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 3hd5_1_B DATA FIRST_RESID 31 DATA SEQUENCE QQYVNINPPX PSDTPGKIEV LEFFAYTCPH CAAIEPXVED WAKTAPQDVV DATA SEQUENCE LKQVPIAFNA GXKPLQQLYY TLQALERPDL HPKVFTAIHT ERKRLFDKKA DATA SEQUENCE XGEWAASQGV DRAKFDSVFD SFSVQTQVQR ASQLAEAAHI DGTPAFAVGG DATA SEQUENCE RYXTSPVLAG NDYAGALKVV DQLIVQSRE 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.050 176.000 0.083 0.000 1.003 31 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 31 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 32 Q N 1.756 121.620 119.800 0.106 0.000 2.664 32 Q HA 0.286 4.626 4.340 0.000 0.000 0.223 32 Q C -1.016 175.090 176.000 0.178 0.000 1.298 32 Q CA 0.436 56.279 55.803 0.065 0.000 0.965 32 Q CB -0.638 28.112 28.738 0.019 0.000 1.510 32 Q HN 0.355 nan 8.270 nan 0.000 0.567 33 Y N -2.318 117.992 120.300 0.017 0.000 2.677 33 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 33 Y C -1.064 174.878 175.900 0.070 0.000 1.196 33 Y CA -1.733 56.394 58.100 0.045 0.000 1.059 33 Y CB 0.641 39.111 38.460 0.015 0.000 1.315 33 Y HN -0.024 nan 8.280 nan 0.000 0.455 34 V N -0.078 119.959 119.914 0.205 0.000 2.769 34 V HA 0.651 4.771 4.120 0.000 0.000 0.312 34 V C -0.822 175.460 176.094 0.312 0.000 1.061 34 V CA -1.134 61.232 62.300 0.110 0.000 0.931 34 V CB 1.551 33.426 31.823 0.087 0.000 1.010 34 V HN 0.884 nan 8.190 nan 0.000 0.433 35 N N 2.462 121.302 118.700 0.234 0.000 2.503 35 N HA 0.548 5.288 4.740 0.000 0.000 0.267 35 N C -0.602 175.016 175.510 0.181 0.000 1.214 35 N CA -0.350 52.876 53.050 0.293 0.000 0.959 35 N CB 1.096 39.714 38.487 0.219 0.000 1.142 35 N HN 0.739 nan 8.380 nan 0.000 0.455 36 I N 1.584 122.242 120.570 0.146 0.000 2.306 36 I HA 0.188 4.358 4.170 0.000 0.000 0.288 36 I C -0.380 175.801 176.117 0.107 0.000 1.036 36 I CA -0.437 60.946 61.300 0.138 0.000 1.221 36 I CB 0.631 38.692 38.000 0.103 0.000 1.385 36 I HN 0.494 nan 8.210 nan 0.000 0.472 37 N N 8.621 127.392 118.700 0.120 0.000 2.417 37 N HA 0.477 5.217 4.740 0.000 0.000 0.274 37 N C -2.442 173.161 175.510 0.154 0.000 0.987 37 N CA -1.311 51.790 53.050 0.085 0.000 0.912 37 N CB 1.618 40.123 38.487 0.030 0.000 1.177 37 N HN 0.298 nan 8.380 nan 0.000 0.490 38 P HA 0.428 nan 4.420 nan 0.000 0.281 38 P C -2.692 174.636 177.300 0.047 0.000 1.264 38 P CA -1.123 62.016 63.100 0.064 0.000 0.824 38 P CB 0.636 32.363 31.700 0.046 0.000 1.092 42 S N 0.640 116.342 115.700 0.003 0.000 2.525 42 S HA 0.454 4.924 4.470 0.000 0.000 0.278 42 S C 0.154 174.760 174.600 0.009 0.000 1.234 42 S CA -0.136 58.069 58.200 0.008 0.000 1.058 42 S CB 0.341 63.546 63.200 0.009 0.000 0.983 42 S HN 0.461 nan 8.310 nan 0.000 0.495 43 D N 1.744 122.151 120.400 0.012 0.000 2.670 43 D HA 0.136 4.776 4.640 0.000 0.000 0.255 43 D C 0.174 176.483 176.300 0.015 0.000 1.286 43 D CA -0.318 53.688 54.000 0.011 0.000 0.830 43 D CB -0.232 40.574 40.800 0.010 0.000 1.065 43 D HN 0.444 nan 8.370 nan 0.000 0.486 44 T N -2.755 111.809 114.554 0.017 0.000 3.954 44 T HA 0.364 4.714 4.350 0.000 0.000 0.226 44 T C -2.979 171.733 174.700 0.019 0.000 1.049 44 T CA -1.442 60.670 62.100 0.020 0.000 1.481 44 T CB 0.510 69.394 68.868 0.027 0.000 0.853 44 T HN -0.242 nan 8.240 nan 0.000 0.632 45 P HA 0.311 nan 4.420 nan 0.000 0.261 45 P C 1.297 178.606 177.300 0.015 0.000 1.173 45 P CA 1.548 64.656 63.100 0.014 0.000 0.760 45 P CB 0.042 31.748 31.700 0.011 0.000 0.783 46 G N 1.121 109.931 108.800 0.016 0.000 2.179 46 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 46 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 46 G C 0.016 174.928 174.900 0.019 0.000 0.977 46 G CA -0.107 45.002 45.100 0.015 0.000 0.641 46 G HN 0.534 nan 8.290 nan 0.000 0.533 47 K N -0.351 120.063 120.400 0.023 0.000 2.422 47 K HA 0.636 4.956 4.320 0.000 0.000 0.251 47 K C -0.595 176.029 176.600 0.040 0.000 0.933 47 K CA -0.954 55.351 56.287 0.030 0.000 0.798 47 K CB 2.099 34.618 32.500 0.030 0.000 1.238 47 K HN 0.092 nan 8.250 nan 0.000 0.428 48 I N 1.761 122.363 120.570 0.052 0.000 2.312 48 I HA 0.112 4.282 4.170 0.000 0.000 0.291 48 I C 0.698 176.866 176.117 0.085 0.000 1.031 48 I CA -0.076 61.264 61.300 0.067 0.000 1.293 48 I CB 0.811 38.861 38.000 0.082 0.000 1.403 48 I HN 0.434 nan 8.210 nan 0.000 0.484 49 E N 5.811 126.056 120.200 0.075 0.000 2.283 49 E HA 0.489 4.839 4.350 0.000 0.000 0.278 49 E C -1.381 175.283 176.600 0.106 0.000 1.027 49 E CA -0.545 55.906 56.400 0.084 0.000 0.843 49 E CB 1.161 30.895 29.700 0.056 0.000 1.062 49 E HN 0.368 nan 8.360 nan 0.000 0.401 50 V N 6.333 126.326 119.914 0.133 0.000 2.444 50 V HA 0.323 4.443 4.120 0.000 0.000 0.294 50 V C -0.338 175.808 176.094 0.087 0.000 1.022 50 V CA -0.689 61.698 62.300 0.144 0.000 0.850 50 V CB 1.276 33.221 31.823 0.203 0.000 0.992 50 V HN 0.634 nan 8.190 nan 0.000 0.426 51 L N 4.272 125.515 121.223 0.034 0.000 2.322 51 L HA 0.630 4.971 4.340 0.000 0.000 0.281 51 L C 0.039 176.760 176.870 -0.248 0.000 1.014 51 L CA -0.355 54.388 54.840 -0.161 0.000 0.815 51 L CB 1.908 43.791 42.059 -0.293 0.000 1.247 51 L HN 0.632 nan 8.230 nan 0.000 0.421 52 E N 3.199 123.172 120.200 -0.378 0.000 2.114 52 E HA 0.338 4.688 4.350 0.000 0.000 0.266 52 E C -1.467 174.856 176.600 -0.462 0.000 0.896 52 E CA -0.705 55.370 56.400 -0.543 0.000 0.750 52 E CB 0.938 30.358 29.700 -0.465 0.000 1.121 52 E HN 0.316 nan 8.360 nan 0.000 0.413 53 F N 5.639 125.449 119.950 -0.232 0.000 2.420 53 F HA 0.307 4.834 4.527 0.000 0.000 0.352 53 F C 0.132 175.888 175.800 -0.073 0.000 1.108 53 F CA -0.310 57.604 58.000 -0.144 0.000 1.162 53 F CB 0.379 39.293 39.000 -0.144 0.000 1.118 53 F HN 0.365 nan 8.300 nan 0.000 0.510 54 F N 1.154 121.027 119.950 -0.128 0.000 2.692 54 F HA 0.953 5.480 4.527 