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 3bsz_1_D DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.606 176.600 0.010 0.000 1.382 7 E CA 0.000 56.404 56.400 0.007 0.000 0.976 7 E CB 0.000 29.701 29.700 0.002 0.000 0.812 8 S N -0.967 114.736 115.700 0.004 0.000 4.116 8 S HA -0.167 4.303 4.470 -0.000 0.000 0.623 8 S C -0.710 173.891 174.600 0.002 0.000 1.933 8 S CA 1.509 59.713 58.200 0.006 0.000 4.224 8 S CB -1.303 61.906 63.200 0.016 0.000 0.208 8 S HN 0.462 nan 8.310 nan 0.000 0.527 9 K N 1.416 121.825 120.400 0.014 0.000 2.328 9 K HA 0.532 4.852 4.320 -0.000 0.000 0.246 9 K C -0.451 176.168 176.600 0.032 0.000 0.955 9 K CA -0.577 55.718 56.287 0.014 0.000 0.817 9 K CB 1.295 33.804 32.500 0.014 0.000 1.208 9 K HN 0.857 nan 8.250 nan 0.000 0.432 10 C N 2.114 121.430 119.300 0.026 0.000 2.540 10 C HA 0.212 4.672 4.460 -0.000 0.000 0.377 10 C C -0.233 174.792 174.990 0.059 0.000 1.274 10 C CA -1.309 57.730 59.018 0.036 0.000 1.718 10 C CB -0.382 27.376 27.740 0.030 0.000 2.391 10 C HN 0.627 nan 8.230 nan 0.000 0.565 11 P HA -0.136 nan 4.420 nan 0.000 0.213 11 P C 0.349 177.754 177.300 0.176 0.000 1.170 11 P CA 1.336 64.560 63.100 0.207 0.000 0.898 11 P CB 0.219 32.142 31.700 0.371 0.000 0.787 12 L N 0.452 121.622 121.223 -0.088 0.000 2.329 12 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 12 L C -0.395 176.408 176.870 -0.112 0.000 1.014 12 L CA -1.027 53.718 54.840 -0.158 0.000 0.814 12 L CB 1.296 42.933 42.059 -0.703 0.000 1.257 12 L HN 0.015 nan 8.230 nan 0.000 0.424 13 M N 3.943 123.516 119.600 -0.044 0.000 2.520 13 M HA 0.782 5.262 4.480 -0.000 0.000 0.283 13 M C -1.717 174.551 176.300 -0.052 0.000 1.237 13 M CA -0.864 54.408 55.300 -0.045 0.000 0.885 13 M CB 2.033 34.624 32.600 -0.014 0.000 1.727 13 M HN 0.254 nan 8.290 nan 0.000 0.468 14 V N 1.125 120.997 119.914 -0.069 0.000 2.864 14 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 14 V C -0.734 175.307 176.094 -0.088 0.000 1.073 14 V CA -0.659 61.592 62.300 -0.082 0.000 0.956 14 V CB 2.286 34.047 31.823 -0.103 0.000 1.023 14 V HN 0.860 nan 8.190 nan 0.000 0.435 15 K N 1.707 122.051 120.400 -0.094 0.000 2.513 15 K HA 0.756 5.076 4.320 -0.000 0.000 0.251 15 K C -2.133 174.394 176.600 -0.122 0.000 0.939 15 K CA -0.422 55.807 56.287 -0.097 0.000 0.793 15 K CB 2.367 34.825 32.500 -0.070 0.000 1.241 15 K HN 0.462 nan 8.250 nan 0.000 0.431 16 V N 5.187 125.007 119.914 -0.155 0.000 2.531 16 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 16 V C -0.835 175.137 176.094 -0.204 0.000 1.034 16 V CA -0.968 61.209 62.300 -0.205 0.000 0.865 16 V CB 1.641 33.289 31.823 -0.293 0.000 0.995 16 V HN 0.602 nan 8.190 nan 0.000 0.424 17 L N 3.450 124.570 121.223 -0.173 0.000 2.346 17 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 17 L C 0.019 176.804 176.870 -0.140 0.000 1.007 17 L CA -0.171 54.591 54.840 -0.130 0.000 0.818 17 L CB 1.868 43.891 42.059 -0.060 0.000 1.284 17 L HN 0.671 nan 8.230 nan 0.000 0.424 18 D N 2.280 122.625 120.400 -0.093 0.000 2.468 18 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 18 D C 0.960 177.340 176.300 0.134 0.000 1.155 18 D CA -0.091 53.911 54.000 0.004 0.000 0.924 18 D CB 1.442 42.307 40.800 0.109 0.000 1.029 18 D HN 0.650 nan 8.370 nan 0.000 0.515 19 A N 3.566 126.481 122.820 0.158 0.000 1.948 19 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 19 A C 2.298 179.997 177.584 0.191 0.000 1.177 19 A CA 1.256 53.390 52.037 0.161 0.000 0.636 19 A CB -0.491 18.610 19.000 0.169 0.000 0.815 19 A HN 0.496 nan 8.150 nan 0.000 0.449 20 V N -0.211 119.884 119.914 0.302 0.000 2.231 20 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 20 V C 2.456 178.653 176.094 0.172 0.000 1.054 20 V CA 2.532 64.975 62.300 0.240 0.000 1.015 20 V CB -0.577 31.431 31.823 0.309 0.000 0.638 20 V HN 0.633 nan 8.190 nan 0.000 0.444 21 R N -0.393 120.225 120.500 0.196 0.000 2.334 21 R HA 0.290 4.630 4.340 -0.000 0.000 0.216 21 R C 1.247 177.606 176.300 0.097 0.000 0.905 21 R CA 0.598 56.778 56.100 0.133 0.000 1.064 21 R CB 0.221 30.608 30.300 0.144 0.000 1.046 21 R HN 0.571 nan 8.270 nan 0.000 0.508 22 G N 2.034 110.891 