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 1usv_1_H DATA FIRST_RESID 11 DATA SEQUENCE WVDKNCIGWA KEYFKQKLVG VEAGSVKDKK YAKIKSVSSI EGDCEVNQRK DATA SEQUENCE GKVISLFDLK ITVLIEGHVD SKDGSALPFE GSINVPEVAF DSEASSYQFD DATA SEQUENCE ISIFKETSEL SEAKPLIRSE LLPKLRQIFQ QFGKDLLATH G 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 11 W HA 0.000 nan 4.660 nan 0.000 0.303 11 W C 0.000 176.508 176.519 -0.019 0.000 1.175 11 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 11 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 12 V N 1.055 120.956 119.914 -0.022 0.000 3.483 12 V HA 0.140 4.260 4.120 0.000 0.000 0.301 12 V C 0.214 176.292 176.094 -0.027 0.000 1.389 12 V CA 0.081 62.366 62.300 -0.025 0.000 1.101 12 V CB -0.046 31.759 31.823 -0.031 0.000 0.971 12 V HN 0.366 nan 8.190 nan 0.000 0.434 13 D N 2.942 123.328 120.400 -0.024 0.000 2.661 13 D HA 0.078 4.718 4.640 0.000 0.000 0.244 13 D C 0.115 176.399 176.300 -0.027 0.000 1.196 13 D CA 1.169 55.155 54.000 -0.024 0.000 0.881 13 D CB 0.015 40.805 40.800 -0.017 0.000 1.141 13 D HN 0.409 nan 8.370 nan 0.000 0.530 14 K N 1.978 122.353 120.400 -0.041 0.000 2.565 14 K HA 0.250 4.570 4.320 0.000 0.000 0.249 14 K C -0.882 175.670 176.600 -0.080 0.000 0.958 14 K CA -0.985 55.268 56.287 -0.057 0.000 0.806 14 K CB 1.560 34.018 32.500 -0.070 0.000 1.194 14 K HN 0.170 nan 8.250 nan 0.000 0.434 15 N N 1.688 120.355 118.700 -0.054 0.000 2.420 15 N HA 0.053 4.793 4.740 0.000 0.000 0.262 15 N C -0.381 175.081 175.510 -0.080 0.000 1.144 15 N CA -0.286 52.740 53.050 -0.040 0.000 0.952 15 N CB 0.481 38.965 38.487 -0.005 0.000 1.081 15 N HN 0.570 nan 8.380 nan 0.000 0.480 16 C N 4.093 123.332 119.300 -0.102 0.000 2.760 16 C HA 0.287 4.747 4.460 0.000 0.000 0.293 16 C C 2.085 177.109 174.990 0.057 0.000 1.383 16 C CA -0.629 58.303 59.018 -0.144 0.000 1.771 16 C CB -2.048 25.466 27.740 -0.376 0.000 2.353 16 C HN 0.837 nan 8.230 nan 0.000 0.578 17 I N 2.629 123.240 120.570 0.068 0.000 2.163 17 I HA -0.089 4.081 4.170 0.000 0.000 0.243 17 I C 2.391 178.580 176.117 0.120 0.000 1.085 17 I CA 2.330 63.691 61.300 0.103 0.000 1.347 17 I CB -0.490 37.556 38.000 0.078 0.000 1.044 17 I HN 0.382 nan 8.210 nan 0.000 0.408 18 G N -0.751 108.116 108.800 0.113 0.000 2.433 18 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 18 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 18 G C 1.528 176.524 174.900 0.160 0.000 1.186 18 G CA 0.804 45.976 45.100 0.119 0.000 0.779 18 G HN 0.608 nan 8.290 nan 0.000 0.543 19 W N 1.880 123.192 121.300 0.020 0.000 2.317 19 W HA -0.056 4.604 4.660 0.000 0.000 0.318 19 W C 2.783 179.336 176.519 0.057 0.000 1.227 19 W CA 2.711 60.092 57.345 0.061 0.000 1.269 19 W CB -0.327 29.191 29.460 0.096 0.000 1.155 19 W HN 0.266 nan 8.180 nan 0.000 0.484 20 A N 0.533 123.486 122.820 0.223 0.000 1.908 20 A HA -0.247 4.073 4.320 0.000 0.000 0.218 20 A C 1.947 179.444 177.584 -0.145 0.000 1.181 20 A CA 2.109 54.110 52.037 -0.060 0.000 0.627 20 A CB -0.852 18.269 19.000 0.202 0.000 0.818 20 A HN 0.416 nan 8.150 nan 0.000 0.445 21 K N -0.633 119.787 120.400 0.033 0.000 2.280 21 K HA -0.115 4.205 4.320 0.000 0.000 0.202 21 K C 1.712 178.321 176.600 0.015 0.000 1.047 21 K CA 1.155 57.489 56.287 0.078 0.000 0.942 21 K CB -0.008 32.539 32.500 0.079 0.000 0.739 21 K HN 0.462 nan 8.250 nan 0.000 0.457 22 E N -0.132 120.019 120.200 -0.082 0.000 2.075 22 E HA -0.115 4.235 4.350 0.000 0.000 0.190 22 E C 1.798 178.291 176.600 -0.178 0.000 0.969 22 E CA 0.712 57.043 56.400 -0.115 0.000 0.815 22 E CB -0.252 29.364 29.700 -0.140 0.000 0.776 22 E HN 0.320 nan 8.360 nan 0.000 0.457 23 Y N 0.722 120.686 120.300 -0.560 0.000 2.128 23 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 23 Y C 2.130 177.838 175.900 -0.320 0.000 1.154 23 Y CA 1.775 59.502 58.100 -0.621 0.000 1.149 23 Y CB -0.525 37.254 38.460 -1.136 0.000 0.976 23 Y HN -0.053 nan 8.280 nan 0.000 0.505 24 F N 0.354 120.300 119.950 -0.007 0.000 2.134 24 F HA -0.207 4.320 4.527 0.000 0.000 0.299 24 F C 2.405 178.139 175.800 -0.110 0.000 1.097 24 F CA 1.320 59.283 58.000 -0.061 0.000 1.264 24 F CB -0.248 38.740 39.000 -0.021 0.000 1.001 24 F HN -0.057 nan 8.300 nan 0.000 0.479 25 K N 0.107 120.564 120.400 0.095 0.000 2.032 25 K HA -0.277 4.043 4.320 0.000 0.000 0.209 25 K C 2.050 178.630 176.600 -0.034 0.000 1.048 25 K CA 1.762 58.064 56.287 0.025 0.000 0.927 25 K CB -0.347 32.160 32.500 0.012 0.000 0.712 25 K HN 0.292 nan 8.250 nan 0.000 0.441 26 Q N 0.910 120.656 119.800 -0.089 0.000 2.046 26 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 26 Q C 1.733 177.644 176.000 -0.148 0.000 0.975 26 Q CA 1.420 57.151 55.803 -0.121 0.000 0.836 26 Q CB 0.263 28.906 28.738 -0.158 0.000 0.896 26 Q HN 0.028 nan 8.270 nan 0.000 0.428 27 K N 0.011 120.277 120.400 -0.223 0.000 2.155 27 K HA -0.041 4.279 4.320 0.000 0.000 0.203 27 K C 2.007 178.540 176.600 -0.111 0.000 1.052 27 K CA 0.775 