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 2bsj_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTFTELMQQL FLKLGLNHQV NENDVYTFEV DGHIQVLIAC YHQQWVQLFS DATA SEQUENCE ELGADLPTND NLFGEHWPAH VQGRLDGKSI LWSQQSLVGL DIDEMQAWLE DATA SEQUENCE RFIDDIEQRK EPQNTKFQPN STSPILFI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.703 174.700 0.005 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 4 T N 0.042 114.600 114.554 0.007 0.000 2.788 4 T HA 0.564 4.920 4.350 0.010 0.000 0.287 4 T C 0.920 175.672 174.700 0.087 0.000 1.007 4 T CA -0.413 61.713 62.100 0.043 0.000 1.005 4 T CB 0.777 69.663 68.868 0.030 0.000 1.012 4 T HN 0.070 nan 8.240 nan 0.000 0.530 5 F N 1.415 121.350 119.950 -0.024 0.000 2.126 5 F HA -0.045 4.488 4.527 0.010 0.000 0.299 5 F C 2.531 178.301 175.800 -0.051 0.000 1.096 5 F CA 2.004 59.992 58.000 -0.021 0.000 1.255 5 F CB -1.223 37.783 39.000 0.010 0.000 0.997 5 F HN 0.710 nan 8.300 nan 0.000 0.479 6 T N 0.135 114.633 114.554 -0.093 0.000 2.708 6 T HA -0.206 4.150 4.350 0.010 0.000 0.266 6 T C 1.781 176.335 174.700 -0.243 0.000 1.037 6 T CA 1.899 63.872 62.100 -0.212 0.000 1.146 6 T CB -0.296 68.532 68.868 -0.066 0.000 0.865 6 T HN 0.385 nan 8.240 nan 0.000 0.435 7 E N 0.412 120.523 120.200 -0.148 0.000 2.072 7 E HA -0.070 4.286 4.350 0.010 0.000 0.191 7 E C 2.149 178.638 176.600 -0.185 0.000 0.985 7 E CA 0.699 57.020 56.400 -0.132 0.000 0.801 7 E CB -0.239 29.418 29.700 -0.072 0.000 0.750 7 E HN 0.204 nan 8.360 nan 0.000 0.452 8 L N 0.716 121.824 121.223 -0.190 0.000 2.012 8 L HA -0.204 4.142 4.340 0.010 0.000 0.210 8 L C 2.127 178.766 176.870 -0.385 0.000 1.073 8 L CA 1.697 56.412 54.840 -0.208 0.000 0.748 8 L CB -0.268 41.728 42.059 -0.104 0.000 0.891 8 L HN 0.149 nan 8.230 nan 0.000 0.431 9 M N -1.151 118.078 119.600 -0.618 0.000 2.159 9 M HA -0.177 4.308 4.480 0.010 0.000 0.263 9 M C 2.207 177.873 176.300 -1.057 0.000 1.063 9 M CA 1.423 56.151 55.300 -0.952 0.000 1.110 9 M CB -1.279 30.644 32.600 -1.128 0.000 1.374 9 M HN 0.361 nan 8.290 nan 0.000 0.411 10 Q N 0.209 119.660 119.800 -0.582 0.000 2.119 10 Q HA -0.116 4.230 4.340 0.010 0.000 0.201 10 Q C 2.016 177.872 176.000 -0.239 0.000 0.972 10 Q CA 1.240 56.856 55.803 -0.311 0.000 0.847 10 Q CB -0.413 28.247 28.738 -0.131 0.000 0.903 10 Q HN 0.632 nan 8.270 nan 0.000 0.433 11 Q N 0.063 119.715 119.800 -0.246 0.000 2.124 11 Q HA -0.150 4.196 4.340 0.010 0.000 0.202 11 Q C 2.101 177.991 176.000 -0.184 0.000 0.977 11 Q CA 0.960 56.663 55.803 -0.166 0.000 0.850 11 Q CB -0.149 28.508 28.738 -0.134 0.000 0.901 11 Q HN 0.195 nan 8.270 nan 0.000 0.429 12 L N -0.171 120.856 121.223 -0.327 0.000 2.046 12 L HA -0.148 4.198 4.340 0.010 0.000 0.208 12 L C 1.761 178.523 176.870 -0.179 0.000 1.077 12 L CA 1.645 56.295 54.840 -0.316 0.000 0.747 12 L CB -0.353 41.416 42.059 -0.484 0.000 0.896 12 L HN 0.081 nan 8.230 nan 0.000 0.432 13 F N -0.724 119.109 119.950 -0.194 0.000 2.186 13 F HA -0.132 4.402 4.527 0.011 0.000 0.299 13 F C 2.365 178.111 175.800 -0.091 0.000 1.090 13 F CA 1.134 59.041 58.000 -0.155 0.000 1.307 13 F CB -1.222 37.685 39.000 -0.155 0.000 1.019 13 F HN 0.121 nan 8.300 nan 0.000 0.489 14 L N 0.136 121.410 121.223 0.086 0.000 2.046 14 L HA -0.202 4.144 4.340 0.010 0.000 0.208 14 L C 2.432 179.321 176.870 0.030 0.000 1.077 14 L CA 1.589 56.454 54.840 0.043 0.000 0.747 14 L CB -0.332 41.730 42.059 0.006 0.000 0.896 14 L HN -0.078 nan 8.230 nan 0.000 0.432 15 K N 0.032 120.437 120.400 0.009 0.000 2.148 15 K HA -0.073 4.253 4.320 0.010 0.000 0.204 15 K C 2.013 178.633 176.600 0.032 0.000 1.050 15 K CA 1.252 57.546 56.287 0.011 0.000 0.942 15 K CB -0.299 32.196 32.500 -0.009 0.000 0.724 15 K HN 0.415 nan 8.250 nan 0.000 0.446 16 L N -0.151 121.100 121.223 0.047 0.000 2.492 16 L HA 0.074 4.420 4.340 0.010 0.000 0.223 16 L C 0.994 177.905 176.870 0.069 0.000 1.132 16 L CA 0.466 55.347 54.840 0.069 0.000 0.850 16 L CB -0.258 41.851 42.059 0.083 0.000 0.966 16 L HN 0.347 nan 8.230 nan 0.000 0.454 17 G N 0.849 109.685 108.800 0.061 0.000 2.198 17 G HA2 -0.258 3.708 3.960 0.010 0.000 0.257 17 G HA3 -0.258 3.708 3.960 0.010 0.000 0.257 17 G C -0.015 174.902 174.900 0.028 0.000 1.042 17 G CA -0.058 45.068 45.100 0.043 0.000 0.791 17 G HN 0.215 nan 8.290 nan 0.000 0.502 18 L N -0.316 120.922 121.223 0.025 0.000 2.352 18 L HA 0.565 4.911 4.340 0.010 0.000 0.269 18 L C 0.019 176.834 176.870 -0.092 0.000 1.034 18 