 162 L HA 0.132 4.472 4.340 0.001 0.000 0.228 162 L C 0.711 177.571 176.870 -0.017 0.000 1.133 162 L CA -0.005 54.796 54.840 -0.065 0.000 0.880 162 L CB -0.291 41.727 42.059 -0.067 0.000 1.033 162 L HN 0.434 nan 8.230 nan 0.000 0.450 163 N N 0.000 118.688 118.700 -0.019 0.000 1.763 163 N HA 0.000 4.740 4.740 0.001 0.000 0.220 163 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 163 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667