108.800 0.094 0.000 2.350 22 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.298 22 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.298 22 G C -0.246 174.685 174.900 0.052 0.000 1.037 22 G CA 0.654 45.792 45.100 0.063 0.000 1.074 22 G HN 0.421 nan 8.290 nan 0.000 0.511 23 S N -1.643 114.091 115.700 0.057 0.000 2.570 23 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 23 S C -3.143 171.474 174.600 0.028 0.000 1.149 23 S CA -1.534 56.693 58.200 0.044 0.000 0.837 23 S CB 2.817 66.053 63.200 0.060 0.000 1.124 23 S HN 0.115 nan 8.310 nan 0.000 0.465 24 P HA 0.463 nan 4.420 nan 0.000 0.272 24 P C -1.067 176.211 177.300 -0.036 0.000 1.230 24 P CA -0.303 62.776 63.100 -0.036 0.000 0.788 24 P CB 0.339 32.017 31.700 -0.037 0.000 0.949 25 A N 3.088 125.812 122.820 -0.160 0.000 2.269 25 A HA 0.545 4.865 4.320 -0.000 0.000 0.302 25 A C 0.185 177.666 177.584 -0.172 0.000 1.266 25 A CA -0.575 51.298 52.037 -0.275 0.000 0.894 25 A CB -0.710 17.691 19.000 -0.998 0.000 1.147 25 A HN 0.654 nan 8.150 nan 0.000 0.537 26 I N 0.512 121.106 120.570 0.041 0.000 2.577 26 I HA 0.651 4.821 4.170 -0.000 0.000 0.305 26 I C 0.339 176.477 176.117 0.035 0.000 0.986 26 I CA -0.575 60.729 61.300 0.007 0.000 1.189 26 I CB 1.421 39.434 38.000 0.021 0.000 1.355 26 I HN 0.733 nan 8.210 nan 0.000 0.476 27 N N 2.859 121.544 118.700 -0.025 0.000 2.758 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 27 N C -1.354 174.140 175.510 -0.028 0.000 1.076 27 N CA 0.774 53.809 53.050 -0.025 0.000 0.696 27 N CB -0.921 37.569 38.487 0.005 0.000 0.979 27 N HN 0.502 nan 8.380 nan 0.000 0.550 28 V N 0.692 120.547 119.914 -0.098 0.000 2.407 28 V HA 0.715 4.835 4.120 -0.000 0.000 0.278 28 V C 1.088 177.081 176.094 -0.168 0.000 1.037 28 V CA -0.392 61.820 62.300 -0.146 0.000 0.900 28 V CB 1.129 32.762 31.823 -0.317 0.000 0.983 28 V HN 0.467 nan 8.190 nan 0.000 0.459 29 A N 5.465 128.197 122.820 -0.148 0.000 2.462 29 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 29 A C -0.264 177.146 177.584 -0.288 0.000 1.076 29 A CA -0.062 51.847 52.037 -0.213 0.000 0.773 29 A CB 0.307 19.221 19.000 -0.144 0.000 1.010 29 A HN 0.767 nan 8.150 nan 0.000 0.493 30 V N 3.273 122.930 119.914 -0.428 0.000 2.789 30 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 30 V C -0.737 175.015 176.094 -0.570 0.000 1.073 30 V CA -0.704 61.368 62.300 -0.380 0.000 0.921 30 V CB 1.966 33.629 31.823 -0.267 0.000 1.009 30 V HN 0.944 nan 8.190 nan 0.000 0.426 31 H N 1.897 120.840 119.070 -0.212 0.000 2.934 31 H HA 0.595 5.151 4.556 -0.000 0.000 0.340 31 H C -1.276 173.727 175.328 -0.543 0.000 1.008 31 H CA -0.343 55.534 56.048 -0.285 0.000 1.317 31 H CB 2.275 31.888 29.762 -0.247 0.000 1.670 31 H HN 0.460 nan 8.280 nan 0.000 0.516 32 V N 5.145 124.950 119.914 -0.181 0.000 2.459 32 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 32 V C -0.119 176.044 176.094 0.115 0.000 1.029 32 V CA -0.589 61.626 62.300 -0.141 0.000 0.874 32 V CB 1.145 33.055 31.823 0.145 0.000 0.985 32 V HN 0.517 nan 8.190 nan 0.000 0.438 33 F N 2.381 122.389 119.950 0.097 0.000 2.631 33 F HA 0.726 5.253 4.527 -0.000 0.000 0.328 33 F C 0.180 175.921 175.800 -0.099 0.000 1.067 33 F CA -1.291 56.765 58.000 0.093 0.000 0.969 33 F CB 2.359 41.408 39.000 0.082 0.000 1.332 33 F HN 0.335 nan 8.300 nan 0.000 0.490 34 R N 1.817 122.361 120.500 0.073 0.000 2.476 34 R HA 0.265 4.605 4.340 -0.000 0.000 0.305 34 R C -1.025 175.192 176.300 -0.138 0.000 0.965 34 R CA -0.844 55.002 56.100 -0.425 0.000 0.867 34 R CB 1.721 31.654 30.300 -0.611 0.000 1.176 34 R HN 0.693 nan 8.270 nan 0.000 0.447 35 K N 3.250 123.567 120.400 -0.137 0.000 2.430 35 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 35 K C -0.657 175.904 176.600 -0.065 0.000 1.063 35 K CA 0.199 56.516 56.287 0.050 0.000 1.071 35 K CB 0.570 33.098 32.500 0.047 0.000 0.899 35 K HN 0.629 nan 8.250 nan 0.000 0.473 36 A N 3.773 126.571 122.820 -0.037 0.000 2.264 36 A HA 0.513 4.833 4.320 -0.000 0.000 0.304 36 A C 1.180 178.730 177.584 -0.056 0.000 1.100 36 A CA 0.104 52.109 52.037 -0.054 0.000 0.839 36 A CB 0.833 19.806 19.000 -0.045 0.000 1.121 36 A HN 