L CA -1.130 53.665 54.840 -0.075 0.000 0.806 18 L CB 1.386 43.309 42.059 -0.227 0.000 1.244 18 L HN 0.040 nan 8.230 nan 0.000 0.447 19 N N 0.952 119.576 118.700 -0.126 0.000 2.524 19 N HA 0.378 5.124 4.740 0.010 0.000 0.261 19 N C -1.437 174.009 175.510 -0.107 0.000 0.998 19 N CA -0.506 52.492 53.050 -0.087 0.000 0.915 19 N CB 1.608 40.075 38.487 -0.033 0.000 1.187 19 N HN 0.592 nan 8.380 nan 0.000 0.507 20 H N 0.209 119.080 119.070 -0.331 0.000 3.085 20 H HA 0.128 4.690 4.556 0.010 0.000 0.356 20 H C -1.407 173.848 175.328 -0.122 0.000 1.178 20 H CA -0.497 55.350 56.048 -0.336 0.000 1.214 20 H CB 1.638 30.976 29.762 -0.707 0.000 1.881 20 H HN 0.314 nan 8.280 nan 0.000 0.538 21 Q N 4.017 123.522 119.800 -0.491 0.000 2.274 21 Q HA 0.538 4.884 4.340 0.010 0.000 0.256 21 Q C -1.470 174.422 176.000 -0.180 0.000 0.927 21 Q CA -0.771 54.889 55.803 -0.237 0.000 0.939 21 Q CB 0.993 29.615 28.738 -0.192 0.000 1.201 21 Q HN 0.458 nan 8.270 nan 0.000 0.426 22 V N 5.340 125.282 119.914 0.046 0.000 2.357 22 V HA 0.242 4.368 4.120 0.010 0.000 0.281 22 V C -0.448 175.680 176.094 0.056 0.000 1.015 22 V CA -1.042 61.323 62.300 0.108 0.000 0.827 22 V CB 1.273 33.185 31.823 0.149 0.000 1.018 22 V HN 0.812 nan 8.190 nan 0.000 0.432 23 N N 2.976 121.725 118.700 0.080 0.000 2.371 23 N HA 0.139 4.885 4.740 0.010 0.000 0.243 23 N C 1.274 176.881 175.510 0.161 0.000 1.287 23 N CA -0.333 52.767 53.050 0.083 0.000 0.911 23 N CB 0.946 39.469 38.487 0.061 0.000 1.142 23 N HN 0.502 nan 8.380 nan 0.000 0.451 24 E N 0.649 120.936 120.200 0.144 0.000 2.130 24 E HA -0.169 4.187 4.350 0.010 0.000 0.196 24 E C 0.325 177.055 176.600 0.216 0.000 0.998 24 E CA 1.243 57.770 56.400 0.212 0.000 0.806 24 E CB -0.043 29.723 29.700 0.110 0.000 0.738 24 E HN 0.454 nan 8.360 nan 0.000 0.459 25 N N 1.255 120.036 118.700 0.136 0.000 2.280 25 N HA -0.009 4.737 4.740 0.010 0.000 0.192 25 N C -0.279 175.307 175.510 0.127 0.000 1.109 25 N CA 0.112 53.217 53.050 0.091 0.000 0.855 25 N CB 0.410 38.923 38.487 0.043 0.000 0.974 25 N HN 0.078 nan 8.380 nan 0.000 0.482 26 D N 0.561 121.084 120.400 0.204 0.000 2.313 26 D HA 0.174 4.820 4.640 0.010 0.000 0.247 26 D C 0.153 176.624 176.300 0.285 0.000 1.094 26 D CA -0.082 54.051 54.000 0.222 0.000 0.925 26 D CB 2.081 43.027 40.800 0.243 0.000 1.188 26 D HN -0.263 nan 8.370 nan 0.000 0.430 27 V N 2.338 122.396 119.914 0.240 0.000 2.427 27 V HA 0.149 4.275 4.120 0.010 0.000 0.286 27 V C -0.608 175.689 176.094 0.338 0.000 1.034 27 V CA -0.769 61.684 62.300 0.255 0.000 0.893 27 V CB 1.018 32.925 31.823 0.140 0.000 0.982 27 V HN 0.385 nan 8.190 nan 0.000 0.452 28 Y N 3.250 123.714 120.300 0.274 0.000 2.330 28 Y HA 0.506 5.062 4.550 0.009 0.000 0.336 28 Y C 0.472 176.509 175.900 0.229 0.000 1.036 28 Y CA -0.503 57.758 58.100 0.269 0.000 1.125 28 Y CB 1.618 40.266 38.460 0.313 0.000 1.194 28 Y HN 0.641 nan 8.280 nan 0.000 0.469 29 T N 8.453 122.692 114.554 -0.525 0.000 2.738 29 T HA 0.161 4.517 4.350 0.010 0.000 0.298 29 T C -0.991 173.286 174.700 -0.705 0.000 0.962 29 T CA -0.209 61.648 62.100 -0.405 0.000 0.972 29 T CB -0.417 68.323 68.868 -0.213 0.000 0.928 29 T HN 0.439 nan 8.240 nan 0.000 0.474 30 F N 4.232 123.927 119.950 -0.426 0.000 2.404 30 F HA 0.430 4.963 4.527 0.010 0.000 0.359 30 F C 0.321 176.073 175.800 -0.081 0.000 1.134 30 F CA -2.131 55.782 58.000 -0.145 0.000 1.160 30 F CB 0.311 39.407 39.000 0.160 0.000 1.186 30 F HN 0.386 nan 8.300 nan 0.000 0.526 31 E N 4.587 124.765 120.200 -0.036 0.000 2.129 31 E HA 0.300 4.656 4.350 0.010 0.000 0.283 31 E C -0.146 176.264 176.600 -0.317 0.000 1.080 31 E CA -0.010 56.293 56.400 -0.161 0.000 0.867 31 E CB 0.818 30.474 29.700 -0.072 0.000 1.056 31 E HN 0.511 nan 8.360 nan 0.000 0.404 32 V N 3.730 123.411 119.914 -0.389 0.000 2.490 32 V HA 0.162 4.288 4.120 0.010 0.000 0.238 32 V C 0.107 176.106 176.094 -0.159 0.000 1.056 32 V CA 0.829 62.895 62.300 -0.390 0.000 1.075 32 V CB 0.060 31.641 31.823 -0.403 0.000 0.746 32 V HN 0.595 nan 8.190 nan 0.000 0.479 33 D N -0.973 119.369 120.400 -0.096 0.000 2.581 33 D HA 0.373 5.019 4.640 0.010 0.000 0.232 33 D C 0.796 177.062 176.300 -0.057 0.000 1.143 33 D CA 0.188 54.198 54.000 0.017 0.000 0.881 33 D CB 1.888 42.805 40.800 0.195 0.000 1.500 33 D HN 0.134 nan 8.370 nan 0.000 0.458 34 G N -0.174 108.537 108.800 -0.147 0.000 2.657 34 G HA2 -0.213 3.753 3.960 0.010 0.000 0.210 34 G HA3 -0.213 3.753 3.960 