0.000 0.000 0.320 54 F C -1.467 174.272 175.800 -0.102 0.000 1.123 54 F CA -1.970 55.978 58.000 -0.086 0.000 0.961 54 F CB 1.330 40.288 39.000 -0.070 0.000 1.383 54 F HN 0.464 nan 8.300 nan 0.000 0.483 55 A N 0.607 123.401 122.820 -0.043 0.000 2.437 55 A HA 0.559 4.879 4.320 0.000 0.000 0.293 55 A C -1.073 176.661 177.584 0.249 0.000 1.038 55 A CA -0.636 51.313 52.037 -0.147 0.000 0.708 55 A CB 0.196 19.190 19.000 -0.011 0.000 1.251 55 A HN 0.835 nan 8.150 nan 0.000 0.409 56 Y N 1.483 121.885 120.300 0.170 0.000 2.256 56 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 56 Y C 2.857 178.941 175.900 0.308 0.000 1.155 56 Y CA 2.590 60.724 58.100 0.056 0.000 1.203 56 Y CB -0.449 37.937 38.460 -0.122 0.000 0.980 56 Y HN 0.759 nan 8.280 nan 0.000 0.530 57 T N -4.138 110.671 114.554 0.424 0.000 3.085 57 T HA -0.090 4.260 4.350 0.000 0.000 0.263 57 T C 0.972 175.969 174.700 0.495 0.000 1.127 57 T CA 0.263 62.605 62.100 0.404 0.000 1.103 57 T CB -1.094 67.901 68.868 0.211 0.000 0.921 57 T HN 0.303 nan 8.240 nan 0.000 0.510 58 C N 5.313 124.868 119.300 0.425 0.000 2.540 58 C HA 0.339 4.799 4.460 0.000 0.000 0.377 58 C C -0.360 174.674 174.990 0.073 0.000 1.274 58 C CA -2.219 56.980 59.018 0.301 0.000 1.718 58 C CB 0.531 28.450 27.740 0.298 0.000 2.391 58 C HN 0.334 nan 8.230 nan 0.000 0.565 59 P HA -0.163 nan 4.420 nan 0.000 0.218 59 P C 0.729 177.786 177.300 -0.404 0.000 1.148 59 P CA 1.855 64.639 63.100 -0.527 0.000 0.822 59 P CB -0.007 31.500 31.700 -0.321 0.000 0.784 60 H N -1.101 117.931 119.070 -0.062 0.000 2.395 60 H HA -0.004 4.552 4.556 0.000 0.000 0.299 60 H C 2.337 177.624 175.328 -0.069 0.000 1.070 60 H CA 1.365 57.388 56.048 -0.041 0.000 1.356 60 H CB -1.122 28.648 29.762 0.014 0.000 1.401 60 H HN 0.157 nan 8.280 nan 0.000 0.524 61 C N 0.620 119.966 119.300 0.078 0.000 2.440 61 C HA 0.003 4.463 4.460 0.000 0.000 0.278 61 C C 3.033 177.786 174.990 -0.395 0.000 1.295 61 C CA 0.821 59.828 59.018 -0.018 0.000 1.738 61 C CB -0.968 26.925 27.740 0.256 0.000 1.987 61 C HN 0.708 nan 8.230 nan 0.000 0.492 62 A N 0.692 123.313 122.820 -0.331 0.000 1.898 62 A HA 0.089 4.409 4.320 0.000 0.000 0.216 62 A C 2.377 179.741 177.584 -0.367 0.000 1.181 62 A CA 1.952 53.705 52.037 -0.475 0.000 0.620 62 A CB -0.880 17.939 19.000 -0.301 0.000 0.819 62 A HN 0.546 nan 8.150 nan 0.000 0.442 63 A N -0.505 122.173 122.820 -0.237 0.000 1.902 63 A HA -0.083 4.237 4.320 0.000 0.000 0.217 63 A C 2.142 179.653 177.584 -0.121 0.000 1.181 63 A CA 1.613 53.567 52.037 -0.139 0.000 0.623 63 A CB -0.457 18.494 19.000 -0.082 0.000 0.818 63 A HN 0.586 nan 8.150 nan 0.000 0.443 64 I N -1.169 119.324 120.570 -0.129 0.000 3.226 64 I HA -0.056 4.114 4.170 0.000 0.000 0.277 64 I C 2.122 178.158 176.117 -0.134 0.000 1.243 64 I CA 0.995 62.246 61.300 -0.081 0.000 1.459 64 I CB -0.000 38.007 38.000 0.012 0.000 1.093 64 I HN 0.408 nan 8.210 nan 0.000 0.453 65 E N 1.862 121.873 120.200 -0.316 0.000 2.065 65 E HA -0.137 4.213 4.350 0.000 0.000 0.201 65 E C -1.393 175.121 176.600 -0.144 0.000 1.016 65 E CA 1.253 57.438 56.400 -0.358 0.000 0.818 65 E CB -1.401 27.829 29.700 -0.784 0.000 0.749 65 E HN 0.316 nan 8.360 nan 0.000 0.453 69 E N 0.928 121.220 120.200 0.153 0.000 2.077 69 E HA -0.232 4.118 4.350 0.000 0.000 0.193 69 E C 1.486 178.168 176.600 0.137 0.000 0.989 69 E CA 1.731 58.219 56.400 0.147 0.000 0.800 69 E CB -0.036 29.729 29.700 0.108 0.000 0.746 69 E HN 0.590 nan 8.360 nan 0.000 0.452 70 D N 0.025 120.499 120.400 0.123 0.000 2.123 70 D HA -0.177 4.463 4.640 0.000 0.000 0.196 70 D C 1.440 177.804 176.300 0.107 0.000 0.992 70 D CA 0.764 54.819 54.000 0.093 0.000 0.833 70 D CB -0.421 40.429 40.800 0.082 0.000 0.954 70 D HN 0.280 nan 8.370 nan 0.000 0.455 71 W N 1.900 123.201 121.300 0.000 0.000 2.338 71 W HA -0.173 4.487 4.660 0.000 0.000 0.304 71 W C 2.329 178.851 176.519 0.005 0.000 1.212 71 W CA 2.402 59.743 57.345 -0.006 0.000 1.264 71 W CB -0.302 29.148 29.460 -0.016 0.000 1.142 71 W HN -0.038 nan 8.180 nan 0.000 0.512 72 A N 0.449 123.346 122.820 0.129 0.000 1.972 72 A HA -0.212 4.108 4.320 0.000 0.000 0.219 72 A C 1.917 179.392 177.584 -0.182 0.000 1.169 72 A CA 1.942 53.942 52.037 -0.061 0.000 0.635 72 A CB -0.689 18.412 19.000 0.168 0.000 0.810 72 A HN 0.411 nan 8.150 nan 0.000 0.446 73 K N -0.661 119.677 120.400 -0.103 0.000 2.211 73 K HA -0.087 4.233 4.320 0.000 0.000 0.203 73 K C 1.532 178.037 176.600 -0.157 0.000 1.050 73 K CA 1.630 57.860 56.287 -0.095 0.000 0.945 73 K CB -0.157 32.318 32.500 -0.042 0.000 0.732 73 K HN 0.704 nan 8.250 nan 0.000 0.451 74 T N -2.385 112.021 114.554 -0.246 0.000 3.085 74 T HA 0.389 4.739 4.350 0.000 0.000 0.264 74 T C 0.512 174.982 174.700 -0.384 0.000 1.019 74 T CA -0.461 61.486 62.100 -0.255 0.000 0.910 74 T CB 0.352 69.104 68.868 -0.193 0.000 1.059 74 T HN 0.073 nan 8.240 nan 0.000 0.542 75 A N 2.675 125.140 122.820 -0.592 0.000 2.448 75 A HA 0.519 4.839 4.320 0.000 0.000 0.239 75 A C -2.104 175.280 177.584 -0.334 0.000 1.080 75 A CA -1.036 50.582 52.037 -0.699 0.000 0.779 75 A CB -0.581 17.831 19.000 -0.981 0.000 1.026 75 A HN 0.311 nan 8.150 nan 0.000 0.499 76 P HA 0.077 nan 4.420 nan 0.000 0.265 76 P C 0.328 177.573 177.300 -0.091 0.000 1.193 76 P CA 0.098 63.131 63.100 -0.113 0.000 0.765 76 P CB 0.409 32.077 31.700 -0.054 0.000 0.823 77 Q N 1.539 121.300 119.800 -0.066 0.000 2.368 77 Q HA -0.170 4.170 4.340 0.000 0.000 0.210 77 Q C 0.742 176.726 176.000 -0.026 0.000 0.982 77 Q CA 1.259 57.034 55.803 -0.047 0.000 0.884 77 Q CB -0.117 28.599 28.738 -0.037 0.000 0.933 77 Q HN 0.599 nan 8.270 nan 0.000 0.460 78 D N -0.999 119.392 120.400 -0.016 0.000 2.427 78 D HA 0.062 4.702 4.640 0.000 0.000 0.224 78 D C -0.097 176.213 