0.922 nan 8.150 nan 0.000 0.496 37 A N 0.041 122.833 122.820 -0.046 0.000 1.997 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 37 A C 1.485 179.041 177.584 -0.047 0.000 1.172 37 A CA 2.390 54.403 52.037 -0.040 0.000 0.645 37 A CB -0.682 18.300 19.000 -0.030 0.000 0.813 37 A HN 0.838 nan 8.150 nan 0.000 0.454 38 D N -1.926 118.439 120.400 -0.058 0.000 2.178 38 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 38 D C 0.895 177.143 176.300 -0.087 0.000 0.992 38 D CA 1.637 55.596 54.000 -0.068 0.000 0.895 38 D CB -0.085 40.670 40.800 -0.075 0.000 1.031 38 D HN 0.561 nan 8.370 nan 0.000 0.453 39 D N -1.544 118.781 120.400 -0.124 0.000 3.691 39 D HA -0.064 4.576 4.640 -0.000 0.000 0.377 39 D C -1.030 175.088 176.300 -0.303 0.000 0.761 39 D CA 0.222 54.123 54.000 -0.165 0.000 0.869 39 D CB -0.007 40.709 40.800 -0.140 0.000 1.713 39 D HN 0.206 nan 8.370 nan 0.000 0.229 40 T N -2.508 111.855 114.554 -0.318 0.000 2.924 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 40 T C -0.482 173.998 174.700 -0.367 0.000 1.045 40 T CA -0.817 60.971 62.100 -0.519 0.000 1.015 40 T CB 0.956 69.598 68.868 -0.376 0.000 1.103 40 T HN 0.077 nan 8.240 nan 0.000 0.496 41 W N 3.025 124.286 121.300 -0.066 0.000 2.430 41 W HA 0.260 4.920 4.660 0.000 0.000 0.380 41 W C 0.394 176.794 176.519 -0.198 0.000 1.045 41 W CA -0.956 56.355 57.345 -0.058 0.000 1.547 41 W CB -1.024 28.516 29.460 0.133 0.000 1.554 41 W HN 0.843 nan 8.180 nan 0.000 0.378 42 E N 2.731 122.951 120.200 0.033 0.000 2.366 42 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 42 E C -2.250 174.358 176.600 0.015 0.000 1.015 42 E CA -2.019 54.358 56.400 -0.037 0.000 0.906 42 E CB 0.160 29.859 29.700 -0.003 0.000 0.979 42 E HN 0.026 nan 8.360 nan 0.000 0.443 43 P HA -0.158 nan 4.420 nan 0.000 0.261 43 P C -1.048 176.430 177.300 0.298 0.000 1.165 43 P CA 0.574 63.698 63.100 0.040 0.000 0.759 43 P CB 0.175 31.837 31.700 -0.062 0.000 0.772 44 F N 3.169 123.293 119.950 0.290 0.000 2.699 44 F HA 0.573 5.100 4.527 -0.000 0.000 0.295 44 F C 0.223 176.127 175.800 0.174 0.000 1.052 44 F CA 0.617 58.748 58.000 0.219 0.000 1.239 44 F CB 0.614 39.778 39.000 0.272 0.000 1.018 44 F HN 0.409 nan 8.300 nan 0.000 0.627 45 A N -0.310 122.655 122.820 0.242 0.000 2.569 45 A HA 0.579 4.899 4.320 -0.000 0.000 0.292 45 A C -1.051 176.643 177.584 0.183 0.000 1.032 45 A CA 0.025 52.108 52.037 0.076 0.000 0.669 45 A CB 0.279 19.248 19.000 -0.052 0.000 1.290 45 A HN 0.507 nan 8.150 nan 0.000 0.422 46 S N -0.412 115.341 115.700 0.089 0.000 2.705 46 S HA 1.018 5.488 4.470 -0.000 0.000 0.280 46 S C -0.056 174.481 174.600 -0.105 0.000 1.174 46 S CA 0.478 58.695 58.200 0.029 0.000 0.823 46 S CB 1.279 64.614 63.200 0.225 0.000 1.162 46 S HN 2.854 nan 8.310 nan 0.000 0.487 47 G N 0.246 108.919 108.800 -0.213 0.000 2.317 47 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 47 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 47 G C -2.372 172.408 174.900 -0.200 0.000 1.287 47 G CA -0.882 44.114 45.100 -0.173 0.000 0.850 47 G HN 0.762 nan 8.290 nan 0.000 0.515 48 K N 0.130 120.430 120.400 -0.166 0.000 2.469 48 K HA 0.597 4.917 4.320 -0.000 0.000 0.254 48 K C -0.300 176.207 176.600 -0.155 0.000 0.939 48 K CA -0.700 55.496 56.287 -0.151 0.000 0.812 48 K CB 2.211 34.646 32.500 -0.108 0.000 1.301 48 K HN 0.819 nan 8.250 nan 0.000 0.433 49 T N -0.733 113.731 114.554 -0.150 0.000 2.817 49 T HA 0.045 4.395 4.350 -0.000 0.000 0.295 49 T C 0.596 175.228 174.700 -0.114 0.000 0.958 49 T CA -0.431 61.582 62.100 -0.145 0.000 1.157 49 T CB 0.900 69.670 68.868 -0.164 0.000 0.898 49 T HN 0.457 nan 8.240 nan 0.000 0.536 50 S N 2.072 117.703 115.700 -0.116 0.000 2.596 50 S HA 0.093 4.563 4.470 -0.000 0.000 0.260 50 S C 1.357 175.926 174.600 -0.052 0.000 1.336 50 S CA -0.381 57.770 58.200 -0.083 0.000 0.993 50 S CB 0.352 63.504 63.200 -0.082 0.000 0.923 50 S HN 0.813 nan 8.310 nan 0.000 0.567 51 E N 1.366 121.548 120.200 -0.029 0.000 2.219 51 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 51 E C 1.954 178.544 176.600 -0.016 0.000 0.998 51 E CA 1.583 57.973 56.400 -0.015 0.000 0.818 51 E CB -0.238 29.459 