0.010 0.000 0.210 34 G C 0.633 175.238 174.900 -0.493 0.000 1.145 34 G CA 0.955 45.854 45.100 -0.336 0.000 0.776 34 G HN 0.513 nan 8.290 nan 0.000 0.540 35 H N -1.631 117.398 119.070 -0.069 0.000 3.400 35 H HA 0.309 4.871 4.556 0.010 0.000 0.251 35 H C 0.095 175.368 175.328 -0.091 0.000 1.040 35 H CA -0.115 55.890 56.048 -0.072 0.000 1.175 35 H CB 1.343 31.062 29.762 -0.071 0.000 1.487 35 H HN 0.263 nan 8.280 nan 0.000 0.505 36 I N 2.169 122.740 120.570 0.003 0.000 2.534 36 I HA 0.200 4.376 4.170 0.010 0.000 0.288 36 I C -0.936 175.111 176.117 -0.117 0.000 1.077 36 I CA -0.455 60.801 61.300 -0.074 0.000 1.051 36 I CB 2.753 40.687 38.000 -0.110 0.000 1.234 36 I HN -0.098 nan 8.210 nan 0.000 0.425 37 Q N 4.992 124.733 119.800 -0.097 0.000 2.356 37 Q HA 0.666 5.012 4.340 0.010 0.000 0.270 37 Q C -1.380 174.604 176.000 -0.028 0.000 1.058 37 Q CA -0.901 54.852 55.803 -0.083 0.000 0.802 37 Q CB 3.579 32.295 28.738 -0.037 0.000 1.303 37 Q HN 0.364 nan 8.270 nan 0.000 0.444 38 V N 3.863 123.784 119.914 0.012 0.000 2.384 38 V HA 0.382 4.508 4.120 0.010 0.000 0.287 38 V C -0.266 175.947 176.094 0.199 0.000 1.020 38 V CA -0.674 61.718 62.300 0.153 0.000 0.850 38 V CB 1.271 33.226 31.823 0.220 0.000 0.987 38 V HN 0.624 nan 8.190 nan 0.000 0.436 39 L N 6.071 127.446 121.223 0.253 0.000 2.326 39 L HA 0.581 4.927 4.340 0.010 0.000 0.278 39 L C -0.493 176.511 176.870 0.223 0.000 1.092 39 L CA -0.240 54.743 54.840 0.238 0.000 0.810 39 L CB 1.070 43.289 42.059 0.267 0.000 1.153 39 L HN 0.468 nan 8.230 nan 0.000 0.439 40 I N 2.521 123.249 120.570 0.262 0.000 2.436 40 I HA 0.681 4.857 4.170 0.010 0.000 0.289 40 I C -0.124 176.177 176.117 0.307 0.000 1.010 40 I CA -0.278 61.185 61.300 0.271 0.000 1.098 40 I CB 1.913 40.133 38.000 0.366 0.000 1.266 40 I HN 0.694 nan 8.210 nan 0.000 0.434 41 A N 4.640 127.524 122.820 0.107 0.000 2.527 41 A HA 0.803 5.129 4.320 0.010 0.000 0.293 41 A C -1.507 175.799 177.584 -0.463 0.000 1.117 41 A CA -0.568 51.416 52.037 -0.087 0.000 0.723 41 A CB 2.025 21.017 19.000 -0.013 0.000 1.313 41 A HN 0.784 nan 8.150 nan 0.000 0.411 42 C N 0.527 119.413 119.300 -0.691 0.000 2.397 42 C HA 0.710 5.175 4.460 0.010 0.000 0.325 42 C C -1.230 173.695 174.990 -0.109 0.000 1.201 42 C CA -0.721 57.962 59.018 -0.558 0.000 1.377 42 C CB -0.117 26.956 27.740 -1.113 0.000 2.038 42 C HN 0.863 nan 8.230 nan 0.000 0.457 43 Y N 5.834 126.121 120.300 -0.022 0.000 2.350 43 Y HA 0.434 4.988 4.550 0.006 0.000 0.340 43 Y C 0.773 176.824 175.900 0.251 0.000 1.006 43 Y CA 0.713 58.877 58.100 0.107 0.000 1.166 43 Y CB 0.123 38.627 38.460 0.073 0.000 1.168 43 Y HN 1.000 nan 8.280 nan 0.000 0.502 44 H N 3.938 122.743 119.070 -0.442 0.000 2.862 44 H HA -0.255 4.306 4.556 0.008 0.000 0.290 44 H C 0.486 175.747 175.328 -0.111 0.000 1.211 44 H CA 1.095 56.930 56.048 -0.355 0.000 1.140 44 H CB -1.646 27.863 29.762 -0.421 0.000 1.341 44 H HN 0.899 nan 8.280 nan 0.000 0.392 45 Q N -2.450 117.347 119.800 -0.005 0.000 2.480 45 Q HA -0.381 3.965 4.340 0.010 0.000 0.265 45 Q C 1.351 177.343 176.000 -0.012 0.000 1.072 45 Q CA 1.490 57.290 55.803 -0.004 0.000 1.018 45 Q CB -0.771 27.956 28.738 -0.018 0.000 1.433 45 Q HN 0.708 nan 8.270 nan 0.000 0.513 46 Q N -1.262 118.538 119.800 0.000 0.000 2.286 46 Q HA 0.151 4.497 4.340 0.010 0.000 0.243 46 Q C -1.251 174.505 176.000 -0.407 0.000 0.752 46 Q CA 0.692 56.382 55.803 -0.187 0.000 0.950 46 Q CB 0.811 29.445 28.738 -0.174 0.000 1.253 46 Q HN 0.374 nan 8.270 nan 0.000 0.492 47 W N 1.247 122.596 121.300 0.083 0.000 2.424 47 W HA 0.643 5.303 4.660 0.000 0.000 0.318 47 W C -0.926 175.621 176.519 0.046 0.000 1.016 47 W CA -0.882 56.509 57.345 0.077 0.000 1.268 47 W CB 1.769 31.286 29.460 0.095 0.000 1.297 47 W HN -0.253 nan 8.180 nan 0.000 0.428 48 V N 3.732 123.809 119.914 0.273 0.000 2.488 48 V HA 0.187 4.313 4.120 0.010 0.000 0.277 48 V C -0.004 176.329 176.094 0.398 0.000 1.046 48 V CA -0.286 62.173 62.300 0.265 0.000 0.986 48 V CB 1.100 33.163 31.823 0.399 0.000 0.989 48 V HN 0.428 nan 8.190 nan 0.000 0.475 49 Q N 4.669 124.598 119.800 0.216 0.000 2.330 49 Q HA 0.620 4.966 4.340 0.010 0.000 0.269 49 Q C -1.389 174.638 176.000 0.044 0.000 1.022 49 Q CA -0.299 55.607 55.803 0.171 0.000 0.796 49 Q CB 1.678 30.453 28.738 0.063 0.000 1.271 49 Q HN 0.711 nan 8.270 nan 0.000 0.450 50 L N 4.005 125.171 121.223 -0.096 0.000 2.325 50 L HA 0.712 5.058 4.340 0.010 0.000 0.278 50 