176.300 0.017 0.000 1.157 78 D CA -0.054 53.947 54.000 0.002 0.000 0.828 78 D CB 0.183 40.987 40.800 0.007 0.000 0.974 78 D HN -0.137 nan 8.370 nan 0.000 0.498 79 V N 0.319 120.239 119.914 0.009 0.000 2.715 79 V HA 0.511 4.631 4.120 0.000 0.000 0.310 79 V C -0.553 175.568 176.094 0.044 0.000 1.054 79 V CA -1.043 61.283 62.300 0.044 0.000 0.928 79 V CB 2.446 34.301 31.823 0.052 0.000 1.007 79 V HN 0.063 nan 8.190 nan 0.000 0.437 80 V N 5.816 125.784 119.914 0.090 0.000 2.686 80 V HA 0.652 4.772 4.120 0.000 0.000 0.306 80 V C -1.237 174.946 176.094 0.149 0.000 1.065 80 V CA -0.618 61.736 62.300 0.090 0.000 0.894 80 V CB 1.898 33.758 31.823 0.062 0.000 1.004 80 V HN 0.772 nan 8.190 nan 0.000 0.424 81 L N 6.278 127.604 121.223 0.173 0.000 2.309 81 L HA 0.690 5.030 4.340 0.000 0.000 0.282 81 L C -0.531 176.409 176.870 0.116 0.000 1.036 81 L CA 0.194 55.162 54.840 0.213 0.000 0.806 81 L CB 1.312 43.581 42.059 0.350 0.000 1.220 81 L HN 0.764 nan 8.230 nan 0.000 0.429 82 K N 4.231 124.668 120.400 0.061 0.000 2.471 82 K HA 0.416 4.736 4.320 0.000 0.000 0.252 82 K C -1.383 175.169 176.600 -0.081 0.000 0.938 82 K CA -0.537 55.756 56.287 0.009 0.000 0.796 82 K CB 1.396 33.894 32.500 -0.004 0.000 1.161 82 K HN 0.764 nan 8.250 nan 0.000 0.425 83 Q N 2.480 122.224 119.800 -0.094 0.000 2.278 83 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 83 Q C -0.902 174.927 176.000 -0.284 0.000 0.928 83 Q CA -0.895 54.785 55.803 -0.205 0.000 0.932 83 Q CB 2.298 30.860 28.738 -0.294 0.000 1.221 83 Q HN 0.277 nan 8.270 nan 0.000 0.434 84 V N 4.841 124.586 119.914 -0.282 0.000 2.407 84 V HA 0.352 4.472 4.120 0.000 0.000 0.291 84 V C -2.181 173.597 176.094 -0.526 0.000 1.018 84 V CA -2.010 60.056 62.300 -0.390 0.000 0.842 84 V CB 1.490 32.997 31.823 -0.527 0.000 0.996 84 V HN 0.691 nan 8.190 nan 0.000 0.426 85 P HA 0.332 nan 4.420 nan 0.000 0.276 85 P C -0.543 176.411 177.300 -0.577 0.000 1.235 85 P CA 0.076 62.442 63.100 -1.223 0.000 0.772 85 P CB 1.937 33.092 31.700 -0.908 0.000 0.871 86 I N 2.136 122.361 120.570 -0.574 0.000 2.797 86 I HA 0.688 4.858 4.170 0.000 0.000 0.307 86 I C -1.041 174.788 176.117 -0.480 0.000 1.033 86 I CA -1.210 59.833 61.300 -0.430 0.000 1.071 86 I CB 2.065 39.789 38.000 -0.459 0.000 1.255 86 I HN 0.384 nan 8.210 nan 0.000 0.445 87 A N 4.846 127.378 122.820 -0.479 0.000 2.385 87 A HA 0.506 4.826 4.320 0.000 0.000 0.290 87 A C -0.927 176.430 177.584 -0.379 0.000 1.094 87 A CA -0.405 51.417 52.037 -0.359 0.000 0.729 87 A CB 0.511 19.409 19.000 -0.170 0.000 1.194 87 A HN 0.672 nan 8.150 nan 0.000 0.442 88 F N 1.102 121.031 119.950 -0.034 0.000 2.569 88 F HA 0.119 4.646 4.527 0.000 0.000 0.295 88 F C 1.124 176.910 175.800 -0.023 0.000 1.115 88 F CA 0.719 58.700 58.000 -0.031 0.000 1.450 88 F CB -0.002 38.981 39.000 -0.029 0.000 1.107 88 F HN 0.752 nan 8.300 nan 0.000 0.563 89 N N -1.742 117.028 118.700 0.116 0.000 2.697 89 N HA 0.545 5.285 4.740 0.000 0.000 0.272 89 N C 0.451 175.980 175.510 0.031 0.000 1.381 89 N CA -0.259 52.833 53.050 0.070 0.000 0.797 89 N CB 0.745 39.274 38.487 0.070 0.000 1.523 89 N HN -0.173 nan 8.380 nan 0.000 0.518 90 A N 0.004 122.839 122.820 0.026 0.000 1.933 90 A HA 0.172 4.492 4.320 0.000 0.000 0.218 90 A C 1.348 178.948 177.584 0.027 0.000 1.175 90 A CA 1.398 53.447 52.037 0.020 0.000 0.628 90 A CB -1.669 17.344 19.000 0.022 0.000 0.814 90 A HN 0.825 nan 8.150 nan 0.000 0.444 94 P HA -0.145 nan 4.420 nan 0.000 0.216 94 P C 1.218 178.680 177.300 0.271 0.000 1.150 94 P CA 0.917 64.171 63.100 0.256 0.000 0.837 94 P CB 0.147 32.035 31.700 0.313 0.000 0.786 95 L N -0.750 120.603 121.223 0.216 0.000 2.201 95 L HA -0.140 4.200 4.340 0.000 0.000 0.212 95 L C 2.268 179.274 176.870 0.227 0.000 1.105 95 L CA 1.840 56.844 54.840 0.273 0.000 0.775 95 L CB -1.640 40.564 42.059 0.241 0.000 0.913 95 L HN 0.173 nan 8.230 nan 0.000 0.440 96 Q N -0.689 119.160 119.800 0.082 0.000 2.049 96 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 96 Q C 2.234 178.329 176.000 0.159 0.000 0.971 96 Q CA 1.130 56.964 55.803 0.051 0.000 0.833 96 Q CB -0.034 28.711 28.738 0.011 0.000 0.896 96 Q HN 0.560 nan 8.270 nan 0.000 0.434 97 Q N 0.395 120.213 119.800 0.030 0.000 2.061 97 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 97 Q C 2.209 178.191 176.000 -0.030 0.000 0.984 97 Q CA 1.263 56.945 55.803 -0.202 0.000 0.846 97 Q CB -0.283 27.949 28.738 -0.843 0.000 0.902 97 Q HN 0.247 nan 8.270 nan 0.000 0.421 98 L N 0.100 121.478 121.223 0.259 0.000 2.013 98 L HA -0.256 4.084 4.340 0.000 0.000 0.212 98 L C 2.233 179.314 176.870 0.350 0.000 1.073 98 L CA 1.931 57.026 54.840 0.426 0.000 0.753 98 L CB -0.862 41.452 42.059 0.426 0.000 0.890 98 L HN 0.242 nan 8.230 nan 0.000 0.432 99 Y N -0.868 119.612 120.300 0.300 0.000 2.081 99 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 99 Y C 2.266 178.134 175.900 -0.053 0.000 1.163 99 Y CA 2.269 60.477 58.100 0.182 0.000 1.135 99 Y CB -0.699 37.731 38.460 -0.049 0.000 0.970 99 Y HN 0.309 nan 8.280 nan 0.000 0.498 100 Y N -0.384 119.922 120.300 0.011 0.000 2.439 100 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 100 Y C 2.602 178.412 175.900 -0.148 0.000 1.130 100 Y CA 1.575 59.591 58.100 -0.141 0.000 1.254 100 Y CB -0.861 37.578 38.460 -0.034 0.000 1.000 100 Y HN 0.099 nan 8.280 nan 0.000 0.554 101 T N 0.234 114.802 114.554 0.023 0.000 2.777 101 T HA -0.120 4.230 4.350 0.000 0.000 0.266 101 T C 2.044 176.744 174.700 -0.000 0.000 1.040 101 T CA 1.146 63.230 62.100 -0.027 0.000 1.141 101 T CB -0.430 68.395 68.868 -0.072 0.000 0.868 101 T HN 0.234 nan 8.240 nan 0.000 0.444 102 L N 0.851 122.094 121.223 0.032 0.000 2.093 102 L HA -0.098 4.242 4.340 0.000 0.000 0.208 102 L C 2.978 