56.930 56.287 -0.220 0.000 0.948 27 K CB 0.072 32.346 32.500 -0.377 0.000 0.728 27 K HN 0.320 nan 8.250 nan 0.000 0.448 28 L N 0.457 121.648 121.223 -0.053 0.000 2.187 28 L HA 0.030 4.370 4.340 0.000 0.000 0.197 28 L C 0.749 177.588 176.870 -0.051 0.000 1.090 28 L CA 0.002 54.811 54.840 -0.052 0.000 0.781 28 L CB -0.260 41.790 42.059 -0.016 0.000 0.956 28 L HN -0.249 nan 8.230 nan 0.000 0.463 29 V N 1.725 121.619 119.914 -0.033 0.000 2.486 29 V HA 0.104 4.224 4.120 0.000 0.000 0.290 29 V C 1.154 177.228 176.094 -0.035 0.000 0.991 29 V CA 1.518 63.800 62.300 -0.030 0.000 1.142 29 V CB -0.291 31.521 31.823 -0.018 0.000 0.926 29 V HN 0.739 nan 8.190 nan 0.000 0.472 30 G N 3.687 112.466 108.800 -0.034 0.000 2.316 30 G HA2 -0.190 3.770 3.960 0.000 0.000 0.203 30 G HA3 -0.190 3.770 3.960 0.000 0.000 0.203 30 G C 0.088 174.970 174.900 -0.029 0.000 0.999 30 G CA -0.201 44.885 45.100 -0.024 0.000 0.649 30 G HN 0.734 nan 8.290 nan 0.000 0.489 31 V N 3.267 123.150 119.914 -0.052 0.000 2.599 31 V HA 0.446 4.566 4.120 0.000 0.000 0.300 31 V C 0.721 176.772 176.094 -0.071 0.000 1.034 31 V CA 1.036 63.298 62.300 -0.064 0.000 1.115 31 V CB 0.867 32.634 31.823 -0.094 0.000 0.934 31 V HN 0.695 nan 8.190 nan 0.000 0.485 32 E N 4.116 124.286 120.200 -0.051 0.000 2.428 32 E HA 0.889 5.239 4.350 0.000 0.000 0.259 32 E C -0.850 175.705 176.600 -0.075 0.000 0.930 32 E CA -1.344 55.011 56.400 -0.075 0.000 0.823 32 E CB 2.319 32.063 29.700 0.074 0.000 1.403 32 E HN 0.598 nan 8.360 nan 0.000 0.415 33 A N 0.367 123.117 122.820 -0.116 0.000 2.522 33 A HA 0.691 5.011 4.320 0.000 0.000 0.285 33 A C 0.230 177.857 177.584 0.072 0.000 1.198 33 A CA 0.133 52.131 52.037 -0.066 0.000 0.742 33 A CB 0.431 19.352 19.000 -0.131 0.000 1.176 33 A HN 1.169 nan 8.150 nan 0.000 0.444 34 G N 0.693 109.576 108.800 0.138 0.000 2.445 34 G HA2 0.140 4.100 3.960 0.000 0.000 0.212 34 G HA3 0.140 4.100 3.960 0.000 0.000 0.212 34 G C 0.805 175.823 174.900 0.196 0.000 1.217 34 G CA 0.560 45.778 45.100 0.198 0.000 1.002 34 G HN 1.636 nan 8.290 nan 0.000 0.574 35 S N -2.577 113.145 115.700 0.036 0.000 3.226 35 S HA 0.570 5.040 4.470 0.000 0.000 0.195 35 S C 1.520 175.642 174.600 -0.798 0.000 0.793 35 S CA 2.509 60.595 58.200 -0.189 0.000 0.816 35 S CB 0.168 63.288 63.200 -0.132 0.000 0.847 35 S HN 2.227 nan 8.310 nan 0.000 0.630 36 V N -0.350 119.086 119.914 -0.798 0.000 3.718 36 V HA 0.104 4.224 4.120 0.000 0.000 0.288 36 V C 1.406 177.340 176.094 -0.268 0.000 1.861 36 V CA 0.357 62.105 62.300 -0.920 0.000 1.188 36 V CB -0.914 30.564 31.823 -0.575 0.000 0.977 36 V HN 0.511 nan 8.190 nan 0.000 0.317 37 K N 2.010 122.298 120.400 -0.187 0.000 2.076 37 K HA 0.099 4.419 4.320 0.000 0.000 0.204 37 K C 0.427 177.025 176.600 -0.004 0.000 1.051 37 K CA 1.228 57.468 56.287 -0.077 0.000 0.949 37 K CB -0.469 31.990 32.500 -0.068 0.000 0.726 37 K HN 0.528 nan 8.250 nan 0.000 0.443 38 D N 1.705 122.105 120.400 -0.000 0.000 2.515 38 D HA -0.065 4.575 4.640 0.000 0.000 0.230 38 D C 0.581 176.977 176.300 0.159 0.000 1.181 38 D CA 0.639 54.676 54.000 0.062 0.000 0.875 38 D CB 0.687 41.526 40.800 0.066 0.000 1.213 38 D HN 0.176 nan 8.370 nan 0.000 0.478 39 K N 0.992 121.470 120.400 0.130 0.000 2.155 39 K HA -0.064 4.256 4.320 0.000 0.000 0.203 39 K C 0.079 176.821 176.600 0.236 0.000 1.052 39 K CA 0.920 57.308 56.287 0.167 0.000 0.948 39 K CB 0.027 32.586 32.500 0.098 0.000 0.728 39 K HN 0.298 nan 8.250 nan 0.000 0.448 40 K N 0.739 121.232 120.400 0.155 0.000 2.339 40 K HA 0.248 4.568 4.320 0.000 0.000 0.264 40 K C -1.383 175.276 176.600 0.098 0.000 0.986 40 K CA -0.548 55.808 56.287 0.115 0.000 0.866 40 K CB 1.108 33.654 32.500 0.076 0.000 1.103 40 K HN -0.067 nan 8.250 nan 0.000 0.441 41 Y N 1.272 121.433 120.300 -0.232 0.000 2.581 41 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 41 Y C -1.994 173.727 175.900 -0.299 0.000 1.108 41 Y CA -0.826 57.094 58.100 -0.301 0.000 1.033 41 Y CB 1.860 40.071 38.460 -0.415 0.000 1.318 41 Y HN 0.630 nan 8.280 nan 0.000 0.459 42 A N 4.400 126.533 122.820 -1.145 0.000 2.605 42 A HA 0.763 5.083 4.320 0.000 0.000 0.294 42 A C -1.952 175.080 177.584 -0.919 0.000 1.062 42 A CA -0.655 50.848 52.037 -0.890 0.000 0.682 42 A CB 1.738 20.577 19.000 -0.268 0.000 1.278 42 A HN 0.899 nan 8.150 nan 0.000 0.410 43 K N 1.450 121.491 120.400 -0.598 0.000 2.551 43 K HA 0.655 4.975 4.320 0.000 0.000 0.269 43 K C -1.401 175.086 176.600 -0.189 0.000 0.949 43 K CA -0.689 55.398 56.287 -0.333 0.000 0.849 43 K CB 1.917 34.282 32.500 -0.225 0.000 1.411 43 K HN 0.888 nan 8.250 nan 0.000 0.432 44 I N 3.714 124.211 120.570 -0.122 0.000 2.379 44 I HA 0.076 4.246 4.170 0.000 0.000 0.290 44 I C 0.806 176.892 176.117 -0.053 0.000 1.063 44 I CA -0.207 61.046 61.300 -0.078 0.000 1.351 44 I CB 0.991 38.953 38.000 -0.063 0.000 1.410 44 I HN 0.970 nan 8.210 nan 0.000 0.505 45 K N 5.379 125.755 120.400 -0.039 0.000 2.116 45 K HA -0.008 4.312 4.320 0.000 0.000 0.203 45 K C 0.244 176.840 176.600 -0.006 0.000 1.052 45 K CA 1.170 57.446 56.287 -0.019 0.000 0.952 45 K CB 0.201 32.696 32.500 -0.008 0.000 0.729 45 K HN 0.838 nan 8.250 nan 0.000 0.446 46 S N -1.859 113.840 115.700 -0.001 0.000 2.643 46 S HA 0.257 4.727 4.470 0.000 0.000 0.266 46 S C -1.125 173.481 174.600 0.010 0.000 1.130 46 S CA -1.126 57.077 58.200 0.006 0.000 0.817 46 S CB 1.554 64.763 63.200 0.015 0.000 1.107 46 S HN -0.157 nan 8.310 nan 0.000 0.471 47 V N 3.183 123.106 119.914 0.015 0.000 2.288 47 V HA 0.390 4.510 4.120 0.000 0.000 0.266 47 V C 1.624 177.730 176.094 0.021 0.000 1.048 47 V CA 0.146 62.456 62.300 0.016 0.000 0.842 47 V CB 0.008 31.845 31.823 0.025 0.000 1.064 47 V HN 1.094 nan 8.190 nan 0.000 0.472 48 S N 2.533 118.248 115.700 0.024 0.000 2.474 48 S HA 0.008 4.478 4.470 0.000 0.000 0.235 48 S C 0.767 175.379 174.600 0.021 0.000 0.997 48 S CA 0.682 58.900 58.200 0.029 0.000 0.949 48 S CB 0.033 63.260 63.200 0.045 0.000 0.766 48 S HN 1.128 nan 8.310 nan 0.000 0.517 49 S N -0.654 115.053 115.700 0.012 0.000 2.608 49 S HA 0.551 5.021 4.470 0.000 0.000 0.285 49 S C -1.828 172.767 174.600 -0.008 0.000 1.108 49 S CA -1.028 57.177 58.200 0.007 0.000 0.858 49 S CB 0.453 63.657 63.200 0.007 0.000 1.077 49 S HN 0.336 nan 8.310 nan 0.000 0.450 50 I N 2.806 123.379 120.570 0.005 0.000 2.540 50 I HA 0.370 4.540 4.170 0.000 0.000 0.280 50 I C -0.583 175.546 176.117 0.020 0.000 1.083 50 I CA -0.243 61.058 61.300 0.002 0.000 1.080 50 I CB 1.646 39.675 38.000 0.049 0.000 1.205 50 I HN 0.690 nan 8.210 nan 0.000 0.459 51 E N 3.879 124.082 120.200 0.005 0.000 2.235 51 E HA 0.848 5.199 4.350 0.000 0.000 0.265 51 E C 0.062 176.679 176.600 0.029 0.000 0.940 51 E CA -0.702 55.710 56.400 0.019 0.000 0.819 51 E CB 2.740 32.446 29.700 0.009 0.000 1.206 51 E HN 0.716 nan 8.360 nan 0.000 0.409 52 G N 1.585 110.412 108.800 0.044 0.000 2.343 52 G HA2 -0.056 3.904 3.960 0.000 0.000 0.562 52 G HA3 -0.056 3.904 3.960 0.000 0.000 0.562 52 G C -1.830 173.123 174.900 0.089 0.000 1.269 52 G CA -0.539 44.599 45.100 0.064 0.000 1.011 52 G HN 0.666 nan 8.290 nan 0.000 0.498 53 D N -1.491 118.980 120.400 0.118 0.000 2.375 53 D HA 0.511 5.152 4.640 0.000 0.000 0.247 53 D C -0.755 175.666 176.300 0.202 0.000 1.061 53 D CA -0.554 53.524 54.000 0.130 0.000 0.834 53 D CB 1.598 42.461 40.800 0.105 0.000 1.247 53 D HN 0.977 nan 8.370 nan 0.000 0.489 54 C N 3.530 122.935 119.300 0.175 0.000 2.814 54 C HA 0.445 4.905 4.460 0.000 0.000 0.269 54 C C -0.623 174.432 174.990 0.108 0.000 1.090 54 C CA -0.379 58.764 59.018 0.209 0.000 1.492 54 C CB -0.722 27.131 27.740 0.189 0.000 1.825 54 C HN 0.725 nan 8.230 nan 0.000 0.442 55 E N 3.119 123.386 120.200 0.112 0.000 2.256 55 E HA 0.728 5.078 4.350 0.000 0.000 0.267 55 E C -1.429 175.180 176.600 0.015 0.000 0.892 55 E CA -0.495 55.925 56.400 0.033 0.000 0.775 55 E CB 2.095 31.814 29.700 0.031 0.000 1.207 55 E HN 0.456 nan 8.360 nan 0.000 0.420 56 V N 4.148 124.037 119.914 -0.041 0.000 2.378 56 V HA 0.418 4.538 4.120 0.000 0.000 0.288 56 V C -0.658 175.410 176.094 -0.044 0.000 1.016 56 V CA -0.712 61.558 62.300 -0.050 0.000 0.840 56 V CB 1.185 32.952 31.823 -0.094 0.000 0.994 56 V HN 0.671 nan 8.190 nan 0.000 0.431 57 N N 2.761 121.437 118.700 -0.040 0.000 3.038 57 N HA 0.686 5.426 4.740 0.000 0.000 0.307 57 N C -1.071 174.413 175.510 -0.043 0.000 1.441 57 N CA -0.900 52.126 53.050 -0.039 0.000 0.772 57 N CB 1.399 39.864 38.487 -0.037 0.000 1.651 57 N HN 0.729 nan 8.380 nan 0.000 0.593 58 Q N 0.283 120.059 119.800 -0.040 0.000 2.309 58 Q HA 0.643 4.983 4.340 0.000 0.000 0.273 58 Q C -1.692 174.285 176.000 -0.037 0.000 1.040 58 Q CA -0.616 55.163 55.803 -0.040 0.000 0.834 58 Q CB 1.628 30.345 28.738 -0.035 0.000 1.345 58 Q HN 0.486 nan 8.270 nan 0.000 0.414 59 R N 2.056 122.533 120.500 -0.039 0.000 2.626 59 R HA 0.520 4.860 4.340 0.000 0.000 0.274 59 R C -1.010 175.271 176.300 -0.032 0.000 1.031 59 R CA -0.410 55.669 56.100 -0.035 0.000 0.898 59 R CB 1.709 31.985 30.300 -0.040 0.000 1.222 59 R HN 0.855 nan 8.270 nan 0.000 0.455 60 K N -0.016 120.368 120.400 -0.026 0.000 1.705 60 K HA -0.205 4.115 4.320 0.000 0.000 0.508 60 K C 0.524 177.111 176.600 -0.022 0.000 1.840 60 K CA 1.214 57.487 56.287 -0.023 0.000 0.816 60 K CB -1.114 31.372 32.500 -0.023 0.000 1.348 60 K HN 0.832 nan 8.250 nan 0.000 0.681 61 G N 1.603 110.391 108.800 -0.020 0.000 3.332 61 G HA2 0.119 4.079 3.960 0.000 0.000 0.242 61 G HA3 0.119 4.079 3.960 0.000 0.000 0.242 61 G C -0.343 174.545 174.900 -0.020 0.000 1.276 61 G CA 0.549 45.638 45.100 -0.018 0.000 0.988 61 G HN 0.240 nan 8.290 nan 0.000 0.517 62 K N -1.326 119.059 120.400 -0.025 0.000 2.555 62 K HA 0.488 4.808 4.320 0.000 0.000 0.279 62 K C -1.539 175.040 176.600 -0.035 0.000 0.986 62 K CA -0.821 55.449 56.287 -0.028 0.000 0.880 62 K CB 2.624 35.108 32.500 -0.026 0.000 1.474 62 K HN -0.129 nan 