29.700 -0.004 0.000 0.741 51 E HN 0.543 nan 8.360 nan 0.000 0.477 52 S N -1.020 114.671 115.700 -0.015 0.000 2.555 52 S HA 0.076 4.545 4.470 -0.000 0.000 0.230 52 S C 1.478 176.059 174.600 -0.032 0.000 0.978 52 S CA 0.629 58.822 58.200 -0.012 0.000 0.934 52 S CB 0.059 63.263 63.200 0.007 0.000 0.766 52 S HN 0.508 nan 8.310 nan 0.000 0.533 53 G N 2.058 110.827 108.800 -0.052 0.000 2.143 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 53 G C -0.144 174.699 174.900 -0.096 0.000 0.991 53 G CA 0.544 45.594 45.100 -0.083 0.000 0.689 53 G HN 0.658 nan 8.290 nan 0.000 0.522 54 E N -1.310 118.842 120.200 -0.079 0.000 2.428 54 E HA 0.823 5.173 4.350 -0.000 0.000 0.259 54 E C -0.698 175.836 176.600 -0.109 0.000 0.930 54 E CA -1.397 54.956 56.400 -0.079 0.000 0.823 54 E CB 1.876 31.556 29.700 -0.034 0.000 1.403 54 E HN 0.404 nan 8.360 nan 0.000 0.415 55 L N 2.420 123.577 121.223 -0.110 0.000 2.514 55 L HA 0.281 4.621 4.340 -0.000 0.000 0.257 55 L C -1.161 175.635 176.870 -0.124 0.000 1.101 55 L CA -0.714 54.024 54.840 -0.170 0.000 0.911 55 L CB 0.643 42.602 42.059 -0.166 0.000 1.162 55 L HN 0.717 nan 8.230 nan 0.000 0.477 56 H N 1.791 120.823 119.070 -0.062 0.000 2.607 56 H HA 0.602 5.158 4.556 -0.000 0.000 0.367 56 H C 0.839 176.134 175.328 -0.055 0.000 1.181 56 H CA -0.121 55.895 56.048 -0.054 0.000 1.402 56 H CB 1.227 30.963 29.762 -0.042 0.000 1.474 56 H HN 0.596 nan 8.280 nan 0.000 0.596 57 G N 1.463 110.383 108.800 0.201 0.000 2.256 57 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 57 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 57 G C 0.496 175.394 174.900 -0.003 0.000 1.076 57 G CA 0.415 45.586 45.100 0.119 0.000 0.882 57 G HN 0.655 nan 8.290 nan 0.000 0.497 58 L N -0.951 120.244 121.223 -0.047 0.000 1.910 58 L HA 0.109 4.449 4.340 -0.000 0.000 0.221 58 L C 2.036 178.845 176.870 -0.101 0.000 1.084 58 L CA 2.322 57.106 54.840 -0.092 0.000 0.779 58 L CB -0.477 41.506 42.059 -0.127 0.000 0.888 58 L HN 0.497 nan 8.230 nan 0.000 0.432 59 T N -2.013 112.471 114.554 -0.116 0.000 2.927 59 T HA 0.360 4.709 4.350 -0.000 0.000 0.286 59 T C -0.096 174.597 174.700 -0.010 0.000 1.040 59 T CA -0.291 61.756 62.100 -0.088 0.000 1.010 59 T CB 1.401 70.265 68.868 -0.006 0.000 1.177 59 T HN 0.444 nan 8.240 nan 0.000 0.546 60 T N -0.366 114.214 114.554 0.043 0.000 2.770 60 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 60 T C 0.951 175.742 174.700 0.152 0.000 0.981 60 T CA -0.310 61.836 62.100 0.076 0.000 0.955 60 T CB 0.424 69.329 68.868 0.060 0.000 1.060 60 T HN 0.763 nan 8.240 nan 0.000 0.531 61 E N 0.124 120.403 120.200 0.132 0.000 2.382 61 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 61 E C 0.839 177.536 176.600 0.161 0.000 1.125 61 E CA 0.229 56.726 56.400 0.163 0.000 0.929 61 E CB -0.341 29.426 29.700 0.112 0.000 1.053 61 E HN 0.896 nan 8.360 nan 0.000 0.475 62 E N 0.148 120.457 120.200 0.182 0.000 2.629 62 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 62 E C 1.256 177.973 176.600 0.195 0.000 0.977 62 E CA -0.080 56.411 56.400 0.152 0.000 1.663 62 E CB -0.550 29.212 29.700 0.103 0.000 2.258 62 E HN 0.212 nan 8.360 nan 0.000 1.079 63 E N 1.112 121.453 120.200 0.235 0.000 2.150 63 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 63 E C 0.514 177.425 176.600 0.518 0.000 0.985 63 E CA 0.690 57.265 56.400 0.290 0.000 0.814 63 E CB -0.209 29.615 29.700 0.206 0.000 0.752 63 E HN 0.081 nan 8.360 nan 0.000 0.466 64 F N 3.752 123.907 119.950 0.342 0.000 2.626 64 F HA 0.016 4.543 4.527 -0.000 0.000 0.368 64 F C 0.803 176.674 175.800 0.119 0.000 1.227 64 F CA -1.212 56.953 58.000 0.274 0.000 1.302 64 F CB -1.048 38.015 39.000 0.104 0.000 1.733 64 F HN -0.262 nan 8.300 nan 0.000 0.672 65 V N 1.398 121.449 119.914 0.228 0.000 4.133 65 V HA -0.016 4.104 4.120 -0.000 0.000 0.282 65 V C 0.505 176.547 176.094 -0.087 0.000 0.965 65 V CA -0.322 62.019 62.300 0.069 0.000 0.988 65 V CB -0.013 31.878 31.823 0.113 0.000 1.195 65 V HN 0.558 nan 8.190 nan 0.000 0.445 66 E N 0.015 120.192 120.200 -0.039 0.000 2.133 66 E HA 0.593 4.943 4.350 -0.000 0.000 0.274 66 E C -0.196 176.395 176.600 -0.016 0.000 