L C -0.725 176.138 176.870 -0.011 0.000 1.023 50 L CA -1.028 53.608 54.840 -0.340 0.000 0.811 50 L CB 1.218 42.525 42.059 -1.254 0.000 1.249 50 L HN 0.698 nan 8.230 nan 0.000 0.431 51 F N 1.731 121.692 119.950 0.019 0.000 2.596 51 F HA 0.630 5.163 4.527 0.009 0.000 0.311 51 F C -0.776 175.190 175.800 0.277 0.000 1.116 51 F CA -0.193 57.938 58.000 0.218 0.000 0.957 51 F CB 2.121 41.191 39.000 0.117 0.000 1.250 51 F HN 0.397 nan 8.300 nan 0.000 0.444 52 S N 3.904 119.278 115.700 -0.542 0.000 2.546 52 S HA 0.386 4.862 4.470 0.010 0.000 0.272 52 S C -1.480 172.654 174.600 -0.777 0.000 1.140 52 S CA -0.705 57.159 58.200 -0.560 0.000 0.920 52 S CB 1.323 64.387 63.200 -0.227 0.000 1.083 52 S HN 0.773 nan 8.310 nan 0.000 0.476 53 E N 2.934 122.806 120.200 -0.546 0.000 2.360 53 E HA 0.187 4.543 4.350 0.010 0.000 0.269 53 E C 0.374 176.852 176.600 -0.202 0.000 1.022 53 E CA -0.058 56.167 56.400 -0.291 0.000 0.887 53 E CB 0.700 30.346 29.700 -0.089 0.000 0.990 53 E HN 0.549 nan 8.360 nan 0.000 0.426 54 L N 1.942 123.073 121.223 -0.153 0.000 2.554 54 L HA 0.169 4.515 4.340 0.010 0.000 0.225 54 L C 1.407 178.232 176.870 -0.075 0.000 1.104 54 L CA 0.334 55.099 54.840 -0.125 0.000 0.866 54 L CB 0.031 42.018 42.059 -0.120 0.000 1.047 54 L HN 0.945 nan 8.230 nan 0.000 0.468 55 G N 0.519 109.289 108.800 -0.051 0.000 2.148 55 G HA2 -0.215 3.751 3.960 0.010 0.000 0.254 55 G HA3 -0.215 3.751 3.960 0.010 0.000 0.254 55 G C 0.169 175.058 174.900 -0.018 0.000 0.981 55 G CA 0.271 45.354 45.100 -0.027 0.000 0.670 55 G HN 0.600 nan 8.290 nan 0.000 0.528 56 A N -1.120 121.689 122.820 -0.019 0.000 2.594 56 A HA 0.668 4.994 4.320 0.010 0.000 0.291 56 A C -1.058 176.524 177.584 -0.003 0.000 1.105 56 A CA 0.077 52.108 52.037 -0.009 0.000 0.694 56 A CB 1.268 20.260 19.000 -0.014 0.000 1.291 56 A HN 0.332 nan 8.150 nan 0.000 0.410 57 D N 1.482 121.885 120.400 0.005 0.000 2.468 57 D HA 0.449 5.095 4.640 0.010 0.000 0.218 57 D C -0.196 176.112 176.300 0.012 0.000 1.155 57 D CA 0.234 54.241 54.000 0.011 0.000 0.924 57 D CB -0.367 40.442 40.800 0.015 0.000 1.029 57 D HN 0.416 nan 8.370 nan 0.000 0.515 58 L N 3.393 124.621 121.223 0.007 0.000 2.453 58 L HA 0.352 4.698 4.340 0.010 0.000 0.261 58 L C -1.565 175.320 176.870 0.025 0.000 1.179 58 L CA -1.836 53.009 54.840 0.010 0.000 0.813 58 L CB 0.131 42.187 42.059 -0.006 0.000 1.110 58 L HN 0.247 nan 8.230 nan 0.000 0.466 59 P HA -0.018 nan 4.420 nan 0.000 0.264 59 P C -0.623 176.701 177.300 0.041 0.000 1.183 59 P CA -0.053 63.086 63.100 0.064 0.000 0.763 59 P CB 0.122 31.895 31.700 0.122 0.000 0.807 60 T N 3.182 117.754 114.554 0.030 0.000 2.849 60 T HA -0.064 4.292 4.350 0.010 0.000 0.289 60 T C 0.558 175.270 174.700 0.020 0.000 1.010 60 T CA 0.308 62.419 62.100 0.019 0.000 1.161 60 T CB -0.394 68.480 68.868 0.010 0.000 0.989 60 T HN 0.376 nan 8.240 nan 0.000 0.523 61 N N 2.200 120.905 118.700 0.009 0.000 2.455 61 N HA 0.036 4.782 4.740 0.010 0.000 0.280 61 N C 0.489 175.996 175.510 -0.005 0.000 1.055 61 N CA -0.581 52.468 53.050 -0.000 0.000 0.961 61 N CB 1.231 39.708 38.487 -0.016 0.000 1.121 61 N HN 0.442 nan 8.380 nan 0.000 0.476 62 D N 1.634 122.030 120.400 -0.007 0.000 2.265 62 D HA -0.127 4.519 4.640 0.010 0.000 0.208 62 D C -0.055 176.232 176.300 -0.021 0.000 0.977 62 D CA 0.870 54.863 54.000 -0.013 0.000 0.871 62 D CB -0.101 40.688 40.800 -0.019 0.000 0.925 62 D HN 0.598 nan 8.370 nan 0.000 0.485 63 N N -0.068 118.612 118.700 -0.033 0.000 2.727 63 N HA -0.178 4.568 4.740 0.010 0.000 0.251 63 N C -0.704 174.783 175.510 -0.038 0.000 1.040 63 N CA 0.383 53.407 53.050 -0.044 0.000 0.712 63 N CB -1.289 37.179 38.487 -0.032 0.000 0.912 63 N HN 0.328 nan 8.380 nan 0.000 0.545 64 L N 0.275 121.455 121.223 -0.073 0.000 2.375 64 L HA 0.556 4.902 4.340 0.010 0.000 0.268 64 L C 1.337 178.114 176.870 -0.156 0.000 1.058 64 L CA -1.139 53.624 54.840 -0.129 0.000 0.803 64 L CB 0.462 42.406 42.059 -0.192 0.000 1.212 64 L HN 0.119 nan 8.230 nan 0.000 0.451 65 F N -0.712 119.158 119.950 -0.133 0.000 2.390 65 F HA 0.672 5.209 4.527 0.017 0.000 0.307 65 F C 1.143 176.608 175.800 -0.557 0.000 1.227 65 F CA 0.016 57.802 58.000 -0.357 0.000 1.179 65 F CB 0.138 38.938 39.000 -0.333 0.000 1.280 65 F HN 0.636 nan 8.300 nan 0.000 0.548 66 G N -0.505 107.725 108.800 -0.951 0.000 2.284 66 G HA2 -0.307 3.659 3.960 0.010 0.000 0.216 66 G HA3 -0.307 3.659 3.960 0.010 0.000 0.216 66 G C 0.985 