179.823 176.870 -0.041 0.000 1.085 102 L CA 0.979 55.854 54.840 0.059 0.000 0.755 102 L CB -0.544 41.590 42.059 0.125 0.000 0.904 102 L HN 0.203 nan 8.230 nan 0.000 0.435 103 Q N -0.046 119.646 119.800 -0.179 0.000 2.119 103 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 103 Q C 2.427 178.393 176.000 -0.057 0.000 0.972 103 Q CA 1.626 57.327 55.803 -0.169 0.000 0.847 103 Q CB -0.318 28.243 28.738 -0.296 0.000 0.903 103 Q HN 0.517 nan 8.270 nan 0.000 0.433 104 A N 0.728 123.529 122.820 -0.030 0.000 1.969 104 A HA -0.066 4.254 4.320 0.000 0.000 0.218 104 A C 2.067 179.653 177.584 0.004 0.000 1.169 104 A CA 0.761 52.796 52.037 -0.005 0.000 0.635 104 A CB -0.497 18.501 19.000 -0.003 0.000 0.810 104 A HN 0.298 nan 8.150 nan 0.000 0.445 105 L N -0.860 120.370 121.223 0.013 0.000 2.610 105 L HA 0.019 4.359 4.340 0.000 0.000 0.232 105 L C 0.143 177.030 176.870 0.028 0.000 1.149 105 L CA 0.364 55.224 54.840 0.033 0.000 0.872 105 L CB -0.468 41.633 42.059 0.069 0.000 0.992 105 L HN 0.454 nan 8.230 nan 0.000 0.447 106 E N 0.469 120.677 120.200 0.014 0.000 2.416 106 E HA -0.198 4.152 4.350 0.000 0.000 0.249 106 E C -0.146 176.467 176.600 0.023 0.000 1.124 106 E CA 0.028 56.436 56.400 0.013 0.000 0.732 106 E CB -0.699 29.009 29.700 0.014 0.000 1.286 106 E HN 0.290 nan 8.360 nan 0.000 0.394 107 R N -0.188 120.332 120.500 0.033 0.000 3.026 107 R HA 0.152 4.492 4.340 0.000 0.000 0.317 107 R C -1.759 174.584 176.300 0.072 0.000 1.278 107 R CA -1.521 54.609 56.100 0.050 0.000 1.407 107 R CB 0.397 30.733 30.300 0.061 0.000 1.368 107 R HN 0.176 nan 8.270 nan 0.000 0.612 108 P HA -0.178 nan 4.420 nan 0.000 0.221 108 P C 0.576 177.971 177.300 0.159 0.000 1.145 108 P CA 1.129 64.282 63.100 0.089 0.000 0.795 108 P CB 0.257 31.991 31.700 0.057 0.000 0.775 109 D N 0.422 120.894 120.400 0.119 0.000 2.218 109 D HA -0.140 4.500 4.640 0.000 0.000 0.204 109 D C 1.892 178.289 176.300 0.162 0.000 0.976 109 D CA 0.799 54.872 54.000 0.121 0.000 0.853 109 D CB -0.796 40.047 40.800 0.072 0.000 0.939 109 D HN 0.271 nan 8.370 nan 0.000 0.481 110 L N -0.087 121.245 121.223 0.182 0.000 2.492 110 L HA -0.020 4.320 4.340 0.000 0.000 0.223 110 L C 2.429 179.514 176.870 0.359 0.000 1.132 110 L CA 0.164 55.161 54.840 0.261 0.000 0.850 110 L CB -0.482 41.711 42.059 0.224 0.000 0.966 110 L HN 0.088 nan 8.230 nan 0.000 0.454 111 H N 1.702 120.910 119.070 0.230 0.000 2.270 111 H HA -0.096 4.460 4.556 0.000 0.000 0.299 111 H C -0.617 174.924 175.328 0.354 0.000 1.077 111 H CA 1.854 58.075 56.048 0.290 0.000 1.294 111 H CB -1.048 28.877 29.762 0.272 0.000 1.371 111 H HN 0.066 nan 8.280 nan 0.000 0.491 112 P HA -0.124 nan 4.420 nan 0.000 0.218 112 P C 0.908 178.358 177.300 0.250 0.000 1.149 112 P CA 1.629 64.847 63.100 0.197 0.000 0.817 112 P CB 0.062 31.856 31.700 0.157 0.000 0.785 113 K N -0.189 120.352 120.400 0.234 0.000 2.209 113 K HA -0.031 4.289 4.320 0.000 0.000 0.204 113 K C 2.073 178.766 176.600 0.155 0.000 1.048 113 K CA 0.867 57.321 56.287 0.278 0.000 0.940 113 K CB -0.538 32.203 32.500 0.402 0.000 0.729 113 K HN 0.054 nan 8.250 nan 0.000 0.451 114 V N 1.006 120.869 119.914 -0.085 0.000 2.343 114 V HA -0.238 3.882 4.120 0.000 0.000 0.247 114 V C 1.954 177.833 176.094 -0.359 0.000 1.051 114 V CA 1.710 63.642 62.300 -0.613 0.000 1.036 114 V CB -0.592 30.564 31.823 -1.112 0.000 0.654 114 V HN 0.117 nan 8.190 nan 0.000 0.451 115 F N 1.563 121.512 119.950 -0.001 0.000 2.046 115 F HA -0.239 4.288 4.527 0.000 0.000 0.297 115 F C 2.915 178.806 175.800 0.152 0.000 1.123 115 F CA 2.194 60.300 58.000 0.177 0.000 1.199 115 F CB -1.514 37.564 39.000 0.131 0.000 0.972 115 F HN 0.297 nan 8.300 nan 0.000 0.474 116 T N -1.770 112.957 114.554 0.288 0.000 2.788 116 T HA -0.145 4.205 4.350 0.000 0.000 0.268 116 T C 2.107 176.866 174.700 0.099 0.000 1.044 116 T CA 1.034 63.245 62.100 0.186 0.000 1.139 116 T CB -0.967 67.993 68.868 0.154 0.000 0.867 116 T HN 0.223 nan 8.240 nan 0.000 0.454 117 A N 1.497 124.328 122.820 0.018 0.000 1.902 117 A HA 0.112 4.432 4.320 0.000 0.000 0.217 117 A C 2.413 179.887 177.584 -0.182 0.000 1.181 117 A CA 1.406 53.391 52.037 -0.088 0.000 0.623 117 A CB -0.761 18.053 19.000 -0.308 0.000 0.818 117 A HN 0.594 nan 8.150 nan 0.000 0.443 118 I N -1.544 118.882 120.570 -0.239 0.000 2.162 118 I HA -0.165 4.005 4.170 0.000 0.000 0.238 118 I C 2.475 178.431 176.117 -0.268 0.000 1.076 118 I CA 1.209 62.319 61.300 -0.316 0.000 1.353 118 I CB -0.525 37.242 38.000 -0.389 0.000 1.063 118 I HN 0.407 nan 8.210 nan 0.000 0.408 119 H N -0.375 118.732 119.070 0.061 0.000 2.415 119 H HA 0.011 4.567 4.556 0.000 0.000 0.297 119 H C 2.216 177.574 175.328 0.051 0.000 1.048 119 H CA 1.664 57.757 56.048 0.075 0.000 1.365 119 H CB -0.065 29.758 29.762 0.102 0.000 1.421 119 H HN 0.298 nan 8.280 nan 0.000 0.533 120 T N 0.555 115.196 114.554 0.146 0.000 2.866 120 T HA -0.023 4.327 4.350 0.000 0.000 0.250 120 T C 1.750 176.483 174.700 0.055 0.000 1.033 120 T CA 0.593 62.750 62.100 0.095 0.000 1.145 120 T CB 0.125 69.047 68.868 0.092 0.000 0.866 120 T HN 0.383 nan 8.240 nan 0.000 0.434 121 E N 0.758 120.980 120.200 0.036 0.000 2.435 121 E HA 0.060 4.410 4.350 0.000 0.000 0.195 121 E C 0.199 176.792 176.600 -0.011 0.000 1.029 121 E CA -0.112 56.298 56.400 0.017 0.000 0.865 121 E CB 0.217 29.932 29.700 0.025 0.000 0.833 121 E HN 0.074 nan 8.360 nan 0.000 0.510 122 R N 0.597 121.080 120.500 -0.029 0.000 3.770 122 R HA -0.160 4.180 4.340 0.000 0.000 0.305 122 R C -0.728 175.520 176.300 -0.086 0.000 1.184 122 R CA 0.709 56.786 56.100 -0.039 0.000 0.823 122 R CB -2.693 27.606 30.300 -0.001 0.000 1.285 122 R HN 0.226 nan 8.270 nan 0.000 0.499 123 K N 1.348 121.653 120.400 -0.158 0.000 2.297 123 K HA 