0.930 66 E CA 0.213 56.578 56.400 -0.059 0.000 0.770 66 E CB 0.792 30.468 29.700 -0.041 0.000 1.104 66 E HN 1.307 nan 8.360 nan 0.000 0.403 67 G N 3.442 112.256 108.800 0.023 0.000 2.324 67 G HA2 0.135 4.095 3.960 -0.000 0.000 0.293 67 G HA3 0.135 4.095 3.960 -0.000 0.000 0.293 67 G C -1.283 173.560 174.900 -0.095 0.000 1.297 67 G CA -0.907 44.148 45.100 -0.074 0.000 0.853 67 G HN 0.399 nan 8.290 nan 0.000 0.535 68 I N 0.419 120.841 120.570 -0.246 0.000 2.519 68 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 68 I C -0.442 175.331 176.117 -0.574 0.000 1.047 68 I CA -0.394 60.761 61.300 -0.243 0.000 1.381 68 I CB 0.362 38.280 38.000 -0.136 0.000 1.417 68 I HN 0.420 nan 8.210 nan 0.000 0.540 69 Y N 3.818 123.766 120.300 -0.586 0.000 2.545 69 Y HA 0.487 5.037 4.550 -0.000 0.000 0.348 69 Y C 0.102 175.524 175.900 -0.796 0.000 1.002 69 Y CA -0.992 56.687 58.100 -0.702 0.000 1.039 69 Y CB 1.958 39.907 38.460 -0.852 0.000 1.271 69 Y HN 0.392 nan 8.280 nan 0.000 0.467 70 K N 1.906 122.041 120.400 -0.440 0.000 2.507 70 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 70 K C -2.161 174.197 176.600 -0.404 0.000 0.943 70 K CA -0.564 55.440 56.287 -0.472 0.000 0.808 70 K CB 1.476 33.523 32.500 -0.755 0.000 1.142 70 K HN 0.532 nan 8.250 nan 0.000 0.426 71 V N 3.611 123.401 119.914 -0.207 0.000 2.370 71 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 71 V C -0.414 175.547 176.094 -0.221 0.000 1.023 71 V CA -0.684 61.508 62.300 -0.180 0.000 0.857 71 V CB 1.230 33.056 31.823 0.006 0.000 0.985 71 V HN 0.825 nan 8.190 nan 0.000 0.443 72 E N 4.382 124.401 120.200 -0.302 0.000 2.102 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.263 72 E C -1.242 175.266 176.600 -0.153 0.000 0.894 72 E CA -0.695 55.576 56.400 -0.216 0.000 0.746 72 E CB 0.990 30.489 29.700 -0.335 0.000 1.129 72 E HN 0.582 nan 8.360 nan 0.000 0.416 73 I N 4.016 124.501 120.570 -0.142 0.000 2.312 73 I HA 0.049 4.218 4.170 -0.000 0.000 0.291 73 I C 0.411 176.452 176.117 -0.127 0.000 1.031 73 I CA -0.342 60.848 61.300 -0.184 0.000 1.293 73 I CB 1.181 39.020 38.000 -0.268 0.000 1.403 73 I HN 0.457 nan 8.210 nan 0.000 0.484 74 D N 4.775 125.115 120.400 -0.100 0.000 2.745 74 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 74 D C 1.567 177.827 176.300 -0.068 0.000 1.088 74 D CA 0.199 54.184 54.000 -0.026 0.000 1.054 74 D CB 0.230 41.030 40.800 -0.001 0.000 1.132 74 D HN 0.706 nan 8.370 nan 0.000 0.464 75 T N -1.394 113.084 114.554 -0.127 0.000 2.977 75 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 75 T C 1.689 176.381 174.700 -0.013 0.000 1.105 75 T CA 0.875 62.855 62.100 -0.199 0.000 1.116 75 T CB 0.112 68.816 68.868 -0.274 0.000 0.878 75 T HN 0.214 nan 8.240 nan 0.000 0.509 76 K N 1.391 121.833 120.400 0.070 0.000 1.963 76 K HA -0.140 4.180 4.320 -0.000 0.000 0.216 76 K C 2.831 179.526 176.600 0.157 0.000 1.045 76 K CA 1.800 58.171 56.287 0.140 0.000 0.954 76 K CB -0.534 32.038 32.500 0.119 0.000 0.732 76 K HN 0.541 nan 8.250 nan 0.000 0.442 77 S N 0.143 115.912 115.700 0.115 0.000 2.392 77 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 77 S C 2.015 176.689 174.600 0.122 0.000 1.041 77 S CA 1.591 59.854 58.200 0.104 0.000 1.026 77 S CB -1.004 62.241 63.200 0.076 0.000 0.845 77 S HN 0.480 nan 8.310 nan 0.000 0.465 78 Y N 1.349 121.636 120.300 -0.021 0.000 2.014 78 Y HA -0.222 4.327 4.550 -0.000 0.000 0.270 78 Y C 2.267 178.224 175.900 0.096 0.000 1.145 78 Y CA 1.624 59.682 58.100 -0.070 0.000 1.106 78 Y CB -1.029 37.257 38.460 -0.290 0.000 0.968 78 Y HN 0.296 nan 8.280 nan 0.000 0.484 79 W N 0.667 122.018 121.300 0.084 0.000 2.302 79 W HA -0.325 4.335 4.660 -0.000 0.000 0.320 79 W C 2.751 179.231 176.519 -0.065 0.000 1.241 79 W CA 1.344 58.679 57.345 -0.017 0.000 1.264 79 W CB -0.419 29.090 29.460 0.081 0.000 1.154 79 W HN 0.060 nan 8.180 nan 0.000 0.483 80 K N 0.417 120.977 120.400 0.267 0.000 2.089 80 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 80 K C 2.073 178.715 176.600 0.071 0.000 1.048 80 K CA 1.900 58.267 56.287 0.134 0.000 0.926 80 K CB -0.485 32.083 32.500 0.114 0.000 0.714 80 K HN 0.125 nan 8.250 nan 0.000 