175.433 174.900 -0.753 0.000 1.009 66 G CA 0.309 44.626 45.100 -1.306 0.000 0.625 66 G HN 0.875 nan 8.290 nan 0.000 0.501 67 E N 0.206 120.056 120.200 -0.584 0.000 2.112 67 E HA 0.015 4.371 4.350 0.010 0.000 0.190 67 E C 0.542 176.660 176.600 -0.804 0.000 0.979 67 E CA 0.520 56.585 56.400 -0.557 0.000 0.814 67 E CB 0.056 29.424 29.700 -0.554 0.000 0.762 67 E HN 0.687 nan 8.360 nan 0.000 0.460 68 H N -1.921 116.784 119.070 -0.609 0.000 2.821 68 H HA 0.201 4.762 4.556 0.009 0.000 0.373 68 H C -1.436 173.446 175.328 -0.743 0.000 1.165 68 H CA -0.820 54.915 56.048 -0.522 0.000 1.154 68 H CB 0.753 30.075 29.762 -0.733 0.000 1.765 68 H HN 0.057 nan 8.280 nan 0.000 0.549 69 W N 3.195 124.520 121.300 0.042 0.000 2.393 69 W HA 0.319 4.983 4.660 0.007 0.000 0.315 69 W C -2.181 174.317 176.519 -0.034 0.000 1.009 69 W CA -1.598 55.743 57.345 -0.008 0.000 1.313 69 W CB 0.922 30.357 29.460 -0.042 0.000 1.269 69 W HN 0.370 nan 8.180 nan 0.000 0.420 70 P HA 0.352 nan 4.420 nan 0.000 0.274 70 P C -0.017 177.314 177.300 0.053 0.000 1.246 70 P CA -0.309 62.825 63.100 0.058 0.000 0.795 70 P CB 0.841 32.549 31.700 0.014 0.000 1.006 71 A N 1.311 124.101 122.820 -0.050 0.000 2.448 71 A HA 0.118 4.444 4.320 0.010 0.000 0.239 71 A C -0.066 177.598 177.584 0.134 0.000 1.080 71 A CA -0.012 51.966 52.037 -0.097 0.000 0.779 71 A CB -0.642 18.276 19.000 -0.136 0.000 1.026 71 A HN 0.678 nan 8.150 nan 0.000 0.499 72 H N -0.261 118.790 119.070 -0.031 0.000 2.511 72 H HA 0.486 5.048 4.556 0.009 0.000 0.328 72 H C -1.014 174.161 175.328 -0.255 0.000 1.044 72 H CA -0.937 55.063 56.048 -0.080 0.000 1.212 72 H CB 1.470 31.160 29.762 -0.120 0.000 1.428 72 H HN 0.359 nan 8.280 nan 0.000 0.483 73 V N 3.723 123.369 119.914 -0.447 0.000 2.459 73 V HA 0.099 4.225 4.120 0.010 0.000 0.295 73 V C -0.038 175.722 176.094 -0.558 0.000 1.029 73 V CA -0.750 61.150 62.300 -0.668 0.000 0.874 73 V CB 1.756 32.796 31.823 -1.304 0.000 0.985 73 V HN 0.766 nan 8.190 nan 0.000 0.438 74 Q N 2.897 122.541 119.800 -0.261 0.000 2.349 74 Q HA 0.552 4.898 4.340 0.010 0.000 0.254 74 Q C 0.150 176.141 176.000 -0.016 0.000 0.980 74 Q CA -0.270 55.459 55.803 -0.123 0.000 0.924 74 Q CB 1.212 29.907 28.738 -0.073 0.000 1.209 74 Q HN 0.949 nan 8.270 nan 0.000 0.445 75 G N 3.045 111.909 108.800 0.107 0.000 2.521 75 G HA2 0.491 4.457 3.960 0.010 0.000 0.323 75 G HA3 0.491 4.457 3.960 0.010 0.000 0.323 75 G C -1.215 173.778 174.900 0.154 0.000 1.211 75 G CA -0.705 44.536 45.100 0.234 0.000 0.979 75 G HN 0.643 nan 8.290 nan 0.000 0.490 76 R N -0.301 120.285 120.500 0.143 0.000 2.439 76 R HA 0.590 4.936 4.340 0.010 0.000 0.310 76 R C -1.898 174.468 176.300 0.110 0.000 0.955 76 R CA -0.676 55.484 56.100 0.101 0.000 0.853 76 R CB 1.351 31.693 30.300 0.070 0.000 1.171 76 R HN 0.370 nan 8.270 nan 0.000 0.449 77 L N 4.469 125.758 121.223 0.110 0.000 2.476 77 L HA 0.376 4.722 4.340 0.010 0.000 0.269 77 L C -1.152 175.769 176.870 0.086 0.000 0.965 77 L CA -0.004 54.903 54.840 0.111 0.000 0.845 77 L CB 1.895 44.059 42.059 0.175 0.000 1.259 77 L HN 0.801 nan 8.230 nan 0.000 0.403 78 D N 4.513 124.950 120.400 0.061 0.000 2.708 78 D HA -0.190 4.456 4.640 0.010 0.000 0.236 78 D C 1.103 177.427 176.300 0.041 0.000 1.146 78 D CA 1.671 55.698 54.000 0.046 0.000 0.662 78 D CB -1.001 39.828 40.800 0.047 0.000 1.059 78 D HN 1.317 nan 8.370 nan 0.000 0.428 79 G N -1.065 107.759 108.800 0.040 0.000 2.155 79 G HA2 -0.350 3.616 3.960 0.010 0.000 0.257 79 G HA3 -0.350 3.616 3.960 0.010 0.000 0.257 79 G C 0.285 175.205 174.900 0.033 0.000 0.983 79 G CA 0.934 46.053 45.100 0.033 0.000 0.676 79 G HN 0.426 nan 8.290 nan 0.000 0.528 80 K N -0.178 120.247 120.400 0.042 0.000 2.444 80 K HA 0.659 4.985 4.320 0.010 0.000 0.252 80 K C -0.261 176.364 176.600 0.041 0.000 0.993 80 K CA -0.703 55.604 56.287 0.035 0.000 0.847 80 K CB 1.610 34.129 32.500 0.032 0.000 1.340 80 K HN 0.073 nan 8.250 nan 0.000 0.446 81 S N 1.416 117.127 115.700 0.019 0.000 2.545 81 S HA 0.480 4.956 4.470 0.010 0.000 0.275 81 S C 0.484 175.078 174.600 -0.011 0.000 1.299 81 S CA -0.743 57.464 58.200 0.011 0.000 1.048 81 S CB 0.055 63.248 63.200 -0.012 0.000 0.938 81 S HN 0.506 nan 8.310 nan 0.000 0.496 82 I N 0.172 120.750 120.570 0.012 0.000 2.892 82 I HA 0.783 4.959 4.170 0.010 0.000 0.306 82 I C -1.333 174.757 176.117 -0.044 0.000 1.078 82 I CA -1.280 59.985 61.300 -0.060 0.000 1.032 82 I CB 1.495 39.521 38.000 