0.191 4.511 4.320 0.000 0.000 0.286 123 K C 0.633 176.969 176.600 -0.441 0.000 1.053 123 K CA -0.351 55.798 56.287 -0.230 0.000 0.940 123 K CB 0.568 32.932 32.500 -0.227 0.000 1.019 123 K HN 0.075 nan 8.250 nan 0.000 0.475 124 R N 3.254 123.487 120.500 -0.445 0.000 4.576 124 R HA 0.059 4.399 4.340 0.000 0.000 0.185 124 R C -0.055 175.496 176.300 -1.248 0.000 1.837 124 R CA 0.016 55.589 56.100 -0.878 0.000 1.520 124 R CB -0.479 29.701 30.300 -0.199 0.000 1.403 124 R HN 0.343 nan 8.270 nan 0.000 0.831 125 L N 2.224 122.671 121.223 -1.295 0.000 2.416 125 L HA 0.089 4.429 4.340 0.000 0.000 0.243 125 L C -0.106 176.331 176.870 -0.722 0.000 1.373 125 L CA 0.113 54.444 54.840 -0.849 0.000 1.227 125 L CB -0.403 41.194 42.059 -0.770 0.000 1.428 125 L HN 0.411 nan 8.230 nan 0.000 0.425 126 F N -0.254 119.644 119.950 -0.086 0.000 2.661 126 F HA 0.193 4.720 4.527 0.000 0.000 0.306 126 F C 0.539 176.342 175.800 0.004 0.000 1.094 126 F CA -1.305 56.675 58.000 -0.033 0.000 1.254 126 F CB -0.013 38.971 39.000 -0.026 0.000 1.040 126 F HN 0.350 nan 8.300 nan 0.000 0.562 127 D N -2.399 118.051 120.400 0.084 0.000 2.602 127 D HA 0.210 4.850 4.640 0.000 0.000 0.236 127 D C 0.689 176.975 176.300 -0.023 0.000 1.209 127 D CA -0.916 53.125 54.000 0.070 0.000 0.831 127 D CB 1.282 42.117 40.800 0.058 0.000 1.478 127 D HN -0.138 nan 8.370 nan 0.000 0.438 128 K N 0.721 121.079 120.400 -0.070 0.000 2.089 128 K HA -0.297 4.023 4.320 0.000 0.000 0.210 128 K C 1.648 178.128 176.600 -0.199 0.000 1.048 128 K CA 1.697 57.792 56.287 -0.320 0.000 0.926 128 K CB 0.006 32.267 32.500 -0.397 0.000 0.714 128 K HN 0.455 nan 8.250 nan 0.000 0.448 129 K N 0.354 120.686 120.400 -0.113 0.000 2.002 129 K HA -0.081 4.239 4.320 0.000 0.000 0.209 129 K C 0.785 177.311 176.600 -0.124 0.000 1.048 129 K CA 1.031 57.259 56.287 -0.098 0.000 0.930 129 K CB -0.287 32.181 32.500 -0.053 0.000 0.714 129 K HN 0.282 nan 8.250 nan 0.000 0.438 133 E N -0.142 119.885 120.200 -0.288 0.000 2.058 133 E HA -0.183 4.167 4.350 0.000 0.000 0.194 133 E C 1.947 178.465 176.600 -0.138 0.000 0.997 133 E CA 1.550 57.848 56.400 -0.171 0.000 0.801 133 E CB -0.137 29.502 29.700 -0.103 0.000 0.746 133 E HN 0.522 nan 8.360 nan 0.000 0.450 134 W N 1.436 122.563 121.300 -0.289 0.000 2.338 134 W HA -0.208 4.452 4.660 0.000 0.000 0.304 134 W C 2.368 178.746 176.519 -0.235 0.000 1.212 134 W CA 2.161 59.363 57.345 -0.238 0.000 1.264 134 W CB -0.269 29.049 29.460 -0.237 0.000 1.142 134 W HN 0.035 nan 8.180 nan 0.000 0.512 135 A N 0.366 123.036 122.820 -0.249 0.000 1.930 135 A HA 0.024 4.344 4.320 0.000 0.000 0.217 135 A C 2.079 179.455 177.584 -0.347 0.000 1.175 135 A CA 2.085 53.898 52.037 -0.373 0.000 0.627 135 A CB -1.463 17.350 19.000 -0.311 0.000 0.815 135 A HN 0.379 nan 8.150 nan 0.000 0.443 136 A N 0.556 123.195 122.820 -0.302 0.000 1.940 136 A HA -0.132 4.188 4.320 0.000 0.000 0.219 136 A C 2.368 179.827 177.584 -0.209 0.000 1.176 136 A CA 2.258 54.170 52.037 -0.208 0.000 0.631 136 A CB -0.925 17.972 19.000 -0.171 0.000 0.814 136 A HN 1.063 nan 8.150 nan 0.000 0.446 137 S N -1.228 114.310 115.700 -0.270 0.000 2.607 137 S HA 0.005 4.475 4.470 0.000 0.000 0.224 137 S C 1.031 175.449 174.600 -0.303 0.000 0.969 137 S CA 0.603 58.649 58.200 -0.256 0.000 0.927 137 S CB -0.019 63.027 63.200 -0.258 0.000 0.772 137 S HN 0.572 nan 8.310 nan 0.000 0.533 138 Q N 0.350 119.932 119.800 -0.363 0.000 2.172 138 Q HA 0.338 4.678 4.340 0.000 0.000 0.217 138 Q C 1.163 177.042 176.000 -0.202 0.000 0.832 138 Q CA 0.434 56.033 55.803 -0.340 0.000 1.010 138 Q CB 0.550 28.972 28.738 -0.527 0.000 1.133 138 Q HN 0.705 nan 8.270 nan 0.000 0.489 139 G N 0.299 109.007 108.800 -0.155 0.000 2.195 139 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 139 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 139 G C 0.296 175.156 174.900 -0.066 0.000 0.984 139 G CA 0.151 45.194 45.100 -0.095 0.000 0.633 139 G HN 0.250 nan 8.290 nan 0.000 0.525 140 V N 1.415 121.284 119.914 -0.075 0.000 2.583 140 V HA 0.399 4.519 4.120 0.000 0.000 0.287 140 V C 0.663 176.756 176.094 -0.002 0.000 1.051 140 V CA 0.070 62.362 62.300 -0.012 0.000 1.010 140 V CB 1.582 33.424 31.823 0.032 0.000 0.988 140 V HN 0.403 nan 8.190 nan 0.000 0.478 141 D N 3.311 123.730 120.400 0.032 0.000 2.363 141 D HA 0.066 4.706 4.640 0.000 0.000 0.263 141 D C 1.264 177.606 176.300 0.071 0.000 1.258 141 D CA -0.185 53.836 54.000 0.034 0.000 0.907 141 D CB 0.659 41.482 40.800 0.039 0.000 1.107 141 D HN 0.435 nan 8.370 nan 0.000 0.495 142 R N 4.038 124.557 120.500 0.032 0.000 2.133 142 R HA -0.201 4.139 4.340 0.000 0.000 0.247 142 R C 1.639 178.008 176.300 0.115 0.000 1.151 142 R CA 2.171 58.296 56.100 0.041 0.000 0.971 142 R CB -0.655 29.632 30.300 -0.021 0.000 0.866 142 R HN 0.512 nan 8.270 nan 0.000 0.447 143 A N -0.268 122.603 122.820 0.085 0.000 1.970 143 A HA -0.046 4.274 4.320 0.000 0.000 0.216 143 A C 2.018 179.669 177.584 0.111 0.000 1.170 143 A CA 1.470 53.560 52.037 0.089 0.000 0.645 143 A CB -0.388 18.645 19.000 0.055 0.000 0.816 143 A HN 0.271 nan 8.150 nan 0.000 0.447 144 K N -0.495 119.971 120.400 0.110 0.000 2.097 144 K HA -0.070 4.250 4.320 0.000 0.000 0.205 144 K C 1.507 178.186 176.600 0.132 0.000 1.050 144 K CA 1.431 57.778 56.287 0.100 0.000 0.938 144 K CB -0.663 31.887 32.500 0.082 0.000 0.718 144 K HN 0.389 nan 8.250 nan 0.000 0.442 145 F N 1.453 121.432 119.950 0.048 0.000 2.075 145 F HA -0.158 4.369 4.527 0.000 0.000 0.297 145 F C 1.517 177.382 175.800 0.108 0.000 1.113 145 F CA 1.908 59.953 58.000 0.075 0.000 1.218 145 F CB -0.361 38.663 39.000 0.041 0.000 0.984 145 F HN 0.075 nan 8.300 nan 0.000 0.472 146 D N 0.017 120.617 120.400 0.332 0.000 2.149 146 D HA -0.171 