8.250 nan 0.000 0.433 63 V N 2.927 122.819 119.914 -0.036 0.000 2.417 63 V HA 0.483 4.603 4.120 0.000 0.000 0.291 63 V C -0.303 175.763 176.094 -0.045 0.000 1.024 63 V CA -0.604 61.671 62.300 -0.042 0.000 0.861 63 V CB 0.730 32.527 31.823 -0.043 0.000 0.985 63 V HN 0.683 nan 8.190 nan 0.000 0.436 64 I N 1.954 122.491 120.570 -0.055 0.000 3.457 64 I HA 0.970 5.140 4.170 0.000 0.000 0.307 64 I C -0.322 175.764 176.117 -0.052 0.000 1.138 64 I CA -1.027 60.235 61.300 -0.063 0.000 0.974 64 I CB 2.290 40.225 38.000 -0.107 0.000 1.324 64 I HN 0.486 nan 8.210 nan 0.000 0.485 65 S N 0.732 116.402 115.700 -0.050 0.000 2.626 65 S HA 0.571 5.041 4.470 0.000 0.000 0.275 65 S C -0.872 173.682 174.600 -0.078 0.000 1.175 65 S CA -0.607 57.611 58.200 0.030 0.000 0.982 65 S CB 0.626 63.955 63.200 0.215 0.000 1.093 65 S HN 0.702 nan 8.310 nan 0.000 0.472 66 L N 5.689 126.828 121.223 -0.141 0.000 3.036 66 L HA 0.403 4.743 4.340 0.000 0.000 0.237 66 L C 0.226 177.188 176.870 0.153 0.000 1.319 66 L CA -0.662 53.992 54.840 -0.310 0.000 1.112 66 L CB -0.831 41.042 42.059 -0.310 0.000 1.480 66 L HN 0.711 nan 8.230 nan 0.000 0.506 67 F N -1.544 118.559 119.950 0.255 0.000 2.545 67 F HA 0.377 4.904 4.527 0.000 0.000 0.348 67 F C 0.184 176.157 175.800 0.288 0.000 1.163 67 F CA -0.396 57.762 58.000 0.262 0.000 1.331 67 F CB 0.303 39.474 39.000 0.284 0.000 1.138 67 F HN -0.023 nan 8.300 nan 0.000 0.602 68 D N 3.591 124.237 120.400 0.410 0.000 2.452 68 D HA 0.364 5.004 4.640 0.000 0.000 0.226 68 D C -1.525 174.901 176.300 0.209 0.000 1.366 68 D CA -0.240 53.893 54.000 0.222 0.000 0.986 68 D CB 1.059 41.920 40.800 0.102 0.000 1.420 68 D HN 0.695 nan 8.370 nan 0.000 0.583 69 L N 1.774 123.114 121.223 0.195 0.000 2.319 69 L HA 0.585 4.925 4.340 0.000 0.000 0.267 69 L C 0.120 176.958 176.870 -0.054 0.000 1.011 69 L CA -0.938 53.946 54.840 0.073 0.000 0.818 69 L CB 2.262 44.360 42.059 0.065 0.000 1.316 69 L HN 0.108 nan 8.230 nan 0.000 0.432 70 K N 2.228 122.581 120.400 -0.077 0.000 2.376 70 K HA 0.660 4.980 4.320 0.000 0.000 0.257 70 K C -1.561 174.948 176.600 -0.151 0.000 0.939 70 K CA -0.442 55.773 56.287 -0.119 0.000 0.809 70 K CB 1.522 33.982 32.500 -0.067 0.000 1.121 70 K HN 0.480 nan 8.250 nan 0.000 0.425 71 I N 2.311 122.747 120.570 -0.224 0.000 2.569 71 I HA 0.318 4.488 4.170 0.000 0.000 0.296 71 I C -0.582 175.459 176.117 -0.127 0.000 1.028 71 I CA -0.853 60.319 61.300 -0.214 0.000 1.082 71 I CB 2.514 40.279 38.000 -0.391 0.000 1.264 71 I HN 0.519 nan 8.210 nan 0.000 0.429 72 T N 4.905 119.417 114.554 -0.069 0.000 2.879 72 T HA 0.547 4.897 4.350 0.000 0.000 0.290 72 T C -0.519 174.180 174.700 -0.002 0.000 0.993 72 T CA -0.549 61.537 62.100 -0.023 0.000 0.975 72 T CB 1.820 70.688 68.868 0.000 0.000 0.981 72 T HN 0.411 nan 8.240 nan 0.000 0.439 73 V N 1.862 121.784 119.914 0.012 0.000 2.919 73 V HA 0.750 4.870 4.120 0.000 0.000 0.316 73 V C -0.596 175.510 176.094 0.020 0.000 1.077 73 V CA -1.180 61.129 62.300 0.014 0.000 0.977 73 V CB 1.534 33.361 31.823 0.008 0.000 1.039 73 V HN 0.747 nan 8.190 nan 0.000 0.441 74 L N 3.679 124.914 121.223 0.020 0.000 2.344 74 L HA 0.725 5.065 4.340 0.000 0.000 0.272 74 L C -0.294 176.565 176.870 -0.018 0.000 1.035 74 L CA -0.696 54.159 54.840 0.026 0.000 0.807 74 L CB 1.750 43.845 42.059 0.061 0.000 1.237 74 L HN 0.842 nan 8.230 nan 0.000 0.442 75 I N -1.420 119.121 120.570 -0.049 0.000 2.894 75 I HA 0.620 4.790 4.170 0.000 0.000 0.302 75 I C -1.189 174.877 176.117 -0.086 0.000 1.188 75 I CA -0.732 60.525 61.300 -0.071 0.000 1.014 75 I CB 2.678 40.640 38.000 -0.063 0.000 1.242 75 I HN 0.561 nan 8.210 nan 0.000 0.430 76 E N 2.051 122.156 120.200 -0.158 0.000 2.336 76 E HA 0.847 5.197 4.350 0.000 0.000 0.267 76 E C -0.538 175.742 176.600 -0.533 0.000 0.906 76 E CA -1.100 55.136 56.400 -0.273 0.000 0.781 76 E CB 2.732 32.328 29.700 -0.173 0.000 1.261 76 E HN 1.042 nan 8.360 nan 0.000 0.436 77 G N 0.725 108.942 108.800 -0.971 0.000 2.340 77 G HA2 0.471 4.431 3.960 0.000 0.000 0.299 77 G HA3 0.471 4.431 3.960 0.000 0.000 0.299 77 G C -1.950 172.206 174.900 -1.239 0.000 1.291 77 G CA -0.680 43.713 45.100 -1.178 0.000 0.841 77 G HN 0.726 nan 8.290 nan 0.000 0.500 78 H N -2.779 116.004 119.070 -0.479 0.000 3.060 78 H HA 0.755 5.311 4.556 0.000 0.000 0.330 78 H C -0.932 174.524 175.328 0.213 0.000 1.305 78 H CA -0.659 55.352 56.048 -0.062 0.000 1.209 78 H CB 1.327 31.060 29.762 -0.049 0.000 1.913 78 H HN 1.557 nan 8.280 nan 0.000 0.534 79 V N -1.006 119.152 119.914 0.406 0.000 3.049 79 V HA 0.495 4.615 4.120 0.000 0.000 0.309 79 V C -0.550 175.666 176.094 0.204 0.000 1.148 79 V CA -0.921 61.547 62.300 0.282 0.000 0.990 79 V CB 2.038 33.983 31.823 0.203 0.000 1.039 79 V HN 1.149 nan 8.190 nan 0.000 0.430 80 D N 2.260 122.748 120.400 0.147 0.000 2.357 80 D HA 0.432 5.072 4.640 0.000 0.000 0.242 80 D C 0.348 176.690 176.300 0.069 0.000 1.153 80 D CA 0.204 54.260 54.000 