0.448 81 A N 1.062 123.904 122.820 0.037 0.000 1.917 81 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 81 A C 1.551 179.119 177.584 -0.027 0.000 1.182 81 A CA 1.485 53.511 52.037 -0.018 0.000 0.633 81 A CB -0.625 18.328 19.000 -0.078 0.000 0.819 81 A HN 0.366 nan 8.150 nan 0.000 0.448 82 L N -0.833 120.374 121.223 -0.027 0.000 2.862 82 L HA 0.339 4.678 4.340 -0.000 0.000 0.240 82 L C 1.340 178.214 176.870 0.007 0.000 1.283 82 L CA 0.167 55.000 54.840 -0.012 0.000 1.117 82 L CB -1.360 40.704 42.059 0.008 0.000 1.444 82 L HN 0.483 nan 8.230 nan 0.000 0.456 83 G N 1.133 109.941 108.800 0.012 0.000 2.244 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.274 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.274 83 G C 0.232 175.136 174.900 0.008 0.000 1.002 83 G CA 0.418 45.525 45.100 0.012 0.000 0.740 83 G HN 0.505 nan 8.290 nan 0.000 0.516 84 I N 0.853 121.429 120.570 0.009 0.000 2.378 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 84 I C 0.154 176.278 176.117 0.012 0.000 0.992 84 I CA -0.634 60.647 61.300 -0.032 0.000 1.154 84 I CB 1.982 39.877 38.000 -0.175 0.000 1.315 84 I HN -0.006 nan 8.210 nan 0.000 0.448 85 S N 8.194 123.911 115.700 0.028 0.000 2.400 85 S HA 0.287 4.757 4.470 -0.000 0.000 0.295 85 S C -2.027 172.582 174.600 0.016 0.000 1.113 85 S CA -0.951 57.286 58.200 0.063 0.000 1.064 85 S CB 0.206 63.463 63.200 0.095 0.000 0.990 85 S HN 0.455 nan 8.310 nan 0.000 0.502 86 P HA 0.299 nan 4.420 nan 0.000 0.279 86 P C 0.499 177.729 177.300 -0.116 0.000 1.276 86 P CA -0.702 62.332 63.100 -0.110 0.000 0.801 86 P CB 0.753 32.625 31.700 0.286 0.000 1.127 87 F N 0.659 120.358 119.950 -0.417 0.000 2.092 87 F HA 0.058 4.585 4.527 -0.000 0.000 0.286 87 F C 0.901 176.660 175.800 -0.068 0.000 1.116 87 F CA 0.885 58.726 58.000 -0.265 0.000 1.185 87 F CB -1.304 37.458 39.000 -0.396 0.000 1.034 87 F HN 0.243 nan 8.300 nan 0.000 0.479 88 H N 1.759 120.777 119.070 -0.086 0.000 2.964 88 H HA 0.089 4.645 4.556 -0.000 0.000 0.328 88 H C 1.174 176.423 175.328 -0.132 0.000 1.030 88 H CA 0.225 56.174 56.048 -0.165 0.000 1.445 88 H CB 0.090 29.910 29.762 0.097 0.000 1.449 88 H HN 0.245 nan 8.280 nan 0.000 0.581 89 E N 2.864 123.009 120.200 -0.090 0.000 2.472 89 E HA -0.077 4.273 4.350 -0.000 0.000 0.200 89 E C 0.290 176.961 176.600 0.118 0.000 1.046 89 E CA 0.811 57.216 56.400 0.009 0.000 0.871 89 E CB -0.141 29.576 29.700 0.028 0.000 0.806 89 E HN 0.881 nan 8.360 nan 0.000 0.533 90 H N -3.735 115.359 119.070 0.041 0.000 2.885 90 H HA 0.343 4.899 4.556 -0.000 0.000 0.243 90 H C -1.808 173.452 175.328 -0.113 0.000 1.369 90 H CA -0.497 55.523 56.048 -0.046 0.000 1.353 90 H CB 0.047 29.791 29.762 -0.031 0.000 1.815 90 H HN -0.092 nan 8.280 nan 0.000 0.444 91 A N 1.884 124.597 122.820 -0.178 0.000 2.330 91 A HA 0.556 4.876 4.320 -0.000 0.000 0.313 91 A C -0.169 177.342 177.584 -0.121 0.000 1.124 91 A CA -0.450 51.334 52.037 -0.422 0.000 0.774 91 A CB 1.434 19.710 19.000 -1.206 0.000 1.198 91 A HN 0.695 nan 8.150 nan 0.000 0.465 92 E N 1.251 121.460 120.200 0.015 0.000 2.299 92 E HA 0.671 5.021 4.350 -0.000 0.000 0.265 92 E C -1.334 175.297 176.600 0.050 0.000 0.911 92 E CA -0.892 55.513 56.400 0.008 0.000 0.789 92 E CB 1.664 31.358 29.700 -0.009 0.000 1.246 92 E HN 0.681 nan 8.360 nan 0.000 0.427 93 V N -0.587 119.357 119.914 0.051 0.000 2.482 93 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 93 V C -0.325 175.895 176.094 0.211 0.000 1.026 93 V CA -1.032 61.374 62.300 0.177 0.000 0.856 93 V CB 1.240 33.196 31.823 0.222 0.000 1.001 93 V HN 0.493 nan 8.190 nan 0.000 0.424 94 V N 6.561 126.573 119.914 0.163 0.000 2.370 94 V HA 0.793 4.913 4.120 -0.000 0.000 0.283 94 V C -0.270 175.940 176.094 0.193 0.000 1.023 94 V CA -0.220 62.089 62.300 0.015 0.000 0.857 94 V CB 0.879 32.678 31.823 -0.041 0.000 0.985 94 V HN 0.918 nan 8.190 nan 0.000 0.443 95 F N 1.289 121.271 119.950 0.054 0.000 2.754 95 F HA 0.823 5.350 4.527 -0.000 0.000 0.320 95 F C -0.385 175.473 175.800 0.096 0.000 1.156 95 F CA -1.089 56.961 58.000 0.082 0.000 0.950 95 F CB 1.515 40.579 39.000 0.107 0.000 1.388 95 F HN 0.177 nan 8.300 nan 0.000 