4.469 4.640 0.000 0.000 0.198 146 D C 2.538 178.910 176.300 0.120 0.000 0.990 146 D CA 1.740 55.867 54.000 0.213 0.000 0.839 146 D CB -0.471 40.442 40.800 0.188 0.000 0.948 146 D HN 0.472 nan 8.370 nan 0.000 0.460 147 S N -0.016 115.737 115.700 0.089 0.000 2.371 147 S HA -0.074 4.396 4.470 0.000 0.000 0.224 147 S C 2.260 176.886 174.600 0.043 0.000 1.029 147 S CA 0.632 58.873 58.200 0.068 0.000 0.978 147 S CB -0.590 62.644 63.200 0.056 0.000 0.833 147 S HN 0.074 nan 8.310 nan 0.000 0.466 148 V N 1.177 121.094 119.914 0.005 0.000 2.427 148 V HA -0.060 4.060 4.120 0.000 0.000 0.248 148 V C 2.126 178.186 176.094 -0.056 0.000 1.051 148 V CA 1.863 64.144 62.300 -0.030 0.000 1.048 148 V CB -1.080 30.711 31.823 -0.054 0.000 0.666 148 V HN 0.537 nan 8.190 nan 0.000 0.456 149 F N 1.229 121.009 119.950 -0.283 0.000 2.202 149 F HA -0.195 4.332 4.527 0.000 0.000 0.301 149 F C 1.826 177.562 175.800 -0.107 0.000 1.082 149 F CA 1.811 59.644 58.000 -0.279 0.000 1.313 149 F CB 0.056 38.799 39.000 -0.428 0.000 1.024 149 F HN 0.250 nan 8.300 nan 0.000 0.495 150 D N -0.376 120.082 120.400 0.097 0.000 2.395 150 D HA 0.073 4.713 4.640 0.000 0.000 0.213 150 D C 0.776 177.090 176.300 0.024 0.000 1.110 150 D CA 0.428 54.465 54.000 0.061 0.000 0.835 150 D CB -0.121 40.761 40.800 0.137 0.000 0.965 150 D HN 0.210 nan 8.370 nan 0.000 0.505 151 S N -0.048 115.654 115.700 0.003 0.000 2.573 151 S HA -0.011 4.459 4.470 0.000 0.000 0.277 151 S C 1.132 175.756 174.600 0.041 0.000 1.346 151 S CA -0.625 57.596 58.200 0.035 0.000 1.034 151 S CB 0.832 64.043 63.200 0.018 0.000 0.879 151 S HN 0.089 nan 8.310 nan 0.000 0.528 152 F N 2.159 122.081 119.950 -0.046 0.000 2.171 152 F HA -0.045 4.482 4.527 0.000 0.000 0.300 152 F C 2.594 178.352 175.800 -0.071 0.000 1.090 152 F CA 1.841 59.810 58.000 -0.052 0.000 1.293 152 F CB -0.841 38.137 39.000 -0.038 0.000 1.013 152 F HN 0.679 nan 8.300 nan 0.000 0.486 153 S N -0.372 115.305 115.700 -0.038 0.000 2.353 153 S HA -0.170 4.300 4.470 0.000 0.000 0.222 153 S C 2.193 176.651 174.600 -0.236 0.000 1.035 153 S CA 1.488 59.606 58.200 -0.136 0.000 1.025 153 S CB -0.636 62.545 63.200 -0.031 0.000 0.902 153 S HN 0.215 nan 8.310 nan 0.000 0.440 154 V N 1.780 121.584 119.914 -0.184 0.000 2.332 154 V HA -0.217 3.903 4.120 0.000 0.000 0.248 154 V C 2.553 178.473 176.094 -0.289 0.000 1.055 154 V CA 2.217 64.392 62.300 -0.209 0.000 1.038 154 V CB -0.728 30.991 31.823 -0.173 0.000 0.651 154 V HN 0.567 nan 8.190 nan 0.000 0.450 155 Q N -0.348 119.274 119.800 -0.297 0.000 2.096 155 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 155 Q C 2.217 177.992 176.000 -0.376 0.000 0.982 155 Q CA 2.445 58.062 55.803 -0.310 0.000 0.850 155 Q CB -0.212 28.352 28.738 -0.289 0.000 0.901 155 Q HN 0.684 nan 8.270 nan 0.000 0.422 156 T N 1.114 115.369 114.554 -0.499 0.000 2.708 156 T HA -0.193 4.157 4.350 0.000 0.000 0.266 156 T C 1.734 176.205 174.700 -0.381 0.000 1.037 156 T CA 1.698 63.525 62.100 -0.457 0.000 1.146 156 T CB -0.242 68.334 68.868 -0.486 0.000 0.865 156 T HN 0.447 nan 8.240 nan 0.000 0.435 157 Q N 0.372 119.888 119.800 -0.474 0.000 2.170 157 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 157 Q C 2.529 178.124 176.000 -0.676 0.000 0.976 157 Q CA 0.959 56.343 55.803 -0.698 0.000 0.858 157 Q CB -0.415 27.614 28.738 -1.180 0.000 0.907 157 Q HN 0.356 nan 8.270 nan 0.000 0.433 158 V N 0.990 120.634 119.914 -0.450 0.000 2.427 158 V HA -0.261 3.859 4.120 0.000 0.000 0.248 158 V C 2.135 178.143 176.094 -0.144 0.000 1.051 158 V CA 1.713 63.906 62.300 -0.179 0.000 1.048 158 V CB -0.464 31.289 31.823 -0.117 0.000 0.666 158 V HN 0.352 nan 8.190 nan 0.000 0.456 159 Q N -0.472 119.217 119.800 -0.184 0.000 2.050 159 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 159 Q C 2.587 178.519 176.000 -0.112 0.000 0.980 159 Q CA 1.566 57.287 55.803 -0.136 0.000 0.840 159 Q CB -0.163 28.484 28.738 -0.150 0.000 0.898 159 Q HN 0.530 nan 8.270 nan 0.000 0.424 160 R N -0.069 120.346 120.500 -0.142 0.000 2.091 160 R HA -0.160 4.180 4.340 0.000 0.000 0.238 160 R C 2.261 178.533 176.300 -0.046 0.000 1.136 160 R CA 1.163 57.204 56.100 -0.098 0.000 0.959 160 R CB -0.415 29.812 30.300 -0.122 0.000 0.856 160 R HN 0.228 nan 8.270 nan 0.000 0.437 161 A N 0.691 123.489 122.820 -0.036 0.000 1.865 161 A HA -0.187 4.133 4.320 0.000 0.000 0.217 161 A C 2.275 179.878 177.584 0.032 0.000 1.191 161 A CA 1.990 54.056 52.037 0.047 0.000 0.623 161 A CB -0.635 18.441 19.000 0.127 0.000 0.826 161 A HN 0.263 nan 8.150 nan 0.000 0.444 162 S N -0.529 115.159 115.700 -0.021 0.000 2.383 162 S HA -0.223 4.247 4.470 0.000 0.000 0.229 162 S C 2.103 176.680 174.600 -0.038 0.000 1.030 162 S CA 1.654 59.827 58.200 -0.045 0.000 1.002 162 S CB -0.321 62.842 63.200 -0.061 0.000 0.829 162 S HN 0.683 nan 8.310 nan 0.000 0.467 163 Q N 0.528 120.309 119.800 -0.032 0.000 2.050 163 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 163 Q C 2.208 178.194 176.000 -0.022 0.000 0.980 163 Q CA 1.111 56.893 55.803 -0.034 0.000 0.840 163 Q CB -0.296 28.421 28.738 -0.036 0.000 0.898 163 Q HN 0.456 nan 8.270 nan 0.000 0.424 164 L N 0.019 121.260 121.223 0.030 0.000 2.042 164 L HA -0.224 4.116 4.340 0.000 0.000 0.210 164 L C 2.482 179.395 176.870 0.072 0.000 1.076 164 L CA 1.011 55.909 54.840 0.098 0.000 0.749 164 L CB -0.629 41.546 42.059 0.194 0.000 0.893 164 L HN 0.264 nan 8.230 nan 0.000 0.432 165 A N -0.266 122.584 122.820 0.049 0.000 1.908 165 A HA -0.273 4.047 4.320 0.000 0.000 0.218 165 A C 2.158 179.584 177.584 -0.262 0.000 1.181 165 A CA 2.024 53.914 52.037 -0.245 0.000 0.627 165 A CB -0.447 18.444 19.000 -0.181 0.000 0.818 165 A HN 0.383 nan 8.150 nan 0.000 0.445 166 E N -0.043 120.060 120.200 -0.161 0.000 2.047 166 E HA -0.025 4.325 4.350 0.000 0.000 0.191 166 E C 2.106 178.511 176.600 -0.324 0.000 0.987 166 E CA 1.459 57.760 56.400 -0.165 0.000 0.799 166 E CB -0.441 29.202 29.700 -0.094 0.000 0.752 166 E HN 0.481 nan 8.360 nan 0.000 0.449 167 A N 0.435 123.090 122.820 -0.276 0.000 1.933 167 A HA -0.045 4.275 4.320 0.000 0.000 0.218 167 A C 2.250 179.514 177.584 -0.533 0.000 1.175 167 A CA 1.854 53.684 52.037 -0.346 0.000 0.628 167 A CB -0.693 18.220 19.000 -0.144 0.000 0.814 167 A HN 0.325 nan 8.150 nan 0.000 0.444 168 A N -1.988 120.608 122.820 -0.373 0.000 2.251 168 A HA 0.214 4.534 4.320 0.000 0.000 0.209 168 A C 0.609 178.052 177.584 -0.235 0.000 1.187 168 A CA 0.459 52.339 52.037 -0.263 0.000 0.823 168 A CB -0.579 18.302 19.000 -0.198 0.000 0.846 168 A HN 0.629 nan 8.150 nan 0.000 0.486 169 H N -0.739 118.258 119.070 -0.121 0.000 2.713 169 H HA -0.139 4.417 4.556 0.000 0.000 0.311 169 H C -0.180 175.076 175.328 -0.120 0.000 1.175 169 H CA 0.716 56.709 56.048 -0.092 0.000 1.143 169 H CB -2.000 27.732 29.762 -0.051 0.000 1.434 169 H HN 0.345 nan 8.280 nan 0.000 0.418 170 I N 1.787 122.251 120.570 -0.176 0.000 2.618 170 I HA -0.066 4.104 4.170 0.000 0.000 0.284 170 I C 1.352 177.498 176.117 0.048 0.000 1.146 170 I CA 0.494 61.690 61.300 -0.174 0.000 1.425 170 I CB 0.585 38.284 38.000 -0.501 0.000 1.383 170 I HN 0.213 nan 8.210 nan 0.000 0.562 171 D N 4.125 124.543 120.400 0.030 0.000 2.469 171 D HA 0.294 4.934 4.640 0.000 0.000 0.213 171 D C 0.815 177.020 176.300 -0.158 0.000 1.135 171 D CA 0.300 54.264 54.000 -0.061 0.000 0.834 171 D CB 1.751 42.505 40.800 -0.077 0.000 1.009 171 D HN 0.728 nan 8.370 nan 0.000 0.507 172 G N 0.114 108.944 108.800 0.049 0.000 2.550 172 G HA2 0.503 4.463 3.960 0.000 0.000 0.293 172 G HA3 0.503 4.463 3.960 0.000 0.000 0.293 172 G C -1.292 173.728 174.900 0.200 0.000 1.402 172 G CA -0.503 44.634 45.100 0.061 0.000 0.784 172 G HN -0.019 nan 8.290 nan 0.000 0.482 173 T N -0.741 113.917 114.554 0.174 0.000 2.916 173 T HA 0.813 5.163 4.350 0.000 0.000 0.305 173 T C -3.109 171.658 174.700 0.111 0.000 1.119 173 T CA -1.486 60.710 62.100 0.159 0.000 1.008 173 T CB 2.716 71.709 68.868 0.208 0.000 1.129 173 T HN 0.540 nan 8.240 nan 0.000 0.480 174 P HA 0.607 nan 4.420 nan 0.000 0.282 174 P C -1.214 176.076 177.300 -0.018 0.000 1.249 174 P CA -0.525 62.584 63.100 0.014 0.000 0.806 174 P CB 1.195 32.867 31.700 -0.046 0.000 0.984 175 A N 2.382 125.152 122.820 -0.084 0.000 2.386 175 A HA 0.727 5.047 4.320 0.000 0.000 0.311 175 A C -1.334 176.180 177.584 -0.116 0.000 1.068 175 A CA -0.558 51.496 52.037 0.029 0.000 0.743 175 A CB 0.804 19.874 19.000 0.117 0.000 1.258 175 A HN 0.375 nan 8.150 nan 0.000 0.429 176 F N 1.265 121.306 119.950 0.151 0.000 2.449 176 F HA 0.630 5.157 4.527 0.000 0.000 0.342 176 F C 0.661 176.553 175.800 0.153 0.000 1.127 176 F CA -0.300 57.764 58.000 0.107 0.000 0.975 176 F CB 2.215 41.202 39.000 -0.020 0.000 1.146 176 F HN 0.695 nan 8.300 nan 0.000 0.444 177 A N 3.398 126.412 122.820 0.323 0.000 2.304 177 A HA 0.837 5.157 4.320 0.000 0.000 0.323 177 A C -1.080 176.626 177.584 0.202 0.000 1.195 177 A CA -0.635 51.566 52.037 0.273 0.000 0.826 177 A CB 0.884 20.078 19.000 0.323 0.000 1.184 177 A HN 0.547 nan 8.150 nan 0.000 0.496 178 V N 1.542 121.566 119.914 0.184 0.000 2.604 178 V HA 0.639 4.759 4.120 0.000 0.000 0.305 178 V C 1.252 177.399 176.094 0.089 0.000 1.043 178 V CA 0.356 62.751 62.300 0.157 0.000 0.888 178 V CB 1.284 33.221 31.823 0.191 0.000 0.995 178 V HN 1.883 nan 8.190 nan 0.000 0.429 179 G N 2.976 111.816 108.800 0.067 0.000 2.244 179 G HA2 -0.089 3.871 3.960 0.000 0.000 0.274 179 G HA3 -0.089 3.871 3.960 0.000 0.000 0.274 179 G C 1.282 176.146 174.900 -0.060 0.000 1.002 179 G CA 1.011 46.114 45.100 0.004 0.000 0.740 179 G HN 2.426 nan 8.290 nan 0.000 0.516 180 G N -1.416 107.370 108.800 -0.024 0.000 2.175 180 G HA2 -0.372 3.588 3.960 0.000 0.000 0.265 180 G HA3 -0.372 3.588 3.960 0.000 0.000 0.265 180 G C 1.013 175.853 174.900 -0.100 0.000 0.979 180 G CA 1.567 46.650 45.100 -0.028 0.000 0.663 180 G HN 0.963 nan 8.290 nan 0.000 0.533 181 R N -1.982 118.363 120.500 -0.258 0.000 2.342 181 R HA 0.342 4.682 4.340 0.000 0.000 0.204 181 R C 0.397 176.417 176.300 -0.467 0.000 0.882 181 R CA 0.436 56.248 56.100 -0.480 0.000 1.041 181 R CB 0.476 30.230 30.300 -0.909 0.000 1.188 181 R HN 0.433 nan 8.270 nan 0.000 0.598 185 S N 0.372 116.182 115.700 0.183 0.000 2.615 185 S HA 0.620 5.090 4.470 0.000 0.000 0.268 185 S C -2.697 171.968 174.600 0.110 0.000 1.146 185 S CA -0.703 57.624 58.200 0.212 0.000 0.818 185 S CB 1.014 64.315 63.200 0.168 0.000 1.111 185 S HN 0.483 nan 8.310 nan 0.000 0.465 186 P HA -0.072 nan 4.420 nan 0.000 0.216 186 P C 1.575 178.883 177.300 0.013 0.000 1.153 186 P CA 1.195 64.321 63.100 0.042 0.000 0.858 186 P CB -0.073 31.661 31.700 0.056 0.000 0.789 187 V N -0.672 119.251 119.914 0.015 0.000 2.358 187 V HA -0.212 3.908 4.120 0.000 0.000 0.246 187 V C 2.445 178.548 176.094 0.015 0.000 1.047 187 V CA 1.575 63.882 62.300 0.012 0.000 1.035 187 V CB -1.204 30.633 31.823 0.025 0.000 0.658 187 V HN 0.085 nan 8.190 nan 0.000 0.452 188 L N 0.153 121.405 121.223 0.049 0.000 2.056 188 L HA -0.128 4.212 4.340 0.000 0.000 0.207 188 L C 2.705 179.551 176.870 -0.040 0.000 1.078 188 L CA 1.566 56.429 54.840 0.039 0.000 0.749 188 L CB -0.814 41.303 42.059 0.098 0.000 0.901 188 L HN 0.377 nan 8.230 nan 0.000 0.433 189 A N 0.131 122.938 122.820 -0.022 0.000 2.070 189 A HA -0.076 4.244 4.320 0.000 0.000 0.220 189 A C 2.087 179.626 177.584 -0.075 0.000 1.159 189 A CA 1.477 53.486 52.037 -0.046 0.000 0.656 189 A CB -0.807 18.166 19.000 -0.046 0.000 0.800 189 A HN 0.452 nan 