0.092 0.000 0.918 80 D CB 1.752 42.594 40.800 0.070 0.000 1.181 80 D HN 1.014 nan 8.370 nan 0.000 0.435 81 S N -0.056 115.674 115.700 0.050 0.000 2.801 81 S HA 0.305 4.775 4.470 0.000 0.000 0.312 81 S C 1.012 175.628 174.600 0.027 0.000 1.112 81 S CA -0.783 57.440 58.200 0.039 0.000 0.943 81 S CB 1.791 65.012 63.200 0.036 0.000 1.269 81 S HN 0.428 nan 8.310 nan 0.000 0.558 82 K N 1.010 121.422 120.400 0.021 0.000 2.000 82 K HA -0.193 4.127 4.320 0.000 0.000 0.218 82 K C 1.551 178.159 176.600 0.014 0.000 1.053 82 K CA 2.391 58.687 56.287 0.016 0.000 0.946 82 K CB -0.825 31.683 32.500 0.013 0.000 0.723 82 K HN 0.848 nan 8.250 nan 0.000 0.446 83 D N -1.199 119.209 120.400 0.013 0.000 2.378 83 D HA -0.030 4.610 4.640 0.000 0.000 0.222 83 D C 1.100 177.406 176.300 0.009 0.000 0.980 83 D CA 1.001 55.006 54.000 0.009 0.000 0.907 83 D CB 0.042 40.847 40.800 0.007 0.000 0.899 83 D HN 0.454 nan 8.370 nan 0.000 0.527 84 G N -0.225 108.583 108.800 0.013 0.000 2.194 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 84 G C 0.374 175.279 174.900 0.009 0.000 0.987 84 G CA 0.192 45.299 45.100 0.013 0.000 0.635 84 G HN 0.874 nan 8.290 nan 0.000 0.520 85 S N 0.526 116.231 115.700 0.007 0.000 2.448 85 S HA 0.720 5.190 4.470 0.000 0.000 0.279 85 S C 0.655 175.259 174.600 0.006 0.000 1.195 85 S CA 0.536 58.735 58.200 -0.002 0.000 1.051 85 S CB 1.597 64.796 63.200 -0.002 0.000 0.948 85 S HN 1.885 nan 8.310 nan 0.000 0.493 86 A N 3.952 126.763 122.820 -0.015 0.000 2.546 86 A HA 0.462 4.782 4.320 0.000 0.000 0.243 86 A C 0.102 177.693 177.584 0.011 0.000 1.063 86 A CA -0.498 51.539 52.037 0.002 0.000 0.757 86 A CB -0.590 18.335 19.000 -0.124 0.000 0.991 86 A HN 1.218 nan 8.150 nan 0.000 0.503 87 L N 2.052 123.328 121.223 0.088 0.000 2.319 87 L HA 0.674 5.014 4.340 0.000 0.000 0.281 87 L C -2.858 174.112 176.870 0.168 0.000 1.005 87 L CA -2.381 52.518 54.840 0.098 0.000 0.828 87 L CB 1.062 43.179 42.059 0.097 0.000 1.227 87 L HN 0.206 nan 8.230 nan 0.000 0.415 88 P HA 0.519 nan 4.420 nan 0.000 0.274 88 P C -1.087 176.271 177.300 0.097 0.000 1.231 88 P CA -0.051 63.080 63.100 0.052 0.000 0.790 88 P CB 0.715 32.415 31.700 0.001 0.000 0.951 89 F N -1.449 118.537 119.950 0.059 0.000 2.715 89 F HA 0.752 5.279 4.527 0.000 0.000 0.318 89 F C -0.963 174.835 175.800 -0.005 0.000 1.141 89 F CA -1.131 56.883 58.000 0.024 0.000 0.950 89 F CB 1.388 40.383 39.000 -0.008 0.000 1.374 89 F HN 0.212 nan 8.300 nan 0.000 0.477 90 E N -0.300 120.093 120.200 0.322 0.000 2.413 90 E HA 0.693 5.043 4.350 0.000 0.000 0.277 90 E C -0.763 175.728 176.600 -0.182 0.000 0.958 90 E CA -1.088 55.388 56.400 0.126 0.000 0.779 90 E CB 2.677 32.490 29.700 0.188 0.000 1.278 90 E HN 1.132 nan 8.360 nan 0.000 0.456 91 G N 0.311 108.760 108.800 -0.585 0.000 2.364 91 G HA2 0.515 4.475 3.960 0.000 0.000 0.286 91 G HA3 0.515 4.475 3.960 0.000 0.000 0.286 91 G C -1.378 173.060 174.900 -0.770 0.000 1.241 91 G CA 0.020 44.266 45.100 -1.422 0.000 0.887 91 G HN 0.707 nan 8.290 nan 0.000 0.484 92 S N -1.518 113.897 115.700 -0.475 0.000 2.588 92 S HA 0.776 5.246 4.470 0.000 0.000 0.269 92 S C -1.467 173.096 174.600 -0.062 0.000 1.157 92 S CA -0.814 57.306 58.200 -0.134 0.000 0.824 92 S CB 1.674 64.899 63.200 0.042 0.000 1.126 92 S HN 0.972 nan 8.310 nan 0.000 0.464 93 I N 1.979 122.550 120.570 0.001 0.000 2.466 93 I HA 0.437 4.607 4.170 0.000 0.000 0.289 93 I C -0.633 175.512 176.117 0.048 0.000 1.026 93 I CA -0.573 60.756 61.300 0.048 0.000 1.078 93 I CB 1.913 39.974 38.000 0.103 0.000 1.249 93 I HN 0.738 nan 8.210 nan 0.000 0.429 94 N N 6.292 125.013 118.700 0.035 0.000 2.424 94 N HA 0.380 5.120 4.740 0.000 0.000 0.271 94 N C -1.442 174.030 175.510 -0.063 0.000 0.985 94 N CA -0.332 52.712 53.050 -0.010 0.000 0.921 94 N CB 2.087 40.572 38.487 -0.003 0.000 1.149 94 N HN 0.283 nan 8.380 nan 0.000 0.492 95 V N 6.856 126.687 119.914 -0.138 0.000 2.311 95 V HA 0.287 4.407 4.120 0.000 0.000 0.275 95 V C -1.157 174.803 176.094 -0.223 0.000 1.022 95 V CA -1.326 60.807 62.300 -0.277 0.000 0.830 95 V CB 1.280 32.848 31.823 -0.424 0.000 1.012 95 V HN 0.653 nan 8.190 nan 0.000 0.452 96 P HA -0.070 nan 4.420 nan 0.000 0.221 96 P C 0.319 177.543 177.300 -0.128 0.000 1.150 96 P CA 0.938 63.965 63.100 -0.122 0.000 0.800 96 P CB 0.884 32.531 31.700 -0.088 0.000 0.787 97 E N -0.179 119.929 120.200 -0.153 0.000 2.294 97 E HA 0.397 4.747 4.350 0.000 0.000 0.272 97 E C -1.899 174.649 176.600 -0.087 0.000 0.896 97 E CA -0.673 55.653 56.400 -0.123 0.000 0.802 97 E CB 2.044 31.673 29.700 -0.119 0.000 1.267 97 E HN -0.315 nan 8.360 nan 0.000 0.406 98 V N 3.424 123.300 119.914 -0.062 0.000 2.380 98 V HA 0.798 4.918 4.120 0.000 0.000 0.286 98 V C -0.203 176.023 176.094 0.219 0.000 1.015 98 V CA -0.205 62.163 62.300 0.114 0.000 0.834 98 V CB 0.778 32.426 31.823 -0.292 0.000 1.009 98 V HN 0.768 nan 8.190 nan 0.000 0.428 99 A N 3.585 126.449 122.820 0.075 0.000 