0.043 0.000 1.229 82 I HN 0.402 nan 8.210 nan 0.000 0.435 83 L N 5.008 126.154 121.223 -0.128 0.000 2.346 83 L HA 0.703 5.049 4.340 0.010 0.000 0.274 83 L C -1.234 175.805 176.870 0.281 0.000 1.007 83 L CA -0.095 54.712 54.840 -0.055 0.000 0.818 83 L CB 1.816 43.708 42.059 -0.278 0.000 1.284 83 L HN 0.869 nan 8.230 nan 0.000 0.424 84 W N 2.696 124.164 121.300 0.279 0.000 3.118 84 W HA 0.761 5.425 4.660 0.007 0.000 0.328 84 W C -1.794 174.870 176.519 0.241 0.000 1.239 84 W CA -0.950 56.559 57.345 0.275 0.000 1.176 84 W CB 1.358 30.951 29.460 0.222 0.000 1.433 84 W HN 0.662 nan 8.180 nan 0.000 0.562 85 S N 1.112 117.096 115.700 0.473 0.000 2.537 85 S HA 0.453 4.929 4.470 0.010 0.000 0.271 85 S C -1.311 173.704 174.600 0.692 0.000 1.148 85 S CA -0.517 57.990 58.200 0.511 0.000 0.868 85 S CB 1.830 65.277 63.200 0.411 0.000 1.115 85 S HN 0.606 nan 8.310 nan 0.000 0.461 86 Q N 2.200 122.424 119.800 0.707 0.000 2.456 86 Q HA 0.761 5.107 4.340 0.010 0.000 0.283 86 Q C -1.561 174.645 176.000 0.344 0.000 1.084 86 Q CA -0.977 55.190 55.803 0.607 0.000 0.801 86 Q CB 1.992 30.982 28.738 0.420 0.000 1.434 86 Q HN 0.756 nan 8.270 nan 0.000 0.419 87 Q N -0.517 119.441 119.800 0.263 0.000 2.575 87 Q HA 0.499 4.845 4.340 0.010 0.000 0.290 87 Q C -1.333 174.698 176.000 0.051 0.000 0.963 87 Q CA -0.948 54.916 55.803 0.101 0.000 0.783 87 Q CB 1.491 30.035 28.738 -0.323 0.000 1.467 87 Q HN 0.790 nan 8.270 nan 0.000 0.402 88 S N 0.454 115.998 115.700 -0.261 0.000 2.576 88 S HA 0.173 4.649 4.470 0.010 0.000 0.276 88 S C 0.697 175.117 174.600 -0.301 0.000 1.339 88 S CA -0.645 57.182 58.200 -0.621 0.000 1.039 88 S CB 0.971 63.680 63.200 -0.819 0.000 0.902 88 S HN 0.681 nan 8.310 nan 0.000 0.516 89 L N 3.365 124.424 121.223 -0.274 0.000 2.217 89 L HA 0.115 4.461 4.340 0.010 0.000 0.211 89 L C 0.800 177.605 176.870 -0.108 0.000 1.107 89 L CA 0.917 55.692 54.840 -0.109 0.000 0.783 89 L CB -0.601 41.420 42.059 -0.063 0.000 0.919 89 L HN 0.771 nan 8.230 nan 0.000 0.442 90 V N -0.921 118.895 119.914 -0.163 0.000 2.585 90 V HA 0.521 4.647 4.120 0.010 0.000 0.296 90 V C 1.397 177.430 176.094 -0.102 0.000 1.035 90 V CA 0.053 62.281 62.300 -0.120 0.000 1.084 90 V CB -0.222 31.522 31.823 -0.131 0.000 0.953 90 V HN 0.641 nan 8.190 nan 0.000 0.483 91 G N 3.146 111.905 108.800 -0.070 0.000 2.417 91 G HA2 -0.254 3.712 3.960 0.010 0.000 0.233 91 G HA3 -0.254 3.712 3.960 0.010 0.000 0.233 91 G C 0.020 174.891 174.900 -0.048 0.000 1.103 91 G CA 0.264 45.329 45.100 -0.059 0.000 0.647 91 G HN 1.421 nan 8.290 nan 0.000 0.512 92 L N 2.976 124.168 121.223 -0.053 0.000 2.559 92 L HA 0.516 4.862 4.340 0.010 0.000 0.274 92 L C 0.369 177.238 176.870 -0.002 0.000 1.205 92 L CA 0.528 55.352 54.840 -0.027 0.000 0.907 92 L CB 0.393 42.443 42.059 -0.014 0.000 1.153 92 L HN 0.595 nan 8.230 nan 0.000 0.490 93 D N 2.882 123.288 120.400 0.009 0.000 2.533 93 D HA 0.174 4.820 4.640 0.010 0.000 0.247 93 D C 0.794 177.109 176.300 0.025 0.000 1.056 93 D CA -0.664 53.342 54.000 0.009 0.000 1.054 93 D CB 0.470 41.270 40.800 -0.000 0.000 1.400 93 D HN 0.320 nan 8.370 nan 0.000 0.533 94 I N 0.479 121.053 120.570 0.006 0.000 2.208 94 I HA -0.196 3.980 4.170 0.010 0.000 0.245 94 I C 1.070 177.207 176.117 0.033 0.000 1.097 94 I CA 1.655 62.957 61.300 0.004 0.000 1.363 94 I CB -0.559 37.424 38.000 -0.029 0.000 1.051 94 I HN 0.337 nan 8.210 nan 0.000 0.413 95 D N 0.103 120.524 120.400 0.034 0.000 2.097 95 D HA -0.235 4.411 4.640 0.010 0.000 0.195 95 D C 2.098 178.449 176.300 0.085 0.000 0.989 95 D CA 1.484 55.515 54.000 0.051 0.000 0.827 95 D CB -0.212 40.611 40.800 0.039 0.000 0.966 95 D HN 0.462 nan 8.370 nan 0.000 0.456 96 E N 0.337 120.588 120.200 0.084 0.000 2.072 96 E HA -0.157 4.199 4.350 0.010 0.000 0.191 96 E C 1.949 178.677 176.600 0.214 0.000 0.985 96 E CA 0.751 57.221 56.400 0.117 0.000 0.801 96 E CB -0.311 29.425 29.700 0.060 0.000 0.750 96 E HN 0.080 nan 8.360 nan 0.000 0.452 97 M N 0.501 120.225 119.600 0.207 0.000 2.082 97 M HA -0.217 4.269 4.480 0.010 0.000 0.258 97 M C 2.059 178.509 176.300 0.249 0.000 1.069 97 M CA 1.908 57.388 55.300 0.300 0.000 1.102 97 M CB -0.335 32.373 32.600 0.180 0.000 1.336 97 M HN 0.167 nan 8.290 nan 0.000 0.404 98 Q N -0.653 119.238 119.800 0.152 0.000 2.030 98 Q HA -0.168 4.178 4.340 0.010 0.000 0.204 98 Q C 2.174 178.290 176.000 0.194 0.000 0.986 98 Q CA 1.879 57.762 55.803 0.134 0.000 0.843 98 Q CB -0.524 