8.150 nan 0.000 0.453 190 G N -1.055 107.695 108.800 -0.083 0.000 3.233 190 G HA2 0.263 4.223 3.960 0.000 0.000 0.227 190 G HA3 0.263 4.223 3.960 0.000 0.000 0.227 190 G C 0.246 175.046 174.900 -0.167 0.000 1.175 190 G CA -0.267 44.776 45.100 -0.096 0.000 0.781 190 G HN 0.435 nan 8.290 nan 0.000 0.542 191 N N -0.613 117.930 118.700 -0.262 0.000 2.902 191 N HA 0.207 4.947 4.740 0.000 0.000 0.268 191 N C -1.779 173.499 175.510 -0.388 0.000 1.450 191 N CA -0.502 52.272 53.050 -0.460 0.000 0.819 191 N CB 1.990 39.848 38.487 -1.047 0.000 1.540 191 N HN -0.057 nan 8.380 nan 0.000 0.545 192 D N 0.257 120.413 120.400 -0.406 0.000 2.938 192 D HA 0.209 4.849 4.640 0.000 0.000 0.369 192 D C 0.106 176.341 176.300 -0.108 0.000 1.301 192 D CA -0.281 53.602 54.000 -0.196 0.000 0.805 192 D CB -0.221 40.515 40.800 -0.107 0.000 1.161 192 D HN 0.343 nan 8.370 nan 0.000 0.474 193 Y N 0.663 120.945 120.300 -0.029 0.000 2.274 193 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 193 Y C 2.448 178.320 175.900 -0.048 0.000 1.145 193 Y CA 1.084 59.163 58.100 -0.036 0.000 1.203 193 Y CB -0.837 37.601 38.460 -0.037 0.000 0.984 193 Y HN 0.325 nan 8.280 nan 0.000 0.533 194 A N 0.069 122.935 122.820 0.075 0.000 1.933 194 A HA -0.100 4.220 4.320 0.000 0.000 0.218 194 A C 2.670 180.257 177.584 0.005 0.000 1.175 194 A CA 1.714 53.753 52.037 0.003 0.000 0.628 194 A CB -1.366 17.604 19.000 -0.051 0.000 0.814 194 A HN 0.449 nan 8.150 nan 0.000 0.444 195 G N -0.505 108.300 108.800 0.009 0.000 2.418 195 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 195 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 195 G C 1.749 176.660 174.900 0.018 0.000 1.158 195 G CA 1.354 46.457 45.100 0.005 0.000 0.771 195 G HN 0.786 nan 8.290 nan 0.000 0.545 196 A N 0.556 123.403 122.820 0.045 0.000 1.940 196 A HA 0.062 4.382 4.320 0.000 0.000 0.219 196 A C 2.413 180.011 177.584 0.024 0.000 1.176 196 A CA 1.300 53.366 52.037 0.049 0.000 0.631 196 A CB -0.375 18.684 19.000 0.099 0.000 0.814 196 A HN 0.366 nan 8.150 nan 0.000 0.446 197 L N -1.047 120.188 121.223 0.019 0.000 2.156 197 L HA -0.114 4.226 4.340 0.000 0.000 0.208 197 L C 2.573 179.438 176.870 -0.008 0.000 1.095 197 L CA 1.505 56.343 54.840 -0.003 0.000 0.770 197 L CB -0.377 41.674 42.059 -0.014 0.000 0.914 197 L HN 0.453 nan 8.230 nan 0.000 0.439 198 K N 0.337 120.734 120.400 -0.006 0.000 2.057 198 K HA -0.154 4.166 4.320 0.000 0.000 0.207 198 K C 2.042 178.639 176.600 -0.005 0.000 1.049 198 K CA 1.228 57.511 56.287 -0.008 0.000 0.931 198 K CB 0.044 32.539 32.500 -0.008 0.000 0.714 198 K HN 0.053 nan 8.250 nan 0.000 0.440 199 V N 0.885 120.798 119.914 -0.002 0.000 2.287 199 V HA -0.267 3.853 4.120 0.000 0.000 0.248 199 V C 2.332 178.424 176.094 -0.004 0.000 1.053 199 V CA 1.698 63.997 62.300 -0.001 0.000 1.027 199 V CB -0.269 31.556 31.823 0.002 0.000 0.646 199 V HN 0.177 nan 8.190 nan 0.000 0.447 200 V N 0.175 120.086 119.914 -0.005 0.000 2.332 200 V HA -0.296 3.824 4.120 0.000 0.000 0.248 200 V C 2.293 178.381 176.094 -0.010 0.000 1.055 200 V CA 2.286 64.581 62.300 -0.009 0.000 1.038 200 V CB -0.736 31.079 31.823 -0.014 0.000 0.651 200 V HN 0.591 nan 8.190 nan 0.000 0.450 201 D N -0.307 120.087 120.400 -0.010 0.000 2.104 201 D HA -0.198 4.442 4.640 0.000 0.000 0.194 201 D C 2.338 178.634 176.300 -0.007 0.000 0.994 201 D CA 1.429 55.424 54.000 -0.009 0.000 0.830 201 D CB -0.303 40.492 40.800 -0.009 0.000 0.959 201 D HN 0.548 nan 8.370 nan 0.000 0.452 202 Q N -0.006 119.791 119.800 -0.006 0.000 2.124 202 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 202 Q C 2.477 178.474 176.000 -0.005 0.000 0.977 202 Q CA 0.597 56.397 55.803 -0.004 0.000 0.850 202 Q CB -0.037 28.699 28.738 -0.004 0.000 0.901 202 Q HN 0.314 nan 8.270 nan 0.000 0.429 203 L N 0.121 121.341 121.223 -0.005 0.000 2.141 203 L HA -0.141 4.199 4.340 0.000 0.000 0.209 203 L C 2.194 179.060 176.870 -0.006 0.000 1.094 203 L CA 0.706 55.543 54.840 -0.005 0.000 0.763 203 L CB -0.249 41.807 42.059 -0.006 0.000 0.908 203 L HN 0.279 nan 8.230 nan 0.000 0.437 204 I N -0.899 119.667 120.570 -0.007 0.000 2.252 204 I HA -0.255 3.915 4.170 0.000 0.000 0.245 204 I C 2.408 178.521 176.117 -0.006 0.000 1.102 204 I CA 1.001 62.297 61.300 -0.007 0.000 1.385 204 I CB -0.138 37.857 38.000 -0.008 0.000 1.064 204 I HN 0.010 nan 8.210 nan 0.000 0.414 205 V N 0.267 120.178 119.914 -0.005 0.000 2.295 205 V HA -0.331 3.789 4.120 0.000 0.000 0.246 205 V C 2.432 178.524 176.094 -0.004 0.000 1.049 205 V CA 1.964 64.262 62.300 -0.004 0.000 1.024 205 V CB -0.733 31.088 31.823 -0.003 0.000 0.648 205 V HN 0.477 nan 8.190 nan 0.000 0.447 206 Q N 0.504 120.301 119.800 -0.004 0.000 2.112 206 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 206 Q C 2.425 178.422 176.000 -0.004 0.000 0.987 206 Q CA 2.504 58.305 55.803 -0.004 0.000 0.858 206 Q CB -0.161 28.575 28.738 -0.004 0.000 0.905 206 Q HN 0.825 nan 8.270 nan 0.000 0.420 207 S N -0.292 115.405 115.700 -0.004 0.000 2.371 207 S HA -0.173 4.297 4.470 0.000 0.000 0.224 207 S C 1.860 176.458 174.600 -0.004 0.000 1.029 207 S CA 0.957 59.154 58.200 -0.005 0.000 0.978 207 S CB -0.435 62.762 63.200 -0.006 0.000 0.833 207 S HN 0.396 nan 8.310 nan 0.000 0.466 208 R N 1.519 122.017 120.500 -0.004 0.000 2.303 208 R HA -0.021 4.319 4.340 0.000 0.000 0.225 208 R C 0.138 176.436 176.300 -0.003 0.000 1.114 208 R CA 0.958 57.056 56.100 -0.004 0.000 1.007 208 R CB -0.051 30.247 30.300 -0.004 0.000 0.861 208 R HN 0.449 nan 8.270 nan 0.000 0.471 209 E N 0.000 120.198 120.200 -0.003 0.000 2.725 209 E HA 0.000 4.350 4.350 0.000 0.000 0.291 209 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 209 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440