2.486 99 A HA 0.857 5.177 4.320 0.000 0.000 0.289 99 A C 0.396 177.582 177.584 -0.663 0.000 1.176 99 A CA -0.544 51.326 52.037 -0.277 0.000 0.757 99 A CB 1.030 19.785 19.000 -0.408 0.000 1.337 99 A HN 0.849 nan 8.150 nan 0.000 0.423 100 F N 0.498 119.700 119.950 -1.247 0.000 2.161 100 F HA -0.145 4.382 4.527 0.000 0.000 0.300 100 F C 1.472 177.102 175.800 -0.283 0.000 1.089 100 F CA 1.986 59.463 58.000 -0.872 0.000 1.282 100 F CB -0.468 38.113 39.000 -0.698 0.000 1.010 100 F HN 0.550 nan 8.300 nan 0.000 0.485 101 D N 0.132 119.729 120.400 -1.337 0.000 2.355 101 D HA -0.014 4.626 4.640 0.000 0.000 0.218 101 D C 0.481 176.530 176.300 -0.419 0.000 1.004 101 D CA 0.244 53.792 54.000 -0.753 0.000 0.880 101 D CB -0.300 39.930 40.800 -0.951 0.000 0.911 101 D HN 0.305 nan 8.370 nan 0.000 0.528 102 S N 0.484 115.943 115.700 -0.401 0.000 2.566 102 S HA 0.071 4.541 4.470 0.000 0.000 0.280 102 S C 0.254 174.717 174.600 -0.228 0.000 1.343 102 S CA 0.134 58.110 58.200 -0.374 0.000 1.036 102 S CB 1.136 64.071 63.200 -0.442 0.000 0.866 102 S HN 0.242 nan 8.310 nan 0.000 0.526 103 E N -0.360 119.666 120.200 -0.289 0.000 2.410 103 E HA 0.480 4.830 4.350 0.000 0.000 0.269 103 E C 0.687 177.245 176.600 -0.071 0.000 0.937 103 E CA -0.804 55.537 56.400 -0.098 0.000 0.793 103 E CB 1.308 30.966 29.700 -0.070 0.000 1.314 103 E HN 0.525 nan 8.360 nan 0.000 0.447 104 A N 0.679 123.569 122.820 0.117 0.000 2.042 104 A HA -0.222 4.098 4.320 0.000 0.000 0.222 104 A C 1.869 179.596 177.584 0.239 0.000 1.167 104 A CA 2.595 54.784 52.037 0.253 0.000 0.649 104 A CB -0.567 18.548 19.000 0.193 0.000 0.809 104 A HN 0.483 nan 8.150 nan 0.000 0.457 105 S N -1.920 113.832 115.700 0.087 0.000 2.511 105 S HA 0.069 4.540 4.470 0.000 0.000 0.214 105 S C 1.633 176.243 174.600 0.017 0.000 0.997 105 S CA 0.719 58.972 58.200 0.089 0.000 0.908 105 S CB -0.099 63.134 63.200 0.056 0.000 0.803 105 S HN 0.423 nan 8.310 nan 0.000 0.504 106 S N 0.858 116.468 115.700 -0.150 0.000 2.419 106 S HA 0.048 4.518 4.470 0.000 0.000 0.233 106 S C 0.148 174.629 174.600 -0.199 0.000 1.016 106 S CA 0.320 58.386 58.200 -0.224 0.000 0.974 106 S CB -0.646 62.333 63.200 -0.369 0.000 0.786 106 S HN 0.660 nan 8.310 nan 0.000 0.492 107 Y N 2.578 122.881 120.300 0.005 0.000 2.721 107 Y HA 0.091 4.641 4.550 0.000 0.000 0.329 107 Y C 0.903 176.708 175.900 -0.159 0.000 1.211 107 Y CA -0.171 57.858 58.100 -0.118 0.000 1.512 107 Y CB 0.236 38.690 38.460 -0.011 0.000 1.249 107 Y HN 0.090 nan 8.280 nan 0.000 0.549 108 Q N 4.225 123.926 119.800 -0.165 0.000 2.322 108 Q HA 0.367 4.707 4.340 0.000 0.000 0.265 108 Q C -1.307 174.503 176.000 -0.316 0.000 0.985 108 Q CA -0.644 55.095 55.803 -0.106 0.000 0.849 108 Q CB 1.647 30.348 28.738 -0.062 0.000 1.274 108 Q HN 0.531 nan 8.270 nan 0.000 0.449 109 F N 0.746 120.733 119.950 0.060 0.000 2.458 109 F HA 0.330 4.857 4.527 0.000 0.000 0.330 109 F C 0.637 176.443 175.800 0.011 0.000 1.082 109 F CA -0.792 57.231 58.000 0.039 0.000 0.995 109 F CB 1.502 40.524 39.000 0.036 0.000 1.170 109 F HN 0.256 nan 8.300 nan 0.000 0.478 110 D N 3.540 124.032 120.400 0.153 0.000 2.408 110 D HA 0.330 4.970 4.640 0.000 0.000 0.261 110 D C -0.837 175.499 176.300 0.061 0.000 1.190 110 D CA -0.100 53.947 54.000 0.079 0.000 0.910 110 D CB 0.798 41.619 40.800 0.036 0.000 1.097 110 D HN 0.374 nan 8.370 nan 0.000 0.522 111 I N 1.747 122.341 120.570 0.040 0.000 2.312 111 I HA 0.163 4.333 4.170 0.000 0.000 0.291 111 I C 0.526 176.613 176.117 -0.051 0.000 1.031 111 I CA -0.132 61.158 61.300 -0.017 0.000 1.293 111 I CB 1.327 39.300 38.000 -0.045 0.000 1.403 111 I HN 0.019 nan 8.210 nan 0.000 0.484 112 S N 6.921 122.571 115.700 -0.082 0.000 2.478 112 S HA 0.568 5.038 4.470 0.000 0.000 0.312 112 S C -0.308 174.149 174.600 -0.237 0.000 1.094 112 S CA -0.534 57.615 58.200 -0.084 0.000 1.081 112 S CB 1.152 64.369 63.200 0.029 0.000 1.007 112 S HN 0.283 nan 8.310 nan 0.000 0.475 113 I N 4.074 124.536 120.570 -0.180 0.000 2.330 113 I HA 0.298 4.468 4.170 0.000 0.000 0.289 113 I C -0.206 175.893 176.117 -0.030 0.000 1.001 113 I CA -0.595 60.565 61.300 -0.233 0.000 1.193 113 I CB 0.323 38.160 38.000 -0.270 0.000 1.345 113 I HN 0.620 nan 8.210 nan 0.000 0.461 114 F N 6.845 126.821 119.950 0.043 0.000 2.602 114 F HA 0.002 4.529 4.527 0.000 0.000 0.385 114 F C 1.075 176.898 175.800 0.040 0.000 1.063 114 F CA -0.512 57.513 58.000 0.042 0.000 1.233 114 F CB 0.320 39.353 39.000 0.056 0.000 1.067 114 F HN 0.418 nan 8.300 nan 0.000 0.564 115 K N 1.817 122.354 120.400 0.228 0.000 3.451 115 K HA -0.262 4.058 4.320 0.000 0.000 0.273 115 K C -0.190 176.467 176.600 0.095 0.000 0.944 115 K CA 0.519 56.881 56.287 0.125 0.000 0.734 115 K CB -1.457 31.110 32.500 0.110 0.000 1.437 115 K HN 0.815 nan 8.250 nan 0.000 0.454 116 E N 0.740 120.980 120.200 0.067 0.000 2.418 116 E HA 0.208 4.558 4.350 0.000 0.000 0.261 116 E C 0.033 176.644 176.600 0.018 0.000 1.070 116 