28.269 28.738 0.091 0.000 0.904 98 Q HN 0.718 nan 8.270 nan 0.000 0.420 99 A N 0.527 123.472 122.820 0.209 0.000 1.908 99 A HA -0.214 4.112 4.320 0.010 0.000 0.218 99 A C 1.718 179.507 177.584 0.342 0.000 1.181 99 A CA 1.436 53.613 52.037 0.233 0.000 0.627 99 A CB -1.026 18.093 19.000 0.199 0.000 0.818 99 A HN 0.627 nan 8.150 nan 0.000 0.445 100 W N 0.632 122.023 121.300 0.152 0.000 2.354 100 W HA -0.137 4.531 4.660 0.014 0.000 0.315 100 W C 1.868 178.515 176.519 0.213 0.000 1.206 100 W CA 1.541 58.997 57.345 0.186 0.000 1.290 100 W CB -0.927 28.620 29.460 0.144 0.000 1.152 100 W HN 0.267 nan 8.180 nan 0.000 0.489 101 L N 0.442 121.768 121.223 0.171 0.000 2.042 101 L HA -0.263 4.083 4.340 0.010 0.000 0.210 101 L C 2.493 179.481 176.870 0.198 0.000 1.076 101 L CA 2.071 56.963 54.840 0.087 0.000 0.749 101 L CB -0.808 41.342 42.059 0.151 0.000 0.893 101 L HN 0.037 nan 8.230 nan 0.000 0.432 102 E N -0.426 119.904 120.200 0.216 0.000 2.085 102 E HA -0.235 4.121 4.350 0.010 0.000 0.194 102 E C 2.331 179.041 176.600 0.184 0.000 0.994 102 E CA 1.086 57.598 56.400 0.187 0.000 0.801 102 E CB -0.053 29.752 29.700 0.174 0.000 0.743 102 E HN 0.440 nan 8.360 nan 0.000 0.453 103 R N -0.233 120.423 120.500 0.261 0.000 2.075 103 R HA -0.098 4.248 4.340 0.010 0.000 0.232 103 R C 2.250 178.709 176.300 0.266 0.000 1.126 103 R CA 1.030 57.320 56.100 0.317 0.000 0.963 103 R CB -0.329 30.253 30.300 0.470 0.000 0.858 103 R HN 0.157 nan 8.270 nan 0.000 0.435 104 F N 1.553 121.485 119.950 -0.030 0.000 2.113 104 F HA -0.098 4.436 4.527 0.011 0.000 0.297 104 F C 2.017 177.679 175.800 -0.230 0.000 1.103 104 F CA 1.212 58.977 58.000 -0.391 0.000 1.248 104 F CB -0.185 38.505 39.000 -0.515 0.000 0.999 104 F HN -0.149 nan 8.300 nan 0.000 0.475 105 I N 0.105 120.634 120.570 -0.069 0.000 2.226 105 I HA -0.313 3.863 4.170 0.010 0.000 0.245 105 I C 2.002 178.032 176.117 -0.144 0.000 1.100 105 I CA 1.814 63.030 61.300 -0.141 0.000 1.374 105 I CB -0.589 37.386 38.000 -0.042 0.000 1.057 105 I HN 0.076 nan 8.210 nan 0.000 0.413 106 D N 0.650 121.019 120.400 -0.051 0.000 2.116 106 D HA -0.251 4.395 4.640 0.010 0.000 0.193 106 D C 1.859 178.120 176.300 -0.065 0.000 0.998 106 D CA 1.496 55.480 54.000 -0.026 0.000 0.836 106 D CB -0.100 40.731 40.800 0.053 0.000 0.951 106 D HN 0.236 nan 8.370 nan 0.000 0.449 107 D N -0.246 120.097 120.400 -0.095 0.000 2.097 107 D HA -0.114 4.532 4.640 0.010 0.000 0.195 107 D C 2.099 178.265 176.300 -0.225 0.000 0.989 107 D CA 0.697 54.625 54.000 -0.120 0.000 0.827 107 D CB -0.226 40.495 40.800 -0.131 0.000 0.966 107 D HN 0.245 nan 8.370 nan 0.000 0.456 108 I N 0.678 121.021 120.570 -0.379 0.000 2.151 108 I HA -0.262 3.914 4.170 0.010 0.000 0.243 108 I C 2.443 178.430 176.117 -0.217 0.000 1.080 108 I CA 1.260 62.342 61.300 -0.362 0.000 1.339 108 I CB -0.279 37.451 38.000 -0.451 0.000 1.039 108 I HN 0.086 nan 8.210 nan 0.000 0.409 109 E N 0.305 120.398 120.200 -0.178 0.000 2.058 109 E HA -0.296 4.060 4.350 0.010 0.000 0.194 109 E C 2.264 178.801 176.600 -0.105 0.000 0.997 109 E CA 1.418 57.739 56.400 -0.131 0.000 0.801 109 E CB -0.108 29.526 29.700 -0.109 0.000 0.746 109 E HN 0.556 nan 8.360 nan 0.000 0.450 110 Q N 0.216 119.964 119.800 -0.088 0.000 2.050 110 Q HA -0.125 4.221 4.340 0.010 0.000 0.202 110 Q C 2.143 178.101 176.000 -0.070 0.000 0.980 110 Q CA 1.217 56.983 55.803 -0.063 0.000 0.840 110 Q CB -0.081 28.636 28.738 -0.034 0.000 0.898 110 Q HN 0.137 nan 8.270 nan 0.000 0.424 111 R N 0.583 121.029 120.500 -0.089 0.000 2.189 111 R HA -0.061 4.285 4.340 0.010 0.000 0.223 111 R C 1.324 177.574 176.300 -0.083 0.000 1.092 111 R CA 0.851 56.900 56.100 -0.086 0.000 0.989 111 R CB 0.017 30.251 30.300 -0.109 0.000 0.876 111 R HN 0.102 nan 8.270 nan 0.000 0.457 112 K N 0.547 120.890 120.400 -0.094 0.000 2.476 112 K HA 0.059 4.385 4.320 0.010 0.000 0.196 112 K C -0.159 176.398 176.600 -0.072 0.000 1.025 112 K CA 0.162 56.399 56.287 -0.083 0.000 1.138 112 K CB 0.387 32.830 32.500 -0.095 0.000 0.860 112 K HN 0.194 nan 8.250 nan 0.000 0.515 113 E N 0.528 120.687 120.200 -0.068 0.000 2.266 113 E HA 0.061 4.417 4.350 0.010 0.000 0.277 113 E C -1.981 174.588 176.600 -0.051 0.000 1.018 113 E CA -2.196 54.168 56.400 -0.060 0.000 0.840 113 E CB 1.135 30.800 29.700 -0.058 0.000 1.082 113 E HN -0.166 nan 8.360 nan 0.000 0.395 114 P HA -0.240 nan 4.420 nan 0.000 0.218 114 P C 0.815 178.087 177.300 -0.047 0.000 