0.485 96 T N 1.410 116.144 114.554 0.300 0.000 2.770 96 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 96 T C -0.319 174.532 174.700 0.251 0.000 0.988 96 T CA -0.314 61.892 62.100 0.176 0.000 0.957 96 T CB 1.190 70.135 68.868 0.128 0.000 0.930 96 T HN 0.961 nan 8.240 nan 0.000 0.443 97 A N 2.560 125.427 122.820 0.077 0.000 2.347 97 A HA 0.713 5.033 4.320 -0.000 0.000 0.301 97 A C 0.564 178.058 177.584 -0.150 0.000 1.163 97 A CA -1.091 50.843 52.037 -0.172 0.000 0.860 97 A CB 0.292 18.703 19.000 -0.981 0.000 1.367 97 A HN 0.941 nan 8.150 nan 0.000 0.461 98 N N 0.182 118.797 118.700 -0.142 0.000 2.666 98 N HA -0.285 4.455 4.740 -0.000 0.000 0.249 98 N C 0.413 175.904 175.510 -0.031 0.000 1.063 98 N CA 0.695 53.689 53.050 -0.095 0.000 0.750 98 N CB -0.465 37.863 38.487 -0.265 0.000 0.992 98 N HN 0.790 nan 8.380 nan 0.000 0.542 99 D N -0.630 119.784 120.400 0.022 0.000 2.097 99 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 99 D C 0.170 176.485 176.300 0.025 0.000 0.984 99 D CA 1.075 55.090 54.000 0.025 0.000 0.826 99 D CB -0.103 40.727 40.800 0.049 0.000 0.973 99 D HN 0.055 nan 8.370 nan 0.000 0.460 100 S N 0.130 115.852 115.700 0.037 0.000 2.566 100 S HA 0.578 5.048 4.470 -0.000 0.000 0.324 100 S C 0.428 175.044 174.600 0.027 0.000 1.081 100 S CA -0.318 57.898 58.200 0.027 0.000 1.105 100 S CB 1.338 64.553 63.200 0.026 0.000 0.981 100 S HN 0.719 nan 8.310 nan 0.000 0.464 101 G N 4.927 113.738 108.800 0.019 0.000 2.622 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.272 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.272 101 G C -3.161 171.756 174.900 0.028 0.000 1.308 101 G CA -0.673 44.438 45.100 0.019 0.000 0.919 101 G HN 0.518 nan 8.290 nan 0.000 0.565 102 P HA 0.580 nan 4.420 nan 0.000 0.305 102 P C -0.772 176.569 177.300 0.069 0.000 1.387 102 P CA -0.637 62.498 63.100 0.059 0.000 0.903 102 P CB 1.596 33.328 31.700 0.053 0.000 0.979 103 R N 1.727 122.307 120.500 0.133 0.000 2.732 103 R HA 0.516 4.856 4.340 -0.000 0.000 0.278 103 R C 0.359 176.676 176.300 0.029 0.000 0.976 103 R CA -0.901 55.185 56.100 -0.023 0.000 0.963 103 R CB 2.116 32.257 30.300 -0.265 0.000 1.150 103 R HN 0.362 nan 8.270 nan 0.000 0.478 104 R N 2.668 123.103 120.500 -0.108 0.000 2.296 104 R HA 0.157 4.497 4.340 -0.000 0.000 0.327 104 R C -1.038 175.192 176.300 -0.116 0.000 1.137 104 R CA -0.206 55.895 56.100 0.000 0.000 1.020 104 R CB 0.172 30.461 30.300 -0.018 0.000 1.110 104 R HN 0.547 nan 8.270 nan 0.000 0.499 105 Y N 2.032 122.356 120.300 0.040 0.000 2.359 105 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 105 Y C 0.430 176.284 175.900 -0.078 0.000 1.058 105 Y CA -0.054 58.023 58.100 -0.038 0.000 1.244 105 Y CB 1.785 40.250 38.460 0.008 0.000 1.187 105 Y HN 0.347 nan 8.280 nan 0.000 0.510 106 T N 5.334 119.875 114.554 -0.022 0.000 3.009 106 T HA 0.354 4.704 4.350 -0.000 0.000 0.346 106 T C -0.598 174.053 174.700 -0.081 0.000 1.092 106 T CA -0.527 61.547 62.100 -0.045 0.000 1.080 106 T CB -0.008 68.829 68.868 -0.052 0.000 1.037 106 T HN 0.219 nan 8.240 nan 0.000 0.487 107 I N 3.457 123.975 120.570 -0.087 0.000 2.352 107 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 107 I C 0.569 176.640 176.117 -0.077 0.000 1.036 107 I CA -0.179 61.062 61.300 -0.098 0.000 1.336 107 I CB 0.783 38.726 38.000 -0.095 0.000 1.407 107 I HN 0.689 nan 8.210 nan 0.000 0.497 108 A N 5.317 128.097 122.820 -0.067 0.000 2.337 108 A HA 0.986 5.306 4.320 -0.000 0.000 0.331 108 A C -0.747 176.806 177.584 -0.051 0.000 1.137 108 A CA -0.484 51.515 52.037 -0.062 0.000 0.807 108 A CB 1.377 20.346 19.000 -0.050 0.000 1.250 108 A HN 0.817 nan 8.150 nan 0.000 0.468 109 A N 0.759 123.538 122.820 -0.068 0.000 2.459 109 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 109 A C -1.578 175.971 177.584 -0.058 0.000 1.039 109 A CA -0.336 51.668 52.037 -0.055 0.000 0.698 109 A CB 1.160 20.085 19.000 -0.125 0.000 1.261 109 A HN 1.358 nan 8.150 nan 0.000 0.405 110 L N 3.182 124.408 121.223 0.005 0.000 2.305 110 L HA 0.796 5.136 4.340 -0.000 0.000 0.284 110 L C -0.958 175.948 176.870 0.060 0.000 1.013 110 L CA -0.286 54.563 54.840 0.015 