E CA 0.404 56.815 56.400 0.019 0.000 0.931 116 E CB 0.654 30.345 29.700 -0.016 0.000 0.954 116 E HN 0.429 nan 8.360 nan 0.000 0.439 117 T N -0.154 114.403 114.554 0.005 0.000 2.923 117 T HA 0.208 4.558 4.350 0.000 0.000 0.311 117 T C 0.614 175.312 174.700 -0.004 0.000 1.183 117 T CA -0.573 61.532 62.100 0.009 0.000 1.020 117 T CB 1.493 70.375 68.868 0.024 0.000 1.165 117 T HN 0.284 nan 8.240 nan 0.000 0.482 118 S N 0.927 116.625 115.700 -0.003 0.000 2.444 118 S HA -0.191 4.279 4.470 0.000 0.000 0.244 118 S C 1.608 176.204 174.600 -0.007 0.000 1.025 118 S CA 2.014 60.210 58.200 -0.007 0.000 0.995 118 S CB -0.428 62.771 63.200 -0.002 0.000 0.781 118 S HN 0.857 nan 8.310 nan 0.000 0.496 119 E N 0.687 120.889 120.200 0.004 0.000 2.158 119 E HA 0.071 4.421 4.350 0.000 0.000 0.191 119 E C 1.332 177.937 176.600 0.009 0.000 0.982 119 E CA 0.530 56.938 56.400 0.013 0.000 0.823 119 E CB -0.156 29.561 29.700 0.027 0.000 0.766 119 E HN 0.449 nan 8.360 nan 0.000 0.468 120 L N 1.847 123.065 121.223 -0.008 0.000 2.645 120 L HA 0.020 4.360 4.340 0.000 0.000 0.235 120 L C 2.184 178.983 176.870 -0.119 0.000 1.150 120 L CA 0.062 54.870 54.840 -0.053 0.000 0.911 120 L CB -0.417 41.597 42.059 -0.075 0.000 1.077 120 L HN 0.169 nan 8.230 nan 0.000 0.438 121 S N -0.623 115.034 115.700 -0.072 0.000 2.402 121 S HA -0.203 4.267 4.470 0.000 0.000 0.233 121 S C 1.655 176.201 174.600 -0.090 0.000 1.030 121 S CA 1.005 59.158 58.200 -0.077 0.000 1.003 121 S CB -0.144 63.029 63.200 -0.044 0.000 0.813 121 S HN 0.417 nan 8.310 nan 0.000 0.477 122 E N 1.512 121.669 120.200 -0.072 0.000 2.418 122 E HA 0.200 4.550 4.350 0.000 0.000 0.197 122 E C 2.142 178.679 176.600 -0.104 0.000 1.026 122 E CA 0.705 57.068 56.400 -0.063 0.000 0.862 122 E CB -0.560 29.129 29.700 -0.019 0.000 0.799 122 E HN 0.665 nan 8.360 nan 0.000 0.518 123 A N 2.165 124.864 122.820 -0.202 0.000 1.827 123 A HA -0.261 4.059 4.320 0.000 0.000 0.215 123 A C 2.033 179.462 177.584 -0.257 0.000 1.212 123 A CA 1.773 53.600 52.037 -0.350 0.000 0.624 123 A CB -0.560 17.916 19.000 -0.873 0.000 0.853 123 A HN 0.135 nan 8.150 nan 0.000 0.450 124 K N -0.537 119.704 120.400 -0.265 0.000 2.090 124 K HA -0.231 4.089 4.320 0.000 0.000 0.218 124 K C -0.281 176.243 176.600 -0.126 0.000 1.055 124 K CA 2.409 58.588 56.287 -0.179 0.000 0.941 124 K CB -1.576 30.839 32.500 -0.143 0.000 0.722 124 K HN 0.381 nan 8.250 nan 0.000 0.458 125 P HA -0.186 nan 4.420 nan 0.000 0.216 125 P C 1.404 178.658 177.300 -0.076 0.000 1.150 125 P CA 0.939 63.993 63.100 -0.076 0.000 0.843 125 P CB 0.028 31.692 31.700 -0.060 0.000 0.787 126 L N -0.537 120.639 121.223 -0.078 0.000 1.970 126 L HA -0.168 4.172 4.340 0.000 0.000 0.212 126 L C 2.221 179.039 176.870 -0.087 0.000 1.071 126 L CA 1.872 56.673 54.840 -0.065 0.000 0.751 126 L CB -1.252 40.779 42.059 -0.046 0.000 0.889 126 L HN -0.138 nan 8.230 nan 0.000 0.432 127 I N -0.558 119.948 120.570 -0.106 0.000 2.151 127 I HA -0.362 3.808 4.170 0.000 0.000 0.243 127 I C 2.665 178.690 176.117 -0.154 0.000 1.080 127 I CA 1.632 62.856 61.300 -0.126 0.000 1.339 127 I CB -0.533 37.392 38.000 -0.126 0.000 1.039 127 I HN 0.302 nan 8.210 nan 0.000 0.409 128 R N 0.646 121.062 120.500 -0.139 0.000 2.127 128 R HA -0.142 4.198 4.340 0.000 0.000 0.238 128 R C 2.420 178.630 176.300 -0.150 0.000 1.134 128 R CA 1.933 57.941 56.100 -0.153 0.000 0.975 128 R CB -0.363 29.876 30.300 -0.102 0.000 0.865 128 R HN 0.531 nan 8.270 nan 0.000 0.447 129 S N -0.523 115.110 115.700 -0.113 0.000 2.497 129 S HA 0.106 4.576 4.470 0.000 0.000 0.221 129 S C 1.514 176.059 174.600 -0.092 0.000 1.037 129 S CA -0.081 58.064 58.200 -0.092 0.000 0.920 129 S CB 0.485 63.648 63.200 -0.062 0.000 0.800 129 S HN 0.069 nan 8.310 nan 0.000 0.505 130 E N 0.534 120.675 120.200 -0.098 0.000 2.340 130 E HA 0.352 4.702 4.350 0.000 0.000 0.198 130 E C 1.442 177.973 176.600 -0.115 0.000 0.961 130 E CA 0.188 56.536 56.400 -0.087 0.000 0.905 130 E CB 0.070 29.732 29.700 -0.063 0.000 0.884 130 E HN 0.430 nan 8.360 nan 0.000 0.491 131 L N -0.118 121.011 121.223 -0.156 0.000 2.488 131 L HA 0.167 4.507 4.340 0.000 0.000 0.186 131 L C 2.022 178.730 176.870 -0.269 0.000 1.124 131 L CA 0.755 55.484 54.840 -0.186 0.000 0.838 131 L CB -0.630 41.324 42.059 -0.175 0.000 1.107 131 L HN -0.028 nan 8.230 nan 0.000 0.494 132 L N 1.320 122.303 121.223 -0.401 0.000 2.034 132 L HA -0.216 4.124 4.340 0.000 0.000 0.217 132 L C -0.334 176.249 176.870 -0.478 0.000 1.077 132 L CA 2.012 56.404 54.840 -0.746 0.000 0.769 132 L CB -2.533 38.909 42.059 -1.029 0.000 0.890 132 L HN 0.324 nan 8.230 nan 0.000 0.435 133 P HA -0.171 nan 4.420 nan 0.000 0.217 133 P C 1.289 178.515 177.300 -0.122 0.000 1.150 133 P CA 1.487 64.500 63.100 -0.145 0.000 0.832 133 P CB -0.055 31.587 31.700 -0.097 0.000 0.787 134 K N -0.307 120.003 120.400 -0.150 0.000 2.148 134 K HA -0.008 4.312 4.320 0.000 0.000 0.204 134 K C 2.334 178.811 