1.150 114 P CA 1.361 64.435 63.100 -0.042 0.000 0.841 114 P CB 0.284 31.960 31.700 -0.039 0.000 0.784 115 Q N -0.627 119.143 119.800 -0.050 0.000 2.084 115 Q HA -0.158 4.188 4.340 0.010 0.000 0.202 115 Q C 1.601 177.562 176.000 -0.064 0.000 0.978 115 Q CA 1.830 57.599 55.803 -0.058 0.000 0.844 115 Q CB -1.312 27.394 28.738 -0.054 0.000 0.898 115 Q HN 0.555 nan 8.270 nan 0.000 0.426 116 N N -1.485 117.183 118.700 -0.054 0.000 2.383 116 N HA -0.025 4.721 4.740 0.010 0.000 0.192 116 N C 0.778 176.266 175.510 -0.037 0.000 1.141 116 N CA 0.445 53.467 53.050 -0.048 0.000 0.851 116 N CB 0.128 38.591 38.487 -0.040 0.000 0.976 116 N HN -0.095 nan 8.380 nan 0.000 0.465 117 T N 0.197 114.728 114.554 -0.039 0.000 2.849 117 T HA -0.105 4.250 4.350 0.010 0.000 0.270 117 T C 0.274 174.960 174.700 -0.024 0.000 1.066 117 T CA 1.050 63.135 62.100 -0.025 0.000 1.130 117 T CB -0.073 68.779 68.868 -0.026 0.000 0.864 117 T HN 0.378 nan 8.240 nan 0.000 0.481 118 K N 2.061 122.416 120.400 -0.075 0.000 2.205 118 K HA 0.365 4.691 4.320 0.010 0.000 0.279 118 K C -0.173 176.325 176.600 -0.170 0.000 1.027 118 K CA -0.669 55.514 56.287 -0.173 0.000 0.932 118 K CB 0.587 32.929 32.500 -0.263 0.000 1.032 118 K HN 0.244 nan 8.250 nan 0.000 0.466 119 F N 0.162 120.103 119.950 -0.015 0.000 2.553 119 F HA 0.102 4.635 4.527 0.010 0.000 0.356 119 F C 0.210 176.001 175.800 -0.016 0.000 1.142 119 F CA -0.629 57.361 58.000 -0.015 0.000 1.322 119 F CB 0.246 39.238 39.000 -0.013 0.000 1.126 119 F HN 0.391 nan 8.300 nan 0.000 0.599 120 Q N 2.667 122.578 119.800 0.185 0.000 2.193 120 Q HA 0.417 4.763 4.340 0.010 0.000 0.246 120 Q C -2.114 173.982 176.000 0.160 0.000 0.959 120 Q CA -2.097 53.760 55.803 0.090 0.000 0.904 120 Q CB 0.543 29.305 28.738 0.041 0.000 1.238 120 Q HN 0.543 nan 8.270 nan 0.000 0.469 121 P HA -0.059 nan 4.420 nan 0.000 0.265 121 P C -0.895 176.436 177.300 0.052 0.000 1.187 121 P CA 0.069 63.215 63.100 0.075 0.000 0.766 121 P CB 0.421 32.141 31.700 0.033 0.000 0.820 122 N N 0.904 119.628 118.700 0.040 0.000 2.458 122 N HA 0.031 4.777 4.740 0.010 0.000 0.258 122 N C 0.057 175.566 175.510 -0.002 0.000 1.219 122 N CA 0.298 53.356 53.050 0.014 0.000 0.902 122 N CB 0.159 38.648 38.487 0.004 0.000 1.076 122 N HN 0.321 nan 8.380 nan 0.000 0.455 123 S N 0.747 116.440 115.700 -0.013 0.000 2.531 123 S HA 0.270 4.746 4.470 0.010 0.000 0.279 123 S C 0.610 175.189 174.600 -0.035 0.000 1.305 123 S CA -0.452 57.730 58.200 -0.030 0.000 1.058 123 S CB 0.347 63.522 63.200 -0.041 0.000 0.899 123 S HN 0.627 nan 8.310 nan 0.000 0.493 124 T N -0.468 114.060 114.554 -0.044 0.000 2.909 124 T HA 0.638 4.994 4.350 0.010 0.000 0.299 124 T C -0.088 174.575 174.700 -0.063 0.000 1.073 124 T CA -0.992 61.081 62.100 -0.044 0.000 0.999 124 T CB 1.427 70.275 68.868 -0.032 0.000 1.098 124 T HN 0.504 nan 8.240 nan 0.000 0.477 125 S N 1.841 117.505 115.700 -0.060 0.000 2.645 125 S HA 0.646 5.122 4.470 0.010 0.000 0.266 125 S C -2.250 172.313 174.600 -0.062 0.000 1.258 125 S CA -0.914 57.242 58.200 -0.074 0.000 0.990 125 S CB -0.928 62.236 63.200 -0.059 0.000 0.967 125 S HN 0.733 nan 8.310 nan 0.000 0.556 126 P HA 0.401 nan 4.420 nan 0.000 0.269 126 P C -1.059 176.151 177.300 -0.150 0.000 1.215 126 P CA -0.190 62.853 63.100 -0.095 0.000 0.780 126 P CB 0.181 31.835 31.700 -0.077 0.000 0.898 127 I N 2.128 122.561 120.570 -0.228 0.000 2.406 127 I HA 0.298 4.474 4.170 0.010 0.000 0.290 127 I C -0.633 175.189 176.117 -0.492 0.000 0.999 127 I CA -1.010 60.039 61.300 -0.419 0.000 1.124 127 I CB 1.623 39.269 38.000 -0.589 0.000 1.289 127 I HN 0.146 nan 8.210 nan 0.000 0.441 128 L N 7.405 128.363 121.223 -0.442 0.000 2.305 128 L HA 0.571 4.917 4.340 0.010 0.000 0.284 128 L C -1.523 175.181 176.870 -0.277 0.000 1.013 128 L CA 0.002 54.676 54.840 -0.277 0.000 0.819 128 L CB 0.852 42.839 42.059 -0.120 0.000 1.227 128 L HN 0.237 nan 8.230 nan 0.000 0.417 129 F N 6.283 126.284 119.950 0.085 0.000 2.308 129 F HA 0.491 5.024 4.527 0.010 0.000 0.370 129 F C 0.470 176.313 175.800 0.073 0.000 1.100 129 F CA -0.697 57.381 58.000 0.131 0.000 1.108 129 F CB 0.452 39.609 39.000 0.262 0.000 1.293 129 F HN 0.353 nan 8.300 nan 0.000 0.478 130 I N 0.000 120.709 120.570 0.231 0.000 2.984 130 I HA 0.000 4.176 4.170 0.010 0.000 0.288 130 I CA 0.000 61.367 61.300 0.111 0.000 1.566 130 I CB 0.000 38.046 38.000 0.076 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494