0.000 0.819 110 L CB 1.113 43.196 42.059 0.040 0.000 1.227 110 L HN 0.633 nan 8.230 nan 0.000 0.417 111 L N 2.350 123.589 121.223 0.026 0.000 2.381 111 L HA 0.879 5.219 4.340 -0.000 0.000 0.268 111 L C -0.316 176.769 176.870 0.358 0.000 0.997 111 L CA -0.554 54.345 54.840 0.098 0.000 0.818 111 L CB 1.954 43.911 42.059 -0.170 0.000 1.310 111 L HN 0.469 nan 8.230 nan 0.000 0.416 112 S N 0.526 116.557 115.700 0.552 0.000 2.627 112 S HA 0.520 4.990 4.470 -0.000 0.000 0.283 112 S C -2.257 172.761 174.600 0.695 0.000 1.127 112 S CA -0.997 57.619 58.200 0.693 0.000 0.863 112 S CB 2.405 65.806 63.200 0.335 0.000 1.121 112 S HN 0.427 nan 8.310 nan 0.000 0.479 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C -0.067 177.100 177.300 -0.221 0.000 1.150 113 P CA 1.546 64.371 63.100 -0.458 0.000 0.843 113 P CB 0.036 31.444 31.700 -0.487 0.000 0.787 114 Y N -2.221 118.194 120.300 0.192 0.000 2.719 114 Y HA 0.478 5.028 4.550 -0.000 0.000 0.251 114 Y C 0.629 176.713 175.900 0.307 0.000 1.159 114 Y CA -0.165 58.072 58.100 0.228 0.000 1.166 114 Y CB 0.717 39.174 38.460 -0.005 0.000 1.219 114 Y HN -0.175 nan 8.280 nan 0.000 0.551 115 S N 0.070 116.038 115.700 0.447 0.000 2.611 115 S HA 0.716 5.186 4.470 -0.000 0.000 0.268 115 S C -2.080 172.676 174.600 0.259 0.000 1.156 115 S CA -0.452 57.940 58.200 0.320 0.000 0.817 115 S CB 1.315 64.630 63.200 0.192 0.000 1.122 115 S HN 0.239 nan 8.310 nan 0.000 0.466 116 Y N -0.553 119.765 120.300 0.029 0.000 2.765 116 Y HA 0.705 5.255 4.550 -0.000 0.000 0.350 116 Y C -1.313 174.575 175.900 -0.021 0.000 1.196 116 Y CA -0.320 57.749 58.100 -0.051 0.000 1.119 116 Y CB 0.484 38.812 38.460 -0.220 0.000 1.368 116 Y HN 1.085 nan 8.280 nan 0.000 0.463 117 S N 1.303 117.166 115.700 0.273 0.000 2.537 117 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 117 S C -1.325 173.401 174.600 0.210 0.000 1.142 117 S CA 0.034 58.309 58.200 0.125 0.000 0.870 117 S CB 1.808 65.029 63.200 0.034 0.000 1.112 117 S HN 1.463 nan 8.310 nan 0.000 0.466 118 T N 1.118 115.770 114.554 0.164 0.000 2.950 118 T HA 0.831 5.181 4.350 -0.000 0.000 0.288 118 T C -0.904 173.819 174.700 0.039 0.000 1.035 118 T CA -0.162 62.001 62.100 0.104 0.000 1.028 118 T CB 1.627 70.570 68.868 0.125 0.000 1.109 118 T HN 0.878 nan 8.240 nan 0.000 0.514 119 T N 1.862 116.417 114.554 0.000 0.000 3.041 119 T HA 0.701 5.051 4.350 -0.000 0.000 0.321 119 T C -1.272 173.393 174.700 -0.057 0.000 1.184 119 T CA -0.640 61.446 62.100 -0.023 0.000 1.050 119 T CB 1.413 70.268 68.868 -0.021 0.000 1.159 119 T HN 0.977 nan 8.240 nan 0.000 0.469 120 A N 2.178 124.952 122.820 -0.077 0.000 2.355 120 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 120 A C -0.861 176.652 177.584 -0.119 0.000 1.094 120 A CA -0.686 51.278 52.037 -0.121 0.000 0.764 120 A CB 1.148 20.042 19.000 -0.177 0.000 1.230 120 A HN 0.693 nan 8.150 nan 0.000 0.448 121 V N 2.437 122.273 119.914 -0.130 0.000 2.540 121 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 121 V C -0.155 175.824 176.094 -0.191 0.000 1.035 121 V CA -0.631 61.591 62.300 -0.130 0.000 0.873 121 V CB 1.385 33.153 31.823 -0.091 0.000 0.992 121 V HN 1.049 nan 8.190 nan 0.000 0.428 122 V N 1.443 121.223 119.914 -0.224 0.000 2.680 122 V HA 0.967 5.087 4.120 -0.000 0.000 0.309 122 V C -0.070 175.907 176.094 -0.196 0.000 1.052 122 V CA -0.186 61.925 62.300 -0.315 0.000 0.908 122 V CB 1.494 33.040 31.823 -0.462 0.000 1.001 122 V HN 0.906 nan 8.190 nan 0.000 0.431 123 T N 1.261 115.716 114.554 -0.165 0.000 2.633 123 T HA 0.565 4.915 4.350 -0.000 0.000 0.262 123 T C 0.163 174.816 174.700 -0.079 0.000 0.920 123 T CA -0.483 61.559 62.100 -0.097 0.000 1.062 123 T CB 2.021 70.850 68.868 -0.064 0.000 1.390 123 T HN 0.615 nan 8.240 nan 0.000 0.549 124 N N 0.001 118.674 118.700 -0.045 0.000 2.995 124 N HA 0.290 5.030 4.740 -0.000 0.000 0.254 124 N C -1.956 173.550 175.510 -0.007 0.000 0.967 124 N CA 0.095 53.130 53.050 -0.025 0.000 1.054 124 N CB -0.346 38.126 38.487 -0.025 0.000 1.615 124 N HN 0.605 nan 8.380 nan 0.000 0.766 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 125 P CB 0.000 31.698 31.700 -0.003 0.000 0.726