176.600 -0.204 0.000 1.050 134 K CA 0.920 57.125 56.287 -0.137 0.000 0.942 134 K CB -0.472 31.953 32.500 -0.125 0.000 0.724 134 K HN 0.207 nan 8.250 nan 0.000 0.446 135 L N 0.559 121.617 121.223 -0.275 0.000 2.141 135 L HA -0.141 4.199 4.340 0.000 0.000 0.209 135 L C 2.490 179.007 176.870 -0.587 0.000 1.094 135 L CA 1.021 55.574 54.840 -0.478 0.000 0.763 135 L CB -0.341 41.542 42.059 -0.293 0.000 0.908 135 L HN 0.162 nan 8.230 nan 0.000 0.437 136 R N 0.408 120.814 120.500 -0.156 0.000 2.075 136 R HA -0.209 4.131 4.340 0.000 0.000 0.230 136 R C 2.324 178.661 176.300 0.062 0.000 1.140 136 R CA 1.932 58.067 56.100 0.059 0.000 0.928 136 R CB -0.640 29.813 30.300 0.254 0.000 0.834 136 R HN 0.519 nan 8.270 nan 0.000 0.429 137 Q N 0.733 120.570 119.800 0.062 0.000 2.234 137 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 137 Q C 2.037 178.097 176.000 0.101 0.000 0.980 137 Q CA 1.454 57.323 55.803 0.111 0.000 0.869 137 Q CB -0.411 28.373 28.738 0.078 0.000 0.912 137 Q HN 0.410 nan 8.270 nan 0.000 0.436 138 I N 0.435 120.981 120.570 -0.040 0.000 2.099 138 I HA -0.272 3.898 4.170 0.000 0.000 0.239 138 I C 1.880 178.126 176.117 0.216 0.000 1.066 138 I CA 1.406 62.695 61.300 -0.019 0.000 1.324 138 I CB -0.381 37.458 38.000 -0.269 0.000 1.037 138 I HN 0.128 nan 8.210 nan 0.000 0.401 139 F N 0.870 120.896 119.950 0.127 0.000 2.307 139 F HA -0.224 4.303 4.527 0.000 0.000 0.301 139 F C 2.632 178.687 175.800 0.424 0.000 1.076 139 F CA 0.956 59.062 58.000 0.178 0.000 1.383 139 F CB -0.962 37.769 39.000 -0.448 0.000 1.055 139 F HN 0.209 nan 8.300 nan 0.000 0.526 140 Q N -0.293 119.823 119.800 0.526 0.000 2.049 140 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 140 Q C 2.256 178.507 176.000 0.418 0.000 0.971 140 Q CA 1.105 57.195 55.803 0.479 0.000 0.833 140 Q CB -0.653 28.298 28.738 0.355 0.000 0.896 140 Q HN 0.332 nan 8.270 nan 0.000 0.434 141 Q N 0.417 120.440 119.800 0.372 0.000 2.181 141 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 141 Q C 1.669 177.902 176.000 0.388 0.000 0.980 141 Q CA 1.064 57.067 55.803 0.333 0.000 0.862 141 Q CB -0.572 28.351 28.738 0.308 0.000 0.905 141 Q HN 0.309 nan 8.270 nan 0.000 0.429 142 F N -0.237 119.943 119.950 0.383 0.000 2.236 142 F HA -0.116 4.411 4.527 0.000 0.000 0.302 142 F C 1.737 177.611 175.800 0.124 0.000 1.073 142 F CA 1.760 59.892 58.000 0.220 0.000 1.336 142 F CB -0.644 38.595 39.000 0.398 0.000 1.040 142 F HN 0.143 nan 8.300 nan 0.000 0.507 143 G N 0.239 109.178 108.800 0.232 0.000 2.459 143 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 143 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 143 G C 1.653 176.549 174.900 -0.007 0.000 1.183 143 G CA 1.113 46.321 45.100 0.180 0.000 0.776 143 G HN 0.286 nan 8.290 nan 0.000 0.552 144 K N 0.901 121.323 120.400 0.036 0.000 1.963 144 K HA 0.007 4.327 4.320 0.000 0.000 0.216 144 K C 2.247 178.791 176.600 -0.093 0.000 1.045 144 K CA 1.420 57.708 56.287 0.001 0.000 0.954 144 K CB -0.744 31.789 32.500 0.055 0.000 0.732 144 K HN 0.122 nan 8.250 nan 0.000 0.442 145 D N 0.460 120.827 120.400 -0.054 0.000 2.248 145 D HA -0.239 4.401 4.640 0.000 0.000 0.191 145 D C 1.749 177.893 176.300 -0.260 0.000 1.013 145 D CA 1.267 55.240 54.000 -0.045 0.000 0.883 145 D CB -0.401 40.461 40.800 0.102 0.000 0.915 145 D HN 0.073 nan 8.370 nan 0.000 0.448 146 L N -0.086 120.837 121.223 -0.500 0.000 1.994 146 L HA -0.114 4.226 4.340 0.000 0.000 0.208 146 L C 2.171 178.743 176.870 -0.496 0.000 1.071 146 L CA 1.416 55.790 54.840 -0.777 0.000 0.745 146 L CB -0.326 41.155 42.059 -0.963 0.000 0.892 146 L HN 0.068 nan 8.230 nan 0.000 0.431 147 L N -0.261 120.778 121.223 -0.306 0.000 1.973 147 L HA -0.106 4.234 4.340 0.000 0.000 0.208 147 L C 2.045 178.806 176.870 -0.181 0.000 1.073 147 L CA 1.050 55.783 54.840 -0.179 0.000 0.746 147 L CB -0.928 41.079 42.059 -0.087 0.000 0.891 147 L HN 0.303 nan 8.230 nan 0.000 0.433 148 A N -1.125 121.602 122.820 -0.155 0.000 2.358 148 A HA 0.104 4.424 4.320 0.000 0.000 0.232 148 A C 1.109 178.581 177.584 -0.187 0.000 1.498 148 A CA 1.048 53.008 52.037 -0.129 0.000 1.400 148 A CB -0.674 18.285 19.000 -0.069 0.000 0.852 148 A HN 0.511 nan 8.150 nan 0.000 0.605 149 T N -2.612 111.759 114.554 -0.305 0.000 3.312 149 T HA 0.122 4.472 4.350 0.000 0.000 0.266 149 T C 1.073 175.372 174.700 -0.669 0.000 0.849 149 T CA 0.018 61.830 62.100 -0.480 0.000 0.897 149 T CB -0.023 68.445 68.868 -0.668 0.000 1.251 149 T HN 0.658 nan 8.240 nan 0.000 0.564 150 H N 0.228 119.050 119.070 -0.412 0.000 2.893 150 H HA 0.487 5.043 4.556 0.000 0.000 0.270 150 H C 1.033 176.230 175.328 -0.218 0.000 1.095 150 H CA 0.197 56.043 56.048 -0.336 0.000 1.186 150 H CB 1.122 30.631 29.762 -0.421 0.000 1.562 150 H HN 0.362 nan 8.280 nan 0.000 0.536 151 G N 0.000 108.733 108.800 -0.111 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 151 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925